Entering Gaussian System, Link 0=g16 Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/itorrence/job_39017594/Gau-1476684.inp" -scrdir="/scratch/itorrence/job_39017594/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 1476687. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-May-2025 ****************************************** %chk=IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig _IRCr.chk %nprocshared=12 Will use up to 12 processors via shared memory. %mem=24GB ---------------------------------------------------------------------- # irc=(reverse,rcfc,maxpoints=512,lqa,nogradstop) mpw1pw91/6-31+g(d,p) ---------------------------------------------------------------------- 1/10=5,18=10,22=2,26=3,38=1,42=512,44=3,45=2,108=-1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/18=10,22=2,26=3,42=512,44=3,45=2,108=-1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,22=2,26=3,42=512,44=3,45=2,108=-1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -5.06482 0.19859 0.31226 C -2.04207 0.16087 -0.68358 C -2.20402 -1.0918 -0.21277 C -3.06357 -2.07208 -0.96501 C -4.48739 -2.20802 -0.37286 C -5.25019 -0.90778 -0.52446 H -2.50957 0.38942 -1.64333 H -3.14863 -1.77695 -2.01537 H -2.60239 -3.06597 -0.95101 H -5.01769 -3.00049 -0.90987 H -4.43485 -2.52466 0.67287 H -5.43261 -0.63316 -1.5678 C -5.44567 1.55742 -0.1559 H -5.94852 1.54859 -1.1233 H -6.05525 2.0848 0.58384 H -4.52475 2.14442 -0.26217 C -4.68128 0.08794 1.74289 H -3.94374 0.85643 1.99056 H -5.56151 0.3108 2.36097 H -4.28772 -0.88564 2.02298 C -1.55981 -1.6229 1.03726 H -0.73962 -2.30041 0.77422 H -1.1481 -0.84255 1.67696 H -2.26089 -2.2153 1.63534 C -1.21681 1.27063 -0.11161 H -1.83454 2.17562 -0.02868 H -0.86885 1.0396 0.89816 C 0.00628 1.59978 -0.99629 H 0.64551 0.71497 -1.04729 H -0.34059 1.78836 -2.02012 C 1.88886 2.72295 0.23527 H 2.36289 3.66167 0.52287 C 0.77462 2.80404 -0.50766 C 0.20785 4.13796 -0.9117 H -0.833 4.25451 -0.58625 H 0.78023 4.96514 -0.48776 H 0.21 4.24899 -2.00228 C 2.60232 1.49304 0.70832 H 2.02981 0.58528 0.49492 N -7.83022 -1.75117 0.09153 H -8.13306 -2.26145 -0.73357 H -7.84005 -2.39919 0.87425 H -8.52143 -1.02944 0.27642 H -6.44722 -1.17259 -0.14062 H 2.70294 1.54638 1.79947 C 4.00271 1.36117 0.07757 H 3.89506 1.31233 -1.01013 H 4.57117 2.2751 0.29576 C 4.78317 0.16708 0.56778 C 5.20723 0.21056 2.00869 H 4.3485 0.1159 2.68235 H 5.9201 -0.57094 2.27068 H 5.67772 1.1738 2.23194 C 5.06228 -0.83601 -0.28072 H 4.73698 -0.74062 -1.31474 C 5.80412 -2.086 0.02681 H 5.2769 -2.96381 -0.34896 H 5.99982 -2.22406 1.08787 Cl 7.42033 -2.11831 -0.79799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 512 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = ReadFC from chk Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ ******** Start new reaction path calculation ******** RCFC Option Requested - Data Read From Chk File: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRC r.chk" Energy From Chk = -1298.9489130 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1514 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.226294 0.225490 0.335164 2 6 0 -2.195171 0.186003 -0.660534 3 6 0 -2.357424 -1.065749 -0.189536 4 6 0 -3.218411 -2.044813 -0.940977 5 6 0 -4.643113 -2.180624 -0.348217 6 6 0 -5.405037 -0.880694 -0.499336 7 1 0 -2.663815 0.415988 -1.619046 8 1 0 -3.303825 -1.749069 -1.991112 9 1 0 -2.758043 -3.038576 -0.927833 10 1 0 -5.172340 -2.975393 -0.885639 11 1 0 -4.588683 -2.498127 0.697514 12 1 0 -5.597816 -0.604674 -1.542549 13 6 0 -5.602768 1.584724 -0.132265 14 1 0 -6.103064 1.576920 -1.100381 15 1 0 -6.212854 2.113857 0.605962 16 1 0 -4.681816 2.169383 -0.237131 17 6 0 -4.835582 0.114409 1.766244 18 1 0 -4.094209 0.878535 2.007095 19 1 0 -5.709461 0.338293 2.390297 20 1 0 -4.443727 -0.859057 2.046934 21 6 0 -1.713499 -1.597123 1.060489 22 1 0 -0.894396 -2.275335 0.797882 23 1 0 -1.301104 -0.816967 1.699710 24 1 0 -2.414536 -2.188120 1.659573 25 6 0 -1.370101 1.296253 -0.088370 26 1 0 -1.988648 2.201016 -0.005107 27 1 0 -1.021995 1.065102 0.921341 28 6 0 -0.147058 1.626083 -0.972830 29 1 0 0.492411 0.741373 -1.024203 30 1 0 -0.494029 1.814850 -1.996558 31 6 0 1.735423 2.749360 0.258863 32 1 0 2.209347 3.688075 0.546687 33 6 0 0.621215 2.830347 -0.484196 34 6 0 0.054342 4.164288 -0.888115 35 1 0 -0.986647 4.280617 -0.562730 36 1 0 0.626673 4.991549 -0.464135 37 1 0 0.056468 4.275347 -1.978703 38 6 0 2.448775 1.519422 0.731881 39 1 0 1.876228 0.611800 0.518418 40 7 0 -7.969935 -1.726401 0.113601 41 1 0 -8.273363 -2.236354 -0.711626 42 1 0 -7.977539 -2.374609 0.897856 43 1 0 -8.656588 -1.003168 0.299372 44 1 0 -6.637106 -1.143975 -0.110850 45 1 0 2.549324 1.572680 1.823026 46 6 0 3.849131 1.387509 0.101125 47 1 0 3.741451 1.338679 -0.986574 48 1 0 4.417613 2.301420 0.319294 49 6 0 4.629630 0.193433 0.591301 50 6 0 5.053660 0.236880 2.032208 51 1 0 4.194895 0.142258 2.705804 52 1 0 5.766527 -0.544622 2.294222 53 1 0 5.524119 1.200147 2.255491 54 6 0 4.908715 -0.809668 -0.257187 55 1 0 4.583311 -0.714265 -1.291187 56 6 0 5.650520 -2.059632 0.050354 57 1 0 5.123335 -2.937478 -0.325436 58 1 0 5.846257 -2.197709 1.111407 59 17 0 7.266780 -2.092017 -0.774460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686737 0.0704794 0.0628565 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.8545907246 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94890029 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93552559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.78780 -14.61100 -10.47251 -10.40222 -10.39497 Alpha occ. eigenvalues -- -10.39394 -10.39104 -10.37032 -10.36825 -10.35688 Alpha occ. eigenvalues -- -10.35641 -10.34751 -10.34702 -10.33270 -10.32866 Alpha occ. eigenvalues -- -10.32591 -10.31781 -10.31434 -10.31181 -10.31146 Alpha occ. eigenvalues -- -10.30833 -10.30296 -9.56618 -7.30600 -7.29637 Alpha occ. eigenvalues -- -7.29621 -1.09324 -1.02208 -0.96577 -0.93582 Alpha occ. eigenvalues -- -0.93147 -0.91720 -0.90002 -0.87813 -0.87335 Alpha occ. eigenvalues -- -0.84709 -0.83894 -0.80804 -0.79215 -0.77580 Alpha occ. eigenvalues -- -0.77079 -0.73338 -0.71995 -0.69726 -0.68489 Alpha occ. eigenvalues -- -0.68450 -0.68331 -0.65276 -0.64539 -0.63553 Alpha occ. eigenvalues -- -0.61390 -0.61155 -0.60147 -0.59974 -0.59040 Alpha occ. eigenvalues -- -0.56967 -0.56447 -0.56014 -0.55547 -0.54854 Alpha occ. eigenvalues -- -0.54382 -0.54021 -0.53138 -0.52799 -0.51781 Alpha occ. eigenvalues -- -0.51440 -0.51101 -0.50449 -0.50274 -0.49779 Alpha occ. eigenvalues -- -0.48759 -0.48522 -0.48071 -0.47601 -0.46833 Alpha occ. eigenvalues -- -0.46642 -0.45828 -0.45154 -0.44930 -0.43845 Alpha occ. eigenvalues -- -0.43385 -0.43010 -0.42694 -0.40937 -0.40185 Alpha occ. eigenvalues -- -0.36160 -0.35439 -0.34930 -0.32448 -0.30945 Alpha virt. eigenvalues -- -0.20903 -0.13636 -0.10384 -0.09878 -0.09400 Alpha virt. eigenvalues -- -0.08504 -0.07255 -0.07235 -0.06913 -0.06383 Alpha virt. eigenvalues -- -0.06234 -0.06133 -0.05155 -0.04604 -0.04288 Alpha virt. eigenvalues -- -0.04138 -0.03851 -0.03594 -0.03189 -0.03027 Alpha virt. eigenvalues -- -0.02710 -0.02389 -0.02212 -0.01663 -0.01525 Alpha virt. eigenvalues -- -0.01182 -0.00918 -0.00705 -0.00642 -0.00112 Alpha virt. eigenvalues -- 0.00320 0.00406 0.00605 0.01028 0.01125 Alpha virt. eigenvalues -- 0.01163 0.01614 0.01865 0.02288 0.02689 Alpha virt. eigenvalues -- 0.02742 0.03306 0.03677 0.03898 0.03987 Alpha virt. eigenvalues -- 0.04064 0.04332 0.04790 0.05193 0.05422 Alpha virt. eigenvalues -- 0.05676 0.05851 0.06270 0.06585 0.06779 Alpha virt. eigenvalues -- 0.06968 0.07354 0.07516 0.07532 0.08243 Alpha virt. eigenvalues -- 0.08461 0.08936 0.09147 0.09451 0.09630 Alpha virt. eigenvalues -- 0.09843 0.09999 0.10118 0.10280 0.10583 Alpha virt. eigenvalues -- 0.10778 0.10921 0.11581 0.11689 0.11824 Alpha virt. eigenvalues -- 0.12096 0.12590 0.13126 0.13275 0.13432 Alpha virt. eigenvalues -- 0.13576 0.13645 0.13748 0.14119 0.14406 Alpha virt. eigenvalues -- 0.14679 0.14879 0.15085 0.15349 0.15522 Alpha virt. eigenvalues -- 0.15744 0.15950 0.16199 0.16427 0.16682 Alpha virt. eigenvalues -- 0.16905 0.17237 0.17404 0.17742 0.17897 Alpha virt. eigenvalues -- 0.18388 0.18527 0.18971 0.19395 0.19974 Alpha virt. eigenvalues -- 0.20162 0.20615 0.20745 0.21032 0.21139 Alpha virt. eigenvalues -- 0.21368 0.21853 0.22011 0.22328 0.22507 Alpha virt. eigenvalues -- 0.23304 0.23613 0.23989 0.24436 0.24609 Alpha virt. eigenvalues -- 0.25155 0.25538 0.26231 0.26425 0.26792 Alpha virt. eigenvalues -- 0.27035 0.27424 0.27593 0.28074 0.28682 Alpha virt. eigenvalues -- 0.29424 0.30002 0.30409 0.31847 0.32239 Alpha virt. eigenvalues -- 0.32667 0.32796 0.33260 0.34387 0.35115 Alpha virt. eigenvalues -- 0.35786 0.36042 0.36385 0.37215 0.38828 Alpha virt. eigenvalues -- 0.39780 0.42213 0.44501 0.46479 0.52405 Alpha virt. eigenvalues -- 0.54783 0.55315 0.55381 0.56086 0.57662 Alpha virt. eigenvalues -- 0.57839 0.58276 0.58737 0.59600 0.59647 Alpha virt. eigenvalues -- 0.60489 0.60888 0.61195 0.61314 0.61942 Alpha virt. eigenvalues -- 0.63015 0.63358 0.63639 0.64174 0.64568 Alpha virt. eigenvalues -- 0.65230 0.65393 0.65842 0.66101 0.66766 Alpha virt. eigenvalues -- 0.67013 0.67939 0.68133 0.68303 0.68799 Alpha virt. eigenvalues -- 0.68960 0.69331 0.70016 0.70363 0.70578 Alpha virt. eigenvalues -- 0.70871 0.71556 0.71842 0.73370 0.73596 Alpha virt. eigenvalues -- 0.73901 0.74574 0.74976 0.75441 0.75887 Alpha virt. eigenvalues -- 0.76031 0.77406 0.77729 0.78630 0.79070 Alpha virt. eigenvalues -- 0.80093 0.80654 0.81478 0.81952 0.82477 Alpha virt. eigenvalues -- 0.83101 0.84746 0.84845 0.85932 0.87053 Alpha virt. eigenvalues -- 0.87163 0.87701 0.88026 0.88934 0.89279 Alpha virt. eigenvalues -- 0.89584 0.90411 0.90794 0.91466 0.91933 Alpha virt. eigenvalues -- 0.92227 0.92505 0.93698 0.94380 0.94547 Alpha virt. eigenvalues -- 0.95281 0.95525 0.95674 0.96121 0.96722 Alpha virt. eigenvalues -- 0.97743 0.98436 0.98991 0.99834 1.00398 Alpha virt. eigenvalues -- 1.00930 1.01024 1.01274 1.02016 1.02966 Alpha virt. eigenvalues -- 1.04591 1.04916 1.05754 1.06306 1.07330 Alpha virt. eigenvalues -- 1.07611 1.08044 1.08195 1.09348 1.09600 Alpha virt. eigenvalues -- 1.10392 1.10721 1.12137 1.12500 1.14153 Alpha virt. eigenvalues -- 1.14497 1.15219 1.16331 1.17345 1.18122 Alpha virt. eigenvalues -- 1.18528 1.18625 1.19121 1.20215 1.21244 Alpha virt. eigenvalues -- 1.23276 1.23348 1.23769 1.24755 1.26323 Alpha virt. eigenvalues -- 1.26726 1.27272 1.29056 1.29764 1.31231 Alpha virt. eigenvalues -- 1.32309 1.33645 1.34107 1.37234 1.37534 Alpha virt. eigenvalues -- 1.38313 1.39939 1.40448 1.42576 1.43694 Alpha virt. eigenvalues -- 1.45484 1.46657 1.47594 1.47834 1.50205 Alpha virt. eigenvalues -- 1.55673 1.56745 1.59146 1.60146 1.61281 Alpha virt. eigenvalues -- 1.62205 1.63385 1.64336 1.64788 1.65667 Alpha virt. eigenvalues -- 1.67091 1.68066 1.68555 1.70485 1.71910 Alpha virt. eigenvalues -- 1.72654 1.72665 1.74660 1.75478 1.76284 Alpha virt. eigenvalues -- 1.76487 1.78780 1.79109 1.79500 1.80286 Alpha virt. eigenvalues -- 1.80896 1.81292 1.81605 1.82118 1.83342 Alpha virt. eigenvalues -- 1.84716 1.85031 1.85672 1.87722 1.89038 Alpha virt. eigenvalues -- 1.89282 1.90006 1.90502 1.91367 1.92256 Alpha virt. eigenvalues -- 1.92893 1.94912 1.95768 1.96372 1.97545 Alpha virt. eigenvalues -- 1.97677 1.98312 1.98956 1.99185 1.99246 Alpha virt. eigenvalues -- 2.00050 2.01250 2.01763 2.02373 2.03227 Alpha virt. eigenvalues -- 2.04218 2.04405 2.04745 2.05541 2.07002 Alpha virt. eigenvalues -- 2.07750 2.08148 2.08402 2.08686 2.09334 Alpha virt. eigenvalues -- 2.10678 2.11063 2.11926 2.12315 2.12689 Alpha virt. eigenvalues -- 2.12982 2.13572 2.14864 2.14984 2.16214 Alpha virt. eigenvalues -- 2.17389 2.17569 2.18954 2.19548 2.19874 Alpha virt. eigenvalues -- 2.20587 2.22176 2.22739 2.23475 2.24144 Alpha virt. eigenvalues -- 2.24701 2.25911 2.26453 2.27029 2.28480 Alpha virt. eigenvalues -- 2.29310 2.30308 2.31636 2.32582 2.33129 Alpha virt. eigenvalues -- 2.34034 2.34348 2.35652 2.36136 2.38533 Alpha virt. eigenvalues -- 2.38927 2.39828 2.40405 2.41300 2.42143 Alpha virt. eigenvalues -- 2.42687 2.43129 2.44329 2.45991 2.46577 Alpha virt. eigenvalues -- 2.48485 2.48771 2.49651 2.50320 2.51183 Alpha virt. eigenvalues -- 2.51597 2.52696 2.53085 2.53744 2.56565 Alpha virt. eigenvalues -- 2.57059 2.57833 2.58529 2.58963 2.60292 Alpha virt. eigenvalues -- 2.62160 2.62291 2.62927 2.63111 2.64270 Alpha virt. eigenvalues -- 2.64815 2.66906 2.67192 2.67788 2.69213 Alpha virt. eigenvalues -- 2.69584 2.70956 2.71423 2.71556 2.71707 Alpha virt. eigenvalues -- 2.73484 2.74401 2.75954 2.76099 2.77019 Alpha virt. eigenvalues -- 2.78172 2.78557 2.79040 2.79566 2.80170 Alpha virt. eigenvalues -- 2.80435 2.80686 2.81354 2.81534 2.82563 Alpha virt. eigenvalues -- 2.83337 2.84939 2.86224 2.87450 2.88717 Alpha virt. eigenvalues -- 2.88926 2.92741 2.97887 2.99297 3.00680 Alpha virt. eigenvalues -- 3.03004 3.05189 3.05668 3.08187 3.15612 Alpha virt. eigenvalues -- 3.17354 3.20815 3.21625 3.23638 3.24145 Alpha virt. eigenvalues -- 3.25215 3.26579 3.27649 3.28016 3.28231 Alpha virt. eigenvalues -- 3.29403 3.29738 3.33459 3.33654 3.35205 Alpha virt. eigenvalues -- 3.36085 3.36627 3.36979 3.39592 3.40423 Alpha virt. eigenvalues -- 3.41072 3.42091 3.42487 3.42573 3.43060 Alpha virt. eigenvalues -- 3.43462 3.44885 3.45534 3.46491 3.46810 Alpha virt. eigenvalues -- 3.48392 3.49682 3.50981 3.54499 3.56879 Alpha virt. eigenvalues -- 4.11323 4.24685 4.27567 4.29277 4.30929 Alpha virt. eigenvalues -- 4.33836 4.38739 4.40960 4.43459 4.45194 Alpha virt. eigenvalues -- 4.47050 4.47898 4.49106 4.49804 4.54832 Alpha virt. eigenvalues -- 4.61707 4.63019 4.63832 4.66073 4.68528 Alpha virt. eigenvalues -- 4.70566 4.73984 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.383945 2 C 0.158345 3 C 0.241877 4 C -0.305064 5 C -0.399933 6 C -0.260500 7 H 0.136667 8 H 0.178493 9 H 0.189538 10 H 0.176943 11 H 0.168368 12 H 0.209149 13 C -0.604784 14 H 0.193708 15 H 0.206749 16 H 0.232654 17 C -0.645837 18 H 0.224165 19 H 0.213767 20 H 0.183933 21 C -0.737382 22 H 0.203936 23 H 0.169603 24 H 0.155855 25 C -0.744975 26 H 0.150578 27 H 0.153364 28 C -0.565653 29 H 0.166064 30 H 0.162917 31 C -0.209721 32 H 0.141940 33 C 0.667286 34 C -0.689273 35 H 0.149547 36 H 0.176999 37 H 0.181141 38 C -0.319990 39 H 0.140828 40 N -0.844732 41 H 0.372482 42 H 0.367790 43 H 0.369315 44 H 0.314997 45 H 0.167481 46 C -0.650724 47 H 0.165182 48 H 0.176371 49 C 0.588424 50 C -0.690240 51 H 0.174185 52 H 0.167875 53 H 0.182803 54 C -0.096707 55 H 0.155156 56 C -0.503535 57 H 0.215632 58 H 0.194757 59 Cl -0.061756 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.383945 2 C 0.295012 3 C 0.241877 4 C 0.062968 5 C -0.054622 6 C 0.263645 13 C 0.028326 17 C -0.023973 21 C -0.207988 25 C -0.441033 28 C -0.236672 31 C -0.067781 33 C 0.667286 34 C -0.181586 38 C -0.011681 40 N 0.264854 46 C -0.309171 49 C 0.588424 50 C -0.165377 54 C 0.058449 56 C -0.093146 59 Cl -0.061756 Electronic spatial extent (au): = 16636.6339 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -29.9138 Y= -2.5201 Z= 2.4688 Tot= 30.1211 Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.3077 YY= -125.2650 ZZ= -137.1005 XY= 35.7798 XZ= 4.9960 YZ= -1.7862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 108.9936 YY= -48.5790 ZZ= -60.4146 XY= 35.7798 XZ= 4.9960 YZ= -1.7862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1667.5161 YYY= -40.6877 ZZZ= -5.3825 XYY= -90.6964 XXY= -178.4066 XXZ= 96.7101 XZZ= -19.3605 YZZ= -13.0979 YYZ= -0.8891 XYZ= -9.0926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8121.2446 YYYY= -3086.0800 ZZZZ= -892.2121 XXXY= 2459.8728 XXXZ= 135.9533 YYYX= 252.9010 YYYZ= -3.4848 ZZZX= -22.6201 ZZZY= -3.1136 XXYY= -2884.3392 XXZZ= -2856.3148 YYZZ= -682.7553 XXYZ= -55.5979 YYXZ= 34.0287 ZZXY= 39.4040 N-N= 1.873854590725D+03 E-N=-6.762216046825D+03 KE= 1.289653081670D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 385.340 3.706 381.789 6.343 17.083 328.853 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001349 -0.003357192 0.000414782 2 6 0.000409771 0.000297943 0.000171394 3 6 0.000067354 0.000129833 0.000121716 4 6 -0.000523597 0.000079854 -0.000123159 5 6 -0.000995476 -0.000562081 -0.000106665 6 6 -0.000183517 0.003219737 -0.000684700 7 1 -0.000113363 -0.000038652 -0.000153590 8 1 -0.000038018 -0.000006054 -0.000017294 9 1 0.000044134 -0.000326931 -0.000002882 10 1 0.000343603 0.000541150 0.000315431 11 1 -0.000035180 0.000163207 -0.000149149 12 1 0.000370649 -0.000845561 0.000899802 13 6 -0.001033198 0.000360130 0.000243494 14 1 -0.000304009 0.000122922 -0.000382177 15 1 -0.000082008 -0.000011735 -0.000111381 16 1 0.000685533 0.000367331 -0.000055529 17 6 -0.000593012 -0.000232862 -0.001002107 18 1 0.000859628 0.000872351 0.000413657 19 1 -0.000672508 0.000483739 0.000407856 20 1 0.000277436 -0.000477276 -0.000267158 21 6 -0.000049824 0.000111185 -0.000012173 22 1 0.000255517 -0.000201969 -0.000057694 23 1 0.000067772 0.000095383 0.000038392 24 1 -0.000172123 -0.000079553 0.000050251 25 6 -0.000029992 0.000069865 -0.000064050 26 1 0.000131867 -0.000172948 -0.000002859 27 1 -0.000006842 0.000012373 0.000006031 28 6 -0.000031698 -0.000033163 0.000040094 29 1 -0.000032689 0.000030809 0.000003121 30 1 -0.000003438 -0.000001352 -0.000029431 31 6 -0.000055486 0.000037191 -0.000035698 32 1 0.000001198 0.000004785 0.000000291 33 6 0.000025401 0.000001650 0.000029761 34 6 -0.000036309 0.000015898 0.000027531 35 1 0.000066832 -0.000011278 -0.000011517 36 1 -0.000016918 -0.000019104 -0.000007015 37 1 0.000003398 -0.000001169 -0.000002222 38 6 0.000024365 0.000021128 0.000007114 39 1 -0.000028730 -0.000038737 -0.000009997 40 7 0.002133635 -0.000293914 0.000162372 41 1 0.000153568 0.000031122 -0.000198935 42 1 0.000457662 0.000686528 -0.000661224 43 1 -0.001549519 0.001139018 0.000339307 44 1 0.000182078 -0.002178356 0.000436496 45 1 0.000007323 -0.000000552 0.000014086 46 6 0.000011405 -0.000013339 0.000008055 47 1 -0.000001370 -0.000001506 -0.000000171 48 1 0.000005520 0.000005641 0.000001220 49 6 -0.000008282 0.000016756 -0.000006754 50 6 0.000014717 0.000006789 -0.000000931 51 1 -0.000006644 -0.000002856 0.000003790 52 1 0.000000873 -0.000001939 0.000002218 53 1 -0.000002592 -0.000010483 -0.000003021 54 6 -0.000002565 0.000009897 -0.000011976 55 1 0.000005973 -0.000003649 0.000006653 56 6 -0.000018458 -0.000025694 0.000000504 57 1 0.000002456 0.000009055 0.000008833 58 1 0.000002903 0.000004201 -0.000002274 59 17 0.000013444 0.000002434 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357192 RMS 0.000520540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15142 NET REACTION COORDINATE UP TO THIS POINT = 0.15142 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.227880 0.220663 0.335318 2 6 0 -2.194808 0.186302 -0.660644 3 6 0 -2.357564 -1.065362 -0.189635 4 6 0 -3.220118 -2.044907 -0.940900 5 6 0 -4.645461 -2.179956 -0.348273 6 6 0 -5.407080 -0.878052 -0.497890 7 1 0 -2.665323 0.415729 -1.619330 8 1 0 -3.306545 -1.748830 -1.991049 9 1 0 -2.759394 -3.039500 -0.927313 10 1 0 -5.173702 -2.971360 -0.886512 11 1 0 -4.591860 -2.496980 0.697141 12 1 0 -5.607099 -0.604485 -1.539081 13 6 0 -5.606231 1.584629 -0.132695 14 1 0 -6.109867 1.574791 -1.101743 15 1 0 -6.222874 2.113747 0.602772 16 1 0 -4.684831 2.178552 -0.237063 17 6 0 -4.834940 0.114239 1.766353 18 1 0 -4.093932 0.891756 2.005735 19 1 0 -5.712820 0.335648 2.391488 20 1 0 -4.431406 -0.861488 2.047213 21 6 0 -1.713334 -1.597250 1.060373 22 1 0 -0.891250 -2.275309 0.798682 23 1 0 -1.301701 -0.815365 1.699739 24 1 0 -2.414663 -2.189554 1.659163 25 6 0 -1.369703 1.295993 -0.088644 26 1 0 -1.987053 2.200044 -0.004221 27 1 0 -1.021693 1.064032 0.920649 28 6 0 -0.146919 1.625982 -0.972980 29 1 0 0.492565 0.741423 -1.024732 30 1 0 -0.493841 1.814875 -1.996736 31 6 0 1.735435 2.749369 0.258810 32 1 0 2.209276 3.688094 0.546851 33 6 0 0.621299 2.830305 -0.484264 34 6 0 0.054545 4.164229 -0.888149 35 1 0 -0.986096 4.280756 -0.562708 36 1 0 0.626967 4.991174 -0.464161 37 1 0 0.056755 4.275273 -1.978734 38 6 0 2.448857 1.519384 0.731907 39 1 0 1.876298 0.611512 0.518512 40 7 0 -7.960536 -1.723549 0.112994 41 1 0 -8.248532 -2.239718 -0.718914 42 1 0 -7.963714 -2.376041 0.892596 43 1 0 -8.664073 -1.001617 0.295377 44 1 0 -6.668647 -1.163578 -0.097167 45 1 0 2.549509 1.572714 1.823100 46 6 0 3.849235 1.387426 0.101174 47 1 0 3.741495 1.338566 -0.986529 48 1 0 4.417750 2.301353 0.319300 49 6 0 4.629675 0.193368 0.591335 50 6 0 5.053684 0.236778 2.032253 51 1 0 4.194864 0.142170 2.705795 52 1 0 5.766498 -0.544744 2.294288 53 1 0 5.524162 1.199960 2.255559 54 6 0 4.908749 -0.809773 -0.257133 55 1 0 4.583362 -0.714398 -1.291124 56 6 0 5.650491 -2.059760 0.050459 57 1 0 5.123283 -2.937561 -0.325279 58 1 0 5.846290 -2.197760 1.111530 59 17 0 7.266809 -2.092184 -0.774345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3687254 0.0704853 0.0628623 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.7651316190 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000125 -0.000029 -0.000020 Rot= 1.000000 0.000003 0.000001 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94898744 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.91763575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002096732 0.000524573 0.000471260 2 6 -0.000002263 -0.000377573 -0.000390655 3 6 0.000066697 -0.000043294 -0.000171581 4 6 -0.000144810 0.000140990 0.000108289 5 6 -0.001151255 0.001247434 0.000301372 6 6 0.002123719 0.000572774 -0.000835013 7 1 0.000147056 -0.000005764 0.000391138 8 1 0.000074618 -0.000074107 0.000086958 9 1 -0.000251284 0.000170261 -0.000081769 10 1 -0.000280639 -0.001016099 -0.000448063 11 1 0.000116461 -0.000099610 0.000139635 12 1 -0.000145144 -0.000728524 0.000271568 13 6 0.000376751 0.001475539 -0.000106901 14 1 0.000769030 0.000145894 0.000753694 15 1 0.000689407 -0.000812825 -0.000500752 16 1 -0.002244185 -0.001867255 0.000170525 17 6 0.003249851 0.000824452 0.001922675 18 1 -0.002820588 -0.003507041 -0.000619739 19 1 0.001264631 -0.000313170 -0.000496669 20 1 -0.001394908 0.003475700 -0.000805741 21 6 0.000782704 -0.000240707 0.000149153 22 1 -0.000716012 0.000521954 0.000147845 23 1 -0.000248439 -0.000478346 -0.000229650 24 1 0.000178506 0.000209270 -0.000124606 25 6 0.000399871 -0.000261090 -0.000141777 26 1 -0.000318385 0.000360500 0.000003722 27 1 0.000102356 -0.000025907 0.000155604 28 6 0.000015174 0.000041639 0.000002576 29 1 0.000020529 -0.000017172 0.000009527 30 1 -0.000018527 0.000007581 -0.000009018 31 6 0.000018556 0.000019980 0.000021008 32 1 0.000000198 -0.000006625 -0.000001863 33 6 0.000011977 -0.000086260 -0.000024238 34 6 0.000060186 -0.000046593 -0.000044432 35 1 -0.000108559 -0.000015223 0.000022798 36 1 0.000059929 0.000091931 0.000032061 37 1 -0.000007545 -0.000000411 -0.000004398 38 6 -0.000032952 -0.000053874 0.000011354 39 1 0.000027528 0.000086118 0.000012596 40 7 -0.001629830 0.003765497 -0.002447875 41 1 0.000603121 0.002125373 0.002143937 42 1 0.000188873 0.000517371 0.000701767 43 1 0.004403773 -0.004666125 -0.001099272 44 1 -0.002137457 -0.001573400 0.000575770 45 1 -0.000008384 -0.000004194 -0.000021466 46 6 -0.000017643 0.000008177 -0.000007289 47 1 0.000003373 -0.000000496 0.000005737 48 1 0.000000884 -0.000004256 0.000000490 49 6 0.000013879 0.000002076 -0.000011926 50 6 -0.000014078 -0.000026034 -0.000004706 51 1 -0.000001088 0.000000784 -0.000002206 52 1 0.000009390 -0.000014669 0.000004170 53 1 0.000009199 0.000027667 0.000003118 54 6 0.000004750 0.000011677 0.000007545 55 1 -0.000000954 -0.000002222 -0.000000051 56 6 -0.000018832 0.000016037 0.000026341 57 1 -0.000002571 -0.000016623 -0.000002122 58 1 -0.000002484 0.000002574 -0.000015023 59 17 0.000022573 -0.000008336 -0.000005427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666125 RMS 0.000971541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13938 NET REACTION COORDINATE UP TO THIS POINT = 0.29080 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.230697 0.219977 0.335203 2 6 0 -2.194489 0.185919 -0.660769 3 6 0 -2.357325 -1.065334 -0.189754 4 6 0 -3.220535 -2.044860 -0.940675 5 6 0 -4.646899 -2.179277 -0.348145 6 6 0 -5.405949 -0.877107 -0.497252 7 1 0 -2.665948 0.416500 -1.617867 8 1 0 -3.307802 -1.748915 -1.990772 9 1 0 -2.762182 -3.039616 -0.927464 10 1 0 -5.173529 -2.974445 -0.887858 11 1 0 -4.592717 -2.496492 0.697404 12 1 0 -5.617230 -0.608145 -1.537267 13 6 0 -5.607384 1.585094 -0.132834 14 1 0 -6.109196 1.577199 -1.100855 15 1 0 -6.225230 2.111251 0.601316 16 1 0 -4.689642 2.170914 -0.235178 17 6 0 -4.833785 0.115696 1.766626 18 1 0 -4.094556 0.874987 2.006917 19 1 0 -5.707450 0.337793 2.393706 20 1 0 -4.441000 -0.853943 2.040539 21 6 0 -1.712937 -1.597209 1.060398 22 1 0 -0.893230 -2.275125 0.798772 23 1 0 -1.301726 -0.817246 1.699857 24 1 0 -2.414687 -2.188479 1.658665 25 6 0 -1.369300 1.295906 -0.088687 26 1 0 -1.987987 2.200135 -0.004014 27 1 0 -1.020595 1.063742 0.920784 28 6 0 -0.146838 1.626040 -0.973009 29 1 0 0.492727 0.741506 -1.024952 30 1 0 -0.493775 1.814884 -1.996894 31 6 0 1.735524 2.749409 0.258782 32 1 0 2.209322 3.688124 0.546927 33 6 0 0.621416 2.830250 -0.484337 34 6 0 0.054691 4.164221 -0.888209 35 1 0 -0.986133 4.280488 -0.562743 36 1 0 0.627237 4.991485 -0.464273 37 1 0 0.056894 4.275178 -1.978839 38 6 0 2.448934 1.519391 0.731900 39 1 0 1.876305 0.611815 0.518531 40 7 0 -7.957744 -1.723056 0.111460 41 1 0 -8.235471 -2.225009 -0.722699 42 1 0 -7.956151 -2.373598 0.892729 43 1 0 -8.636118 -1.002629 0.297813 44 1 0 -6.714908 -1.195008 -0.082962 45 1 0 2.549642 1.572691 1.823073 46 6 0 3.849298 1.387427 0.101156 47 1 0 3.741602 1.338492 -0.986536 48 1 0 4.417885 2.301291 0.319271 49 6 0 4.629757 0.193385 0.591323 50 6 0 5.053759 0.236781 2.032254 51 1 0 4.194891 0.142151 2.705754 52 1 0 5.766627 -0.544774 2.294371 53 1 0 5.524223 1.200039 2.255565 54 6 0 4.908814 -0.809781 -0.257112 55 1 0 4.583433 -0.714501 -1.291106 56 6 0 5.650520 -2.059759 0.050523 57 1 0 5.123324 -2.937713 -0.325112 58 1 0 5.846379 -2.197746 1.111584 59 17 0 7.266876 -2.092206 -0.774316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3687656 0.0704867 0.0628643 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.0063562263 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000129 -0.000184 0.000063 Rot= 1.000000 -0.000004 -0.000007 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94947863 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93851009D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004193519 -0.002324039 -0.001397076 2 6 0.000406836 -0.000567720 0.000039934 3 6 0.000251187 0.000099106 -0.000287683 4 6 -0.000489789 0.000515225 0.000148718 5 6 -0.002055501 0.000120678 -0.000081331 6 6 0.003779195 0.002559176 0.000612843 7 1 -0.000087269 0.000038643 0.000006265 8 1 0.000108400 -0.000014848 0.000092725 9 1 0.000151129 -0.000280463 -0.000048419 10 1 0.000414247 0.000074981 0.000263790 11 1 0.000268368 -0.000141252 0.000117116 12 1 -0.000461011 -0.000650096 0.000268784 13 6 -0.002205127 -0.001440568 0.000768879 14 1 0.000167508 0.000054726 -0.000378959 15 1 0.000162358 0.000012198 0.000094827 16 1 0.001456233 0.001190739 -0.000198812 17 6 -0.004073861 0.000196949 -0.002039312 18 1 0.003100576 0.003109781 0.000782072 19 1 0.000162243 0.000134942 0.000170689 20 1 0.001477296 -0.003567513 0.001355685 21 6 -0.000303288 -0.000284610 -0.000369761 22 1 0.000239455 -0.000214025 -0.000076154 23 1 0.000140200 0.000320984 0.000227830 24 1 -0.000104644 -0.000004841 0.000112605 25 6 0.000120718 0.000019636 0.000076708 26 1 0.000081589 -0.000139163 0.000006337 27 1 -0.000037024 0.000054683 -0.000072540 28 6 -0.000012275 0.000045144 -0.000064428 29 1 0.000011568 -0.000011491 0.000014052 30 1 -0.000001757 0.000010414 0.000053690 31 6 0.000030159 0.000041254 0.000023319 32 1 0.000000233 0.000002391 0.000003991 33 6 0.000054895 -0.000038241 -0.000054371 34 6 0.000056046 0.000079212 0.000036450 35 1 0.000001807 -0.000014957 -0.000011140 36 1 -0.000038539 -0.000050349 -0.000021981 37 1 -0.000014552 -0.000006602 0.000014207 38 6 0.000019418 0.000062487 0.000018975 39 1 -0.000028717 -0.000026256 -0.000014799 40 7 0.014799472 -0.001682463 0.000807946 41 1 -0.001926711 -0.001932674 -0.002986129 42 1 0.000081341 -0.000366231 -0.000050028 43 1 -0.006037141 0.006440325 0.001044530 44 1 -0.005464219 -0.001404341 0.000996455 45 1 -0.000010759 -0.000003337 -0.000006706 46 6 -0.000019217 -0.000024937 0.000006100 47 1 -0.000003909 0.000004481 0.000000151 48 1 0.000000967 0.000011797 0.000002063 49 6 0.000018606 0.000011909 -0.000012629 50 6 0.000020698 -0.000031648 0.000018281 51 1 0.000006650 0.000006557 -0.000011178 52 1 -0.000019556 0.000018810 -0.000011597 53 1 -0.000010435 -0.000006741 -0.000003499 54 6 0.000014292 -0.000010717 0.000006030 55 1 -0.000009335 0.000003989 0.000001231 56 6 -0.000057786 -0.000023886 0.000023968 57 1 0.000022323 0.000032664 0.000004649 58 1 0.000000479 0.000009693 -0.000012354 59 17 0.000039448 -0.000019562 -0.000011006 ------------------------------------------------------------------- Cartesian Forces: Max 0.014799472 RMS 0.001635017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14370 NET REACTION COORDINATE UP TO THIS POINT = 0.43451 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.234629 0.218284 0.334113 2 6 0 -2.194118 0.185457 -0.660828 3 6 0 -2.357047 -1.065223 -0.190005 4 6 0 -3.220804 -2.044557 -0.940636 5 6 0 -4.648251 -2.178864 -0.347939 6 6 0 -5.403544 -0.875475 -0.496707 7 1 0 -2.666649 0.417245 -1.616639 8 1 0 -3.307313 -1.748574 -1.990320 9 1 0 -2.762473 -3.040023 -0.928039 10 1 0 -5.172285 -2.977550 -0.887986 11 1 0 -4.590352 -2.497057 0.698125 12 1 0 -5.625478 -0.612733 -1.536747 13 6 0 -5.607891 1.584631 -0.132451 14 1 0 -6.106350 1.579310 -1.101069 15 1 0 -6.223652 2.110343 0.601371 16 1 0 -4.689428 2.171281 -0.235448 17 6 0 -4.834541 0.115423 1.766198 18 1 0 -4.091049 0.880247 2.004999 19 1 0 -5.703110 0.339363 2.396517 20 1 0 -4.435321 -0.857601 2.045657 21 6 0 -1.712965 -1.597381 1.060215 22 1 0 -0.894021 -2.275680 0.798768 23 1 0 -1.301758 -0.817172 1.699961 24 1 0 -2.415018 -2.187419 1.659083 25 6 0 -1.369114 1.295934 -0.088698 26 1 0 -1.988482 2.199955 -0.004001 27 1 0 -1.020226 1.063980 0.920892 28 6 0 -0.146806 1.626122 -0.972994 29 1 0 0.492887 0.741581 -1.024935 30 1 0 -0.493786 1.815092 -1.996773 31 6 0 1.735604 2.749469 0.258813 32 1 0 2.209410 3.688152 0.547041 33 6 0 0.621519 2.830244 -0.484374 34 6 0 0.054783 4.164295 -0.888173 35 1 0 -0.986243 4.280229 -0.562794 36 1 0 0.627327 4.991574 -0.464264 37 1 0 0.056884 4.275181 -1.978821 38 6 0 2.448960 1.519420 0.731913 39 1 0 1.876248 0.611996 0.518462 40 7 0 -7.951065 -1.721301 0.111001 41 1 0 -8.234813 -2.228878 -0.724527 42 1 0 -7.948839 -2.371746 0.893778 43 1 0 -8.649481 -0.996499 0.293360 44 1 0 -6.776022 -1.214116 -0.071358 45 1 0 2.549582 1.572613 1.823052 46 6 0 3.849314 1.387405 0.101179 47 1 0 3.741631 1.338500 -0.986503 48 1 0 4.417933 2.301301 0.319292 49 6 0 4.629791 0.193374 0.591323 50 6 0 5.053779 0.236726 2.032270 51 1 0 4.194893 0.142184 2.705682 52 1 0 5.766573 -0.544829 2.294358 53 1 0 5.524217 1.200028 2.255569 54 6 0 4.908835 -0.809806 -0.257102 55 1 0 4.583373 -0.714517 -1.291065 56 6 0 5.650477 -2.059785 0.050539 57 1 0 5.123355 -2.937653 -0.325137 58 1 0 5.846374 -2.197751 1.111561 59 17 0 7.266884 -2.092258 -0.774314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3687895 0.0704887 0.0628663 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.8773123381 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000284 -0.000087 0.000074 Rot= 1.000000 0.000011 -0.000007 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95082520 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92521745D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005508960 -0.005564054 -0.002081481 2 6 0.000820414 -0.000629561 0.000219985 3 6 0.000429097 0.000167238 -0.000302893 4 6 -0.000348729 0.000013521 0.000290641 5 6 -0.002780088 -0.000503723 0.000461363 6 6 0.007289427 0.004712883 0.000007328 7 1 -0.000245265 0.000044882 -0.000164907 8 1 -0.000032606 0.000095869 -0.000174858 9 1 -0.000002081 0.000030811 -0.000002873 10 1 0.000670815 0.000635341 0.000548388 11 1 0.000157258 0.000082307 -0.000342107 12 1 -0.000698237 -0.000593177 0.000655819 13 6 -0.000644628 -0.000487423 0.000469540 14 1 -0.000543873 0.000057499 -0.000938602 15 1 -0.000746912 0.000664438 0.000512758 16 1 0.000864243 0.000646822 0.000048061 17 6 0.001445595 -0.000127712 -0.000104031 18 1 0.000490091 -0.000092145 -0.000197611 19 1 -0.000712542 0.000165444 0.000820682 20 1 -0.000277200 0.000473166 -0.000049524 21 6 -0.000281157 0.000021386 -0.000242563 22 1 0.000454076 -0.000376319 -0.000055272 23 1 0.000109568 0.000170779 0.000059877 24 1 -0.000206425 -0.000090203 0.000143216 25 6 0.000064053 0.000020354 0.000086135 26 1 0.000183283 -0.000298657 0.000010701 27 1 -0.000070376 0.000065568 -0.000131829 28 6 0.000002951 0.000037455 0.000042056 29 1 -0.000025462 0.000020240 -0.000006292 30 1 -0.000008472 0.000002205 0.000005915 31 6 0.000017093 0.000088421 -0.000005114 32 1 0.000001976 0.000016844 0.000016219 33 6 0.000086159 -0.000022818 -0.000082567 34 6 -0.000025967 0.000046749 0.000065245 35 1 0.000102993 -0.000019018 -0.000027009 36 1 -0.000042343 -0.000037438 -0.000012179 37 1 -0.000006012 -0.000009550 0.000014693 38 6 0.000024673 0.000069661 -0.000004889 39 1 -0.000044703 -0.000051556 -0.000021440 40 7 0.005236906 0.005981784 -0.001134249 41 1 0.000198616 -0.000164685 -0.000023703 42 1 0.000372326 0.000134684 0.000136138 43 1 0.003678702 -0.002423858 -0.000538986 44 1 -0.009452046 -0.002951291 0.001996558 45 1 -0.000001577 -0.000004225 0.000027074 46 6 -0.000011811 -0.000010530 0.000031996 47 1 -0.000009689 0.000001018 -0.000006055 48 1 -0.000005476 -0.000007812 0.000000364 49 6 0.000022086 0.000031917 -0.000017852 50 6 0.000016509 0.000010120 -0.000011752 51 1 -0.000016474 0.000001791 0.000000837 52 1 0.000009954 -0.000008926 0.000003256 53 1 -0.000013238 -0.000021834 -0.000006849 54 6 0.000015890 -0.000005974 0.000007514 55 1 -0.000011771 -0.000000233 0.000002856 56 6 -0.000064516 0.000034859 0.000024350 57 1 -0.000002878 -0.000016583 -0.000011315 58 1 0.000004473 0.000004233 0.000009408 59 17 0.000072283 -0.000030983 -0.000020172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009452046 RMS 0.001404659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14542 NET REACTION COORDINATE UP TO THIS POINT = 0.57992 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.237397 0.215222 0.333056 2 6 0 -2.193706 0.185173 -0.660802 3 6 0 -2.356784 -1.065105 -0.190165 4 6 0 -3.220963 -2.044531 -0.940578 5 6 0 -4.649460 -2.178818 -0.347632 6 6 0 -5.399503 -0.872942 -0.496537 7 1 0 -2.668040 0.416989 -1.616727 8 1 0 -3.307700 -1.748333 -1.990602 9 1 0 -2.762405 -3.040427 -0.928185 10 1 0 -5.170876 -2.974883 -0.887352 11 1 0 -4.589652 -2.497228 0.697532 12 1 0 -5.630657 -0.615785 -1.534442 13 6 0 -5.608108 1.584726 -0.132274 14 1 0 -6.108563 1.578231 -1.103744 15 1 0 -6.227853 2.111984 0.600785 16 1 0 -4.688063 2.176763 -0.235395 17 6 0 -4.833977 0.115553 1.766348 18 1 0 -4.088231 0.881908 2.003920 19 1 0 -5.704720 0.338509 2.399312 20 1 0 -4.434668 -0.857253 2.046318 21 6 0 -1.713034 -1.597509 1.060107 22 1 0 -0.891507 -2.276277 0.799268 23 1 0 -1.301834 -0.815970 1.699925 24 1 0 -2.415474 -2.188054 1.659557 25 6 0 -1.369050 1.295900 -0.088729 26 1 0 -1.987390 2.199061 -0.003623 27 1 0 -1.020570 1.063953 0.920557 28 6 0 -0.146799 1.626123 -0.972963 29 1 0 0.492806 0.741638 -1.025028 30 1 0 -0.493842 1.815139 -1.996728 31 6 0 1.735624 2.749522 0.258808 32 1 0 2.209411 3.688234 0.547156 33 6 0 0.621566 2.830229 -0.484420 34 6 0 0.054796 4.164302 -0.888150 35 1 0 -0.985868 4.280281 -0.562842 36 1 0 0.627310 4.991357 -0.464239 37 1 0 0.056907 4.275127 -1.978776 38 6 0 2.448970 1.519443 0.731914 39 1 0 1.876186 0.611782 0.518423 40 7 0 -7.948404 -1.719859 0.110225 41 1 0 -8.233429 -2.229093 -0.725667 42 1 0 -7.944766 -2.369500 0.894405 43 1 0 -8.633291 -0.995368 0.293929 44 1 0 -6.843331 -1.236569 -0.057722 45 1 0 2.549590 1.572607 1.823121 46 6 0 3.849321 1.387400 0.101198 47 1 0 3.741590 1.338500 -0.986495 48 1 0 4.417964 2.301273 0.319308 49 6 0 4.629817 0.193393 0.591317 50 6 0 5.053791 0.236724 2.032270 51 1 0 4.194845 0.142184 2.705647 52 1 0 5.766616 -0.544858 2.294371 53 1 0 5.524215 1.199939 2.255568 54 6 0 4.908858 -0.809807 -0.257096 55 1 0 4.583309 -0.714524 -1.291027 56 6 0 5.650452 -2.059769 0.050556 57 1 0 5.123404 -2.937715 -0.325166 58 1 0 5.846412 -2.197709 1.111586 59 17 0 7.266915 -2.092260 -0.774311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688105 0.0704889 0.0628670 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.8718781885 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000263 -0.000074 0.000078 Rot= 1.000000 0.000011 -0.000008 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95265519 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94897636D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006751691 -0.005780297 -0.002078321 2 6 0.000696119 -0.000829722 -0.000384552 3 6 0.000654579 0.000161457 -0.000417697 4 6 -0.000265161 -0.000286814 0.000112435 5 6 -0.002531532 0.001716073 0.001244182 6 6 0.011837752 0.005835974 0.000070368 7 1 0.000005205 0.000011376 0.000439245 8 1 -0.000048316 0.000042410 0.000086147 9 1 -0.000103544 0.000258109 -0.000027631 10 1 -0.000314753 -0.001253875 -0.000615415 11 1 0.000227712 -0.000067658 0.000196634 12 1 -0.001314912 -0.000332612 -0.000205752 13 6 -0.000560332 0.001663776 -0.000717843 14 1 0.000545077 0.000369379 0.000864347 15 1 0.000047621 -0.000135475 -0.000512761 16 1 -0.001533430 -0.001079677 0.000248229 17 6 0.000788770 0.001337815 0.001078807 18 1 -0.000572454 -0.001315794 -0.000431580 19 1 0.001073850 -0.000052819 -0.000072587 20 1 -0.000065638 0.000391459 0.000085829 21 6 0.000734237 -0.000526552 0.000067611 22 1 -0.000576339 0.000371742 0.000237217 23 1 -0.000184781 -0.000337144 -0.000233095 24 1 0.000151832 0.000226159 -0.000124721 25 6 0.000454850 -0.000440561 -0.000221027 26 1 -0.000310312 0.000245071 0.000024228 27 1 0.000081919 -0.000023988 0.000116924 28 6 -0.000018921 0.000069458 0.000097850 29 1 0.000025421 -0.000023609 -0.000020500 30 1 -0.000013583 0.000002698 0.000012374 31 6 0.000032891 0.000137424 -0.000007079 32 1 -0.000004061 -0.000000768 0.000019953 33 6 0.000082383 -0.000070986 -0.000117698 34 6 0.000123401 -0.000046805 0.000004412 35 1 -0.000103179 -0.000030649 0.000032092 36 1 0.000040989 0.000072771 0.000027274 37 1 -0.000005069 -0.000008051 -0.000006339 38 6 -0.000044950 -0.000061390 0.000004797 39 1 0.000027289 0.000099933 0.000008992 40 7 0.009566564 -0.000288356 -0.002527061 41 1 0.000537349 0.000554169 0.000333526 42 1 0.000846442 0.000096537 0.000289227 43 1 -0.002353730 0.003485151 0.000641761 44 1 -0.010904874 -0.004124116 0.002379081 45 1 -0.000007318 -0.000011533 -0.000008301 46 6 -0.000028844 -0.000020190 0.000030677 47 1 -0.000007394 0.000000327 0.000004412 48 1 0.000000776 0.000001213 0.000001169 49 6 0.000030815 0.000041237 -0.000027902 50 6 0.000001397 -0.000061899 -0.000003278 51 1 -0.000001715 0.000004996 -0.000015579 52 1 -0.000006898 0.000002400 -0.000001197 53 1 0.000003178 0.000029582 0.000002158 54 6 0.000013507 -0.000002572 0.000009719 55 1 -0.000014307 -0.000003376 0.000004610 56 6 -0.000097265 0.000017255 0.000030940 57 1 0.000008105 0.000008835 0.000001533 58 1 0.000001305 0.000003479 -0.000001671 59 17 0.000103967 -0.000040983 -0.000029172 ------------------------------------------------------------------- Cartesian Forces: Max 0.011837752 RMS 0.001766343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15079 NET REACTION COORDINATE UP TO THIS POINT = 0.73071 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.240609 0.212631 0.332056 2 6 0 -2.193321 0.184715 -0.660909 3 6 0 -2.356430 -1.065028 -0.190367 4 6 0 -3.221069 -2.044610 -0.940466 5 6 0 -4.650814 -2.178129 -0.347203 6 6 0 -5.393689 -0.870165 -0.496762 7 1 0 -2.668424 0.417639 -1.615236 8 1 0 -3.308137 -1.747978 -1.990314 9 1 0 -2.763150 -3.040123 -0.928475 10 1 0 -5.169925 -2.979959 -0.888266 11 1 0 -4.588351 -2.496930 0.698180 12 1 0 -5.638711 -0.617827 -1.534206 13 6 0 -5.608697 1.585289 -0.132448 14 1 0 -6.106995 1.581640 -1.102537 15 1 0 -6.228563 2.112498 0.599373 16 1 0 -4.691059 2.171200 -0.233845 17 6 0 -4.833731 0.116057 1.766603 18 1 0 -4.086831 0.874480 2.002800 19 1 0 -5.700681 0.340016 2.401198 20 1 0 -4.436717 -0.855776 2.046228 21 6 0 -1.712782 -1.597614 1.060087 22 1 0 -0.893758 -2.276438 0.799662 23 1 0 -1.301687 -0.817459 1.699607 24 1 0 -2.415537 -2.186765 1.659395 25 6 0 -1.368851 1.295758 -0.088784 26 1 0 -1.988833 2.199123 -0.003739 27 1 0 -1.020147 1.064070 0.920818 28 6 0 -0.146800 1.626159 -0.972917 29 1 0 0.492907 0.741639 -1.025128 30 1 0 -0.493899 1.815148 -1.996699 31 6 0 1.735648 2.749586 0.258802 32 1 0 2.209407 3.688267 0.547285 33 6 0 0.621620 2.830199 -0.484482 34 6 0 0.054848 4.164300 -0.888137 35 1 0 -0.986105 4.279922 -0.562804 36 1 0 0.627348 4.991685 -0.464202 37 1 0 0.056870 4.275075 -1.978790 38 6 0 2.448971 1.519432 0.731918 39 1 0 1.876109 0.612185 0.518371 40 7 0 -7.945055 -1.718941 0.109802 41 1 0 -8.229868 -2.226856 -0.726637 42 1 0 -7.939441 -2.369083 0.894920 43 1 0 -8.639868 -0.990526 0.293585 44 1 0 -6.908283 -1.260630 -0.042979 45 1 0 2.549557 1.572530 1.823121 46 6 0 3.849309 1.387391 0.101210 47 1 0 3.741553 1.338497 -0.986479 48 1 0 4.417974 2.301275 0.319314 49 6 0 4.629836 0.193414 0.591303 50 6 0 5.053801 0.236707 2.032267 51 1 0 4.194812 0.142213 2.705567 52 1 0 5.766616 -0.544874 2.294384 53 1 0 5.524175 1.200053 2.255552 54 6 0 4.908869 -0.809807 -0.257091 55 1 0 4.583232 -0.714550 -1.290997 56 6 0 5.650411 -2.059757 0.050574 57 1 0 5.123426 -2.937699 -0.325165 58 1 0 5.846428 -2.197691 1.111593 59 17 0 7.266937 -2.092267 -0.774313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688358 0.0704888 0.0628677 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.9287043398 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000375 -0.000142 0.000086 Rot= 1.000000 0.000003 -0.000008 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95434090 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94407243D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007780763 -0.005885535 -0.002005216 2 6 0.001184226 -0.000934640 -0.000004704 3 6 0.000820958 0.000108195 -0.000426262 4 6 -0.000417801 -0.000097039 0.000157309 5 6 -0.003210584 0.000090425 0.000568201 6 6 0.014672395 0.007150193 -0.001711032 7 1 -0.000270124 0.000067155 0.000030005 8 1 -0.000086972 0.000048818 0.000081667 9 1 0.000122944 -0.000123091 -0.000022225 10 1 0.000450044 0.000497924 0.000365172 11 1 0.000186910 0.000067386 0.000049852 12 1 -0.001192954 -0.000586208 0.000652151 13 6 -0.002100918 -0.000484394 0.000756661 14 1 -0.000256986 0.000269845 -0.000566768 15 1 -0.000335831 0.000185323 -0.000204135 16 1 0.001178000 0.001023334 -0.000050351 17 6 -0.000823100 -0.000150256 -0.000469357 18 1 0.001648763 0.001107342 0.000049886 19 1 0.000223171 0.000245391 0.000642678 20 1 0.000386316 -0.000957622 0.000456384 21 6 -0.000220927 -0.000300135 -0.000359747 22 1 0.000410404 -0.000387049 -0.000019106 23 1 0.000136887 0.000300510 0.000164239 24 1 -0.000175027 0.000011226 0.000114029 25 6 0.000107897 -0.000002407 -0.000028799 26 1 0.000148386 -0.000331285 0.000005554 27 1 -0.000006171 0.000024749 -0.000047973 28 6 -0.000020587 0.000061842 0.000099516 29 1 -0.000006259 0.000015127 -0.000018276 30 1 -0.000006370 0.000004866 0.000020410 31 6 0.000053613 0.000154471 -0.000004567 32 1 -0.000002670 0.000012996 0.000025661 33 6 0.000118689 -0.000056500 -0.000137531 34 6 0.000035073 0.000073016 0.000100984 35 1 0.000062619 -0.000040643 -0.000015776 36 1 -0.000038786 -0.000052709 -0.000022209 37 1 -0.000004914 -0.000011665 0.000003718 38 6 0.000012281 0.000101703 0.000021755 39 1 -0.000051354 -0.000053582 -0.000023857 40 7 -0.003814084 0.001755407 0.000860141 41 1 0.000773580 -0.000106346 -0.000522340 42 1 0.000824174 0.000275729 0.000154314 43 1 0.003024929 -0.001595422 -0.000343644 44 1 -0.005761680 -0.001453422 0.001614520 45 1 -0.000005764 -0.000012879 0.000002820 46 6 -0.000033705 -0.000022150 0.000041406 47 1 -0.000007745 -0.000001091 0.000004489 48 1 -0.000002888 -0.000005679 0.000000522 49 6 0.000039342 0.000049187 -0.000032731 50 6 0.000019604 -0.000005525 -0.000005738 51 1 -0.000008900 0.000003550 -0.000013383 52 1 0.000000752 0.000000630 0.000002598 53 1 -0.000017455 -0.000025028 -0.000006860 54 6 0.000013159 -0.000001454 0.000006872 55 1 -0.000015759 -0.000005545 0.000009397 56 6 -0.000109824 0.000036977 0.000039716 57 1 0.000001340 -0.000005521 -0.000003935 58 1 0.000001317 0.000003481 -0.000000271 59 17 0.000129128 -0.000051972 -0.000035833 ------------------------------------------------------------------- Cartesian Forces: Max 0.014672395 RMS 0.001631754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15085 NET REACTION COORDINATE UP TO THIS POINT = 0.88156 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.246281 0.209091 0.331217 2 6 0 -2.192356 0.183952 -0.661046 3 6 0 -2.355722 -1.065036 -0.190738 4 6 0 -3.221447 -2.044789 -0.940339 5 6 0 -4.652793 -2.177437 -0.346604 6 6 0 -5.382142 -0.865565 -0.498673 7 1 0 -2.670382 0.418280 -1.613755 8 1 0 -3.308866 -1.747447 -1.989778 9 1 0 -2.762257 -3.040575 -0.928851 10 1 0 -5.169783 -2.978043 -0.887983 11 1 0 -4.586960 -2.495498 0.699340 12 1 0 -5.647989 -0.619449 -1.534334 13 6 0 -5.609925 1.585166 -0.132119 14 1 0 -6.107541 1.583510 -1.103277 15 1 0 -6.231339 2.113654 0.597386 16 1 0 -4.690923 2.176647 -0.234112 17 6 0 -4.833701 0.115785 1.766713 18 1 0 -4.082641 0.881978 1.997490 19 1 0 -5.696015 0.341087 2.406196 20 1 0 -4.429801 -0.858052 2.051468 21 6 0 -1.712701 -1.597991 1.059877 22 1 0 -0.892036 -2.277383 0.800855 23 1 0 -1.302120 -0.815895 1.699572 24 1 0 -2.416010 -2.186295 1.659626 25 6 0 -1.368618 1.295607 -0.088863 26 1 0 -1.988411 2.198198 -0.003429 27 1 0 -1.019859 1.064014 0.920741 28 6 0 -0.146753 1.626218 -0.972837 29 1 0 0.492980 0.741751 -1.025336 30 1 0 -0.493943 1.815295 -1.996555 31 6 0 1.735736 2.749715 0.258809 32 1 0 2.209414 3.688373 0.547543 33 6 0 0.621758 2.830171 -0.484597 34 6 0 0.054935 4.164332 -0.888084 35 1 0 -0.985965 4.279687 -0.562759 36 1 0 0.627430 4.991498 -0.464180 37 1 0 0.056885 4.275027 -1.978760 38 6 0 2.448980 1.519494 0.731929 39 1 0 1.876048 0.612111 0.518296 40 7 0 -7.947829 -1.719429 0.110087 41 1 0 -8.224533 -2.226859 -0.730147 42 1 0 -7.934213 -2.368464 0.898648 43 1 0 -8.625149 -0.987777 0.294380 44 1 0 -6.958299 -1.275063 -0.028075 45 1 0 2.549510 1.572426 1.823125 46 6 0 3.849314 1.387379 0.101255 47 1 0 3.741528 1.338494 -0.986427 48 1 0 4.418008 2.301245 0.319343 49 6 0 4.629900 0.193447 0.591289 50 6 0 5.053829 0.236684 2.032267 51 1 0 4.194760 0.142257 2.705440 52 1 0 5.766594 -0.544909 2.294409 53 1 0 5.524174 1.199950 2.255575 54 6 0 4.908904 -0.809809 -0.257073 55 1 0 4.583100 -0.714589 -1.290934 56 6 0 5.650348 -2.059734 0.050614 57 1 0 5.123456 -2.937711 -0.325189 58 1 0 5.846440 -2.197681 1.111607 59 17 0 7.267001 -2.092291 -0.774308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688362 0.0704840 0.0628645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.9296742403 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000106 0.000028 0.000112 Rot= 1.000000 0.000016 -0.000012 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95502596 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93310041D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006358952 -0.003098809 0.000270630 2 6 0.001151163 -0.000531769 -0.000239593 3 6 0.000792343 -0.000479391 -0.000339410 4 6 -0.000011534 -0.000797719 0.000322160 5 6 -0.001111939 0.000898834 0.001136552 6 6 0.012829923 0.005692233 -0.004491053 7 1 -0.000161878 0.000007936 0.000123468 8 1 -0.000125723 0.000021791 -0.000031097 9 1 -0.000147161 0.000248175 -0.000058535 10 1 -0.000287694 -0.000308147 -0.000170622 11 1 -0.000067195 0.000197861 -0.000239391 12 1 -0.000236754 -0.000792076 0.001593734 13 6 -0.000800841 0.001077775 0.000135661 14 1 -0.000167316 0.000245023 -0.000377836 15 1 -0.000474013 0.000130410 -0.000095045 16 1 -0.000919166 -0.000951942 0.000351766 17 6 0.003490826 0.000312183 0.000909349 18 1 -0.001277130 -0.002341709 -0.000809494 19 1 -0.000001226 0.000233368 0.000818536 20 1 -0.000968185 0.002347630 -0.000685892 21 6 0.000705283 -0.000066166 -0.000001457 22 1 -0.000215717 0.000085834 0.000153351 23 1 -0.000141167 -0.000380765 -0.000267608 24 1 -0.000106095 0.000033177 0.000051822 25 6 0.000415725 -0.000394792 -0.000019573 26 1 -0.000139466 -0.000044985 -0.000006845 27 1 0.000025585 0.000000459 -0.000037158 28 6 0.000030041 0.000070111 0.000067287 29 1 0.000004972 0.000004887 -0.000019224 30 1 -0.000013358 0.000006695 0.000000122 31 6 0.000039427 0.000141340 -0.000012607 32 1 -0.000003579 0.000013971 0.000018938 33 6 0.000141675 -0.000020114 -0.000105987 34 6 0.000022402 -0.000049725 0.000037976 35 1 0.000026138 -0.000031609 -0.000001288 36 1 0.000017009 0.000051540 0.000021534 37 1 -0.000005396 -0.000003360 0.000009992 38 6 -0.000034355 -0.000004398 -0.000004251 39 1 -0.000004866 0.000051262 -0.000007534 40 7 -0.006672066 -0.008122428 0.002576430 41 1 0.000190111 0.000277009 0.000049740 42 1 0.000009797 0.000964505 -0.001140976 43 1 -0.003929289 0.003219459 0.000852134 44 1 0.004481056 0.002116968 -0.000360786 45 1 -0.000004261 -0.000006325 0.000019023 46 6 -0.000033932 -0.000017403 0.000040408 47 1 -0.000007665 -0.000001341 0.000001333 48 1 0.000001094 0.000001365 0.000001025 49 6 0.000038765 0.000047553 -0.000025698 50 6 -0.000001765 -0.000034149 -0.000026815 51 1 -0.000015929 -0.000000551 -0.000005601 52 1 0.000007972 -0.000012739 0.000007460 53 1 0.000003741 0.000022075 0.000002344 54 6 -0.000006690 0.000012645 -0.000004436 55 1 -0.000011235 -0.000008596 0.000013301 56 6 -0.000092410 0.000022091 0.000025745 57 1 0.000000838 0.000000164 -0.000000270 58 1 0.000000476 0.000003294 0.000005196 59 17 0.000129583 -0.000058614 -0.000030934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012829923 RMS 0.001650860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15032 NET REACTION COORDINATE UP TO THIS POINT = 1.03188 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.252657 0.208638 0.332476 2 6 0 -2.190925 0.182852 -0.661502 3 6 0 -2.354440 -1.065767 -0.191345 4 6 0 -3.221878 -2.045580 -0.939972 5 6 0 -4.653615 -2.175337 -0.346228 6 6 0 -5.368941 -0.861908 -0.503251 7 1 0 -2.672598 0.418994 -1.612146 8 1 0 -3.310696 -1.747674 -1.989483 9 1 0 -2.763639 -3.040906 -0.929527 10 1 0 -5.171532 -2.973782 -0.887866 11 1 0 -4.588732 -2.490435 0.700354 12 1 0 -5.649281 -0.615994 -1.535731 13 6 0 -5.613355 1.586009 -0.131834 14 1 0 -6.108332 1.583164 -1.105591 15 1 0 -6.241311 2.116476 0.593523 16 1 0 -4.695003 2.174991 -0.229223 17 6 0 -4.832444 0.116461 1.767356 18 1 0 -4.075493 0.868678 1.986868 19 1 0 -5.685420 0.344341 2.416603 20 1 0 -4.437956 -0.854105 2.049801 21 6 0 -1.712195 -1.598430 1.059659 22 1 0 -0.891442 -2.278577 0.802631 23 1 0 -1.301864 -0.816527 1.699160 24 1 0 -2.416045 -2.185670 1.659653 25 6 0 -1.367919 1.295055 -0.088989 26 1 0 -1.988538 2.197202 -0.002949 27 1 0 -1.019116 1.063044 0.920298 28 6 0 -0.146448 1.626325 -0.972866 29 1 0 0.493299 0.741967 -1.025871 30 1 0 -0.493939 1.815607 -1.996454 31 6 0 1.735953 2.749872 0.258811 32 1 0 2.209418 3.688591 0.547896 33 6 0 0.622097 2.830184 -0.484796 34 6 0 0.055175 4.164310 -0.888081 35 1 0 -0.985664 4.279538 -0.562698 36 1 0 0.627663 4.991573 -0.464161 37 1 0 0.057064 4.275066 -1.978738 38 6 0 2.449043 1.519570 0.731933 39 1 0 1.876052 0.612402 0.518149 40 7 0 -7.954102 -1.722506 0.112477 41 1 0 -8.216253 -2.230515 -0.734266 42 1 0 -7.938783 -2.372867 0.897236 43 1 0 -8.642450 -0.989678 0.292987 44 1 0 -6.955072 -1.267926 -0.019388 45 1 0 2.549468 1.572409 1.823148 46 6 0 3.849372 1.387372 0.101316 47 1 0 3.741554 1.338468 -0.986367 48 1 0 4.418097 2.301228 0.319371 49 6 0 4.630046 0.193478 0.591291 50 6 0 5.053902 0.236651 2.032269 51 1 0 4.194689 0.142217 2.705279 52 1 0 5.766717 -0.544946 2.294502 53 1 0 5.524169 1.199987 2.255673 54 6 0 4.908981 -0.809812 -0.257033 55 1 0 4.582968 -0.714654 -1.290860 56 6 0 5.650334 -2.059720 0.050705 57 1 0 5.123518 -2.937774 -0.325139 58 1 0 5.846503 -2.197645 1.111709 59 17 0 7.267157 -2.092347 -0.774243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688062 0.0704710 0.0628548 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.8205449389 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000121 0.000013 0.000005 Rot= 1.000000 -0.000004 -0.000001 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95564675 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93006393D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004599881 -0.001787122 0.001119897 2 6 0.000881518 -0.000121827 -0.000349294 3 6 0.000657923 -0.000861935 -0.000273992 4 6 0.000279040 -0.000578083 0.000045953 5 6 0.001113638 0.000597508 0.000865828 6 6 0.006853167 0.006112576 -0.003994032 7 1 0.000040454 -0.000102770 0.000133296 8 1 0.000006998 -0.000066929 0.000143319 9 1 0.000101900 -0.000209235 -0.000027940 10 1 -0.000655363 -0.000720575 -0.000360120 11 1 -0.000136273 0.000101789 -0.000153278 12 1 0.000863701 -0.001090420 0.001787347 13 6 -0.003688637 0.000391120 0.000454789 14 1 0.000340762 0.000368094 0.000109901 15 1 0.000434593 -0.000604015 -0.000702215 16 1 0.000183625 -0.000139757 0.000157540 17 6 -0.001454461 -0.000227061 -0.001698587 18 1 0.001948271 0.001560220 0.000361698 19 1 -0.000609818 0.001076978 0.000668324 20 1 0.001018649 -0.002071879 0.000217254 21 6 0.000805930 -0.000308651 -0.000031006 22 1 -0.000265077 0.000108653 0.000084154 23 1 -0.000044472 -0.000172753 -0.000158931 24 1 -0.000184780 -0.000005972 0.000051217 25 6 0.000316139 -0.000440387 -0.000078524 26 1 -0.000075497 -0.000130225 -0.000042271 27 1 0.000094202 -0.000005666 0.000086198 28 6 0.000058309 0.000094116 -0.000044906 29 1 0.000034748 -0.000023734 -0.000018111 30 1 -0.000010078 0.000001672 -0.000002706 31 6 0.000040087 0.000144105 0.000001904 32 1 -0.000011292 -0.000020581 -0.000005880 33 6 0.000155003 0.000041007 -0.000021144 34 6 0.000066020 0.000004092 0.000030712 35 1 -0.000008290 -0.000027683 0.000007898 36 1 -0.000007615 0.000010970 0.000004570 37 1 -0.000009454 0.000003489 -0.000000479 38 6 0.000007726 0.000054298 0.000019935 39 1 -0.000040209 -0.000014335 -0.000017481 40 7 -0.004240181 -0.000659762 -0.000020598 41 1 0.000135244 0.001157320 0.001493412 42 1 -0.000449059 0.000053305 0.000269476 43 1 0.000449433 -0.001779799 -0.000263910 44 1 -0.000415434 0.000316641 0.000137334 45 1 -0.000002222 -0.000007329 0.000016262 46 6 -0.000014260 -0.000011667 0.000026920 47 1 -0.000004449 0.000001287 0.000003382 48 1 -0.000001146 0.000003119 -0.000000929 49 6 0.000021114 0.000044338 -0.000012419 50 6 0.000024416 -0.000018253 -0.000002747 51 1 -0.000001879 -0.000004543 -0.000001930 52 1 -0.000020783 0.000014542 -0.000002113 53 1 -0.000006546 -0.000005887 -0.000001958 54 6 -0.000029726 0.000013280 -0.000035123 55 1 0.000002758 -0.000011785 0.000026186 56 6 -0.000044372 -0.000017072 0.000009687 57 1 0.000010245 0.000026200 0.000011474 58 1 -0.000005988 0.000004381 -0.000011217 59 17 0.000091629 -0.000057405 -0.000012027 ------------------------------------------------------------------- Cartesian Forces: Max 0.006853167 RMS 0.001059503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14190 NET REACTION COORDINATE UP TO THIS POINT = 1.17378 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.260751 0.207845 0.334515 2 6 0 -2.189429 0.181815 -0.661921 3 6 0 -2.352585 -1.067105 -0.191930 4 6 0 -3.221269 -2.047115 -0.939570 5 6 0 -4.652404 -2.173458 -0.345923 6 6 0 -5.359018 -0.855684 -0.508242 7 1 0 -2.673634 0.419312 -1.610579 8 1 0 -3.311267 -1.748989 -1.988848 9 1 0 -2.763601 -3.042642 -0.929840 10 1 0 -5.172913 -2.975528 -0.886182 11 1 0 -4.590597 -2.483224 0.702044 12 1 0 -5.635611 -0.613967 -1.535240 13 6 0 -5.619248 1.586111 -0.131299 14 1 0 -6.104810 1.587218 -1.107280 15 1 0 -6.249532 2.117843 0.589153 16 1 0 -4.700020 2.169257 -0.220605 17 6 0 -4.832308 0.116238 1.767071 18 1 0 -4.065351 0.874069 1.970824 19 1 0 -5.674331 0.350926 2.428327 20 1 0 -4.427245 -0.858308 2.051928 21 6 0 -1.711268 -1.599129 1.059625 22 1 0 -0.894998 -2.281433 0.804028 23 1 0 -1.299353 -0.819540 1.698062 24 1 0 -2.416475 -2.183147 1.660340 25 6 0 -1.367072 1.294055 -0.089109 26 1 0 -1.989372 2.195541 -0.002736 27 1 0 -1.017079 1.062020 0.920202 28 6 0 -0.146037 1.626473 -0.973086 29 1 0 0.494235 0.742255 -1.026766 30 1 0 -0.493897 1.816037 -1.996486 31 6 0 1.736194 2.750065 0.258774 32 1 0 2.209550 3.688661 0.548148 33 6 0 0.622510 2.830283 -0.484982 34 6 0 0.055454 4.164323 -0.888162 35 1 0 -0.985556 4.279036 -0.562658 36 1 0 0.627838 4.991871 -0.464238 37 1 0 0.057167 4.275163 -1.978821 38 6 0 2.449125 1.519676 0.731922 39 1 0 1.875990 0.612703 0.517932 40 7 0 -7.959257 -1.724964 0.114130 41 1 0 -8.214643 -2.218575 -0.735234 42 1 0 -7.947446 -2.378989 0.892717 43 1 0 -8.649489 -0.997555 0.300832 44 1 0 -6.966138 -1.262380 -0.013421 45 1 0 2.549443 1.572385 1.823167 46 6 0 3.849461 1.387372 0.101343 47 1 0 3.741612 1.338445 -0.986333 48 1 0 4.418221 2.301243 0.319340 49 6 0 4.630196 0.193536 0.591288 50 6 0 5.054017 0.236681 2.032277 51 1 0 4.194682 0.142243 2.705132 52 1 0 5.766671 -0.544920 2.294587 53 1 0 5.524231 1.199992 2.255776 54 6 0 4.909055 -0.809821 -0.256987 55 1 0 4.582923 -0.714773 -1.290751 56 6 0 5.650397 -2.059728 0.050824 57 1 0 5.123589 -2.937674 -0.324994 58 1 0 5.846576 -2.197603 1.111825 59 17 0 7.267315 -2.092430 -0.774139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3687890 0.0704559 0.0628432 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.7119445077 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000036 0.000051 0.000073 Rot= 1.000000 0.000007 -0.000008 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95600373 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93152456D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003916652 -0.000852366 0.001195335 2 6 0.000821171 -0.000678236 -0.000020287 3 6 0.000664905 -0.000353968 -0.000371052 4 6 0.000581194 -0.000717477 0.000012755 5 6 0.000370272 0.000014329 -0.000006692 6 6 0.005823090 0.002319154 -0.000176158 7 1 0.000057024 -0.000126710 -0.000123173 8 1 0.000156145 -0.000094049 0.000037808 9 1 0.000147637 -0.000228297 -0.000013367 10 1 0.000108421 0.000961998 0.000492226 11 1 0.000017297 -0.000103055 -0.000048093 12 1 -0.000323873 0.000219430 -0.002267063 13 6 -0.003809623 -0.000762251 0.001827085 14 1 -0.000471382 0.000068530 -0.001094340 15 1 -0.000109954 -0.000323057 -0.000162378 16 1 0.001790802 0.001205097 -0.000044257 17 6 0.003868666 -0.000618558 0.000500118 18 1 -0.001458444 -0.001969545 -0.000084253 19 1 -0.000469799 0.000813034 0.000358494 20 1 -0.001369076 0.002702044 -0.001266478 21 6 -0.000406123 -0.000341944 -0.000392174 22 1 0.000923832 -0.000798777 -0.000263177 23 1 0.000389855 0.000743305 0.000355438 24 1 -0.000454518 -0.000199640 0.000204154 25 6 0.000346361 -0.000225303 0.000168597 26 1 0.000176449 -0.000288420 -0.000019220 27 1 -0.000069752 0.000037542 -0.000130446 28 6 0.000154446 0.000014634 -0.000111035 29 1 -0.000074672 0.000074681 -0.000007149 30 1 -0.000006068 -0.000000261 -0.000013891 31 6 0.000078652 0.000079947 0.000041016 32 1 0.000008036 0.000028886 -0.000006560 33 6 0.000088458 0.000071279 -0.000030840 34 6 0.000008993 0.000098088 0.000080242 35 1 0.000080788 -0.000009843 -0.000019266 36 1 -0.000070272 -0.000072806 -0.000025303 37 1 -0.000007970 -0.000000949 0.000004537 38 6 0.000021856 0.000070319 0.000027310 39 1 -0.000045615 -0.000045648 -0.000014184 40 7 -0.001789913 0.004012762 0.002652898 41 1 -0.001370105 -0.002066253 -0.002995874 42 1 0.000297863 -0.001691680 0.001499591 43 1 -0.000481417 -0.000599879 -0.000300174 44 1 -0.000294605 -0.000342064 0.000545139 45 1 -0.000001794 -0.000007708 0.000006180 46 6 -0.000006159 0.000009218 0.000024489 47 1 -0.000003658 0.000001838 0.000000773 48 1 -0.000007756 -0.000003862 -0.000002421 49 6 0.000018107 0.000026842 -0.000006311 50 6 -0.000031024 0.000006790 -0.000015427 51 1 -0.000000037 -0.000001348 0.000003270 52 1 0.000020398 -0.000022418 0.000006595 53 1 0.000002352 0.000006446 -0.000000879 54 6 -0.000015080 0.000009277 -0.000009659 55 1 -0.000001247 -0.000008611 0.000004716 56 6 -0.000009456 0.000046182 0.000012994 57 1 -0.000012833 -0.000030525 -0.000009946 58 1 -0.000003876 0.000002966 -0.000009306 59 17 0.000069681 -0.000059110 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005823090 RMS 0.000996530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14664 NET REACTION COORDINATE UP TO THIS POINT = 1.32042 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.266738 0.207433 0.336202 2 6 0 -2.187850 0.180432 -0.662226 3 6 0 -2.351094 -1.068437 -0.192639 4 6 0 -3.219902 -2.049242 -0.939900 5 6 0 -4.650607 -2.172593 -0.345494 6 6 0 -5.349400 -0.850734 -0.511656 7 1 0 -2.672733 0.417128 -1.611072 8 1 0 -3.309267 -1.751751 -1.989077 9 1 0 -2.760925 -3.045561 -0.929821 10 1 0 -5.175554 -2.969486 -0.882832 11 1 0 -4.590653 -2.479992 0.702775 12 1 0 -5.626481 -0.617231 -1.542155 13 6 0 -5.624870 1.586028 -0.130216 14 1 0 -6.105155 1.587950 -1.110962 15 1 0 -6.261862 2.116544 0.585817 16 1 0 -4.702423 2.178913 -0.212767 17 6 0 -4.830437 0.117219 1.766759 18 1 0 -4.056695 0.861170 1.961384 19 1 0 -5.662506 0.364451 2.436071 20 1 0 -4.437492 -0.853919 2.043477 21 6 0 -1.710731 -1.600472 1.059419 22 1 0 -0.889727 -2.284084 0.806594 23 1 0 -1.298758 -0.815457 1.696895 24 1 0 -2.417233 -2.184191 1.660853 25 6 0 -1.366304 1.293064 -0.089091 26 1 0 -1.988495 2.193354 -0.001979 27 1 0 -1.015598 1.060622 0.919689 28 6 0 -0.145763 1.626566 -0.973342 29 1 0 0.494565 0.742673 -1.028004 30 1 0 -0.494022 1.816620 -1.996481 31 6 0 1.736234 2.750239 0.258908 32 1 0 2.209557 3.688874 0.548360 33 6 0 0.622631 2.830380 -0.484990 34 6 0 0.055429 4.164391 -0.888017 35 1 0 -0.985337 4.278916 -0.562401 36 1 0 0.627726 4.991546 -0.464029 37 1 0 0.057086 4.275323 -1.978657 38 6 0 2.449028 1.519740 0.732012 39 1 0 1.875783 0.612652 0.517837 40 7 0 -7.964861 -1.724021 0.115304 41 1 0 -8.219118 -2.226319 -0.736975 42 1 0 -7.935769 -2.388548 0.896660 43 1 0 -8.665333 -1.004132 0.305763 44 1 0 -6.982879 -1.259587 -0.007049 45 1 0 2.549288 1.572239 1.823273 46 6 0 3.849388 1.387396 0.101463 47 1 0 3.741536 1.338495 -0.986205 48 1 0 4.418174 2.301242 0.319432 49 6 0 4.630157 0.193583 0.591329 50 6 0 5.053915 0.236636 2.032329 51 1 0 4.194537 0.142157 2.705135 52 1 0 5.766650 -0.544977 2.294717 53 1 0 5.524102 1.199961 2.255881 54 6 0 4.908991 -0.809775 -0.256966 55 1 0 4.582861 -0.714824 -1.290690 56 6 0 5.650345 -2.059659 0.050838 57 1 0 5.123597 -2.937751 -0.324954 58 1 0 5.846542 -2.197517 1.111825 59 17 0 7.267348 -2.092395 -0.774109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3687597 0.0704444 0.0628340 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.4670723461 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000059 -0.000058 0.000014 Rot= 1.000000 0.000014 -0.000004 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95627397 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92176387D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002875874 0.001092182 0.000446441 2 6 0.000688950 -0.000819758 -0.000304470 3 6 0.000910355 -0.000817007 -0.000337336 4 6 0.001210859 -0.001592189 0.000265819 5 6 0.001052701 0.002273899 0.000634215 6 6 0.004352478 0.000373470 -0.000848832 7 1 0.000168449 -0.000030527 0.000069681 8 1 0.000068654 -0.000055064 -0.000182899 9 1 -0.000254591 0.000464714 0.000007404 10 1 -0.000512363 -0.000648020 -0.000608244 11 1 0.000210129 -0.000207002 0.000243510 12 1 -0.000165259 0.000818981 -0.000855080 13 6 -0.001183537 0.002152091 0.000607911 14 1 0.000187021 0.000067659 -0.000000278 15 1 -0.000035144 -0.000527259 -0.000237244 16 1 -0.002047116 -0.001674838 0.000271712 17 6 -0.001552554 0.001572871 -0.001788015 18 1 0.001513794 0.001009469 0.000375007 19 1 -0.000572735 0.000577301 0.000135271 20 1 0.000935579 -0.003023934 0.000961188 21 6 0.001722317 -0.000083704 0.000634378 22 1 -0.000964781 0.000650369 0.000142753 23 1 -0.000458801 -0.001101985 -0.000622562 24 1 0.000115432 0.000228133 -0.000095847 25 6 0.000686659 -0.000653087 -0.000035838 26 1 -0.000186175 0.000184586 0.000014272 27 1 -0.000034795 0.000020585 -0.000022514 28 6 0.000121135 0.000084890 -0.000111957 29 1 0.000015267 -0.000013883 0.000004482 30 1 -0.000032562 0.000010555 -0.000025967 31 6 0.000070912 0.000078714 0.000035923 32 1 -0.000001283 0.000002101 -0.000004573 33 6 0.000082462 0.000048537 -0.000031059 34 6 0.000044183 -0.000065364 -0.000008037 35 1 -0.000052406 0.000000467 0.000011233 36 1 0.000033981 0.000104257 0.000042798 37 1 -0.000011275 0.000003145 0.000001777 38 6 -0.000014720 -0.000025934 0.000001461 39 1 0.000010341 0.000063268 0.000006808 40 7 -0.004763771 -0.004048207 0.004782108 41 1 0.000191296 0.001046417 0.001135949 42 1 -0.000906853 0.003664647 -0.003817252 43 1 0.000891986 -0.002158802 -0.000216315 44 1 0.001331957 0.000971517 -0.000684168 45 1 -0.000002952 -0.000002703 0.000006112 46 6 -0.000014247 0.000011297 0.000019409 47 1 -0.000006036 0.000001412 -0.000005650 48 1 -0.000005235 0.000005745 0.000003686 49 6 0.000013935 0.000002929 -0.000006960 50 6 0.000008623 -0.000014550 0.000008406 51 1 0.000004236 -0.000000622 -0.000001079 52 1 -0.000015610 0.000011362 -0.000011530 53 1 -0.000002854 0.000001112 0.000000267 54 6 -0.000000690 -0.000001508 0.000012159 55 1 -0.000014583 0.000005649 -0.000022266 56 6 -0.000019893 -0.000002978 -0.000001217 57 1 0.000006958 0.000018858 0.000002481 58 1 -0.000000275 0.000002972 -0.000001032 59 17 0.000058321 -0.000057235 0.000003601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782108 RMS 0.001043259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14357 NET REACTION COORDINATE UP TO THIS POINT = 1.46399 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.273149 0.209120 0.336656 2 6 0 -2.185567 0.178449 -0.662944 3 6 0 -2.348574 -1.070174 -0.193313 4 6 0 -3.217326 -2.051835 -0.940090 5 6 0 -4.647951 -2.169910 -0.345245 6 6 0 -5.341243 -0.847700 -0.515396 7 1 0 -2.668885 0.413964 -1.612650 8 1 0 -3.305264 -1.756701 -1.990362 9 1 0 -2.761498 -3.047751 -0.928861 10 1 0 -5.177006 -2.965888 -0.881193 11 1 0 -4.586899 -2.477040 0.703672 12 1 0 -5.625259 -0.615886 -1.549368 13 6 0 -5.631779 1.588209 -0.128703 14 1 0 -6.103351 1.590091 -1.114250 15 1 0 -6.277001 2.114602 0.583936 16 1 0 -4.710166 2.175392 -0.200983 17 6 0 -4.830985 0.118380 1.765423 18 1 0 -4.049277 0.859679 1.952654 19 1 0 -5.656192 0.378187 2.438791 20 1 0 -4.436583 -0.856703 2.045405 21 6 0 -1.709239 -1.601243 1.059560 22 1 0 -0.893531 -2.286678 0.806548 23 1 0 -1.295296 -0.820764 1.695616 24 1 0 -2.417286 -2.181554 1.661432 25 6 0 -1.365040 1.291920 -0.089013 26 1 0 -1.988907 2.191692 -0.001324 27 1 0 -1.014463 1.059207 0.919428 28 6 0 -0.145265 1.626843 -0.973568 29 1 0 0.495166 0.743185 -1.029196 30 1 0 -0.494346 1.817460 -1.996384 31 6 0 1.736474 2.750441 0.259144 32 1 0 2.209654 3.689171 0.548749 33 6 0 0.622989 2.830558 -0.484931 34 6 0 0.055561 4.164535 -0.887700 35 1 0 -0.985424 4.278635 -0.562090 36 1 0 0.627491 4.992179 -0.463400 37 1 0 0.057076 4.275697 -1.978285 38 6 0 2.449063 1.519791 0.732146 39 1 0 1.875585 0.613170 0.517759 40 7 0 -7.970049 -1.726518 0.118892 41 1 0 -8.218401 -2.222279 -0.738166 42 1 0 -7.957930 -2.387811 0.886954 43 1 0 -8.673123 -1.012537 0.310463 44 1 0 -6.987182 -1.254531 -0.002540 45 1 0 2.549136 1.572029 1.823414 46 6 0 3.849390 1.387393 0.101602 47 1 0 3.741498 1.338586 -0.986046 48 1 0 4.418128 2.301259 0.319656 49 6 0 4.630211 0.193559 0.591354 50 6 0 5.053918 0.236490 2.032365 51 1 0 4.194488 0.141940 2.705126 52 1 0 5.766547 -0.545150 2.294678 53 1 0 5.524062 1.199768 2.256048 54 6 0 4.909000 -0.809770 -0.256985 55 1 0 4.582655 -0.714843 -1.290684 56 6 0 5.650326 -2.059658 0.050760 57 1 0 5.123611 -2.937695 -0.325082 58 1 0 5.846478 -2.197525 1.111727 59 17 0 7.267400 -2.092467 -0.774163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686985 0.0704277 0.0628193 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.2229346620 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000154 -0.000007 -0.000025 Rot= 1.000000 -0.000003 0.000003 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95654110 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92990214D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001950776 -0.000310490 -0.000458520 2 6 0.000877129 -0.000730481 -0.000310747 3 6 0.000996750 -0.000738435 -0.000270040 4 6 0.000909554 -0.000686041 -0.000039889 5 6 0.001365188 0.001428796 0.000373604 6 6 0.001006933 0.001937900 -0.002153792 7 1 0.000091274 0.000089833 -0.000027612 8 1 0.000043432 0.000042305 0.000017574 9 1 0.000284618 -0.000444343 0.000185130 10 1 -0.000190521 -0.000475503 -0.000450113 11 1 -0.000047241 0.000137819 -0.000129690 12 1 0.001022716 0.000243890 0.001997796 13 6 -0.003654465 0.000088486 0.000831238 14 1 0.000280453 0.000217237 0.000377571 15 1 0.000377288 -0.000534297 -0.000600007 16 1 -0.000039317 0.000393440 -0.000009060 17 6 0.000562074 0.000660084 -0.000526778 18 1 0.000473499 -0.000031184 0.000000968 19 1 -0.000421287 -0.000009947 0.000159609 20 1 -0.000796989 -0.000111857 0.000101975 21 6 -0.000122080 -0.000752224 -0.000341354 22 1 0.000395060 -0.000494494 -0.000162320 23 1 0.000339566 0.000685680 0.000444375 24 1 -0.000150014 -0.000061049 0.000112877 25 6 0.000229607 -0.000502996 -0.000270533 26 1 0.000050289 -0.000075472 -0.000018594 27 1 0.000053241 -0.000014325 0.000143751 28 6 0.000070593 0.000119107 -0.000122042 29 1 0.000071742 -0.000047324 -0.000010118 30 1 -0.000008818 0.000001207 0.000008111 31 6 0.000072978 0.000122433 0.000039881 32 1 -0.000010965 -0.000041941 -0.000006458 33 6 0.000093029 0.000102303 -0.000013240 34 6 0.000010673 0.000096635 0.000104581 35 1 0.000038694 -0.000013906 -0.000013960 36 1 -0.000047222 -0.000061886 -0.000032023 37 1 0.000002280 0.000008024 -0.000018223 38 6 0.000028460 0.000093602 0.000012108 39 1 -0.000045178 -0.000069647 -0.000023615 40 7 -0.003228428 0.002974452 -0.003544044 41 1 -0.000084112 0.000880491 0.000547350 42 1 0.001181638 -0.003389331 0.004215673 43 1 -0.000195386 -0.000219358 -0.000699740 44 1 0.000027326 -0.000492596 0.000554791 45 1 0.000011361 0.000004030 0.000019730 46 6 -0.000002924 0.000011040 0.000037848 47 1 -0.000004111 0.000001662 -0.000017485 48 1 0.000000009 -0.000002371 -0.000001337 49 6 -0.000003323 0.000011117 -0.000003668 50 6 -0.000034269 -0.000005930 0.000002814 51 1 0.000011074 0.000001408 -0.000010156 52 1 0.000018230 -0.000016404 0.000002301 53 1 0.000009446 0.000018180 0.000004142 54 6 -0.000017743 0.000004059 -0.000020246 55 1 0.000001603 0.000007107 0.000000351 56 6 0.000000282 0.000012264 -0.000011226 57 1 -0.000007042 -0.000003471 -0.000004859 58 1 0.000007830 -0.000003649 0.000014506 59 17 0.000046291 -0.000053644 0.000010832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215673 RMS 0.000796842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14060 NET REACTION COORDINATE UP TO THIS POINT = 1.60458 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.278315 0.208756 0.337021 2 6 0 -2.182831 0.176314 -0.663842 3 6 0 -2.345595 -1.072218 -0.193964 4 6 0 -3.214257 -2.054406 -0.939868 5 6 0 -4.644915 -2.166785 -0.346279 6 6 0 -5.337572 -0.844069 -0.518124 7 1 0 -2.663774 0.411066 -1.614561 8 1 0 -3.300435 -1.763316 -1.991842 9 1 0 -2.759524 -3.051811 -0.923511 10 1 0 -5.175367 -2.965936 -0.882373 11 1 0 -4.584352 -2.470975 0.703688 12 1 0 -5.613765 -0.604569 -1.544894 13 6 0 -5.640176 1.588554 -0.126782 14 1 0 -6.100813 1.594920 -1.115352 15 1 0 -6.294320 2.109905 0.581738 16 1 0 -4.718974 2.176484 -0.186423 17 6 0 -4.830828 0.119974 1.764895 18 1 0 -4.040746 0.857561 1.942627 19 1 0 -5.650932 0.391332 2.441362 20 1 0 -4.443268 -0.856719 2.050255 21 6 0 -1.707798 -1.602908 1.059713 22 1 0 -0.895157 -2.291446 0.807461 23 1 0 -1.291266 -0.821893 1.694474 24 1 0 -2.417327 -2.178707 1.663323 25 6 0 -1.363793 1.290410 -0.089224 26 1 0 -1.988696 2.189524 -0.001184 27 1 0 -1.012531 1.057972 0.919504 28 6 0 -0.144632 1.627001 -0.973927 29 1 0 0.497007 0.743677 -1.030687 30 1 0 -0.494574 1.818338 -1.996301 31 6 0 1.736764 2.750702 0.259198 32 1 0 2.209891 3.689171 0.549125 33 6 0 0.623397 2.830829 -0.485009 34 6 0 0.055732 4.164721 -0.887560 35 1 0 -0.985273 4.278449 -0.561937 36 1 0 0.627288 4.992348 -0.462918 37 1 0 0.057321 4.276194 -1.978071 38 6 0 2.449199 1.519944 0.732165 39 1 0 1.875571 0.613179 0.517699 40 7 0 -7.976985 -1.726332 0.119249 41 1 0 -8.228956 -2.219291 -0.735418 42 1 0 -7.944539 -2.396228 0.896664 43 1 0 -8.685777 -1.019594 0.313541 44 1 0 -6.991755 -1.251650 0.002527 45 1 0 2.549316 1.572096 1.823507 46 6 0 3.849522 1.387458 0.101648 47 1 0 3.741581 1.338684 -0.986021 48 1 0 4.418257 2.301291 0.319753 49 6 0 4.630365 0.193618 0.591343 50 6 0 5.054083 0.236511 2.032363 51 1 0 4.194594 0.141767 2.705049 52 1 0 5.766913 -0.545136 2.294640 53 1 0 5.524123 1.199905 2.256169 54 6 0 4.909121 -0.809722 -0.257006 55 1 0 4.582570 -0.714803 -1.290659 56 6 0 5.650484 -2.059607 0.050769 57 1 0 5.123784 -2.937641 -0.325102 58 1 0 5.846681 -2.197446 1.111761 59 17 0 7.267599 -2.092493 -0.774121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686717 0.0704048 0.0628009 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.8899465230 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000021 0.000010 0.000182 Rot= 1.000000 0.000016 -0.000014 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95672296 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93501217D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563658 0.000901457 0.000882367 2 6 0.001065997 -0.000895174 -0.000117922 3 6 0.001014342 -0.000526234 -0.000330385 4 6 0.001248866 -0.000995400 -0.000309975 5 6 0.000215926 0.000018210 -0.000568207 6 6 0.001923524 0.000113233 0.001385605 7 1 -0.000081531 0.000132580 -0.000191236 8 1 0.000173862 0.000025872 0.000269039 9 1 -0.000064306 0.000102059 0.000086074 10 1 0.000542972 0.000944120 0.000561896 11 1 -0.000190842 0.000076561 -0.000283484 12 1 -0.000449040 0.000293360 -0.002419792 13 6 -0.003059296 -0.000355755 0.002261269 14 1 -0.000277638 -0.000045989 -0.000716782 15 1 0.000571944 -0.000609616 -0.000615450 16 1 0.000175103 0.000971211 -0.000067310 17 6 0.000382546 0.001617535 -0.000061708 18 1 -0.000380263 -0.000935929 -0.000042016 19 1 0.000095987 -0.000104016 -0.000151806 20 1 -0.000801843 0.000105970 -0.000184620 21 6 -0.000039246 -0.000024094 -0.000112427 22 1 0.000663664 -0.000668969 -0.000164673 23 1 0.000275995 0.000363705 0.000168722 24 1 -0.000363967 -0.000270618 0.000232077 25 6 0.000388523 -0.000450091 -0.000031624 26 1 0.000073847 -0.000104199 -0.000024611 27 1 -0.000064705 0.000010976 -0.000111805 28 6 0.000310458 -0.000055198 -0.000132356 29 1 -0.000164929 0.000181690 -0.000006653 30 1 0.000019194 -0.000022541 -0.000013376 31 6 0.000044131 0.000013772 0.000042130 32 1 0.000024877 0.000059805 0.000009517 33 6 0.000033634 0.000075683 -0.000012991 34 6 -0.000010431 0.000086081 0.000127983 35 1 0.000021015 -0.000019257 -0.000021560 36 1 -0.000011449 -0.000020900 -0.000020834 37 1 0.000000632 0.000009496 -0.000041812 38 6 -0.000019988 -0.000026026 0.000031274 39 1 0.000022988 0.000047792 0.000006507 40 7 0.000680841 -0.002609890 0.006525782 41 1 0.000291884 -0.000808869 -0.001047888 42 1 -0.000774430 0.003652326 -0.004442459 43 1 -0.000058195 0.000170795 0.000519682 44 1 -0.001915640 -0.000413905 -0.000833837 45 1 -0.000001845 0.000002730 -0.000025803 46 6 -0.000011357 0.000001283 0.000019070 47 1 0.000003848 0.000004092 -0.000003974 48 1 0.000009300 0.000007968 -0.000005493 49 6 0.000001155 0.000005744 0.000000771 50 6 0.000027962 -0.000018516 0.000027714 51 1 0.000026431 0.000002003 -0.000010356 52 1 -0.000039616 0.000045330 -0.000014845 53 1 -0.000015159 -0.000030017 -0.000007156 54 6 -0.000020255 0.000005609 -0.000016908 55 1 0.000015450 -0.000000693 0.000009401 56 6 0.000000544 0.000019271 -0.000008099 57 1 -0.000007330 -0.000004642 0.000001770 58 1 -0.000003069 -0.000002653 -0.000006086 59 17 0.000042589 -0.000049129 0.000009667 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525782 RMS 0.000883119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14180 NET REACTION COORDINATE UP TO THIS POINT = 1.74639 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.282432 0.209297 0.337636 2 6 0 -2.180330 0.174322 -0.664903 3 6 0 -2.343083 -1.074123 -0.194879 4 6 0 -3.211061 -2.056900 -0.940082 5 6 0 -4.642799 -2.164801 -0.347818 6 6 0 -5.333119 -0.840634 -0.519946 7 1 0 -2.659464 0.408598 -1.616814 8 1 0 -3.293285 -1.768773 -1.992274 9 1 0 -2.756931 -3.055426 -0.918152 10 1 0 -5.173154 -2.959382 -0.885762 11 1 0 -4.586835 -2.468274 0.700637 12 1 0 -5.600871 -0.600758 -1.548865 13 6 0 -5.647139 1.588520 -0.124640 14 1 0 -6.102301 1.597655 -1.116778 15 1 0 -6.306745 2.102353 0.580970 16 1 0 -4.726973 2.190862 -0.176199 17 6 0 -4.832552 0.121748 1.764084 18 1 0 -4.032657 0.843946 1.935422 19 1 0 -5.645028 0.408305 2.442462 20 1 0 -4.463574 -0.855981 2.052179 21 6 0 -1.706587 -1.604261 1.059809 22 1 0 -0.889243 -2.295087 0.810792 23 1 0 -1.289334 -0.817652 1.692961 24 1 0 -2.417230 -2.180158 1.665058 25 6 0 -1.362789 1.289087 -0.089733 26 1 0 -1.988183 2.187339 -0.001546 27 1 0 -1.011120 1.056707 0.918855 28 6 0 -0.144091 1.627158 -0.974409 29 1 0 0.497379 0.744470 -1.032696 30 1 0 -0.494515 1.819182 -1.996425 31 6 0 1.736815 2.750865 0.259338 32 1 0 2.209879 3.689468 0.549448 33 6 0 0.623518 2.830992 -0.485025 34 6 0 0.055689 4.164893 -0.887387 35 1 0 -0.985312 4.278283 -0.561911 36 1 0 0.627033 4.992296 -0.462536 37 1 0 0.057390 4.276627 -1.977934 38 6 0 2.449111 1.519964 0.732211 39 1 0 1.875342 0.613466 0.517531 40 7 0 -7.978134 -1.726619 0.123466 41 1 0 -8.225784 -2.212519 -0.736847 42 1 0 -7.958429 -2.396121 0.885152 43 1 0 -8.696251 -1.025863 0.321294 44 1 0 -7.011312 -1.250391 -0.002874 45 1 0 2.549248 1.572012 1.823541 46 6 0 3.849440 1.387456 0.101733 47 1 0 3.741563 1.338782 -0.985952 48 1 0 4.418210 2.301315 0.319834 49 6 0 4.630250 0.193607 0.591385 50 6 0 5.053957 0.236418 2.032421 51 1 0 4.194636 0.141813 2.705135 52 1 0 5.766421 -0.545237 2.294525 53 1 0 5.524139 1.199516 2.256247 54 6 0 4.909012 -0.809715 -0.257010 55 1 0 4.582720 -0.714720 -1.290625 56 6 0 5.650383 -2.059600 0.050740 57 1 0 5.123704 -2.937623 -0.325135 58 1 0 5.846638 -2.197445 1.111723 59 17 0 7.267556 -2.092538 -0.774058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686450 0.0703934 0.0627916 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.7247686349 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000170 0.000074 -0.000063 Rot= 1.000000 -0.000009 0.000010 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95681837 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94192352D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968810 0.001493378 0.000202371 2 6 0.001096645 -0.000984479 -0.000218143 3 6 0.001320050 -0.000737252 -0.000178435 4 6 0.001501117 -0.001477061 0.000540610 5 6 0.000415612 0.001661957 -0.001075707 6 6 0.002469200 -0.000252606 0.000679962 7 1 -0.000132317 0.000102250 -0.000061352 8 1 -0.000052718 0.000079320 -0.000264096 9 1 -0.000390792 0.000571026 -0.000068930 10 1 -0.000236872 -0.000375946 -0.000074958 11 1 0.000144892 -0.000410344 0.000827224 12 1 -0.000873689 0.000500151 -0.002307714 13 6 0.000465957 0.001952796 0.000745278 14 1 0.000008975 -0.000169173 -0.000153551 15 1 -0.000494952 0.000092417 0.000218217 16 1 -0.002971345 -0.001797069 0.000112556 17 6 -0.002707437 0.002092398 -0.000760646 18 1 0.001602926 0.000919521 0.000257346 19 1 -0.000276410 0.000150991 -0.000014610 20 1 0.000592879 -0.002916368 0.000643099 21 6 0.002100079 -0.000124213 0.001064645 22 1 -0.001404969 0.001021115 0.000235119 23 1 -0.000605083 -0.001498559 -0.000772812 24 1 0.000363227 0.000446924 -0.000315987 25 6 0.000591685 -0.000575565 -0.000067190 26 1 -0.000104526 0.000076494 0.000006046 27 1 -0.000066114 0.000024671 -0.000105191 28 6 0.000125183 0.000166585 -0.000157272 29 1 0.000082639 -0.000082714 0.000029647 30 1 -0.000017390 0.000007492 -0.000051689 31 6 0.000048594 0.000100144 0.000047889 32 1 -0.000008502 -0.000022658 -0.000001106 33 6 0.000084790 0.000073130 -0.000004617 34 6 -0.000017120 -0.000025018 0.000039853 35 1 -0.000027072 -0.000012294 -0.000004988 36 1 0.000049353 0.000088703 0.000030153 37 1 0.000002426 -0.000000113 -0.000003149 38 6 0.000011470 0.000056880 0.000019543 39 1 -0.000003415 -0.000010756 0.000001923 40 7 -0.008273946 0.003339865 -0.002297954 41 1 -0.000311431 -0.000881074 -0.001034534 42 1 0.001712326 -0.003103654 0.003688395 43 1 0.001972237 -0.000773946 -0.000520100 44 1 0.003159356 0.001239041 0.001148536 45 1 -0.000009498 -0.000004172 -0.000016690 46 6 0.000002558 0.000027521 0.000005891 47 1 -0.000001055 -0.000002219 -0.000001397 48 1 -0.000002630 -0.000011999 -0.000000210 49 6 -0.000002436 -0.000002992 -0.000005236 50 6 -0.000068489 -0.000009916 -0.000077367 51 1 -0.000049606 -0.000003180 0.000025776 52 1 0.000086244 -0.000084911 0.000032047 53 1 0.000038298 0.000084355 0.000008661 54 6 0.000022488 0.000013351 0.000055937 55 1 -0.000019102 0.000007147 -0.000054535 56 6 0.000004206 0.000025876 0.000011286 57 1 -0.000011993 -0.000014422 -0.000002090 58 1 -0.000012461 -0.000004037 -0.000006556 59 17 0.000046767 -0.000046793 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.008273946 RMS 0.001107559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14029 NET REACTION COORDINATE UP TO THIS POINT = 1.88668 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.285344 0.210859 0.337841 2 6 0 -2.177577 0.172399 -0.665755 3 6 0 -2.339675 -1.075882 -0.194934 4 6 0 -3.207879 -2.059292 -0.939329 5 6 0 -4.641214 -2.162815 -0.348544 6 6 0 -5.328291 -0.838835 -0.521958 7 1 0 -2.656412 0.406216 -1.618516 8 1 0 -3.286412 -1.774143 -1.992644 9 1 0 -2.758357 -3.057475 -0.914488 10 1 0 -5.172822 -2.954553 -0.887574 11 1 0 -4.586690 -2.467404 0.700243 12 1 0 -5.601104 -0.603991 -1.559983 13 6 0 -5.653342 1.590522 -0.122223 14 1 0 -6.101957 1.598550 -1.119025 15 1 0 -6.323406 2.097199 0.580595 16 1 0 -4.738721 2.190525 -0.163534 17 6 0 -4.835710 0.123025 1.763860 18 1 0 -4.023322 0.839120 1.925060 19 1 0 -5.639888 0.426238 2.443732 20 1 0 -4.472079 -0.861262 2.059056 21 6 0 -1.704442 -1.604804 1.060638 22 1 0 -0.898540 -2.299477 0.810589 23 1 0 -1.282034 -0.827919 1.691188 24 1 0 -2.416899 -2.174025 1.667101 25 6 0 -1.361470 1.287825 -0.090037 26 1 0 -1.988405 2.185373 -0.001429 27 1 0 -1.010069 1.054849 0.917959 28 6 0 -0.143489 1.627398 -0.974818 29 1 0 0.498353 0.745040 -1.034242 30 1 0 -0.494465 1.819922 -1.996668 31 6 0 1.736996 2.751032 0.259523 32 1 0 2.209876 3.689697 0.549917 33 6 0 0.623816 2.831148 -0.484966 34 6 0 0.055697 4.164971 -0.887135 35 1 0 -0.985692 4.277711 -0.561944 36 1 0 0.626625 4.993096 -0.462019 37 1 0 0.057389 4.276939 -1.977691 38 6 0 2.449208 1.520033 0.732233 39 1 0 1.875275 0.613796 0.517300 40 7 0 -7.985659 -1.726282 0.123596 41 1 0 -8.227431 -2.219113 -0.739515 42 1 0 -7.946544 -2.403580 0.890224 43 1 0 -8.700131 -1.030750 0.324790 44 1 0 -7.008174 -1.242355 0.004275 45 1 0 2.549144 1.571770 1.823512 46 6 0 3.849520 1.387497 0.101730 47 1 0 3.741606 1.338895 -0.985946 48 1 0 4.418299 2.301297 0.319876 49 6 0 4.630339 0.193624 0.591314 50 6 0 5.054073 0.236376 2.032330 51 1 0 4.194670 0.141518 2.705120 52 1 0 5.767026 -0.545287 2.294567 53 1 0 5.524090 1.199919 2.256140 54 6 0 4.909139 -0.809658 -0.257106 55 1 0 4.582881 -0.714701 -1.290811 56 6 0 5.650494 -2.059541 0.050604 57 1 0 5.123774 -2.937552 -0.325274 58 1 0 5.846613 -2.197476 1.111540 59 17 0 7.267705 -2.092499 -0.774223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685801 0.0703730 0.0627749 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.3444740419 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000019 -0.000125 0.000035 Rot= 1.000000 0.000009 -0.000005 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95703282 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95997199D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001481079 0.000510762 -0.000669177 2 6 0.000882617 -0.001060222 -0.000499020 3 6 0.001106745 -0.000198871 -0.000156126 4 6 0.000862079 -0.000351335 0.000590034 5 6 0.001287447 0.001519495 -0.000676744 6 6 -0.000378662 0.001235017 -0.003680027 7 1 0.000033576 0.000005880 0.000212462 8 1 -0.000242176 0.000175993 -0.000205733 9 1 0.000315004 -0.000602019 0.000065799 10 1 -0.000460374 -0.000868181 -0.000297148 11 1 0.000139768 -0.000246210 0.000504711 12 1 0.000679335 -0.000050936 0.003274015 13 6 -0.003484585 -0.000681102 0.000456660 14 1 0.000487698 0.000000370 0.000782757 15 1 0.000171069 -0.000110118 -0.000316489 16 1 0.000051580 0.000786647 -0.000162278 17 6 0.001083061 0.000527190 0.000378173 18 1 0.000024969 -0.000668911 0.000243539 19 1 -0.000563945 -0.000017262 0.000134384 20 1 -0.001009182 0.000709185 -0.000501524 21 6 -0.001389528 -0.001113111 -0.000896549 22 1 0.001466986 -0.001369452 -0.000468525 23 1 0.000982658 0.002040552 0.001272956 24 1 -0.000486560 -0.000202762 0.000215683 25 6 0.000312360 -0.000414686 -0.000333674 26 1 0.000052481 -0.000062984 0.000004383 27 1 0.000071710 -0.000004519 0.000206310 28 6 0.000150466 0.000170732 -0.000248198 29 1 0.000090233 -0.000079752 0.000047213 30 1 -0.000003256 0.000008981 0.000018187 31 6 0.000074096 0.000142020 0.000073931 32 1 -0.000019564 -0.000056598 -0.000006508 33 6 0.000092384 0.000142074 -0.000019473 34 6 -0.000038950 0.000198818 0.000135868 35 1 0.000104278 -0.000010220 -0.000026292 36 1 -0.000091352 -0.000149682 -0.000059848 37 1 0.000019212 -0.000007461 0.000013514 38 6 0.000015458 0.000089831 -0.000027611 39 1 -0.000019385 -0.000066251 -0.000012313 40 7 0.002246231 -0.004483687 0.000231475 41 1 0.000316067 0.001529169 0.002067957 42 1 -0.000202683 0.002408301 -0.002177455 43 1 -0.001700756 0.001438644 0.000432499 44 1 -0.001591771 -0.000747213 0.000041515 45 1 0.000011358 0.000006126 0.000033659 46 6 -0.000006791 0.000010648 0.000019456 47 1 -0.000000036 -0.000004185 -0.000004914 48 1 0.000008168 0.000006938 0.000002566 49 6 0.000003270 -0.000018465 -0.000007961 50 6 0.000090002 0.000013707 0.000061780 51 1 0.000024977 0.000007216 -0.000020007 52 1 -0.000070202 0.000087021 -0.000032429 53 1 -0.000045641 -0.000101899 -0.000014597 54 6 0.000008523 0.000011415 -0.000005395 55 1 -0.000009007 0.000012654 -0.000007156 56 6 -0.000001160 0.000009964 -0.000026343 57 1 -0.000005568 -0.000007741 -0.000010026 58 1 0.000010657 -0.000002654 0.000031693 59 17 0.000025690 -0.000046862 0.000016361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004483687 RMS 0.000843420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13539 NET REACTION COORDINATE UP TO THIS POINT = 2.02207 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.289756 0.211752 0.337138 2 6 0 -2.174336 0.169722 -0.666761 3 6 0 -2.336591 -1.077748 -0.195734 4 6 0 -3.204937 -2.060972 -0.939052 5 6 0 -4.639032 -2.160473 -0.349845 6 6 0 -5.326704 -0.836105 -0.525010 7 1 0 -2.653216 0.404521 -1.618777 8 1 0 -3.282616 -1.779299 -1.994478 9 1 0 -2.756074 -3.060946 -0.909038 10 1 0 -5.173630 -2.960384 -0.884467 11 1 0 -4.578934 -2.462956 0.702943 12 1 0 -5.597691 -0.593622 -1.556145 13 6 0 -5.662493 1.590976 -0.120051 14 1 0 -6.099828 1.601400 -1.120282 15 1 0 -6.345208 2.091420 0.577573 16 1 0 -4.751944 2.199818 -0.148858 17 6 0 -4.837081 0.125028 1.763877 18 1 0 -4.013511 0.827892 1.919916 19 1 0 -5.638801 0.442773 2.442600 20 1 0 -4.491816 -0.862433 2.060863 21 6 0 -1.703135 -1.606866 1.060905 22 1 0 -0.891760 -2.304905 0.814628 23 1 0 -1.280267 -0.819314 1.691004 24 1 0 -2.417998 -2.172603 1.668167 25 6 0 -1.359943 1.286374 -0.090573 26 1 0 -1.988022 2.183047 -0.001699 27 1 0 -1.007621 1.053871 0.917853 28 6 0 -0.142580 1.627748 -0.975404 29 1 0 0.501011 0.745624 -1.035048 30 1 0 -0.494251 1.820582 -1.997065 31 6 0 1.737167 2.751385 0.259734 32 1 0 2.209990 3.689511 0.550759 33 6 0 0.624196 2.831688 -0.484950 34 6 0 0.055895 4.165405 -0.886759 35 1 0 -0.985181 4.278071 -0.561781 36 1 0 0.626534 4.992603 -0.461161 37 1 0 0.058206 4.277625 -1.977183 38 6 0 2.449273 1.520179 0.732237 39 1 0 1.875387 0.613432 0.517256 40 7 0 -7.985769 -1.727221 0.124962 41 1 0 -8.233362 -2.212766 -0.735117 42 1 0 -7.946332 -2.401330 0.888246 43 1 0 -8.708748 -1.035368 0.329179 44 1 0 -7.016506 -1.239097 0.011526 45 1 0 2.549273 1.571815 1.823590 46 6 0 3.849614 1.387512 0.101812 47 1 0 3.741738 1.338950 -0.985887 48 1 0 4.418479 2.301218 0.319991 49 6 0 4.630383 0.193561 0.591305 50 6 0 5.054135 0.236229 2.032322 51 1 0 4.194816 0.141475 2.705085 52 1 0 5.766583 -0.545454 2.294239 53 1 0 5.524384 1.199099 2.256222 54 6 0 4.909134 -0.809687 -0.257162 55 1 0 4.582720 -0.714649 -1.290878 56 6 0 5.650419 -2.059618 0.050504 57 1 0 5.123744 -2.937620 -0.325497 58 1 0 5.846549 -2.197583 1.111470 59 17 0 7.267660 -2.092707 -0.774249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685150 0.0703575 0.0627612 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.0106368155 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000156 0.000089 0.000194 Rot= 1.000000 0.000017 -0.000009 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95721308 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10514567D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840665 0.000541959 0.000432759 2 6 0.001079150 -0.000243449 -0.000298759 3 6 0.001201632 -0.001005477 0.000054435 4 6 0.000707172 -0.001220491 -0.000547274 5 6 0.000099340 -0.001143836 0.000123672 6 6 0.000784968 0.001011318 -0.000082988 7 1 -0.000100911 -0.000070242 -0.000049005 8 1 0.000030292 -0.000001601 0.000426246 9 1 -0.000179117 0.000247048 -0.000141471 10 1 0.001083829 0.001726173 0.001030256 11 1 -0.000537489 0.000565719 -0.001570613 12 1 -0.000172647 -0.000382994 -0.000109429 13 6 -0.003133226 0.000410202 0.001476845 14 1 0.000065873 -0.000068813 -0.000113414 15 1 0.000849104 -0.000706206 -0.000797142 16 1 -0.000475840 0.000323362 -0.000067512 17 6 -0.001589976 0.001495260 -0.000390436 18 1 0.000335317 -0.000257981 0.000337471 19 1 0.000469294 -0.000159589 -0.000308450 20 1 -0.000178096 -0.000798392 0.000141679 21 6 0.002591048 0.001149775 0.001026647 22 1 -0.001159894 0.000897075 0.000244137 23 1 -0.000769046 -0.002059127 -0.001201326 24 1 -0.000163066 -0.000116386 0.000217798 25 6 0.000553877 -0.000552090 -0.000036711 26 1 0.000007027 -0.000073138 -0.000012464 27 1 -0.000065020 0.000077733 -0.000155598 28 6 0.000525837 -0.000202134 -0.000250024 29 1 -0.000301090 0.000333792 -0.000002199 30 1 0.000074465 -0.000027656 0.000067249 31 6 0.000049708 -0.000088878 0.000070847 32 1 0.000052273 0.000144021 0.000035356 33 6 -0.000015209 0.000032606 -0.000058213 34 6 0.000008288 -0.000089652 -0.000000437 35 1 -0.000123536 -0.000015123 0.000017565 36 1 0.000127806 0.000221966 0.000079809 37 1 -0.000007856 0.000021488 -0.000047063 38 6 -0.000071002 -0.000134568 -0.000023105 39 1 0.000087061 0.000177490 0.000040343 40 7 -0.002836194 0.001984883 0.002251759 41 1 0.000563647 -0.000857985 -0.001390413 42 1 0.000149004 -0.000595529 0.000465120 43 1 0.001082890 -0.000276910 0.000136502 44 1 0.000114488 -0.000216199 -0.001003669 45 1 -0.000003398 0.000001100 -0.000011539 46 6 -0.000009645 0.000007304 -0.000011976 47 1 -0.000000409 0.000000609 0.000002999 48 1 0.000017833 0.000024380 0.000005193 49 6 -0.000016923 0.000014055 0.000002576 50 6 -0.000127766 -0.000094960 -0.000081805 51 1 -0.000027751 0.000006634 0.000009532 52 1 0.000099264 -0.000107452 0.000041478 53 1 0.000068428 0.000178296 0.000029635 54 6 -0.000012691 0.000014277 -0.000044904 55 1 0.000011206 0.000002893 0.000032080 56 6 0.000001622 -0.000002190 -0.000015179 57 1 -0.000010961 0.000003036 0.000004419 58 1 -0.000000634 -0.000005278 0.000008261 59 17 0.000038310 -0.000040130 0.000010451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133226 RMS 0.000679921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13827 NET REACTION COORDINATE UP TO THIS POINT = 2.16034 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.292562 0.212799 0.337689 2 6 0 -2.171278 0.167894 -0.668006 3 6 0 -2.332788 -1.079774 -0.195863 4 6 0 -3.202185 -2.063829 -0.938950 5 6 0 -4.636366 -2.158782 -0.351585 6 6 0 -5.324616 -0.833581 -0.526240 7 1 0 -2.650375 0.401620 -1.620625 8 1 0 -3.277409 -1.781857 -1.993252 9 1 0 -2.755505 -3.063830 -0.908078 10 1 0 -5.170888 -2.947707 -0.887935 11 1 0 -4.585892 -2.461532 0.696609 12 1 0 -5.589774 -0.588839 -1.554994 13 6 0 -5.671407 1.591250 -0.118310 14 1 0 -6.102199 1.603330 -1.120837 15 1 0 -6.357747 2.084487 0.576164 16 1 0 -4.765660 2.211948 -0.140529 17 6 0 -4.840201 0.125828 1.763341 18 1 0 -4.005745 0.814485 1.917634 19 1 0 -5.635616 0.458539 2.440900 20 1 0 -4.511310 -0.866224 2.063989 21 6 0 -1.701039 -1.607256 1.061457 22 1 0 -0.906156 -2.311190 0.811660 23 1 0 -1.268173 -0.835875 1.687069 24 1 0 -2.417730 -2.165300 1.673909 25 6 0 -1.358259 1.284967 -0.091310 26 1 0 -1.987491 2.180709 -0.001977 27 1 0 -1.006130 1.052509 0.916883 28 6 0 -0.141348 1.627895 -0.976163 29 1 0 0.500741 0.746592 -1.037294 30 1 0 -0.492975 1.821762 -1.997202 31 6 0 1.737583 2.751581 0.260028 32 1 0 2.209833 3.690518 0.551656 33 6 0 0.624750 2.831734 -0.485074 34 6 0 0.055928 4.165560 -0.886677 35 1 0 -0.986140 4.277040 -0.562358 36 1 0 0.625732 4.994547 -0.460445 37 1 0 0.058541 4.278212 -1.977085 38 6 0 2.449419 1.520259 0.732243 39 1 0 1.875221 0.614864 0.516888 40 7 0 -7.989388 -1.726121 0.128038 41 1 0 -8.227857 -2.214467 -0.736848 42 1 0 -7.943405 -2.402386 0.890077 43 1 0 -8.712517 -1.036504 0.333072 44 1 0 -7.024237 -1.239279 0.005597 45 1 0 2.549226 1.571607 1.823573 46 6 0 3.849666 1.387542 0.101815 47 1 0 3.741831 1.339012 -0.985881 48 1 0 4.418542 2.301387 0.320041 49 6 0 4.630409 0.193551 0.591308 50 6 0 5.054182 0.236188 2.032335 51 1 0 4.194476 0.140637 2.704891 52 1 0 5.768378 -0.545247 2.294579 53 1 0 5.523543 1.200824 2.256302 54 6 0 4.909226 -0.809622 -0.257209 55 1 0 4.582850 -0.714424 -1.290838 56 6 0 5.650522 -2.059570 0.050502 57 1 0 5.123813 -2.937541 -0.325521 58 1 0 5.846619 -2.197516 1.111516 59 17 0 7.267845 -2.092663 -0.774139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684915 0.0703376 0.0627456 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1871.8211008909 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000144 0.000003 -0.000044 Rot= 1.000000 -0.000019 0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95732127 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10319455D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751840 0.001001867 -0.000302048 2 6 0.000816630 -0.000958083 -0.000322402 3 6 0.000562665 0.000052122 -0.000193713 4 6 0.001122522 -0.000109067 0.000634140 5 6 0.000441937 0.003048177 -0.000822202 6 6 0.001932767 0.000778552 0.001541706 7 1 0.000100468 -0.000090825 0.000153868 8 1 -0.000118951 0.000087796 -0.000306123 9 1 0.000021063 -0.000221866 -0.000058926 10 1 -0.000884435 -0.001953967 -0.001105186 11 1 0.000271952 -0.000382994 0.001361660 12 1 -0.000897735 -0.000042431 -0.002080570 13 6 -0.000409920 0.000835596 0.000714089 14 1 -0.000207009 -0.000244226 -0.000329398 15 1 -0.000660371 0.000046390 0.000337893 16 1 -0.001408278 -0.001020848 0.000003411 17 6 -0.001850136 0.000679807 -0.000061182 18 1 0.000873600 0.000241650 0.000199463 19 1 0.000076684 -0.000042632 0.000051962 20 1 -0.000092100 -0.000800119 0.000161342 21 6 -0.002872706 -0.001947640 -0.001291876 22 1 0.002561303 -0.002411629 -0.000615427 23 1 0.001685500 0.003589506 0.002044289 24 1 -0.000506516 -0.000144869 -0.000042670 25 6 0.000460436 -0.000390369 -0.000218165 26 1 0.000003812 -0.000022596 -0.000012869 27 1 0.000020621 -0.000023093 0.000022001 28 6 -0.000053687 0.000416943 -0.000065163 29 1 0.000390790 -0.000362454 0.000010316 30 1 -0.000095587 0.000011972 -0.000162858 31 6 0.000041871 0.000387525 0.000087416 32 1 -0.000080758 -0.000237227 -0.000056535 33 6 0.000196492 0.000248908 0.000054992 34 6 -0.000021974 0.000382591 0.000335781 35 1 0.000258628 -0.000029731 -0.000071474 36 1 -0.000236360 -0.000430695 -0.000161541 37 1 0.000010590 0.000004428 -0.000035243 38 6 0.000159961 0.000336278 0.000060134 39 1 -0.000156975 -0.000332244 -0.000063054 40 7 -0.001949238 -0.001191818 -0.000965987 41 1 -0.000169392 0.000467399 0.001208978 42 1 0.000053816 0.000056575 0.000070467 43 1 0.000192981 0.000094905 0.000008299 44 1 0.001079884 0.000652766 0.000262950 45 1 0.000018578 -0.000004592 0.000023343 46 6 0.000056569 0.000048198 0.000027839 47 1 -0.000005128 -0.000001362 0.000000698 48 1 -0.000016036 -0.000053296 -0.000010868 49 6 0.000042132 -0.000001691 0.000003268 50 6 0.000426868 0.000146864 0.000246637 51 1 0.000144075 -0.000000466 -0.000042867 52 1 -0.000374418 0.000399113 -0.000122959 53 1 -0.000231545 -0.000518953 -0.000081318 54 6 0.000014641 -0.000001713 0.000005533 55 1 -0.000000217 -0.000010544 -0.000020906 56 6 -0.000004242 0.000013286 -0.000005849 57 1 -0.000003250 -0.000001911 0.000004394 58 1 -0.000011101 -0.000001193 -0.000018130 59 17 0.000030068 -0.000042069 0.000010642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003589506 RMS 0.000771726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14113 NET REACTION COORDINATE UP TO THIS POINT = 2.30147 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.295048 0.214640 0.337519 2 6 0 -2.168515 0.165217 -0.668537 3 6 0 -2.330585 -1.082026 -0.196286 4 6 0 -3.199740 -2.064882 -0.938305 5 6 0 -4.635954 -2.155448 -0.353040 6 6 0 -5.321686 -0.830831 -0.527726 7 1 0 -2.646079 0.397550 -1.622104 8 1 0 -3.272874 -1.784209 -1.993268 9 1 0 -2.755389 -3.065733 -0.906350 10 1 0 -5.168115 -2.948818 -0.893998 11 1 0 -4.589284 -2.459057 0.695579 12 1 0 -5.591592 -0.591730 -1.564190 13 6 0 -5.678784 1.592464 -0.116250 14 1 0 -6.104498 1.602360 -1.122864 15 1 0 -6.377188 2.076179 0.575365 16 1 0 -4.780395 2.214842 -0.129543 17 6 0 -4.843712 0.126335 1.763397 18 1 0 -3.993707 0.801677 1.910134 19 1 0 -5.628213 0.479011 2.442169 20 1 0 -4.530457 -0.872109 2.071071 21 6 0 -1.699242 -1.610132 1.062048 22 1 0 -0.892242 -2.318385 0.818794 23 1 0 -1.264715 -0.819736 1.685201 24 1 0 -2.417837 -2.166136 1.676201 25 6 0 -1.356608 1.283391 -0.091926 26 1 0 -1.987033 2.178222 -0.002465 27 1 0 -1.003263 1.051068 0.916059 28 6 0 -0.140466 1.628161 -0.976880 29 1 0 0.504398 0.747092 -1.038784 30 1 0 -0.492672 1.822187 -1.998107 31 6 0 1.737642 2.752018 0.260137 32 1 0 2.210011 3.689857 0.552368 33 6 0 0.625073 2.832329 -0.485163 34 6 0 0.056088 4.165892 -0.886493 35 1 0 -0.985428 4.277287 -0.562468 36 1 0 0.625657 4.992818 -0.459792 37 1 0 0.059292 4.278943 -1.976897 38 6 0 2.449595 1.520514 0.732224 39 1 0 1.875537 0.613595 0.517005 40 7 0 -7.992340 -1.726571 0.129284 41 1 0 -8.232118 -2.212165 -0.734124 42 1 0 -7.939098 -2.404300 0.890898 43 1 0 -8.715285 -1.040510 0.339744 44 1 0 -7.024244 -1.232582 0.004046 45 1 0 2.549738 1.571752 1.823611 46 6 0 3.849941 1.387704 0.101781 47 1 0 3.742026 1.339187 -0.985923 48 1 0 4.418971 2.301236 0.319974 49 6 0 4.630679 0.193732 0.591299 50 6 0 5.054389 0.236357 2.032313 51 1 0 4.195671 0.142602 2.705186 52 1 0 5.763854 -0.545509 2.293553 53 1 0 5.525529 1.196648 2.256567 54 6 0 4.909411 -0.809578 -0.257177 55 1 0 4.583125 -0.714388 -1.290862 56 6 0 5.650659 -2.059562 0.050464 57 1 0 5.123874 -2.937406 -0.325560 58 1 0 5.846671 -2.197654 1.111411 59 17 0 7.267992 -2.092729 -0.774157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684325 0.0703169 0.0627293 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1871.4156274778 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000031 -0.000057 0.000033 Rot= 1.000000 0.000012 -0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95744665 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10909334D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001245955 0.000598050 -0.000373205 2 6 0.001057576 -0.000586629 -0.000302921 3 6 0.001484417 -0.001037067 0.000399594 4 6 0.000505648 -0.000156462 0.000225288 5 6 0.000166053 0.000044097 -0.001729784 6 6 -0.000258616 0.001241781 -0.003171039 7 1 -0.000033281 0.000017469 0.000137005 8 1 -0.000238251 0.000069236 -0.000250024 9 1 -0.000025252 -0.000279316 0.000064071 10 1 -0.000101414 0.000330226 0.000369025 11 1 0.000463101 -0.000402980 0.001055609 12 1 0.000406208 -0.000248219 0.002506411 13 6 -0.004242855 -0.001115472 0.000255703 14 1 0.000387473 -0.000056494 0.000683945 15 1 0.000218313 -0.000128676 -0.000284082 16 1 0.001053772 0.001148135 -0.000062428 17 6 0.000697598 -0.000018356 0.000479167 18 1 -0.000265082 -0.000868588 0.000104501 19 1 -0.000427739 0.000003161 0.000095922 20 1 -0.000660024 0.001112925 -0.000528577 21 6 0.004131980 0.001269191 0.001868785 22 1 -0.002446898 0.001926603 0.000433825 23 1 -0.001618772 -0.003428355 -0.001885876 24 1 0.000351622 0.000463817 -0.000234328 25 6 0.000544780 -0.000552364 -0.000226274 26 1 -0.000006337 0.000003102 0.000017742 27 1 -0.000071791 0.000082306 -0.000083288 28 6 0.000602238 -0.000219398 -0.000335096 29 1 -0.000302762 0.000333952 0.000043634 30 1 0.000015210 -0.000024169 0.000067457 31 6 0.000002649 -0.000182552 0.000072224 32 1 0.000075515 0.000223379 0.000040804 33 6 -0.000000361 0.000022634 -0.000051199 34 6 -0.000073509 -0.000263148 -0.000103802 35 1 -0.000117532 -0.000006233 0.000025566 36 1 0.000220182 0.000409386 0.000161298 37 1 -0.000002636 0.000014533 -0.000003767 38 6 -0.000114920 -0.000278808 -0.000034291 39 1 0.000168107 0.000337702 0.000071018 40 7 0.002146796 0.000065920 0.000768084 41 1 -0.000579607 -0.000491321 -0.000305114 42 1 -0.000033306 0.000568095 -0.000702624 43 1 -0.000720912 0.000825660 0.000227235 44 1 -0.001108676 -0.000783495 0.000537548 45 1 -0.000019182 0.000005848 -0.000030745 46 6 -0.000012427 -0.000018552 -0.000032193 47 1 0.000004135 0.000003088 0.000005680 48 1 0.000023013 0.000066618 0.000009923 49 6 -0.000081564 0.000050187 -0.000030981 50 6 -0.001149350 -0.000295795 -0.000670383 51 1 -0.000360604 0.000001617 0.000137892 52 1 0.001013270 -0.001055303 0.000357996 53 1 0.000561275 0.001239716 0.000171917 54 6 0.000006774 0.000064216 0.000030903 55 1 -0.000003921 -0.000004758 -0.000000817 56 6 -0.000000389 0.000043089 -0.000013733 57 1 -0.000017759 -0.000038303 -0.000019972 58 1 0.000009527 -0.000002320 0.000025760 59 17 0.000024455 -0.000042605 0.000015017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242855 RMS 0.000842006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13809 NET REACTION COORDINATE UP TO THIS POINT = 2.43956 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.297785 0.215359 0.336791 2 6 0 -2.165362 0.163684 -0.669402 3 6 0 -2.326882 -1.083098 -0.196076 4 6 0 -3.197916 -2.065529 -0.938161 5 6 0 -4.635242 -2.154394 -0.353992 6 6 0 -5.320789 -0.828502 -0.530035 7 1 0 -2.643498 0.395877 -1.622423 8 1 0 -3.271606 -1.786667 -1.994701 9 1 0 -2.755063 -3.067910 -0.903412 10 1 0 -5.170491 -2.953380 -0.889421 11 1 0 -4.579534 -2.454832 0.700885 12 1 0 -5.593164 -0.587762 -1.562421 13 6 0 -5.687013 1.591759 -0.114890 14 1 0 -6.106922 1.601190 -1.123545 15 1 0 -6.396753 2.067883 0.572528 16 1 0 -4.792774 2.230641 -0.120153 17 6 0 -4.845538 0.126956 1.763567 18 1 0 -3.982556 0.784637 1.906740 19 1 0 -5.625382 0.493849 2.442297 20 1 0 -4.553288 -0.874780 2.071954 21 6 0 -1.696766 -1.609730 1.062788 22 1 0 -0.905452 -2.324126 0.817777 23 1 0 -1.256153 -0.834087 1.683519 24 1 0 -2.419182 -2.156247 1.677735 25 6 0 -1.354950 1.282123 -0.092615 26 1 0 -1.986165 2.175991 -0.002535 27 1 0 -1.001960 1.049770 0.915073 28 6 0 -0.139329 1.628349 -0.977516 29 1 0 0.505400 0.747985 -1.039856 30 1 0 -0.492231 1.822423 -1.998685 31 6 0 1.737828 2.752175 0.260524 32 1 0 2.209845 3.690698 0.553130 33 6 0 0.625449 2.832572 -0.485095 34 6 0 0.056271 4.166052 -0.886150 35 1 0 -0.985433 4.276992 -0.562540 36 1 0 0.625418 4.994273 -0.458997 37 1 0 0.059740 4.279589 -1.976554 38 6 0 2.449727 1.520486 0.732360 39 1 0 1.875491 0.614683 0.516979 40 7 0 -7.991506 -1.725780 0.129885 41 1 0 -8.239874 -2.214272 -0.729510 42 1 0 -7.935494 -2.400472 0.891284 43 1 0 -8.718149 -1.040897 0.342520 44 1 0 -7.030444 -1.231911 0.008604 45 1 0 2.549852 1.571561 1.823726 46 6 0 3.849938 1.387576 0.101881 47 1 0 3.742046 1.339117 -0.985815 48 1 0 4.419088 2.301222 0.320000 49 6 0 4.630299 0.193338 0.591226 50 6 0 5.054179 0.235924 2.032288 51 1 0 4.193198 0.137024 2.704630 52 1 0 5.776621 -0.544499 2.296356 53 1 0 5.520345 1.207484 2.255850 54 6 0 4.909345 -0.809623 -0.257401 55 1 0 4.583524 -0.714460 -1.291183 56 6 0 5.650530 -2.059592 0.050395 57 1 0 5.123792 -2.937711 -0.325623 58 1 0 5.846655 -2.197474 1.111488 59 17 0 7.267923 -2.092838 -0.774208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684248 0.0703041 0.0627198 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1871.1451167278 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000224 -0.000011 0.000141 Rot= 1.000000 0.000014 -0.000010 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95755392 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10670332D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719895 0.000944457 0.000350584 2 6 0.000924311 -0.000683854 -0.000254264 3 6 0.000740920 -0.000204983 -0.000061320 4 6 0.000429960 -0.000659869 -0.000463440 5 6 0.000189449 -0.001241259 0.001161080 6 6 0.000535300 0.000372321 -0.000985293 7 1 -0.000061474 0.000005968 -0.000029234 8 1 0.000160980 -0.000046757 0.000446831 9 1 -0.000243423 0.000218263 -0.000114230 10 1 0.000925138 0.001757107 0.001097248 11 1 -0.000489121 0.000561313 -0.002304972 12 1 0.000109556 -0.000259142 0.000685323 13 6 -0.002253711 0.001898981 0.000591669 14 1 0.000433730 0.000003340 0.000326169 15 1 0.000777524 -0.000515208 -0.000604110 16 1 -0.001864669 -0.001550171 0.000055247 17 6 -0.001311807 0.000710098 -0.000145165 18 1 0.000040728 -0.000314702 0.000187874 19 1 0.000394162 -0.000002252 -0.000477624 20 1 0.000097146 -0.000475783 0.000165126 21 6 -0.000805713 -0.001051528 -0.000901695 22 1 0.000983090 -0.001007700 -0.000310873 23 1 0.000816496 0.001705905 0.000913429 24 1 -0.000541154 -0.000356810 0.000436738 25 6 0.000668294 -0.000451349 -0.000295147 26 1 -0.000116212 0.000147927 -0.000002096 27 1 0.000071950 -0.000007912 0.000158978 28 6 0.000288677 0.000059024 -0.000387051 29 1 -0.000019839 0.000037189 0.000000632 30 1 0.000082633 -0.000005899 0.000169580 31 6 0.000125501 0.000186032 0.000143695 32 1 -0.000044381 -0.000113999 -0.000020488 33 6 0.000124323 0.000050749 -0.000057325 34 6 0.000152869 0.000253591 0.000049179 35 1 -0.000116687 -0.000015831 0.000028978 36 1 -0.000056795 -0.000108431 -0.000038232 37 1 0.000001040 -0.000009615 0.000021096 38 6 0.000047243 0.000214112 0.000040223 39 1 -0.000059423 -0.000115397 -0.000021642 40 7 -0.002432826 0.001210159 0.001144605 41 1 0.000394241 -0.000309243 -0.000671570 42 1 -0.000014809 -0.000707795 0.000724757 43 1 0.000752287 -0.000184366 0.000051749 44 1 0.000833646 0.000076079 -0.000770787 45 1 -0.000008769 0.000006964 -0.000006327 46 6 -0.000012065 0.000046780 0.000003366 47 1 -0.000004809 -0.000017088 0.000001145 48 1 -0.000005964 -0.000036258 0.000007606 49 6 0.000273389 -0.000175183 0.000045947 50 6 0.002989992 0.000677155 0.001748575 51 1 0.000925481 0.000002912 -0.000345371 52 1 -0.002699448 0.002757420 -0.000961650 53 1 -0.001424866 -0.003191571 -0.000456832 54 6 0.000039714 -0.000068027 -0.000044979 55 1 -0.000030704 0.000012827 -0.000027919 56 6 -0.000005224 -0.000073026 0.000023398 57 1 0.000029871 0.000072471 0.000034654 58 1 -0.000034388 0.000009546 -0.000066998 59 17 0.000018534 -0.000037682 0.000011155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191571 RMS 0.000771085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13766 NET REACTION COORDINATE UP TO THIS POINT = 2.57722 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.300611 0.216865 0.336906 2 6 0 -2.162806 0.161871 -0.670156 3 6 0 -2.324676 -1.084462 -0.196407 4 6 0 -3.196559 -2.066892 -0.938687 5 6 0 -4.633046 -2.153323 -0.354182 6 6 0 -5.319236 -0.827236 -0.530818 7 1 0 -2.641067 0.393858 -1.623107 8 1 0 -3.268114 -1.788671 -1.994752 9 1 0 -2.756216 -3.069914 -0.902522 10 1 0 -5.172163 -2.942414 -0.886339 11 1 0 -4.579417 -2.453969 0.697478 12 1 0 -5.589126 -0.583928 -1.559496 13 6 0 -5.694875 1.592324 -0.113791 14 1 0 -6.104690 1.603234 -1.124851 15 1 0 -6.409388 2.061446 0.570160 16 1 0 -4.807055 2.229748 -0.109564 17 6 0 -4.847696 0.127100 1.763023 18 1 0 -3.972411 0.768688 1.903719 19 1 0 -5.620940 0.510660 2.439615 20 1 0 -4.572573 -0.879206 2.074693 21 6 0 -1.695939 -1.611471 1.062747 22 1 0 -0.910800 -2.332737 0.818170 23 1 0 -1.247998 -0.834618 1.680231 24 1 0 -2.420924 -2.149652 1.682723 25 6 0 -1.353295 1.281147 -0.093289 26 1 0 -1.986109 2.174421 -0.003263 27 1 0 -0.999502 1.049366 0.914746 28 6 0 -0.138247 1.628587 -0.978256 29 1 0 0.506415 0.748815 -1.041599 30 1 0 -0.490937 1.823643 -1.998715 31 6 0 1.738126 2.752453 0.260797 32 1 0 2.209899 3.690715 0.554016 33 6 0 0.626015 2.832783 -0.485243 34 6 0 0.056396 4.166384 -0.886008 35 1 0 -0.986140 4.276047 -0.562778 36 1 0 0.624740 4.994972 -0.458080 37 1 0 0.060333 4.280444 -1.976262 38 6 0 2.449825 1.520716 0.732351 39 1 0 1.875466 0.614994 0.516776 40 7 0 -7.992960 -1.724998 0.131448 41 1 0 -8.240458 -2.219093 -0.727975 42 1 0 -7.932453 -2.398063 0.894875 43 1 0 -8.718900 -1.040327 0.343620 44 1 0 -7.032330 -1.231637 0.006281 45 1 0 2.549840 1.571531 1.823670 46 6 0 3.850120 1.387853 0.101768 47 1 0 3.742244 1.339446 -0.985911 48 1 0 4.419223 2.301516 0.320093 49 6 0 4.631193 0.194055 0.591382 50 6 0 5.054743 0.236683 2.032413 51 1 0 4.198593 0.147129 2.705952 52 1 0 5.749445 -0.546191 2.289369 53 1 0 5.530825 1.183587 2.257911 54 6 0 4.909584 -0.809492 -0.257064 55 1 0 4.582940 -0.714334 -1.290834 56 6 0 5.650672 -2.059582 0.050337 57 1 0 5.123854 -2.937122 -0.325914 58 1 0 5.846349 -2.198123 1.111066 59 17 0 7.268073 -2.092822 -0.774135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684196 0.0702888 0.0627075 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1871.1697313396 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000152 -0.000093 0.000036 Rot= 1.000000 -0.000011 -0.000003 0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95752739 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10135803D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766695 -0.000055455 -0.000178296 2 6 0.000978258 -0.000460832 -0.000191946 3 6 0.000509502 -0.000681724 -0.000142924 4 6 0.000584504 -0.000496632 0.000110452 5 6 0.000864115 0.002669234 0.001033130 6 6 0.001283086 0.001079306 0.001787446 7 1 -0.000038083 0.000009309 -0.000076749 8 1 -0.000005350 0.000045158 -0.000005383 9 1 0.000009578 0.000053310 -0.000132704 10 1 -0.000561030 -0.001848402 -0.001152445 11 1 -0.000212047 0.000186776 -0.000357486 12 1 -0.000513669 -0.000168123 -0.001597269 13 6 -0.003283551 -0.000996499 0.000922862 14 1 -0.000212714 -0.000057391 -0.000499151 15 1 -0.000228077 0.000092432 0.000035497 16 1 0.001227816 0.000998485 0.000027469 17 6 -0.001430231 0.000355404 0.000029544 18 1 0.000052711 -0.000139903 0.000058283 19 1 0.000438504 -0.000081314 -0.000182122 20 1 -0.000062383 -0.000089055 0.000128155 21 6 -0.000427979 -0.000041862 0.000034707 22 1 0.001025319 -0.000966867 -0.000210956 23 1 0.000404275 0.000642367 0.000161118 24 1 -0.000420805 -0.000259718 0.000216792 25 6 0.000530961 -0.000352874 -0.000092589 26 1 0.000077835 -0.000056402 0.000004841 27 1 -0.000069396 0.000037119 -0.000109627 28 6 0.000241401 0.000265930 -0.000150861 29 1 0.000185394 -0.000190117 0.000009382 30 1 -0.000088916 0.000012579 -0.000152569 31 6 0.000032983 0.000138180 0.000083356 32 1 -0.000011585 -0.000007787 -0.000006651 33 6 0.000174051 0.000209769 -0.000012425 34 6 -0.000100121 0.000216711 0.000259627 35 1 0.000218398 -0.000001180 -0.000074070 36 1 -0.000121954 -0.000206536 -0.000061946 37 1 -0.000001786 -0.000004775 -0.000035451 38 6 0.000124723 0.000098954 0.000001541 39 1 -0.000041878 -0.000100727 -0.000021580 40 7 -0.001748962 -0.000817605 -0.000438734 41 1 0.000544598 0.000874711 0.001136336 42 1 -0.000236277 -0.000240486 0.000369809 43 1 0.000222674 0.000060128 0.000043185 44 1 0.000844273 0.000263488 -0.000611373 45 1 0.000008199 -0.000003278 0.000025874 46 6 0.000131742 0.000053365 -0.000004418 47 1 -0.000009316 0.000022465 -0.000018676 48 1 -0.000042984 -0.000001649 -0.000018097 49 6 -0.000499509 0.000450079 -0.000122049 50 6 -0.006685181 -0.001536110 -0.003720752 51 1 -0.001731276 0.000088947 0.000620350 52 1 0.005647061 -0.006008696 0.002051257 53 1 0.003154966 0.006843862 0.001039586 54 6 -0.000048196 0.000179893 0.000032472 55 1 0.000033825 -0.000003296 0.000123437 56 6 -0.000001164 0.000109292 -0.000100280 57 1 -0.000060588 -0.000118067 -0.000067181 58 1 0.000076678 -0.000017786 0.000174627 59 17 0.000034272 -0.000046104 0.000025627 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843862 RMS 0.001191111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13836 NET REACTION COORDINATE UP TO THIS POINT = 2.71558 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.302264 0.217964 0.337041 2 6 0 -2.160680 0.160048 -0.670648 3 6 0 -2.322995 -1.086407 -0.196818 4 6 0 -3.195261 -2.067835 -0.938686 5 6 0 -4.631917 -2.150557 -0.354883 6 6 0 -5.317741 -0.825422 -0.531223 7 1 0 -2.638635 0.391155 -1.624143 8 1 0 -3.264459 -1.789298 -1.994162 9 1 0 -2.758043 -3.071170 -0.903323 10 1 0 -5.169883 -2.938739 -0.890920 11 1 0 -4.585555 -2.453844 0.692358 12 1 0 -5.586656 -0.584382 -1.562230 13 6 0 -5.701423 1.592051 -0.112510 14 1 0 -6.101235 1.603152 -1.127629 15 1 0 -6.424632 2.055252 0.566904 16 1 0 -4.818178 2.235247 -0.096801 17 6 0 -4.850092 0.127116 1.762787 18 1 0 -3.961582 0.752700 1.899404 19 1 0 -5.613595 0.530460 2.437475 20 1 0 -4.592137 -0.883926 2.080647 21 6 0 -1.694850 -1.612919 1.063191 22 1 0 -0.907835 -2.340049 0.822458 23 1 0 -1.241195 -0.828318 1.675041 24 1 0 -2.421275 -2.146751 1.688559 25 6 0 -1.351844 1.280271 -0.093909 26 1 0 -1.985656 2.172960 -0.004300 27 1 0 -0.997075 1.049349 0.914290 28 6 0 -0.137258 1.628917 -0.979018 29 1 0 0.508868 0.749578 -1.043238 30 1 0 -0.490146 1.824686 -1.999236 31 6 0 1.738346 2.752824 0.260961 32 1 0 2.209923 3.690776 0.554895 33 6 0 0.626467 2.833212 -0.485420 34 6 0 0.056480 4.166709 -0.885851 35 1 0 -0.986126 4.275844 -0.563315 36 1 0 0.624120 4.994404 -0.456874 37 1 0 0.061359 4.281317 -1.975975 38 6 0 2.450032 1.520984 0.732320 39 1 0 1.875790 0.614730 0.516607 40 7 0 -7.994474 -1.724883 0.133030 41 1 0 -8.240470 -2.218800 -0.725789 42 1 0 -7.931114 -2.396250 0.898462 43 1 0 -8.718322 -1.040007 0.345729 44 1 0 -7.030536 -1.230025 -0.000347 45 1 0 2.549961 1.571764 1.823700 46 6 0 3.850325 1.387919 0.101963 47 1 0 3.742484 1.339382 -0.985774 48 1 0 4.419493 2.301495 0.320200 49 6 0 4.630448 0.193482 0.591230 50 6 0 5.053528 0.234811 2.032008 51 1 0 4.195319 0.144131 2.705845 52 1 0 5.772600 -0.548809 2.298684 53 1 0 5.525254 1.205173 2.253344 54 6 0 4.909628 -0.809375 -0.257362 55 1 0 4.583342 -0.714000 -1.290934 56 6 0 5.650753 -2.059436 0.050348 57 1 0 5.124042 -2.937250 -0.326108 58 1 0 5.846648 -2.197663 1.111401 59 17 0 7.268267 -2.092757 -0.774028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683924 0.0702753 0.0626970 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1870.8374655173 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000074 0.000105 0.000011 Rot= 1.000000 0.000014 0.000002 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95773321 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97741490D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001013462 0.000003244 -0.000172665 2 6 0.001017157 -0.000542973 -0.000151100 3 6 0.000989172 -0.000962722 0.000154107 4 6 0.000387953 0.000103798 0.000476395 5 6 0.000220078 0.002016875 -0.001625830 6 6 0.000682957 0.001068230 0.000243831 7 1 0.000012179 0.000057901 0.000026188 8 1 -0.000279387 0.000130123 -0.000416347 9 1 0.000325680 -0.000459759 0.000060016 10 1 -0.000622185 -0.001496232 -0.001000747 11 1 0.000467433 -0.000378308 0.002074773 12 1 -0.000312166 -0.000001622 -0.000611638 13 6 -0.003236466 -0.000830187 0.001006942 14 1 -0.000244197 0.000029164 -0.000377425 15 1 -0.000203941 -0.000109916 -0.000146707 16 1 0.001376425 0.001109841 -0.000076903 17 6 -0.000252298 -0.000381048 0.000454631 18 1 -0.000304010 -0.000431421 -0.000130866 19 1 0.000027119 -0.000144555 0.000162287 20 1 -0.000442349 0.001068239 -0.000249492 21 6 0.002094736 0.000484161 0.001552827 22 1 -0.001086430 0.000924195 0.000146608 23 1 -0.000923923 -0.001995392 -0.001082898 24 1 0.000398684 0.000530094 -0.000440331 25 6 0.000535753 -0.000457542 -0.000078052 26 1 0.000112240 -0.000093223 0.000036395 27 1 -0.000196671 0.000073389 -0.000277394 28 6 0.000520867 0.000014801 -0.000195829 29 1 -0.000107116 0.000055779 0.000033249 30 1 -0.000105200 -0.000021282 -0.000169997 31 6 -0.000004304 0.000026566 0.000058399 32 1 0.000018781 0.000095712 0.000005534 33 6 0.000122104 0.000168834 0.000008510 34 6 -0.000131219 -0.000083078 0.000160362 35 1 0.000103741 -0.000007017 -0.000049631 36 1 0.000073206 0.000152861 0.000059091 37 1 -0.000009078 0.000017565 -0.000069617 38 6 -0.000027039 -0.000109221 0.000004773 39 1 0.000059177 0.000138757 0.000035651 40 7 0.001462422 -0.000259720 -0.000567231 41 1 -0.000197171 0.000247584 0.000770567 42 1 -0.000157145 0.000039656 -0.000192009 43 1 -0.000539687 0.000681481 0.000102602 44 1 -0.000673689 -0.000474479 0.000457620 45 1 0.000002024 -0.000005418 0.000001329 46 6 -0.000030458 0.000035394 0.000018875 47 1 0.000008727 0.000002055 0.000030583 48 1 0.000016207 -0.000025696 0.000001923 49 6 0.000021938 -0.000418770 0.000063732 50 6 0.004720728 0.001352203 0.001687128 51 1 -0.000238821 -0.000258032 0.000158469 52 1 -0.002970732 0.003076304 -0.001198683 53 1 -0.001488894 -0.003617319 -0.000527317 54 6 0.000020683 -0.000100236 -0.000113193 55 1 0.000040458 -0.000005765 -0.000083976 56 6 -0.000024537 -0.000029495 -0.000028863 57 1 -0.000003089 0.000007497 0.000022299 58 1 -0.000030314 0.000011503 -0.000059915 59 17 0.000017350 -0.000023379 0.000018957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720728 RMS 0.000839610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13210 NET REACTION COORDINATE UP TO THIS POINT = 2.84768 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.303711 0.218413 0.336592 2 6 0 -2.157671 0.158500 -0.671346 3 6 0 -2.319706 -1.087963 -0.196524 4 6 0 -3.193511 -2.067991 -0.937725 5 6 0 -4.631975 -2.148702 -0.356124 6 6 0 -5.316914 -0.823295 -0.533083 7 1 0 -2.636677 0.389458 -1.624509 8 1 0 -3.264123 -1.788697 -1.993809 9 1 0 -2.755964 -3.072647 -0.902897 10 1 0 -5.165714 -2.950643 -0.894772 11 1 0 -4.583078 -2.449081 0.695583 12 1 0 -5.592622 -0.586176 -1.567404 13 6 0 -5.709039 1.591952 -0.111390 14 1 0 -6.105219 1.599305 -1.130451 15 1 0 -6.444563 2.048081 0.562788 16 1 0 -4.829373 2.255523 -0.088943 17 6 0 -4.853247 0.126932 1.763182 18 1 0 -3.952980 0.735786 1.896996 19 1 0 -5.609049 0.545017 2.437500 20 1 0 -4.614564 -0.886727 2.084861 21 6 0 -1.692788 -1.613777 1.063987 22 1 0 -0.916434 -2.347190 0.821440 23 1 0 -1.231047 -0.839420 1.671720 24 1 0 -2.422397 -2.137918 1.691453 25 6 0 -1.350043 1.278939 -0.094644 26 1 0 -1.983654 2.170754 -0.004137 27 1 0 -0.996905 1.047583 0.912752 28 6 0 -0.135973 1.628892 -0.979834 29 1 0 0.510889 0.749842 -1.043729 30 1 0 -0.490295 1.823848 -2.000669 31 6 0 1.738396 2.753124 0.261290 32 1 0 2.209516 3.691434 0.555840 33 6 0 0.626820 2.833656 -0.485468 34 6 0 0.056598 4.166944 -0.885475 35 1 0 -0.985579 4.276352 -0.563899 36 1 0 0.623835 4.994595 -0.455858 37 1 0 0.062193 4.281826 -1.975725 38 6 0 2.450181 1.521063 0.732434 39 1 0 1.875816 0.615167 0.516737 40 7 0 -7.994401 -1.724046 0.134235 41 1 0 -8.246230 -2.214943 -0.720771 42 1 0 -7.929042 -2.394241 0.900267 43 1 0 -8.717540 -1.038272 0.349849 44 1 0 -7.031574 -1.231638 -0.002634 45 1 0 2.550294 1.571717 1.823810 46 6 0 3.850347 1.388003 0.101855 47 1 0 3.742643 1.339863 -0.985784 48 1 0 4.419679 2.301149 0.320328 49 6 0 4.630625 0.193710 0.591325 50 6 0 5.054912 0.236371 2.032512 51 1 0 4.194165 0.144064 2.705846 52 1 0 5.761316 -0.548172 2.293442 53 1 0 5.530045 1.194819 2.255836 54 6 0 4.909623 -0.809454 -0.257318 55 1 0 4.583766 -0.713911 -1.290985 56 6 0 5.650652 -2.059604 0.050136 57 1 0 5.123852 -2.937534 -0.326167 58 1 0 5.846634 -2.197871 1.111186 59 17 0 7.268193 -2.092889 -0.774125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683524 0.0702596 0.0626853 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1870.5520403445 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000232 -0.000121 -0.000000 Rot= 1.000000 -0.000004 -0.000002 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95782308 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99519261D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001040401 0.001286360 0.000042399 2 6 0.000713557 -0.000871947 -0.000166502 3 6 0.000697140 0.000190899 -0.000029786 4 6 0.000461739 -0.000327291 -0.000232338 5 6 -0.000748032 -0.002843532 -0.001557847 6 6 -0.000388864 0.000193949 -0.002565755 7 1 0.000103048 -0.000015999 0.000082689 8 1 0.000039416 -0.000056145 0.000077922 9 1 -0.000248479 0.000249943 0.000036362 10 1 0.001272239 0.003301205 0.001931634 11 1 0.000060247 -0.000007434 -0.000190619 12 1 0.000645316 -0.000067576 0.001882317 13 6 -0.000765496 0.002930326 0.000144954 14 1 0.000592691 0.000290801 0.000879371 15 1 0.000704542 -0.000776082 -0.000630581 16 1 -0.003092052 -0.003115988 -0.000164993 17 6 -0.000372118 -0.000292385 0.000254657 18 1 -0.000264661 -0.000304641 -0.000134702 19 1 0.000007766 0.000016575 -0.000093394 20 1 -0.000094090 0.000474576 -0.000068051 21 6 -0.000207543 -0.001354970 -0.000659563 22 1 0.000267031 -0.000538173 -0.000077153 23 1 0.000650509 0.001392575 0.000814584 24 1 -0.000160586 -0.000084719 0.000051934 25 6 0.000606468 -0.000538367 -0.000565559 26 1 -0.000238957 0.000261681 -0.000016354 27 1 0.000245098 -0.000080922 0.000413254 28 6 0.000413128 -0.000018346 -0.000490416 29 1 -0.000161134 0.000179874 -0.000040164 30 1 0.000185179 -0.000039545 0.000351070 31 6 0.000119071 0.000160522 0.000152488 32 1 -0.000034979 -0.000082900 -0.000017609 33 6 0.000064557 -0.000032720 -0.000088521 34 6 0.000232018 0.000021108 -0.000111144 35 1 -0.000302169 -0.000044377 0.000089255 36 1 0.000101029 0.000153233 0.000035721 37 1 -0.000001289 0.000032877 0.000023866 38 6 0.000008398 0.000106248 0.000000161 39 1 -0.000006451 0.000010729 0.000004223 40 7 0.000955410 0.001440589 0.001708447 41 1 -0.000614845 -0.001357082 -0.001522578 42 1 -0.000125076 -0.000218421 -0.000190905 43 1 0.000076137 0.000507423 0.000129285 44 1 -0.000421679 -0.000130794 0.000512642 45 1 -0.000001762 -0.000002222 -0.000015794 46 6 0.000015407 -0.000069523 0.000057322 47 1 -0.000022901 -0.000011748 -0.000055860 48 1 0.000053152 0.000130108 0.000025038 49 6 0.000075630 0.000096651 0.000046725 50 6 -0.002139122 -0.000656970 -0.000354965 51 1 0.000600246 0.000277936 -0.000464633 52 1 0.001092341 -0.001097884 0.000430243 53 1 0.000423488 0.001284179 0.000257183 54 6 0.000000563 0.000087080 0.000127537 55 1 -0.000049853 -0.000007033 -0.000071995 56 6 -0.000009680 -0.000052864 0.000040465 57 1 0.000025983 0.000063199 0.000022176 58 1 -0.000019819 -0.000007245 -0.000054284 59 17 0.000023491 -0.000034802 0.000006140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003301205 RMS 0.000769314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13459 NET REACTION COORDINATE UP TO THIS POINT = 2.98227 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.309176 0.220056 0.336458 2 6 0 -2.154509 0.156397 -0.671881 3 6 0 -2.317361 -1.088922 -0.196758 4 6 0 -3.192088 -2.068947 -0.938422 5 6 0 -4.630351 -2.148937 -0.356725 6 6 0 -5.315124 -0.821761 -0.534430 7 1 0 -2.632309 0.387034 -1.625293 8 1 0 -3.262338 -1.790698 -1.995063 9 1 0 -2.754752 -3.074698 -0.901451 10 1 0 -5.168526 -2.936126 -0.890966 11 1 0 -4.578236 -2.445782 0.697699 12 1 0 -5.589571 -0.582768 -1.564126 13 6 0 -5.717478 1.593007 -0.110283 14 1 0 -6.106328 1.605106 -1.129460 15 1 0 -6.454450 2.039185 0.562158 16 1 0 -4.845238 2.241552 -0.084399 17 6 0 -4.856115 0.127260 1.763024 18 1 0 -3.941888 0.718917 1.890667 19 1 0 -5.603356 0.563369 2.437583 20 1 0 -4.638612 -0.889327 2.088445 21 6 0 -1.691201 -1.615833 1.064027 22 1 0 -0.921394 -2.357706 0.823292 23 1 0 -1.221486 -0.838261 1.667853 24 1 0 -2.424343 -2.129262 1.695474 25 6 0 -1.347904 1.277508 -0.095326 26 1 0 -1.983158 2.168677 -0.004508 27 1 0 -0.993099 1.046572 0.912551 28 6 0 -0.134510 1.629151 -0.980702 29 1 0 0.511996 0.750851 -1.045914 30 1 0 -0.488448 1.824871 -2.000721 31 6 0 1.738744 2.753535 0.261731 32 1 0 2.209437 3.691621 0.557092 33 6 0 0.627552 2.833934 -0.485603 34 6 0 0.056846 4.167342 -0.885293 35 1 0 -0.986612 4.274946 -0.564170 36 1 0 0.623153 4.996381 -0.454924 37 1 0 0.062676 4.283142 -1.975415 38 6 0 2.450365 1.521356 0.732547 39 1 0 1.875770 0.615681 0.516909 40 7 0 -7.993778 -1.722535 0.135632 41 1 0 -8.249906 -2.223140 -0.717677 42 1 0 -7.926751 -2.390366 0.902771 43 1 0 -8.717602 -1.035414 0.350294 44 1 0 -7.036619 -1.231404 0.001915 45 1 0 2.550706 1.571775 1.823924 46 6 0 3.850584 1.388187 0.101968 47 1 0 3.742520 1.339907 -0.985801 48 1 0 4.419837 2.302162 0.320207 49 6 0 4.630994 0.193782 0.591328 50 6 0 5.054204 0.235478 2.032282 51 1 0 4.193115 0.145303 2.703721 52 1 0 5.763904 -0.550466 2.294273 53 1 0 5.529596 1.197163 2.257081 54 6 0 4.909784 -0.809249 -0.257286 55 1 0 4.583865 -0.714059 -1.291233 56 6 0 5.650726 -2.059512 0.050122 57 1 0 5.123846 -2.936943 -0.326424 58 1 0 5.846363 -2.198284 1.110916 59 17 0 7.268330 -2.092803 -0.774087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683403 0.0702436 0.0626728 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1870.4031192461 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000096 -0.000010 0.000111 Rot= 1.000000 0.000014 -0.000008 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95791822 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97368376D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870622 -0.000901459 -0.000486990 2 6 0.000949634 -0.000178158 -0.000250589 3 6 0.000512926 -0.001043313 0.000009978 4 6 0.000666546 -0.000984779 -0.000225234 5 6 0.001552482 0.003259852 0.002313219 6 6 0.000772166 0.000900356 0.001128873 7 1 -0.000066014 0.000040055 -0.000119896 8 1 0.000139170 -0.000092008 0.000237428 9 1 -0.000463924 0.000805942 -0.000140909 10 1 -0.001024128 -0.002291288 -0.001022576 11 1 -0.000336235 0.000001662 -0.001422364 12 1 -0.000099589 0.000061931 -0.000834620 13 6 -0.004938223 -0.004072693 -0.000041977 14 1 -0.000383307 -0.000155742 -0.000541385 15 1 -0.000843245 0.000936848 0.000725634 16 1 0.004053067 0.003524222 0.000446316 17 6 -0.000992225 0.001094273 0.000329808 18 1 -0.001046569 -0.000792006 -0.000120745 19 1 0.000773752 -0.000256373 -0.000533633 20 1 0.000221592 0.000108908 0.000083801 21 6 0.000834643 0.000530220 0.000204054 22 1 -0.000029308 -0.000085547 0.000026754 23 1 -0.000180675 -0.000533429 -0.000366868 24 1 -0.000260186 -0.000248958 0.000285614 25 6 0.000730824 -0.000346735 -0.000071270 26 1 -0.000035683 0.000045454 0.000012669 27 1 -0.000029967 0.000046815 -0.000104026 28 6 0.000239888 0.000243999 -0.000172805 29 1 0.000193615 -0.000175215 -0.000004668 30 1 -0.000058227 0.000040319 -0.000073169 31 6 0.000067234 0.000095304 0.000120629 32 1 -0.000001053 0.000011354 -0.000005897 33 6 0.000164556 0.000169889 -0.000067472 34 6 -0.000072436 0.000342506 0.000253502 35 1 0.000254485 -0.000014306 -0.000058917 36 1 -0.000195217 -0.000337016 -0.000116402 37 1 0.000012549 -0.000011004 -0.000001433 38 6 0.000091422 0.000091270 0.000075266 39 1 -0.000016102 -0.000037088 -0.000021698 40 7 -0.002891697 -0.000896641 -0.000375685 41 1 0.000674089 0.001078184 0.001108930 42 1 -0.000257037 -0.000377844 0.000620926 43 1 0.000568075 -0.000331621 -0.000110471 44 1 0.001602791 0.000714042 -0.000658820 45 1 -0.000022553 0.000012896 -0.000013290 46 6 0.000122499 0.000204879 0.000002005 47 1 0.000019202 -0.000008988 0.000050139 48 1 -0.000100267 -0.000223453 -0.000036725 49 6 -0.000017200 0.000201871 -0.000104735 50 6 0.000643985 0.000005359 0.000326524 51 1 0.000205008 -0.000057639 0.000048276 52 1 -0.000534253 0.000541797 -0.000006170 53 1 -0.000327790 -0.000564769 -0.000215020 54 6 0.000029006 -0.000062957 -0.000163731 55 1 0.000004403 0.000020853 0.000096252 56 6 0.000001808 0.000086707 -0.000087045 57 1 -0.000046570 -0.000096640 -0.000054294 58 1 0.000029098 -0.000003261 0.000099996 59 17 0.000009789 -0.000036835 0.000024935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004938223 RMS 0.000880511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13561 NET REACTION COORDINATE UP TO THIS POINT = 3.11788 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.310225 0.219961 0.336247 2 6 0 -2.151609 0.154056 -0.672654 3 6 0 -2.314968 -1.091670 -0.197445 4 6 0 -3.190929 -2.069056 -0.939040 5 6 0 -4.628734 -2.144612 -0.356510 6 6 0 -5.315184 -0.819804 -0.534777 7 1 0 -2.628833 0.384968 -1.625968 8 1 0 -3.258605 -1.789964 -1.994567 9 1 0 -2.763362 -3.072920 -0.904948 10 1 0 -5.168900 -2.938351 -0.889124 11 1 0 -4.578141 -2.445596 0.693484 12 1 0 -5.586431 -0.580219 -1.564447 13 6 0 -5.724931 1.590505 -0.109105 14 1 0 -6.108160 1.604647 -1.129851 15 1 0 -6.473821 2.031294 0.559798 16 1 0 -4.853434 2.263259 -0.071696 17 6 0 -4.859801 0.127139 1.762618 18 1 0 -3.935766 0.699038 1.888203 19 1 0 -5.596584 0.579169 2.435026 20 1 0 -4.656905 -0.892938 2.093474 21 6 0 -1.689704 -1.616843 1.064514 22 1 0 -0.927666 -2.367345 0.826513 23 1 0 -1.212040 -0.839178 1.662604 24 1 0 -2.425279 -2.122167 1.701783 25 6 0 -1.345664 1.276469 -0.096114 26 1 0 -1.984378 2.167494 -0.006609 27 1 0 -0.988909 1.047423 0.912557 28 6 0 -0.132997 1.629710 -0.981782 29 1 0 0.515038 0.751882 -1.048277 30 1 0 -0.486802 1.826744 -2.001062 31 6 0 1.739097 2.753984 0.262044 32 1 0 2.209514 3.691825 0.558112 33 6 0 0.628273 2.834380 -0.485930 34 6 0 0.057020 4.167737 -0.885067 35 1 0 -0.986183 4.274445 -0.563680 36 1 0 0.623039 4.994926 -0.454106 37 1 0 0.063295 4.284656 -1.974993 38 6 0 2.450642 1.521707 0.732611 39 1 0 1.876060 0.616082 0.516599 40 7 0 -7.995615 -1.722710 0.137091 41 1 0 -8.251325 -2.224095 -0.714208 42 1 0 -7.931245 -2.384629 0.909268 43 1 0 -8.712154 -1.030925 0.347057 44 1 0 -7.029253 -1.228819 -0.001457 45 1 0 2.550552 1.572040 1.823948 46 6 0 3.850847 1.388351 0.102118 47 1 0 3.743025 1.340109 -0.985592 48 1 0 4.420358 2.301129 0.320571 49 6 0 4.630964 0.193814 0.591182 50 6 0 5.054224 0.235380 2.032334 51 1 0 4.195175 0.151557 2.703968 52 1 0 5.759208 -0.551768 2.297603 53 1 0 5.532166 1.195087 2.255243 54 6 0 4.909869 -0.809226 -0.257489 55 1 0 4.583588 -0.713744 -1.291187 56 6 0 5.650750 -2.059484 0.050020 57 1 0 5.123983 -2.937268 -0.326757 58 1 0 5.846477 -2.198147 1.111034 59 17 0 7.268468 -2.092858 -0.773959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683496 0.0702260 0.0626601 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1870.2444371458 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000077 0.000100 0.000056 Rot= 1.000000 -0.000000 -0.000001 0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95800748 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99457751D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038434 0.001167398 0.000499289 2 6 0.001229492 -0.000357237 0.000222614 3 6 0.001000934 -0.000271323 0.000251894 4 6 -0.001106460 0.001727538 -0.000138591 5 6 -0.000322146 -0.000019018 -0.001001239 6 6 0.000793003 -0.000494899 0.000343694 7 1 -0.000141012 0.000042420 -0.000289455 8 1 -0.000188508 0.000181887 -0.000389817 9 1 0.001415668 -0.002340887 0.000288644 10 1 0.000310987 0.000235502 -0.000088179 11 1 0.000019658 0.000109209 0.000786538 12 1 -0.000258469 0.000142734 -0.001209909 13 6 -0.000070074 0.003346079 0.001804469 14 1 -0.000114072 -0.000211769 -0.000964377 15 1 0.000664149 -0.000302953 -0.000421081 16 1 -0.002874089 -0.002785111 0.000063049 17 6 -0.000605754 -0.001646599 0.000576294 18 1 0.000260611 0.000391498 -0.000196268 19 1 -0.000103142 0.000044796 0.000076439 20 1 -0.000359558 0.001184592 -0.000319428 21 6 0.000318633 0.000156272 0.000710563 22 1 0.000160200 -0.000008411 -0.000068225 23 1 -0.000277943 -0.000798582 -0.000479702 24 1 0.000106129 0.000247687 -0.000138592 25 6 0.000171733 0.000115791 0.000274145 26 1 0.000722474 -0.000794844 0.000051550 27 1 -0.000425880 0.000131178 -0.000658215 28 6 0.000543803 -0.000085790 -0.000037894 29 1 -0.000113796 0.000079147 0.000036681 30 1 -0.000205794 0.000007326 -0.000361553 31 6 -0.000004524 0.000049907 0.000029044 32 1 0.000024746 0.000103010 0.000010114 33 6 0.000222007 0.000220631 0.000002832 34 6 -0.000210825 -0.000312981 0.000036914 35 1 0.000107269 0.000035772 -0.000052652 36 1 0.000178603 0.000398739 0.000203911 37 1 -0.000022369 -0.000041920 -0.000041004 38 6 0.000047254 0.000052582 0.000017184 39 1 -0.000016171 -0.000022064 -0.000001076 40 7 0.003129868 0.000935007 -0.000781201 41 1 0.000196310 0.000280651 0.000479711 42 1 -0.000177293 -0.000605187 0.000416997 43 1 -0.001449258 0.001097619 0.000316140 44 1 -0.001607617 -0.001396610 0.000099905 45 1 0.000011037 -0.000009706 0.000031361 46 6 -0.000056598 -0.000170927 -0.000031213 47 1 -0.000006810 0.000013252 0.000000030 48 1 0.000115848 0.000247436 0.000042964 49 6 0.000036144 -0.000128590 0.000100711 50 6 0.000680493 0.000444293 -0.000520287 51 1 -0.000997422 -0.000241644 0.000645869 52 1 0.000153459 -0.000129749 -0.000028498 53 1 0.000138922 0.000007267 -0.000139616 54 6 -0.000026690 0.000014686 -0.000032538 55 1 0.000029098 -0.000010941 0.000010703 56 6 -0.000041241 -0.000086435 -0.000045900 57 1 0.000030184 0.000076511 0.000037753 58 1 -0.000021268 0.000012461 -0.000046370 59 17 0.000024500 -0.000026700 0.000014876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003346079 RMS 0.000701064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13448 NET REACTION COORDINATE UP TO THIS POINT = 3.25235 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.314676 0.221751 0.336897 2 6 0 -2.148586 0.153581 -0.673381 3 6 0 -2.312439 -1.091795 -0.197128 4 6 0 -3.190374 -2.069987 -0.939202 5 6 0 -4.628242 -2.144792 -0.357643 6 6 0 -5.312407 -0.819403 -0.536266 7 1 0 -2.626338 0.381662 -1.629024 8 1 0 -3.258545 -1.791646 -1.995991 9 1 0 -2.750755 -3.079978 -0.900115 10 1 0 -5.166463 -2.939237 -0.892327 11 1 0 -4.580581 -2.444404 0.692702 12 1 0 -5.587139 -0.582560 -1.569329 13 6 0 -5.732818 1.592511 -0.107408 14 1 0 -6.104274 1.597901 -1.138593 15 1 0 -6.490722 2.029487 0.553338 16 1 0 -4.868530 2.257045 -0.056434 17 6 0 -4.862799 0.126485 1.763074 18 1 0 -3.927499 0.684280 1.884493 19 1 0 -5.592957 0.594795 2.432933 20 1 0 -4.680864 -0.894527 2.095813 21 6 0 -1.688850 -1.618127 1.064641 22 1 0 -0.933319 -2.376609 0.826428 23 1 0 -1.200043 -0.847381 1.656798 24 1 0 -2.426776 -2.113470 1.707563 25 6 0 -1.343765 1.275075 -0.096932 26 1 0 -1.975481 2.163574 -0.003462 27 1 0 -0.990294 1.042893 0.908668 28 6 0 -0.131615 1.629466 -0.982769 29 1 0 0.517777 0.752353 -1.049981 30 1 0 -0.487630 1.826138 -2.002807 31 6 0 1.739163 2.754304 0.262332 32 1 0 2.208898 3.692744 0.559256 33 6 0 0.628709 2.834815 -0.486038 34 6 0 0.057122 4.167796 -0.884640 35 1 0 -0.985475 4.275057 -0.564485 36 1 0 0.622202 4.996507 -0.452438 37 1 0 0.064210 4.284930 -1.974652 38 6 0 2.450764 1.521859 0.732704 39 1 0 1.876237 0.615862 0.516531 40 7 0 -7.993892 -1.720237 0.138811 41 1 0 -8.252083 -2.220842 -0.710089 42 1 0 -7.929197 -2.381678 0.913065 43 1 0 -8.714254 -1.026693 0.349051 44 1 0 -7.033735 -1.236535 -0.005117 45 1 0 2.550695 1.572124 1.824105 46 6 0 3.850993 1.388359 0.102223 47 1 0 3.743261 1.340358 -0.985446 48 1 0 4.420504 2.301972 0.320757 49 6 0 4.630733 0.193742 0.591331 50 6 0 5.054522 0.235968 2.032478 51 1 0 4.194222 0.151260 2.706635 52 1 0 5.758654 -0.552356 2.298675 53 1 0 5.535330 1.194573 2.252405 54 6 0 4.909863 -0.809188 -0.257545 55 1 0 4.584182 -0.713335 -1.291144 56 6 0 5.650694 -2.059513 0.049780 57 1 0 5.123916 -2.937053 -0.327095 58 1 0 5.846324 -2.198041 1.110853 59 17 0 7.268502 -2.092820 -0.774017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682977 0.0702123 0.0626499 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1869.9388373639 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000071 -0.000207 -0.000031 Rot= 1.000000 0.000011 0.000004 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95804990 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10025295D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946856 -0.001507539 -0.001013025 2 6 0.000133146 -0.000797438 -0.001051681 3 6 0.000061831 -0.000393943 -0.000425276 4 6 0.002748072 -0.003122356 0.000478708 5 6 0.000206801 -0.000376187 -0.001001913 6 6 -0.000444576 0.002232852 -0.000434954 7 1 0.000365756 0.000025276 0.000703876 8 1 0.000109116 -0.000224344 0.000299539 9 1 -0.002054235 0.003450706 -0.000390417 10 1 0.000196592 0.000615398 0.000205902 11 1 0.000229785 -0.000127069 0.000871556 12 1 0.000397762 0.000009115 0.000951442 13 6 -0.005038073 -0.002210308 -0.001984714 14 1 0.001004273 0.000833190 0.002663204 15 1 0.000389364 -0.000484577 -0.000507526 16 1 0.001849449 0.001755605 -0.000321285 17 6 -0.001105986 0.000820697 0.000154743 18 1 -0.000691359 -0.000395440 -0.000164159 19 1 0.000483058 -0.000233833 -0.000015817 20 1 0.000271772 -0.000124310 0.000305580 21 6 0.000231130 -0.001806887 -0.000179171 22 1 -0.000507757 0.000177627 -0.000000977 23 1 0.000431986 0.001024900 0.000633257 24 1 0.000236908 0.000239571 -0.000375670 25 6 0.001951620 -0.001795197 -0.001259769 26 1 -0.001755419 0.001937321 0.000017205 27 1 0.000723808 -0.000286360 0.001238524 28 6 0.000557409 -0.000064933 -0.000600393 29 1 -0.000252337 0.000231794 -0.000010534 30 1 0.000189564 -0.000047489 0.000424956 31 6 0.000168046 0.000268011 0.000164372 32 1 -0.000060348 -0.000190272 -0.000043041 33 6 0.000123489 -0.000063773 -0.000087733 34 6 0.000536964 0.000448588 0.000006009 35 1 -0.000467659 -0.000056682 0.000114906 36 1 -0.000078410 -0.000231653 -0.000130741 37 1 -0.000000098 0.000006434 0.000029731 38 6 -0.000024248 -0.000045030 -0.000006289 39 1 0.000054530 0.000169166 0.000043444 40 7 -0.002203857 0.000768503 0.001707867 41 1 -0.000374941 -0.000874063 -0.000699624 42 1 -0.000266312 -0.000017352 -0.000427449 43 1 0.001378584 -0.000706657 -0.000235649 44 1 0.001167933 0.001145409 0.000341648 45 1 0.000007497 -0.000021792 -0.000018717 46 6 0.000071553 0.000271825 0.000080505 47 1 -0.000015940 -0.000003526 -0.000037874 48 1 -0.000063829 -0.000154094 -0.000025447 49 6 0.000106268 -0.000235613 0.000138169 50 6 -0.000277440 -0.000383733 0.000317304 51 1 0.000317362 0.000234853 -0.000404267 52 1 0.000000069 0.000077229 -0.000224645 53 1 -0.000031458 0.000188078 0.000161637 54 6 0.000018321 0.000077294 0.000168414 55 1 -0.000041209 0.000003183 -0.000139515 56 6 -0.000003819 0.000020018 0.000037638 57 1 -0.000006634 -0.000015406 0.000009033 58 1 -0.000023438 -0.000009521 -0.000063442 59 17 0.000016419 -0.000025266 0.000012543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005038073 RMS 0.000903746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13631 NET REACTION COORDINATE UP TO THIS POINT = 3.38867 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318226 0.220725 0.335729 2 6 0 -2.145190 0.150302 -0.674197 3 6 0 -2.309963 -1.094295 -0.197620 4 6 0 -3.187644 -2.070766 -0.938515 5 6 0 -4.626999 -2.143022 -0.358039 6 6 0 -5.312676 -0.816576 -0.537763 7 1 0 -2.621179 0.381424 -1.627280 8 1 0 -3.256004 -1.792048 -1.995033 9 1 0 -2.761525 -3.075984 -0.903633 10 1 0 -5.164883 -2.936300 -0.893052 11 1 0 -4.577518 -2.438779 0.696158 12 1 0 -5.585977 -0.579905 -1.569969 13 6 0 -5.740916 1.590165 -0.107154 14 1 0 -6.104415 1.608943 -1.132587 15 1 0 -6.499338 2.019757 0.552493 16 1 0 -4.878422 2.264738 -0.051084 17 6 0 -4.866835 0.127088 1.763164 18 1 0 -3.921152 0.669640 1.878232 19 1 0 -5.586389 0.610236 2.433926 20 1 0 -4.700931 -0.895721 2.101943 21 6 0 -1.687084 -1.620409 1.064972 22 1 0 -0.941033 -2.386963 0.827730 23 1 0 -1.190055 -0.846910 1.652293 24 1 0 -2.428762 -2.102700 1.710522 25 6 0 -1.340603 1.273549 -0.097455 26 1 0 -1.985083 2.163760 -0.006162 27 1 0 -0.983013 1.043943 0.910820 28 6 0 -0.129804 1.630372 -0.983743 29 1 0 0.517572 0.753751 -1.051758 30 1 0 -0.486100 1.827296 -2.003145 31 6 0 1.739662 2.754867 0.262879 32 1 0 2.209038 3.692535 0.560779 33 6 0 0.629855 2.835330 -0.486294 34 6 0 0.057372 4.168606 -0.884336 35 1 0 -0.987620 4.273097 -0.565454 36 1 0 0.620922 4.997558 -0.450592 37 1 0 0.065462 4.286097 -1.974206 38 6 0 2.450969 1.522203 0.732868 39 1 0 1.876041 0.617214 0.516667 40 7 0 -7.995160 -1.718738 0.140743 41 1 0 -8.252241 -2.224605 -0.707937 42 1 0 -7.932901 -2.378787 0.915259 43 1 0 -8.710620 -1.022382 0.348658 44 1 0 -7.031041 -1.233878 -0.001401 45 1 0 2.551108 1.571952 1.824211 46 6 0 3.851095 1.388744 0.102232 47 1 0 3.743134 1.340655 -0.985507 48 1 0 4.420671 2.302181 0.320677 49 6 0 4.631161 0.193863 0.591550 50 6 0 5.054867 0.235914 2.032530 51 1 0 4.192775 0.150253 2.705410 52 1 0 5.758993 -0.552969 2.295581 53 1 0 5.535831 1.194594 2.253472 54 6 0 4.909958 -0.808971 -0.257359 55 1 0 4.584324 -0.713263 -1.291268 56 6 0 5.650591 -2.059416 0.049618 57 1 0 5.123737 -2.936466 -0.327620 58 1 0 5.845615 -2.198669 1.110343 59 17 0 7.268478 -2.092814 -0.774069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682885 0.0701935 0.0626354 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1869.7689769987 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000128 0.000171 0.000078 Rot= 1.000000 -0.000005 -0.000008 0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95817787 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10264738D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001186890 0.000965106 0.000587682 2 6 0.001563776 -0.000074939 0.000544001 3 6 0.000788419 -0.000582869 0.000085544 4 6 -0.001306726 0.001649570 -0.000600201 5 6 0.000307332 0.000789546 0.000595742 6 6 0.000518379 -0.001104936 -0.001095316 7 1 -0.000385191 0.000031281 -0.000693510 8 1 0.000047624 0.000020236 0.000127434 9 1 0.001146015 -0.001926246 0.000256303 10 1 -0.000036398 0.000083232 0.000319645 11 1 -0.000149144 -0.000018914 -0.000974844 12 1 0.000176593 0.000116970 0.000266960 13 6 0.000503365 0.000504891 0.001878799 14 1 -0.000949143 -0.000336577 -0.002239483 15 1 -0.001102629 0.000430600 0.000782980 16 1 -0.000281129 -0.000507204 0.000122840 17 6 -0.000646134 0.000291620 0.000104621 18 1 -0.000991161 -0.000587212 -0.000137582 19 1 0.000390096 -0.000180262 -0.000380572 20 1 0.000290474 0.000395479 0.000059939 21 6 0.000878137 0.000818075 0.000048480 22 1 0.000046164 -0.000133684 0.000086399 23 1 -0.000275986 -0.000701368 -0.000394606 24 1 -0.000331663 -0.000362321 0.000436329 25 6 -0.001062005 0.001307376 0.000500846 26 1 0.001942967 -0.002041741 -0.000050049 27 1 -0.000424384 0.000232137 -0.000656615 28 6 -0.000364238 0.000552570 -0.000444917 29 1 0.000521269 -0.000490764 -0.000028828 30 1 0.000072711 0.000045350 0.000156620 31 6 0.000102285 0.000004907 0.000125778 32 1 0.000050789 0.000152382 0.000032250 33 6 0.000067247 0.000333104 -0.000079387 34 6 -0.000345570 0.000136670 0.000329065 35 1 0.000573317 -0.000045840 -0.000134012 36 1 -0.000157326 -0.000238205 -0.000126762 37 1 0.000021518 0.000071339 -0.000021652 38 6 0.000161178 0.000227259 0.000050580 39 1 -0.000093447 -0.000201718 -0.000056973 40 7 0.000451867 -0.000059819 -0.000425150 41 1 -0.000033689 0.000576595 0.000625841 42 1 -0.000220154 -0.000257246 0.000347915 43 1 -0.000181638 0.000035657 -0.000120766 44 1 -0.000162843 0.000065631 0.000151706 45 1 0.000000658 0.000012982 0.000024469 46 6 0.000135727 0.000007842 0.000070156 47 1 0.000009429 -0.000006979 0.000023642 48 1 -0.000037216 -0.000085289 -0.000012512 49 6 -0.000098148 0.000196686 -0.000091175 50 6 -0.000707813 -0.000228775 0.000292364 51 1 0.000847813 0.000229714 -0.000498532 52 1 0.000081735 -0.000020888 0.000140823 53 1 -0.000171669 -0.000028270 0.000122332 54 6 0.000014103 0.000011814 -0.000101372 55 1 -0.000018814 0.000023909 0.000045959 56 6 0.000007254 0.000092111 -0.000127600 57 1 -0.000074801 -0.000141325 -0.000063309 58 1 0.000069413 -0.000026139 0.000172671 59 17 0.000008297 -0.000023113 0.000039014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239483 RMS 0.000565729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13298 NET REACTION COORDINATE UP TO THIS POINT = 3.52165 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.322624 0.221985 0.336337 2 6 0 -2.141967 0.149567 -0.674749 3 6 0 -2.307215 -1.095625 -0.198075 4 6 0 -3.187539 -2.070760 -0.939405 5 6 0 -4.625794 -2.141062 -0.358306 6 6 0 -5.310846 -0.816206 -0.538664 7 1 0 -2.619287 0.378725 -1.629871 8 1 0 -3.253294 -1.791607 -1.994910 9 1 0 -2.757868 -3.079357 -0.902955 10 1 0 -5.165808 -2.932183 -0.891133 11 1 0 -4.576919 -2.437789 0.693866 12 1 0 -5.581390 -0.576768 -1.568865 13 6 0 -5.748149 1.591365 -0.104853 14 1 0 -6.109743 1.607848 -1.135663 15 1 0 -6.520820 2.011406 0.552166 16 1 0 -4.890661 2.270188 -0.042631 17 6 0 -4.872087 0.126777 1.762836 18 1 0 -3.918799 0.650147 1.876312 19 1 0 -5.581282 0.624036 2.432486 20 1 0 -4.719833 -0.897796 2.107444 21 6 0 -1.685575 -1.621557 1.065067 22 1 0 -0.950312 -2.398916 0.829923 23 1 0 -1.177340 -0.852234 1.646001 24 1 0 -2.429979 -2.093434 1.718199 25 6 0 -1.338570 1.271701 -0.098427 26 1 0 -1.969206 2.158445 -0.003614 27 1 0 -0.980955 1.040771 0.908124 28 6 0 -0.128547 1.629734 -0.985556 29 1 0 0.525101 0.753801 -1.055649 30 1 0 -0.484168 1.829611 -2.003017 31 6 0 1.739859 2.755577 0.263120 32 1 0 2.208591 3.693826 0.561888 33 6 0 0.629891 2.835798 -0.486637 34 6 0 0.057698 4.168687 -0.884132 35 1 0 -0.984655 4.274542 -0.564627 36 1 0 0.621820 4.993852 -0.450112 37 1 0 0.066698 4.288070 -1.973664 38 6 0 2.451510 1.522736 0.733034 39 1 0 1.876635 0.616593 0.516952 40 7 0 -7.994186 -1.718688 0.141762 41 1 0 -8.256758 -2.225728 -0.702546 42 1 0 -7.937467 -2.372869 0.921297 43 1 0 -8.705762 -1.017234 0.344210 44 1 0 -7.028991 -1.232792 0.000862 45 1 0 2.551771 1.572685 1.824502 46 6 0 3.851637 1.388859 0.102500 47 1 0 3.743771 1.341028 -0.985192 48 1 0 4.421624 2.301067 0.321113 49 6 0 4.631373 0.193829 0.591261 50 6 0 5.054330 0.235541 2.032257 51 1 0 4.194062 0.158006 2.702571 52 1 0 5.756535 -0.554421 2.297987 53 1 0 5.536130 1.193964 2.254256 54 6 0 4.909871 -0.808890 -0.257713 55 1 0 4.583437 -0.712939 -1.291440 56 6 0 5.650700 -2.059428 0.049641 57 1 0 5.123954 -2.937937 -0.327223 58 1 0 5.846663 -2.198214 1.110887 59 17 0 7.268752 -2.092756 -0.773856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682761 0.0701753 0.0626218 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1869.5894874658 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000020 -0.000039 0.000104 Rot= 1.000000 0.000008 -0.000003 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95822995 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10348661D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706752 -0.000593316 -0.000524599 2 6 0.000098715 -0.000914402 -0.000648405 3 6 0.000406635 0.000052155 -0.000084758 4 6 0.000909096 -0.000787727 0.000454660 5 6 0.000564629 0.000827003 0.000141417 6 6 0.000261900 0.001320924 0.000957699 7 1 0.000220537 -0.000042976 0.000423143 8 1 -0.000137770 0.000034616 -0.000482637 9 1 -0.000328433 0.000604261 -0.000005384 10 1 -0.000329393 -0.000748650 -0.000377865 11 1 0.000019055 -0.000064776 0.000166050 12 1 -0.000178253 0.000081790 -0.001013431 13 6 -0.003488444 0.000233141 0.000561319 14 1 0.000276381 -0.000112480 0.000369976 15 1 0.001403630 -0.000239212 -0.000867589 16 1 -0.000179263 -0.000027231 0.000298058 17 6 -0.001286823 -0.001655798 0.000814727 18 1 0.000624264 0.000655323 -0.000188060 19 1 -0.000094757 0.000002337 0.000031690 20 1 -0.000170416 0.001046825 -0.000400704 21 6 -0.000146382 -0.000434128 0.000382370 22 1 0.000192089 -0.000117817 -0.000047816 23 1 0.000043568 -0.000071793 -0.000040512 24 1 0.000215401 0.000240552 -0.000294762 25 6 0.003499080 -0.002758653 -0.000269237 26 1 -0.002640228 0.002817195 0.000151393 27 1 0.000168249 -0.000182127 0.000071625 28 6 0.001996135 -0.000769423 0.000422603 29 1 -0.001086626 0.001040288 0.000040163 30 1 -0.000338205 -0.000048631 -0.000692852 31 6 -0.000139967 0.000098332 -0.000008101 32 1 -0.000044260 -0.000131107 -0.000052959 33 6 0.000460431 -0.000346800 0.000130180 34 6 0.000238609 -0.000756414 -0.000447274 35 1 -0.000814089 0.000018170 0.000151816 36 1 0.000636940 0.001132582 0.000471608 37 1 -0.000071440 -0.000019269 -0.000105763 38 6 -0.000113445 -0.000130859 0.000032874 39 1 0.000142769 0.000334079 0.000061867 40 7 0.000565440 0.001690162 0.000828800 41 1 0.000293005 -0.000275418 -0.000580491 42 1 -0.000076882 -0.000517786 0.000374373 43 1 -0.000554321 0.000190858 0.000182748 44 1 -0.000336331 -0.000731582 -0.000311146 45 1 -0.000037232 0.000002552 -0.000064824 46 6 -0.000093277 -0.000242682 -0.000084196 47 1 -0.000010138 0.000004504 -0.000023474 48 1 0.000165431 0.000361773 0.000068247 49 6 -0.000071982 0.000121202 0.000037251 50 6 0.001073298 0.000575725 -0.000607876 51 1 -0.001029958 -0.000459679 0.000864308 52 1 -0.000122500 0.000059102 0.000100941 53 1 0.000108674 -0.000199203 -0.000245886 54 6 0.000043197 -0.000209337 -0.000122088 55 1 0.000061944 -0.000041687 0.000089952 56 6 -0.000158141 -0.000361803 -0.000015130 57 1 0.000196531 0.000428307 0.000156347 58 1 -0.000095706 0.000038568 -0.000230992 59 17 -0.000004223 -0.000019563 0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499080 RMS 0.000719363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13701 NET REACTION COORDINATE UP TO THIS POINT = 3.65866 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.326914 0.221942 0.336883 2 6 0 -2.137747 0.146044 -0.675924 3 6 0 -2.305274 -1.096924 -0.198467 4 6 0 -3.185951 -2.071365 -0.939573 5 6 0 -4.624388 -2.139623 -0.358723 6 6 0 -5.309939 -0.814215 -0.540019 7 1 0 -2.614315 0.376168 -1.630152 8 1 0 -3.252889 -1.794015 -1.997071 9 1 0 -2.757284 -3.080386 -0.901069 10 1 0 -5.164996 -2.936211 -0.889943 11 1 0 -4.575324 -2.436620 0.693183 12 1 0 -5.579690 -0.575992 -1.572135 13 6 0 -5.757691 1.590833 -0.103999 14 1 0 -6.111152 1.602923 -1.140177 15 1 0 -6.531784 2.010080 0.546367 16 1 0 -4.903632 2.272588 -0.031511 17 6 0 -4.876239 0.125630 1.763628 18 1 0 -3.915040 0.640027 1.872083 19 1 0 -5.580029 0.633086 2.431615 20 1 0 -4.736953 -0.898441 2.107997 21 6 0 -1.684586 -1.623350 1.065126 22 1 0 -0.955502 -2.408607 0.831685 23 1 0 -1.166545 -0.856079 1.640362 24 1 0 -2.430763 -2.085210 1.723288 25 6 0 -1.333857 1.270404 -0.098860 26 1 0 -1.984126 2.159709 -0.005406 27 1 0 -0.975544 1.039245 0.907316 28 6 0 -0.125292 1.631652 -0.986284 29 1 0 0.520698 0.756894 -1.058395 30 1 0 -0.484174 1.830189 -2.005305 31 6 0 1.740671 2.755532 0.263882 32 1 0 2.208885 3.693322 0.563638 33 6 0 0.632514 2.835972 -0.486850 34 6 0 0.057845 4.169023 -0.883973 35 1 0 -0.989462 4.269421 -0.566141 36 1 0 0.619266 5.004025 -0.449073 37 1 0 0.065167 4.288925 -1.973964 38 6 0 2.451508 1.522824 0.733091 39 1 0 1.876283 0.618857 0.516114 40 7 0 -7.994975 -1.715716 0.144093 41 1 0 -8.253383 -2.226795 -0.701215 42 1 0 -7.940846 -2.368205 0.926478 43 1 0 -8.706113 -1.011583 0.341930 44 1 0 -7.029590 -1.237522 -0.000569 45 1 0 2.551158 1.572227 1.824381 46 6 0 3.851720 1.388933 0.102529 47 1 0 3.743830 1.341229 -0.985185 48 1 0 4.421425 2.303049 0.321197 49 6 0 4.631006 0.193975 0.591373 50 6 0 5.054574 0.236312 2.032408 51 1 0 4.193682 0.158145 2.705569 52 1 0 5.754990 -0.554572 2.300534 53 1 0 5.538893 1.193270 2.251861 54 6 0 4.910319 -0.809025 -0.257653 55 1 0 4.584480 -0.712902 -1.291285 56 6 0 5.650677 -2.059547 0.049303 57 1 0 5.123522 -2.935089 -0.328193 58 1 0 5.845549 -2.198844 1.110079 59 17 0 7.268701 -2.092707 -0.773967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682292 0.0701533 0.0626054 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1869.2182142203 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000241 0.000002 -0.000043 Rot= 1.000000 0.000012 0.000004 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95828067 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10527357D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001142916 -0.000047954 -0.000528919 2 6 0.001453737 0.001052009 -0.000295679 3 6 0.000497183 -0.001335727 0.000357854 4 6 0.000399474 -0.000863230 -0.000393674 5 6 -0.000317037 -0.000659962 -0.000745906 6 6 0.000220274 0.000527913 0.000144631 7 1 0.000003301 0.000043978 -0.000101615 8 1 0.000140184 -0.000119890 0.000492312 9 1 -0.000363761 0.000643698 -0.000107525 10 1 0.000529309 0.001089932 0.000380325 11 1 0.000033908 0.000136987 0.000400543 12 1 -0.000001076 0.000049345 -0.000093502 13 6 -0.001834750 -0.001035092 -0.001727545 14 1 0.000747006 0.000462578 0.001954229 15 1 -0.000476989 -0.000068198 0.000295343 16 1 0.000111262 0.000073967 -0.000345035 17 6 -0.000804679 0.000520612 -0.000052323 18 1 -0.000582087 -0.000124427 -0.000043764 19 1 0.000180295 -0.000101451 0.000051597 20 1 0.000280750 -0.000261407 0.000305634 21 6 0.000534237 -0.000738156 0.000290210 22 1 -0.000403607 0.000338864 -0.000003229 23 1 -0.000119315 -0.000090667 -0.000027620 24 1 0.000204910 0.000218038 -0.000291792 25 6 -0.002713180 0.002357639 -0.000389790 26 1 0.003156157 -0.003297103 -0.000111297 27 1 -0.000128404 0.000209656 0.000165194 28 6 -0.001791316 0.001268403 -0.000987978 29 1 0.001495720 -0.001497769 -0.000006478 30 1 0.000206059 0.000058191 0.000625650 31 6 0.000502852 0.000345482 0.000289588 32 1 0.000020638 0.000074747 0.000027563 33 6 -0.000148798 0.001045598 -0.000371716 34 6 -0.000146269 0.002044719 0.001176591 35 1 0.001509071 -0.000016065 -0.000289034 36 1 -0.001385798 -0.002402130 -0.000916279 37 1 0.000131209 -0.000123706 0.000181189 38 6 0.000372177 0.000337639 0.000095340 39 1 -0.000244761 -0.000525848 -0.000096625 40 7 -0.000334899 -0.000276796 -0.000200795 41 1 0.000026483 0.000407054 0.000815619 42 1 -0.000177310 0.000040695 -0.000213236 43 1 -0.000031112 -0.000148658 -0.000080046 44 1 0.000271607 0.000399831 0.000221755 45 1 0.000044909 -0.000032682 0.000083829 46 6 0.000159125 0.000528750 0.000089969 47 1 -0.000010334 0.000000176 -0.000010064 48 1 -0.000202679 -0.000471996 -0.000081641 49 6 0.000257706 -0.000324670 0.000000878 50 6 -0.000081900 -0.000203199 0.000214127 51 1 0.000020747 0.000021296 -0.000132694 52 1 -0.000022116 0.000040384 -0.000198804 53 1 0.000082773 0.000197247 0.000037101 54 6 -0.000126283 0.000393638 0.000226065 55 1 -0.000010549 -0.000002062 -0.000081568 56 6 0.000242565 0.000655087 0.000098112 57 1 -0.000295273 -0.000728067 -0.000265756 58 1 0.000044321 -0.000031595 0.000150248 59 17 0.000017251 -0.000055644 0.000020434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297103 RMS 0.000732901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13586 NET REACTION COORDINATE UP TO THIS POINT = 3.79452 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.330888 0.221661 0.335685 2 6 0 -2.135185 0.146191 -0.676782 3 6 0 -2.301989 -1.098989 -0.198595 4 6 0 -3.184263 -2.072735 -0.939413 5 6 0 -4.623043 -2.138454 -0.358736 6 6 0 -5.309222 -0.812564 -0.541236 7 1 0 -2.609130 0.374726 -1.632374 8 1 0 -3.249806 -1.796046 -1.996560 9 1 0 -2.762400 -3.080574 -0.901691 10 1 0 -5.163925 -2.931505 -0.889322 11 1 0 -4.573563 -2.432608 0.694888 12 1 0 -5.579898 -0.575506 -1.575290 13 6 0 -5.764687 1.588667 -0.103264 14 1 0 -6.109443 1.611131 -1.135488 15 1 0 -6.544798 2.000478 0.544668 16 1 0 -4.915122 2.275623 -0.021415 17 6 0 -4.880242 0.125790 1.763559 18 1 0 -3.910902 0.626597 1.866864 19 1 0 -5.576063 0.645979 2.430757 20 1 0 -4.756763 -0.899089 2.112337 21 6 0 -1.682891 -1.625349 1.065510 22 1 0 -0.966275 -2.421060 0.832968 23 1 0 -1.152899 -0.861347 1.634144 24 1 0 -2.432954 -2.071320 1.727931 25 6 0 -1.332979 1.268578 -0.099829 26 1 0 -1.968811 2.153391 -0.001999 27 1 0 -0.972276 1.036391 0.905669 28 6 0 -0.125217 1.631100 -0.988064 29 1 0 0.530499 0.756059 -1.060463 30 1 0 -0.484085 1.831038 -2.005858 31 6 0 1.740763 2.756938 0.264012 32 1 0 2.208582 3.694150 0.565319 33 6 0 0.631784 2.837510 -0.487318 34 6 0 0.058164 4.170208 -0.883231 35 1 0 -0.983187 4.274565 -0.564512 36 1 0 0.620571 4.991142 -0.447442 37 1 0 0.068460 4.290387 -1.972633 38 6 0 2.452093 1.523455 0.733189 39 1 0 1.877075 0.617266 0.516099 40 7 0 -7.995619 -1.713523 0.145937 41 1 0 -8.251723 -2.224208 -0.698639 42 1 0 -7.946505 -2.364651 0.929441 43 1 0 -8.706732 -1.007114 0.340880 44 1 0 -7.028177 -1.238644 0.002396 45 1 0 2.551804 1.572282 1.824550 46 6 0 3.852141 1.389394 0.102610 47 1 0 3.744172 1.341613 -0.985164 48 1 0 4.422275 2.301687 0.321364 49 6 0 4.631220 0.193944 0.591706 50 6 0 5.055390 0.236294 2.032740 51 1 0 4.194039 0.155642 2.707960 52 1 0 5.755253 -0.555241 2.298978 53 1 0 5.541796 1.192904 2.249957 54 6 0 4.910190 -0.808663 -0.257496 55 1 0 4.586020 -0.712473 -1.291429 56 6 0 5.650575 -2.059237 0.049063 57 1 0 5.124227 -2.937508 -0.329351 58 1 0 5.844939 -2.199150 1.109795 59 17 0 7.268936 -2.092819 -0.773936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682017 0.0701332 0.0625898 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1869.0705813493 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000078 -0.000066 0.000092 Rot= 1.000000 -0.000012 -0.000004 0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95834038 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10438578D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888830 0.000403009 0.000446718 2 6 0.000547801 -0.001970971 0.000306064 3 6 0.000494130 0.000775170 -0.000697039 4 6 -0.000590675 0.001206403 -0.000235410 5 6 0.000199785 0.001156628 0.000316897 6 6 0.000192309 -0.000691134 -0.001566104 7 1 -0.000253199 0.000050845 -0.000194692 8 1 -0.000006906 0.000090400 0.000122020 9 1 0.000928004 -0.001426431 0.000154986 10 1 -0.000176784 -0.000364617 -0.000198515 11 1 -0.000087436 0.000067330 -0.000256720 12 1 0.000338991 -0.000150143 0.001032213 13 6 -0.000612803 0.000486371 0.002058851 14 1 -0.000603957 -0.000262644 -0.002057690 15 1 -0.000456516 0.000080522 0.000421682 16 1 0.000029840 -0.000134047 -0.000033879 17 6 -0.001005285 0.000616092 -0.000276748 18 1 -0.000813275 -0.000320492 0.000091532 19 1 0.000399974 -0.000181406 -0.000246349 20 1 0.000471661 -0.000136179 0.000263958 21 6 0.000571704 0.000092086 -0.000204470 22 1 -0.000032231 -0.000039039 0.000046324 23 1 -0.000066544 -0.000099840 -0.000074940 24 1 -0.000265574 -0.000302854 0.000335521 25 6 0.002987890 -0.002058528 0.000037466 26 1 -0.001765306 0.002106045 0.000117696 27 1 -0.000045757 -0.000078324 -0.000057717 28 6 0.001851409 -0.000936901 -0.000303346 29 1 -0.001374240 0.001353324 0.000041497 30 1 0.000095980 -0.000058730 0.000100048 31 6 -0.000360744 -0.000308258 -0.000136666 32 1 0.000082663 0.000241531 0.000013236 33 6 0.000253084 -0.000598489 0.000064652 34 6 0.000133816 -0.002546456 -0.001390052 35 1 -0.001626537 0.000032943 0.000354598 36 1 0.001734231 0.003013458 0.001214030 37 1 -0.000089297 0.000095340 -0.000092034 38 6 -0.000290171 -0.000292979 -0.000193509 39 1 0.000217842 0.000511021 0.000100466 40 7 -0.000471489 0.000891076 0.000683569 41 1 -0.000385969 -0.000235970 -0.000110740 42 1 -0.000077675 -0.000156292 -0.000077120 43 1 0.000669975 -0.000616251 -0.000329208 44 1 0.000016606 0.000609883 0.000329286 45 1 0.000021058 0.000021865 0.000042559 46 6 -0.000042837 -0.000204769 -0.000000068 47 1 0.000014127 0.000000879 0.000041464 48 1 0.000137275 0.000256607 0.000044093 49 6 -0.000052015 -0.000042380 0.000065537 50 6 -0.000900406 -0.000376289 0.000512448 51 1 0.000951662 0.000443001 -0.000851214 52 1 0.000211629 -0.000082273 -0.000096120 53 1 -0.000190855 0.000072466 0.000291150 54 6 0.000107277 -0.000015760 0.000077796 55 1 -0.000152664 0.000086377 -0.000174968 56 6 -0.000254080 -0.000613755 -0.000340565 57 1 0.000178366 0.000529965 0.000211146 58 1 0.000092403 -0.000025131 0.000192621 59 17 0.000008565 0.000036698 0.000063759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013458 RMS 0.000726905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13401 NET REACTION COORDINATE UP TO THIS POINT = 3.92852 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.334636 0.221918 0.335600 2 6 0 -2.130780 0.143146 -0.677306 3 6 0 -2.300522 -1.099382 -0.199116 4 6 0 -3.184355 -2.072684 -0.939418 5 6 0 -4.623428 -2.136640 -0.359123 6 6 0 -5.308009 -0.812306 -0.542357 7 1 0 -2.605818 0.372626 -1.632768 8 1 0 -3.248223 -1.795100 -1.995389 9 1 0 -2.755781 -3.083786 -0.900004 10 1 0 -5.163949 -2.929037 -0.890539 11 1 0 -4.575501 -2.428474 0.694876 12 1 0 -5.575723 -0.573754 -1.574626 13 6 0 -5.771647 1.589046 -0.100891 14 1 0 -6.110733 1.611480 -1.137959 15 1 0 -6.563854 1.991113 0.545025 16 1 0 -4.926296 2.281090 -0.011987 17 6 0 -4.885531 0.126053 1.763382 18 1 0 -3.912526 0.613036 1.868085 19 1 0 -5.573891 0.656387 2.428977 20 1 0 -4.771282 -0.899967 2.118727 21 6 0 -1.682111 -1.626479 1.065258 22 1 0 -0.976158 -2.432384 0.834433 23 1 0 -1.140746 -0.864629 1.627287 24 1 0 -2.434745 -2.060636 1.734741 25 6 0 -1.328143 1.266793 -0.100196 26 1 0 -1.969144 2.152358 -0.001344 27 1 0 -0.967240 1.034320 0.904970 28 6 0 -0.122306 1.631873 -0.989490 29 1 0 0.527878 0.758783 -1.065957 30 1 0 -0.481654 1.835045 -2.005083 31 6 0 1.741588 2.756871 0.264675 32 1 0 2.207985 3.696293 0.566736 33 6 0 0.633968 2.837028 -0.487599 34 6 0 0.058260 4.169526 -0.883491 35 1 0 -0.990892 4.267478 -0.569803 36 1 0 0.615119 5.007665 -0.443533 37 1 0 0.070002 4.290658 -1.972742 38 6 0 2.452350 1.523597 0.733375 39 1 0 1.876655 0.619793 0.516070 40 7 0 -7.995329 -1.713120 0.146792 41 1 0 -8.254398 -2.225365 -0.695160 42 1 0 -7.951229 -2.362060 0.932012 43 1 0 -8.702959 -1.003854 0.337571 44 1 0 -7.026642 -1.234332 0.007312 45 1 0 2.552518 1.572360 1.824902 46 6 0 3.852313 1.389575 0.102684 47 1 0 3.744393 1.342112 -0.985002 48 1 0 4.422609 2.302257 0.321416 49 6 0 4.631981 0.194014 0.591486 50 6 0 5.055359 0.235857 2.032326 51 1 0 4.194490 0.160943 2.703682 52 1 0 5.754908 -0.556398 2.297633 53 1 0 5.541505 1.192617 2.252002 54 6 0 4.909994 -0.808331 -0.257675 55 1 0 4.583332 -0.712035 -1.291675 56 6 0 5.650629 -2.059368 0.049163 57 1 0 5.123715 -2.936608 -0.328508 58 1 0 5.846207 -2.198762 1.110529 59 17 0 7.268921 -2.092490 -0.773817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682256 0.0701134 0.0625755 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1868.8451338897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000219 0.000136 0.000088 Rot= 1.000000 0.000006 -0.000005 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95839840 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10671538D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525090 -0.000119691 0.000184211 2 6 0.000757916 0.000672930 -0.000620554 3 6 0.000264688 -0.001326458 0.000339828 4 6 0.001383762 -0.001582691 0.000763159 5 6 0.000880947 0.000367378 0.000313708 6 6 0.000012495 0.000888865 -0.000275367 7 1 -0.000007236 0.000039270 0.000056154 8 1 -0.000128758 -0.000004878 -0.000539902 9 1 -0.001072781 0.001688990 -0.000138343 10 1 -0.000307533 -0.000546929 -0.000109569 11 1 0.000015475 -0.000220599 -0.000140909 12 1 -0.000115933 0.000016316 -0.000255450 13 6 -0.002800058 0.000720280 0.001337008 14 1 -0.000066300 -0.000112332 -0.000295308 15 1 0.001561735 -0.000397649 -0.001074295 16 1 -0.000471251 -0.000296802 0.000185591 17 6 -0.001790216 -0.001697381 0.000624744 18 1 0.000860692 0.000743728 -0.000138808 19 1 -0.000069082 -0.000076663 0.000007290 20 1 0.000011358 0.000968768 -0.000380523 21 6 0.000269022 0.000017008 0.000472744 22 1 -0.000051112 0.000137316 0.000033344 23 1 -0.000262211 -0.000493064 -0.000248724 24 1 0.000218389 0.000076135 -0.000180193 25 6 0.000908384 -0.000697037 -0.000180419 26 1 -0.000272194 0.000259671 0.000005655 27 1 0.000034763 -0.000016186 0.000001773 28 6 -0.000123923 0.000787367 0.000213110 29 1 0.000790923 -0.000798064 0.000004446 30 1 -0.000395757 0.000028309 -0.000637549 31 6 0.000387705 0.000944373 0.000351986 32 1 -0.000239276 -0.000725304 -0.000184918 33 6 0.000292734 0.000716987 0.000193720 34 6 0.000050305 0.003141000 0.001939124 35 1 0.001647327 -0.000135428 -0.000381474 36 1 -0.001838031 -0.003535580 -0.001506804 37 1 0.000102533 0.000090316 -0.000163190 38 6 0.000358600 0.000452178 0.000209543 39 1 -0.000193056 -0.000416215 -0.000081764 40 7 0.000563789 0.001689908 0.001137156 41 1 0.000097227 -0.000310096 -0.000794953 42 1 0.000079602 -0.000186371 0.000209949 43 1 -0.000373509 -0.000114716 0.000061815 44 1 -0.000525862 -0.000618924 -0.000254072 45 1 -0.000031410 -0.000009438 -0.000076073 46 6 0.000196401 -0.000109991 0.000102373 47 1 -0.000005273 -0.000019247 -0.000029271 48 1 -0.000008993 0.000036800 0.000017094 49 6 -0.000312778 0.000530403 0.000056871 50 6 0.000694812 0.000436209 -0.000464322 51 1 -0.000504432 -0.000280270 0.000501613 52 1 -0.000053370 0.000000565 0.000195852 53 1 -0.000014929 -0.000196443 -0.000101617 54 6 0.000117676 -0.000470680 -0.000449608 55 1 0.000138886 -0.000064350 0.000319231 56 6 -0.000041746 0.000082916 0.000145993 57 1 0.000034278 0.000042879 0.000037293 58 1 -0.000115926 0.000026333 -0.000322546 59 17 -0.000014397 -0.000023721 0.000004144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535580 RMS 0.000713349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13342 NET REACTION COORDINATE UP TO THIS POINT = 4.06194 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.339473 0.222076 0.337074 2 6 0 -2.127256 0.140931 -0.678440 3 6 0 -2.297804 -1.101872 -0.199389 4 6 0 -3.182160 -2.073079 -0.939131 5 6 0 -4.621462 -2.135193 -0.359335 6 6 0 -5.306698 -0.810573 -0.543824 7 1 0 -2.602826 0.370426 -1.633742 8 1 0 -3.247269 -1.795542 -1.996200 9 1 0 -2.761248 -3.081838 -0.901759 10 1 0 -5.161998 -2.932836 -0.889642 11 1 0 -4.574410 -2.426884 0.694188 12 1 0 -5.571579 -0.571699 -1.575407 13 6 0 -5.781149 1.589200 -0.100156 14 1 0 -6.115099 1.605510 -1.143370 15 1 0 -6.571507 1.990745 0.539869 16 1 0 -4.939332 2.281002 -0.005678 17 6 0 -4.890714 0.124975 1.764586 18 1 0 -3.912490 0.605686 1.866224 19 1 0 -5.574454 0.662097 2.429354 20 1 0 -4.784953 -0.899713 2.119582 21 6 0 -1.681077 -1.628488 1.065533 22 1 0 -0.985813 -2.443525 0.835966 23 1 0 -1.128174 -0.871501 1.620894 24 1 0 -2.435169 -2.050670 1.741589 25 6 0 -1.324575 1.264818 -0.101050 26 1 0 -1.972459 2.150555 -0.002004 27 1 0 -0.961928 1.032181 0.903800 28 6 0 -0.120498 1.632776 -0.991019 29 1 0 0.533640 0.759626 -1.068402 30 1 0 -0.482817 1.835296 -2.007701 31 6 0 1.741407 2.758042 0.264784 32 1 0 2.208848 3.693275 0.567825 33 6 0 0.634118 2.838788 -0.488037 34 6 0 0.059189 4.171183 -0.882758 35 1 0 -0.983600 4.272660 -0.567184 36 1 0 0.618909 4.989642 -0.443170 37 1 0 0.073874 4.293980 -1.971659 38 6 0 2.452603 1.524191 0.733274 39 1 0 1.877106 0.618288 0.516308 40 7 0 -7.995498 -1.710774 0.148527 41 1 0 -8.250763 -2.228997 -0.694255 42 1 0 -7.954857 -2.357004 0.936792 43 1 0 -8.703225 -0.999246 0.332548 44 1 0 -7.029012 -1.236152 0.008443 45 1 0 2.553019 1.573105 1.824827 46 6 0 3.852928 1.389756 0.102930 47 1 0 3.745207 1.342398 -0.984801 48 1 0 4.423134 2.302782 0.321947 49 6 0 4.631861 0.194299 0.591373 50 6 0 5.055359 0.236257 2.032140 51 1 0 4.193497 0.163119 2.702850 52 1 0 5.753555 -0.556759 2.299621 53 1 0 5.541991 1.192025 2.252848 54 6 0 4.910650 -0.808705 -0.257772 55 1 0 4.583052 -0.711963 -1.291066 56 6 0 5.650715 -2.059475 0.048974 57 1 0 5.123136 -2.934996 -0.328684 58 1 0 5.845825 -2.199435 1.109798 59 17 0 7.268998 -2.092623 -0.773861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681350 0.0700913 0.0625578 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1868.5984749002 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000063 -0.000135 -0.000018 Rot= 1.000000 0.000005 0.000006 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95843878 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10565446D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000958340 -0.000344794 -0.000897955 2 6 0.000920277 0.000005393 -0.000204160 3 6 0.000501887 -0.000167667 0.000174872 4 6 -0.000761206 0.000795114 -0.000510999 5 6 -0.000242215 -0.000693812 -0.000724509 6 6 0.000377490 0.000868448 0.001271432 7 1 0.000101522 0.000016991 0.000110519 8 1 0.000014794 -0.000016874 0.000144767 9 1 0.000625024 -0.001193647 0.000129812 10 1 0.000477086 0.001186329 0.000599506 11 1 0.000107867 -0.000130233 0.000291384 12 1 -0.000407923 0.000189350 -0.000958815 13 6 -0.001617534 -0.002137984 -0.002618741 14 1 0.000671719 0.000459103 0.002421676 15 1 -0.001098505 0.000252712 0.000608247 16 1 0.000846569 0.000750981 -0.000271663 17 6 -0.001238763 0.000235929 0.000097397 18 1 -0.000011149 0.000213708 -0.000073394 19 1 -0.000016554 -0.000108105 0.000100656 20 1 0.000307629 -0.000364632 0.000228324 21 6 0.000024727 -0.000585012 0.000445373 22 1 0.000103047 -0.000067911 0.000019983 23 1 -0.000006631 0.000092576 0.000030215 24 1 0.000251960 0.000173895 -0.000390774 25 6 -0.000832208 0.000856997 -0.000036624 26 1 0.001579380 -0.001569238 -0.000030068 27 1 -0.000225519 0.000126300 -0.000149915 28 6 0.000387201 -0.000109276 -0.000746392 29 1 -0.000332413 0.000376504 0.000049250 30 1 0.000201541 -0.000087912 0.000434008 31 6 -0.000080143 -0.001083912 -0.000074498 32 1 0.000367867 0.001108432 0.000262681 33 6 -0.000012076 -0.000491138 -0.000166837 34 6 -0.000295189 -0.003385526 -0.001660788 35 1 -0.001475982 0.000034471 0.000279124 36 1 0.002210355 0.004017270 0.001669815 37 1 -0.000168953 0.000113502 -0.000181628 38 6 -0.000195915 -0.000344400 -0.000022092 39 1 0.000249067 0.000479427 0.000098390 40 7 -0.001186100 -0.000406072 -0.000543464 41 1 0.000371179 0.000912946 0.001118142 42 1 0.000044210 0.000183342 -0.000001887 43 1 -0.000179959 -0.000435556 -0.000031887 44 1 0.000657588 0.000184395 -0.000180415 45 1 -0.000075040 -0.000004008 -0.000108955 46 6 -0.000022125 0.000255534 -0.000055330 47 1 -0.000011652 0.000011283 -0.000029347 48 1 -0.000050539 -0.000142126 -0.000025204 49 6 0.000273805 -0.000148505 -0.000096364 50 6 0.000391709 0.000111944 -0.000150365 51 1 -0.000386380 -0.000320735 0.000443478 52 1 -0.000152993 0.000051852 0.000034607 53 1 0.000137390 0.000083867 -0.000182307 54 6 -0.000286301 0.000444556 0.000117375 55 1 0.000135548 -0.000117222 0.000055103 56 6 0.000199809 0.000516999 0.000092229 57 1 -0.000190841 -0.000601300 -0.000238988 58 1 -0.000023228 0.000022498 0.000041127 59 17 0.000004126 -0.000075049 -0.000005125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017270 RMS 0.000743759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13448 NET REACTION COORDINATE UP TO THIS POINT = 4.19642 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.343348 0.221874 0.336192 2 6 0 -2.124386 0.140534 -0.679232 3 6 0 -2.295302 -1.103214 -0.199821 4 6 0 -3.181641 -2.073669 -0.939943 5 6 0 -4.619646 -2.134602 -0.358840 6 6 0 -5.306510 -0.809218 -0.544468 7 1 0 -2.598691 0.370076 -1.634518 8 1 0 -3.246270 -1.797524 -1.997713 9 1 0 -2.761686 -3.084193 -0.900790 10 1 0 -5.162525 -2.928015 -0.885633 11 1 0 -4.570007 -2.426484 0.695045 12 1 0 -5.574734 -0.571427 -1.579074 13 6 0 -5.788680 1.586830 -0.100158 14 1 0 -6.120554 1.611507 -1.137293 15 1 0 -6.586581 1.981758 0.537940 16 1 0 -4.951144 2.287516 -0.000406 17 6 0 -4.895818 0.124617 1.764905 18 1 0 -3.912045 0.597444 1.862063 19 1 0 -5.574557 0.667854 2.429462 20 1 0 -4.799044 -0.900217 2.121992 21 6 0 -1.679420 -1.630480 1.065969 22 1 0 -0.995453 -2.457094 0.839856 23 1 0 -1.113657 -0.875822 1.613605 24 1 0 -2.436023 -2.036824 1.747701 25 6 0 -1.321891 1.262656 -0.101805 26 1 0 -1.960537 2.145442 0.002223 27 1 0 -0.957927 1.026916 0.900788 28 6 0 -0.118330 1.633048 -0.992720 29 1 0 0.538177 0.761400 -1.072332 30 1 0 -0.482093 1.836339 -2.008621 31 6 0 1.742813 2.758066 0.265758 32 1 0 2.208267 3.697664 0.569940 33 6 0 0.636138 2.838598 -0.488059 34 6 0 0.060664 4.170636 -0.882553 35 1 0 -0.986099 4.268125 -0.566753 36 1 0 0.619358 5.005421 -0.442557 37 1 0 0.071840 4.297042 -1.971849 38 6 0 2.453203 1.524490 0.733448 39 1 0 1.877416 0.621401 0.515003 40 7 0 -7.997357 -1.708254 0.150460 41 1 0 -8.249376 -2.223940 -0.691536 42 1 0 -7.961055 -2.351667 0.941753 43 1 0 -8.705246 -0.995519 0.330367 44 1 0 -7.026168 -1.237852 0.009861 45 1 0 2.552139 1.572156 1.824569 46 6 0 3.853304 1.390215 0.102977 47 1 0 3.746064 1.343231 -0.984762 48 1 0 4.423634 2.302484 0.322681 49 6 0 4.631636 0.194637 0.591556 50 6 0 5.055594 0.236852 2.032559 51 1 0 4.193564 0.160884 2.706302 52 1 0 5.752316 -0.556781 2.301109 53 1 0 5.544143 1.192022 2.250970 54 6 0 4.910390 -0.808206 -0.257754 55 1 0 4.586496 -0.711591 -1.291257 56 6 0 5.650458 -2.058942 0.048446 57 1 0 5.124064 -2.937419 -0.330281 58 1 0 5.844585 -2.199456 1.109017 59 17 0 7.269177 -2.092407 -0.773972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681320 0.0700646 0.0625389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1868.2523284605 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000101 0.000096 0.000082 Rot= 1.000000 -0.000005 -0.000005 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95851452 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10708518D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866495 0.000230456 -0.000108013 2 6 0.000560591 -0.001404583 0.000176522 3 6 0.000484511 0.000452796 -0.000366298 4 6 -0.000049625 0.000138424 -0.000394031 5 6 0.000060053 0.001397349 0.000311892 6 6 0.000052167 -0.000344506 -0.001022902 7 1 -0.000179838 -0.000001472 -0.000186155 8 1 0.000046137 0.000000729 0.000375411 9 1 0.000363585 -0.000405539 -0.000013745 10 1 -0.000300406 -0.000665507 -0.000537132 11 1 -0.000092359 0.000181898 0.000019089 12 1 0.000373561 -0.000309605 0.001135987 13 6 -0.000857218 0.000663108 0.001927590 14 1 -0.000200294 -0.000304541 -0.001706071 15 1 0.000030321 -0.000016618 0.000340878 16 1 -0.000445548 -0.000610602 -0.000071896 17 6 -0.000525490 0.000511790 -0.000421736 18 1 -0.000697070 -0.000126785 0.000176556 19 1 -0.000002643 0.000099796 -0.000006121 20 1 0.000474281 -0.000406652 0.000177875 21 6 0.000790680 -0.000051397 0.000123968 22 1 -0.000269864 0.000420443 0.000005007 23 1 -0.000384885 -0.000461459 -0.000266847 24 1 -0.000034418 -0.000031045 -0.000038955 25 6 0.002589152 -0.001787376 -0.000397211 26 1 -0.001532859 0.001817182 0.000128179 27 1 0.000177313 -0.000078740 0.000430664 28 6 0.000653292 -0.000494638 -0.000625232 29 1 -0.000620418 0.000476048 0.000054666 30 1 0.000225105 -0.000003426 0.000391348 31 6 0.000326853 0.001179241 0.000251076 32 1 -0.000325131 -0.000921737 -0.000253671 33 6 0.000351723 0.000261344 -0.000262170 34 6 0.000617766 0.002993820 0.001065743 35 1 0.000598109 0.000079488 -0.000189418 36 1 -0.001497633 -0.002598753 -0.000972363 37 1 0.000021639 -0.000347612 0.000204193 38 6 0.000351977 0.000484784 -0.000054765 39 1 -0.000297762 -0.000596548 -0.000122237 40 7 0.000317106 0.001091414 0.001191632 41 1 -0.000378858 -0.000722858 -0.000481405 42 1 0.000015378 0.000112331 -0.000562396 43 1 0.000290280 -0.000266334 -0.000077025 44 1 -0.000471642 0.000353992 0.000266983 45 1 0.000111732 -0.000015608 0.000258089 46 6 0.000005061 0.000079101 0.000084819 47 1 -0.000056564 0.000012739 -0.000041603 48 1 0.000053958 0.000109424 0.000001574 49 6 0.000266105 -0.000330621 0.000055970 50 6 -0.000719120 -0.000362433 0.000506491 51 1 0.000591323 0.000253867 -0.000536687 52 1 0.000160469 -0.000057130 -0.000174110 53 1 -0.000062468 0.000130515 0.000089846 54 6 0.000118792 0.000163412 0.000436660 55 1 -0.000259179 0.000099978 -0.000469134 56 6 -0.000312095 -0.000805680 -0.000408606 57 1 0.000263837 0.000705450 0.000239072 58 1 0.000104907 -0.000005851 0.000284185 59 17 -0.000007882 0.000034737 0.000055971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993820 RMS 0.000641277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13262 NET REACTION COORDINATE UP TO THIS POINT = 4.32904 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.347922 0.221700 0.335595 2 6 0 -2.118752 0.136823 -0.679841 3 6 0 -2.293237 -1.103651 -0.199936 4 6 0 -3.181190 -2.074123 -0.939722 5 6 0 -4.620265 -2.133181 -0.359215 6 6 0 -5.306178 -0.809200 -0.545478 7 1 0 -2.593460 0.367458 -1.634846 8 1 0 -3.244785 -1.796804 -1.996116 9 1 0 -2.756227 -3.086450 -0.899877 10 1 0 -5.162395 -2.927777 -0.886916 11 1 0 -4.571594 -2.423018 0.695336 12 1 0 -5.573502 -0.571261 -1.578717 13 6 0 -5.797369 1.586512 -0.097271 14 1 0 -6.123521 1.611482 -1.137899 15 1 0 -6.603233 1.973109 0.540447 16 1 0 -4.963476 2.289218 0.007263 17 6 0 -4.901749 0.124238 1.764530 18 1 0 -3.918842 0.590867 1.866655 19 1 0 -5.580316 0.669318 2.427051 20 1 0 -4.806998 -0.901482 2.123513 21 6 0 -1.678525 -1.631890 1.065508 22 1 0 -1.003818 -2.465601 0.839699 23 1 0 -1.105013 -0.882428 1.609355 24 1 0 -2.438080 -2.027752 1.749317 25 6 0 -1.315701 1.260251 -0.102222 26 1 0 -1.962815 2.144409 0.002432 27 1 0 -0.949383 1.025139 0.901194 28 6 0 -0.115411 1.633530 -0.995028 29 1 0 0.536386 0.763385 -1.078834 30 1 0 -0.478793 1.841323 -2.007753 31 6 0 1.743069 2.759349 0.265785 32 1 0 2.208813 3.695355 0.571495 33 6 0 0.637283 2.839560 -0.489376 34 6 0 0.060633 4.172951 -0.882318 35 1 0 -0.984259 4.271428 -0.566791 36 1 0 0.619743 4.996251 -0.440917 37 1 0 0.074014 4.297882 -1.971510 38 6 0 2.453716 1.525154 0.733486 39 1 0 1.878391 0.618444 0.515853 40 7 0 -7.997900 -1.705904 0.152028 41 1 0 -8.248691 -2.224309 -0.689759 42 1 0 -7.963966 -2.349787 0.942390 43 1 0 -8.705779 -0.993117 0.329974 44 1 0 -7.028041 -1.234123 0.013583 45 1 0 2.554154 1.573406 1.825165 46 6 0 3.853759 1.390781 0.102935 47 1 0 3.745366 1.343469 -0.984983 48 1 0 4.424541 2.303426 0.321635 49 6 0 4.632757 0.194706 0.591645 50 6 0 5.056290 0.236229 2.032563 51 1 0 4.195368 0.162005 2.705923 52 1 0 5.753295 -0.557776 2.299574 53 1 0 5.545539 1.191782 2.250285 54 6 0 4.910473 -0.807783 -0.257594 55 1 0 4.584665 -0.712004 -1.291991 56 6 0 5.650589 -2.059180 0.048624 57 1 0 5.123619 -2.934534 -0.330333 58 1 0 5.844913 -2.199167 1.109826 59 17 0 7.269178 -2.092302 -0.773699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680891 0.0700357 0.0625154 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1867.9980593458 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000149 -0.000067 0.000067 Rot= 1.000000 -0.000014 -0.000004 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95858932 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10666801D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399571 -0.000199102 0.000054967 2 6 0.000957244 0.001407046 -0.000482171 3 6 0.000086446 -0.001845294 0.000262399 4 6 0.001144330 -0.001325873 0.000601971 5 6 0.000681487 0.000196473 0.000212536 6 6 -0.000077054 0.000735476 -0.000420189 7 1 -0.000061538 0.000043821 -0.000148311 8 1 -0.000031975 -0.000028578 -0.000342830 9 1 -0.001041557 0.001548613 -0.000164313 10 1 -0.000135117 -0.000231916 -0.000133034 11 1 -0.000061224 -0.000023067 -0.000086092 12 1 0.000066121 -0.000155071 0.000196217 13 6 -0.002592274 0.000125233 0.001307010 14 1 -0.000145985 -0.000125212 -0.000635250 15 1 0.001397886 -0.000275988 -0.000804544 16 1 -0.000186361 -0.000050475 0.000233626 17 6 -0.001839599 -0.001344712 0.000099204 18 1 0.000989919 0.000983759 -0.000057338 19 1 -0.000159718 0.000137527 0.000268422 20 1 0.000095593 0.000231880 -0.000131636 21 6 0.000243778 -0.000528625 -0.000222505 22 1 -0.000117407 0.000202143 0.000055361 23 1 0.000103047 0.000261405 0.000114393 24 1 -0.000138792 -0.000296518 0.000269217 25 6 -0.000235407 0.000409064 0.000172482 26 1 0.000984416 -0.001090789 -0.000012247 27 1 -0.000242766 0.000160690 -0.000443253 28 6 -0.000478106 0.001370546 0.000523320 29 1 0.001256243 -0.001188756 0.000030631 30 1 -0.000586801 0.000020830 -0.000877768 31 6 -0.000134570 -0.000713007 -0.000088823 32 1 0.000208491 0.000657846 0.000141538 33 6 0.000213617 0.000258672 0.000023831 34 6 -0.000031556 -0.001830853 -0.000722267 35 1 -0.000416141 0.000023755 0.000067745 36 1 0.000847932 0.001745269 0.000691203 37 1 -0.000067181 0.000020727 0.000132627 38 6 -0.000251275 -0.000713037 0.000055602 39 1 0.000386093 0.000909691 0.000161279 40 7 -0.000149807 0.000526244 0.000373165 41 1 -0.000114705 -0.000017347 -0.000081176 42 1 0.000165164 0.000070685 0.000005494 43 1 -0.000061517 -0.000226373 -0.000047177 44 1 -0.000107272 0.000139218 0.000043425 45 1 -0.000070071 -0.000027185 -0.000170420 46 6 0.000186620 0.000009395 -0.000050821 47 1 0.000068528 -0.000020663 0.000139882 48 1 -0.000065810 -0.000076440 -0.000004325 49 6 -0.000340342 0.000347640 0.000043859 50 6 0.000199121 0.000160512 0.000025103 51 1 0.000009012 0.000059618 -0.000094436 52 1 0.000066636 0.000025444 -0.000018133 53 1 -0.000114343 -0.000173139 0.000086109 54 6 0.000135807 -0.000366185 -0.000539601 55 1 0.000086707 0.000067595 0.000388131 56 6 0.000142080 0.000656794 0.000243807 57 1 -0.000249038 -0.000560581 -0.000146410 58 1 -0.000011352 -0.000060299 -0.000135735 59 17 -0.000006085 -0.000018529 0.000036250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592274 RMS 0.000571851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13404 NET REACTION COORDINATE UP TO THIS POINT = 4.46308 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.352528 0.221442 0.336731 2 6 0 -2.116010 0.136491 -0.680909 3 6 0 -2.290170 -1.106724 -0.200258 4 6 0 -3.179235 -2.074053 -0.938996 5 6 0 -4.619122 -2.130698 -0.359403 6 6 0 -5.305543 -0.807113 -0.546324 7 1 0 -2.589510 0.364916 -1.637741 8 1 0 -3.242923 -1.795039 -1.995158 9 1 0 -2.766294 -3.082500 -0.904593 10 1 0 -5.159528 -2.928891 -0.888669 11 1 0 -4.573542 -2.418938 0.695177 12 1 0 -5.570127 -0.569851 -1.578802 13 6 0 -5.807282 1.585390 -0.096206 14 1 0 -6.127846 1.605245 -1.142672 15 1 0 -6.610167 1.970717 0.537383 16 1 0 -4.976708 2.288933 0.015168 17 6 0 -4.907957 0.123120 1.765869 18 1 0 -3.923728 0.589601 1.869159 19 1 0 -5.587374 0.669277 2.427444 20 1 0 -4.816905 -0.901889 2.122499 21 6 0 -1.677441 -1.634410 1.065819 22 1 0 -1.013339 -2.476155 0.840878 23 1 0 -1.093378 -0.887113 1.603638 24 1 0 -2.438685 -2.019864 1.755578 25 6 0 -1.312225 1.257725 -0.103158 26 1 0 -1.953541 2.139634 0.006633 27 1 0 -0.943600 1.019590 0.897637 28 6 0 -0.113520 1.634691 -0.997043 29 1 0 0.550008 0.764330 -1.082092 30 1 0 -0.481626 1.841378 -2.011551 31 6 0 1.744047 2.759785 0.266105 32 1 0 2.208013 3.698806 0.573272 33 6 0 0.638907 2.840732 -0.489725 34 6 0 0.061875 4.172994 -0.882256 35 1 0 -0.987513 4.269957 -0.574143 36 1 0 0.615688 5.005922 -0.434870 37 1 0 0.080046 4.297734 -1.970798 38 6 0 2.454708 1.525423 0.733820 39 1 0 1.878126 0.624098 0.515993 40 7 0 -7.998089 -1.704049 0.153023 41 1 0 -8.247045 -2.225909 -0.688343 42 1 0 -7.965432 -2.346950 0.944398 43 1 0 -8.708041 -0.991731 0.327699 44 1 0 -7.031335 -1.228668 0.017875 45 1 0 2.555061 1.573480 1.825236 46 6 0 3.854225 1.390868 0.102818 47 1 0 3.745912 1.343866 -0.984837 48 1 0 4.425160 2.303278 0.321318 49 6 0 4.632817 0.194953 0.591391 50 6 0 5.057171 0.236355 2.032144 51 1 0 4.196189 0.164185 2.704341 52 1 0 5.754302 -0.558099 2.298349 53 1 0 5.546833 1.190759 2.250974 54 6 0 4.910580 -0.807874 -0.257973 55 1 0 4.582210 -0.710834 -1.290970 56 6 0 5.650636 -2.058789 0.048904 57 1 0 5.123475 -2.937111 -0.328787 58 1 0 5.846492 -2.198541 1.110162 59 17 0 7.269333 -2.092367 -0.773532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680522 0.0700063 0.0624934 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1867.6844039028 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000117 0.000030 -0.000020 Rot= 1.000000 -0.000001 0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95859944 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10485216D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906595 0.000307796 -0.000137608 2 6 0.000432385 -0.001786162 -0.000035523 3 6 0.000501024 0.001333061 -0.000334037 4 6 -0.001875033 0.002767175 -0.000537008 5 6 -0.000160738 -0.000578779 -0.000706194 6 6 0.000412049 0.000023721 0.000280674 7 1 0.000068814 0.000082597 0.000295161 8 1 -0.000154164 0.000109297 -0.000270905 9 1 0.001663051 -0.003155794 0.000420167 10 1 0.000315951 0.001083392 0.000636225 11 1 0.000183248 -0.000280621 0.000196990 12 1 -0.000331041 0.000176706 -0.000648439 13 6 -0.000692549 -0.001831518 -0.002325529 14 1 0.000427957 0.000477240 0.001949147 15 1 -0.001442079 0.000366836 0.000727285 16 1 0.000628797 0.000561667 -0.000359612 17 6 -0.001696590 0.000240230 -0.000094429 18 1 0.000295679 0.000496309 -0.000067532 19 1 0.000096148 -0.000051284 0.000164102 20 1 0.000412146 -0.000762455 0.000451997 21 6 0.000195638 -0.000133822 0.000554248 22 1 0.000202484 -0.000004067 0.000129579 23 1 -0.000297652 -0.000353320 -0.000181468 24 1 0.000298909 0.000067802 -0.000214994 25 6 0.002034991 -0.001293045 -0.000208209 26 1 -0.000952968 0.001169623 0.000094119 27 1 -0.000007431 -0.000050999 0.000167842 28 6 0.002099442 -0.001799709 -0.001184120 29 1 -0.002266909 0.002115646 0.000122536 30 1 0.000468928 -0.000232259 0.000832292 31 6 0.000550191 0.000874471 0.000517986 32 1 -0.000263621 -0.000733649 -0.000214127 33 6 -0.000203335 0.000180160 0.000126422 34 6 0.000396636 0.002143842 0.001256371 35 1 0.000775404 -0.000321034 -0.000107763 36 1 -0.001112581 -0.002049918 -0.001156861 37 1 0.000082011 0.000307957 -0.000264552 38 6 0.000520386 0.001500843 0.000207304 39 1 -0.000589030 -0.001280847 -0.000243392 40 7 -0.001458370 0.000317090 0.000197248 41 1 0.000317816 0.000586598 0.000413953 42 1 0.000219136 0.000257618 0.000052159 43 1 0.000063742 -0.000676754 -0.000062811 44 1 0.000578614 -0.000098590 -0.000383418 45 1 -0.000052069 0.000003079 -0.000022237 46 6 0.000162165 -0.000000376 0.000054514 47 1 0.000011328 -0.000053245 -0.000045026 48 1 -0.000031927 -0.000001083 0.000040443 49 6 0.000096772 0.000009981 -0.000022069 50 6 0.000429995 -0.000075908 -0.000343186 51 1 -0.000304900 -0.000193170 0.000321472 52 1 -0.000171569 0.000087595 0.000059820 53 1 0.000095064 0.000217395 -0.000017910 54 6 -0.000186861 0.000063586 0.000060418 55 1 0.000181135 -0.000154385 0.000036812 56 6 -0.000194933 -0.000629314 -0.000063109 57 1 0.000321154 0.000600397 0.000221761 58 1 -0.000165460 0.000074666 -0.000309229 59 17 -0.000020785 -0.000022271 -0.000027746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155794 RMS 0.000791839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13731 NET REACTION COORDINATE UP TO THIS POINT = 4.60039 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.357007 0.221520 0.336737 2 6 0 -2.111501 0.133995 -0.681623 3 6 0 -2.289188 -1.106565 -0.200921 4 6 0 -3.180474 -2.073764 -0.940409 5 6 0 -4.618248 -2.130695 -0.359268 6 6 0 -5.304703 -0.807073 -0.547212 7 1 0 -2.584301 0.365196 -1.636819 8 1 0 -3.245174 -1.797025 -1.998519 9 1 0 -2.759452 -3.088100 -0.900254 10 1 0 -5.161556 -2.922772 -0.885761 11 1 0 -4.570738 -2.419418 0.695578 12 1 0 -5.571267 -0.570510 -1.581473 13 6 0 -5.814312 1.583004 -0.096266 14 1 0 -6.135518 1.608901 -1.137511 15 1 0 -6.624506 1.962810 0.536382 16 1 0 -4.987462 2.294711 0.017678 17 6 0 -4.914320 0.123019 1.767014 18 1 0 -3.928273 0.590125 1.868135 19 1 0 -5.592183 0.668793 2.430432 20 1 0 -4.824399 -0.902695 2.125026 21 6 0 -1.676084 -1.635933 1.065972 22 1 0 -1.022569 -2.487123 0.843769 23 1 0 -1.079714 -0.892215 1.595934 24 1 0 -2.437032 -2.009754 1.764385 25 6 0 -1.306614 1.255087 -0.103309 26 1 0 -1.952173 2.136740 0.012408 27 1 0 -0.935869 1.012310 0.894569 28 6 0 -0.110190 1.635077 -0.998979 29 1 0 0.544188 0.767660 -1.087400 30 1 0 -0.480186 1.842703 -2.012041 31 6 0 1.744472 2.761147 0.267015 32 1 0 2.208009 3.698019 0.575663 33 6 0 0.639783 2.841502 -0.490139 34 6 0 0.063097 4.174322 -0.882228 35 1 0 -0.986140 4.270596 -0.578234 36 1 0 0.614550 4.999351 -0.431076 37 1 0 0.088556 4.302108 -1.969680 38 6 0 2.454881 1.526911 0.733519 39 1 0 1.878895 0.621801 0.514815 40 7 0 -7.999392 -1.701817 0.154736 41 1 0 -8.246175 -2.220844 -0.686262 42 1 0 -7.967038 -2.343595 0.947487 43 1 0 -8.710443 -0.991356 0.328404 44 1 0 -7.028550 -1.226984 0.018490 45 1 0 2.554422 1.573679 1.824680 46 6 0 3.855124 1.391355 0.103279 47 1 0 3.748552 1.344533 -0.984356 48 1 0 4.425997 2.302621 0.323372 49 6 0 4.632776 0.195306 0.591495 50 6 0 5.057641 0.236897 2.032097 51 1 0 4.195883 0.163628 2.704549 52 1 0 5.753985 -0.557698 2.298279 53 1 0 5.547067 1.191776 2.251645 54 6 0 4.910868 -0.807975 -0.257712 55 1 0 4.584512 -0.710675 -1.290497 56 6 0 5.650685 -2.059055 0.048512 57 1 0 5.123442 -2.935341 -0.329377 58 1 0 5.844973 -2.199673 1.108878 59 17 0 7.269400 -2.092344 -0.773629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679758 0.0699780 0.0624717 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1867.3818548272 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000089 -0.000029 0.000124 Rot= 1.000000 -0.000007 -0.000005 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95869702 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10491867D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528415 -0.000788552 -0.000499227 2 6 0.001018425 0.000515202 -0.000074173 3 6 0.000078077 -0.001202079 0.000432346 4 6 0.001231567 -0.001759189 -0.000263013 5 6 0.000543056 0.001279339 0.000698467 6 6 -0.000265816 0.000892289 0.000024942 7 1 -0.000304533 0.000059883 -0.000442749 8 1 0.000172713 -0.000186682 0.000651047 9 1 -0.000923191 0.001799324 -0.000298361 10 1 -0.000590852 -0.001216902 -0.000665440 11 1 0.000040352 -0.000028942 -0.000076361 12 1 0.000202461 -0.000077094 0.000585287 13 6 -0.001001281 0.000993893 0.001551588 14 1 -0.000059615 -0.000162421 -0.001204043 15 1 0.000197751 -0.000018726 0.000083458 16 1 -0.000636601 -0.000770812 -0.000180899 17 6 -0.000610628 0.000127658 -0.000051187 18 1 -0.000628781 -0.000098615 0.000075011 19 1 0.000008189 0.000152395 -0.000128133 20 1 0.000558065 -0.000156882 0.000053419 21 6 -0.000134961 -0.000267686 0.000712757 22 1 0.000048246 0.000257522 -0.000083833 23 1 -0.000519699 -0.000509051 -0.000244595 24 1 0.000626526 0.000498700 -0.000847662 25 6 0.000384696 -0.000289897 -0.000493200 26 1 0.000281660 -0.000183395 -0.000111376 27 1 0.000249047 0.000093149 0.000741152 28 6 -0.001478114 0.001503908 -0.000691773 29 1 0.001334722 -0.001348678 -0.000013281 30 1 0.000196114 0.000064120 0.000554657 31 6 -0.000257367 -0.000104420 -0.000167086 32 1 0.000059563 0.000260977 0.000049601 33 6 0.000394159 0.000045210 0.000220040 34 6 -0.000142284 -0.000808117 0.000185470 35 1 -0.000023635 -0.000285664 -0.000022670 36 1 0.000548358 0.000965650 0.000269389 37 1 -0.000129017 0.000311708 -0.000626842 38 6 -0.000068860 -0.000661226 -0.000298367 39 1 0.000172662 0.000441667 0.000064842 40 7 0.000725712 0.001308015 0.001512409 41 1 -0.000240143 -0.000779755 -0.000917001 42 1 0.000174087 0.000202209 -0.000442025 43 1 -0.000041041 -0.000000342 0.000043353 44 1 -0.000801111 -0.000259010 0.000003590 45 1 0.000045268 0.000016252 0.000227123 46 6 -0.000147329 -0.000054177 0.000063740 47 1 -0.000125286 0.000044853 -0.000158776 48 1 0.000212661 0.000372795 0.000038227 49 6 0.000401863 -0.000382486 0.000018699 50 6 -0.000177184 0.000107170 0.000028792 51 1 0.000105718 -0.000067800 0.000038426 52 1 0.000078177 -0.000070927 0.000098597 53 1 -0.000046646 -0.000066871 -0.000103237 54 6 -0.000079059 0.000424560 0.000543951 55 1 -0.000098873 -0.000066308 -0.000451690 56 6 -0.000009590 0.000217893 -0.000221813 57 1 -0.000092410 -0.000246972 -0.000190604 58 1 0.000093699 0.000008076 0.000386655 59 17 -0.000021271 -0.000044736 0.000012380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799324 RMS 0.000547679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13171 NET REACTION COORDINATE UP TO THIS POINT = 4.73210 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.360972 0.220822 0.336214 2 6 0 -2.107632 0.132409 -0.681938 3 6 0 -2.286034 -1.108962 -0.200825 4 6 0 -3.178170 -2.074498 -0.940482 5 6 0 -4.616732 -2.129658 -0.359194 6 6 0 -5.305222 -0.806327 -0.548240 7 1 0 -2.581571 0.363562 -1.637730 8 1 0 -3.241640 -1.795483 -1.996330 9 1 0 -2.762785 -3.086377 -0.904166 10 1 0 -5.159937 -2.929073 -0.884107 11 1 0 -4.566969 -2.417877 0.695996 12 1 0 -5.571165 -0.569828 -1.581195 13 6 0 -5.824159 1.583525 -0.094450 14 1 0 -6.144352 1.607692 -1.137700 15 1 0 -6.639797 1.957575 0.538332 16 1 0 -5.000826 2.294177 0.019084 17 6 0 -4.920491 0.122605 1.767150 18 1 0 -3.940275 0.592722 1.875895 19 1 0 -5.603932 0.663436 2.427603 20 1 0 -4.824948 -0.903137 2.125125 21 6 0 -1.675204 -1.638362 1.065794 22 1 0 -1.026189 -2.494071 0.845331 23 1 0 -1.075951 -0.899455 1.595035 24 1 0 -2.438977 -2.002304 1.760301 25 6 0 -1.301921 1.252405 -0.103698 26 1 0 -1.945692 2.133897 0.013790 27 1 0 -0.925722 1.010799 0.895671 28 6 0 -0.108616 1.636561 -1.001414 29 1 0 0.553287 0.769747 -1.095080 30 1 0 -0.477115 1.850543 -2.009969 31 6 0 1.744891 2.761115 0.267385 32 1 0 2.207697 3.698313 0.577434 33 6 0 0.641467 2.842128 -0.490346 34 6 0 0.064721 4.174673 -0.882708 35 1 0 -0.985085 4.267213 -0.576811 36 1 0 0.616685 5.003616 -0.433233 37 1 0 0.086668 4.307362 -1.971085 38 6 0 2.455136 1.526416 0.733411 39 1 0 1.879286 0.621982 0.514050 40 7 0 -8.000976 -1.698124 0.156999 41 1 0 -8.241702 -2.223248 -0.686207 42 1 0 -7.968295 -2.338480 0.950722 43 1 0 -8.712936 -0.987628 0.326292 44 1 0 -7.033663 -1.226991 0.018549 45 1 0 2.554518 1.573497 1.824995 46 6 0 3.855834 1.391893 0.103272 47 1 0 3.747917 1.344701 -0.984682 48 1 0 4.426218 2.306354 0.322535 49 6 0 4.634205 0.195443 0.591670 50 6 0 5.058097 0.236928 2.032341 51 1 0 4.196975 0.162623 2.705934 52 1 0 5.754914 -0.557590 2.298991 53 1 0 5.547764 1.191785 2.251115 54 6 0 4.910843 -0.807291 -0.257609 55 1 0 4.586220 -0.711713 -1.291968 56 6 0 5.650340 -2.058631 0.048279 57 1 0 5.123905 -2.935334 -0.331074 58 1 0 5.844078 -2.198992 1.109222 59 17 0 7.269507 -2.092194 -0.773501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679326 0.0699459 0.0624470 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1866.9821371058 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000133 0.000013 -0.000005 Rot= 1.000000 -0.000014 0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95875814 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10431535D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761866 0.000253731 -0.000274835 2 6 0.000594266 -0.000598224 -0.000060408 3 6 0.000361244 0.000206478 -0.000399345 4 6 -0.000370961 0.000598552 0.000128990 5 6 -0.000434706 -0.000656059 -0.000355916 6 6 0.000410912 0.000019447 0.000534026 7 1 0.000040931 0.000022980 0.000168487 8 1 -0.000070504 0.000086331 -0.000432998 9 1 0.000402638 -0.000744487 0.000088766 10 1 0.000543457 0.001121154 0.000465813 11 1 -0.000131181 0.000199155 -0.000195243 12 1 -0.000053038 0.000000859 -0.000291709 13 6 -0.003203450 -0.001380784 0.000907164 14 1 0.000123406 -0.000065928 -0.000221256 15 1 0.001445042 -0.000305209 -0.000680821 16 1 0.000661784 0.000846741 0.000251283 17 6 -0.002022736 -0.001278058 -0.000054934 18 1 0.001226697 0.000995137 -0.000127241 19 1 -0.000320602 0.000303557 0.000356678 20 1 0.000258094 0.000044627 -0.000134635 21 6 0.000858100 -0.000681506 -0.000941210 22 1 -0.000281171 0.000400885 0.000070030 23 1 0.000237812 0.000584849 0.000225697 24 1 -0.000767240 -0.000693491 0.000902980 25 6 0.001724976 -0.000671071 0.000831037 26 1 -0.000252560 0.000217453 0.000067742 27 1 -0.000623317 0.000203707 -0.001031236 28 6 0.001656285 -0.000680503 0.000831929 29 1 -0.000826140 0.000656874 0.000184077 30 1 -0.000804978 -0.000014627 -0.001393468 31 6 0.000411823 0.000135882 0.000295917 32 1 0.000053194 0.000010579 -0.000029396 33 6 0.000074321 0.000290849 -0.000367684 34 6 -0.000056751 0.000863489 0.000179022 35 1 0.000435720 0.000052754 -0.000096027 36 1 -0.000368838 -0.000433579 -0.000038667 37 1 -0.000022958 -0.000351463 0.000190973 38 6 0.000210776 -0.000149439 0.000083819 39 1 0.000054396 0.000161924 0.000037447 40 7 -0.000713865 -0.001369270 -0.001276066 41 1 -0.000175175 0.000850198 0.001554322 42 1 0.000091949 0.000284325 -0.000211410 43 1 -0.000152022 -0.000121758 -0.000093804 44 1 0.000604582 0.000737464 0.000304813 45 1 0.000014117 -0.000091907 -0.000029951 46 6 0.000323099 0.000817015 0.000111979 47 1 0.000034248 0.000029847 0.000129609 48 1 -0.000414501 -0.000907096 -0.000164273 49 6 -0.000313379 0.000546610 0.000067214 50 6 0.000088373 -0.000174939 0.000276532 51 1 0.000159790 0.000061274 -0.000200971 52 1 -0.000012421 0.000086132 -0.000017792 53 1 -0.000084887 -0.000033831 0.000001980 54 6 0.000227752 -0.000352180 -0.000465135 55 1 -0.000096769 0.000188564 0.000161467 56 6 0.000030127 -0.000094636 -0.000007610 57 1 -0.000046084 0.000033193 0.000037388 58 1 0.000070522 -0.000084139 0.000076067 59 17 -0.000048332 0.000021569 0.000070796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003203450 RMS 0.000598349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13690 NET REACTION COORDINATE UP TO THIS POINT = 4.86900 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.366130 0.221350 0.337399 2 6 0 -2.103038 0.130049 -0.682196 3 6 0 -2.284355 -1.109504 -0.201350 4 6 0 -3.178110 -2.073401 -0.940952 5 6 0 -4.616807 -2.128552 -0.359628 6 6 0 -5.304875 -0.806133 -0.547474 7 1 0 -2.577241 0.362934 -1.636757 8 1 0 -3.241082 -1.792360 -1.996362 9 1 0 -2.761264 -3.086091 -0.907129 10 1 0 -5.159320 -2.921159 -0.886062 11 1 0 -4.569854 -2.416335 0.694562 12 1 0 -5.575140 -0.569323 -1.581352 13 6 0 -5.834542 1.581760 -0.093407 14 1 0 -6.155944 1.604518 -1.136869 15 1 0 -6.640287 1.956644 0.540192 16 1 0 -5.011681 2.298123 0.018009 17 6 0 -4.927170 0.121575 1.768339 18 1 0 -3.949213 0.599907 1.878824 19 1 0 -5.616692 0.654641 2.429206 20 1 0 -4.823621 -0.904055 2.120117 21 6 0 -1.674872 -1.640572 1.065105 22 1 0 -1.030352 -2.497869 0.844564 23 1 0 -1.073174 -0.901654 1.593661 24 1 0 -2.439612 -2.002842 1.762620 25 6 0 -1.295857 1.249847 -0.103469 26 1 0 -1.941325 2.131133 0.017633 27 1 0 -0.920809 1.004689 0.892230 28 6 0 -0.104761 1.637125 -1.003289 29 1 0 0.554827 0.771874 -1.099643 30 1 0 -0.481560 1.850182 -2.013967 31 6 0 1.746615 2.762486 0.267988 32 1 0 2.208250 3.700464 0.579307 33 6 0 0.643987 2.843194 -0.491942 34 6 0 0.065772 4.176158 -0.883204 35 1 0 -0.980894 4.268514 -0.572338 36 1 0 0.620221 5.003689 -0.437497 37 1 0 0.081994 4.308650 -1.972459 38 6 0 2.456709 1.527341 0.733943 39 1 0 1.880169 0.625268 0.514012 40 7 0 -8.000946 -1.697822 0.157130 41 1 0 -8.249449 -2.218636 -0.680736 42 1 0 -7.967023 -2.336327 0.952206 43 1 0 -8.715151 -0.988916 0.327842 44 1 0 -7.033001 -1.219411 0.023349 45 1 0 2.556055 1.573131 1.825350 46 6 0 3.856017 1.392496 0.103099 47 1 0 3.748073 1.346169 -0.984526 48 1 0 4.428230 2.300637 0.322311 49 6 0 4.633348 0.195849 0.591309 50 6 0 5.059029 0.237054 2.032102 51 1 0 4.199185 0.163506 2.706315 52 1 0 5.756190 -0.557163 2.298826 53 1 0 5.549018 1.191914 2.249761 54 6 0 4.911067 -0.807390 -0.258114 55 1 0 4.583902 -0.711012 -1.291768 56 6 0 5.650820 -2.058767 0.048813 57 1 0 5.124025 -2.936081 -0.329503 58 1 0 5.845982 -2.197974 1.110423 59 17 0 7.269634 -2.092337 -0.773131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678567 0.0699117 0.0624195 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1866.7103977802 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000179 0.000078 0.000013 Rot= 1.000000 -0.000009 -0.000006 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95882134 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10306056D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684292 -0.000641916 -0.000771742 2 6 0.000975121 0.001196825 -0.000271104 3 6 0.000005171 -0.001140191 0.000331572 4 6 0.000048475 0.000003900 0.000050237 5 6 0.000909165 0.001360207 0.000049409 6 6 -0.000578382 0.001708585 -0.000480623 7 1 -0.000095609 0.000047367 -0.000245193 8 1 -0.000205714 0.000020777 -0.000409437 9 1 -0.000086003 -0.000104135 0.000132440 10 1 -0.000701725 -0.001176737 -0.000660326 11 1 0.000129731 -0.000253467 0.000445775 12 1 0.000453232 -0.000334232 0.000845199 13 6 0.001472430 -0.000809723 -0.001198223 14 1 0.000038727 -0.000013863 0.000232861 15 1 -0.002146894 0.000698762 0.001467252 16 1 -0.000354591 -0.000747512 -0.000244801 17 6 -0.001128529 0.000188230 -0.000375166 18 1 0.000184821 0.000551432 -0.000024993 19 1 -0.000058240 0.000204052 0.000409329 20 1 0.000337559 -0.000684327 0.000368842 21 6 -0.000059784 0.000042636 0.000390703 22 1 0.000375977 -0.000195601 -0.000040965 23 1 -0.000030635 -0.000036984 -0.000038854 24 1 -0.000008561 -0.000158792 -0.000002539 25 6 0.000283849 -0.000165622 -0.000675407 26 1 0.000222506 -0.000370930 -0.000037771 27 1 0.000277347 0.000023506 0.000680136 28 6 -0.000926748 0.000584027 -0.001330289 29 1 0.000314190 -0.000415976 -0.000002565 30 1 0.000575420 -0.000269564 0.001203349 31 6 0.000087284 0.000489643 0.000084236 32 1 -0.000080489 -0.000325141 -0.000126644 33 6 0.000420834 0.000505574 -0.000357814 34 6 0.000614193 -0.000134754 -0.000778516 35 1 -0.000547026 0.000185085 0.000188703 36 1 0.000024828 0.000269406 0.000339487 37 1 0.000040891 -0.000506036 0.000672161 38 6 0.000117643 0.000845825 0.000084435 39 1 -0.000361221 -0.000685986 -0.000145496 40 7 -0.000448509 0.002478527 0.002756049 41 1 0.000110192 -0.001452131 -0.001900577 42 1 0.000066168 0.000022525 -0.000344715 43 1 0.000338143 -0.000269655 0.000255402 44 1 -0.000296028 -0.000453017 -0.000603878 45 1 0.000036015 0.000000993 0.000094870 46 6 -0.000408862 -0.001377862 -0.000158852 47 1 -0.000018720 -0.000055396 -0.000097338 48 1 0.000670004 0.001578803 0.000340939 49 6 0.000325480 -0.000616844 -0.000079591 50 6 0.000224140 0.000013151 -0.000198741 51 1 -0.000186139 0.000015239 0.000056397 52 1 -0.000048816 0.000076144 -0.000124482 53 1 -0.000041653 0.000027389 0.000044385 54 6 -0.000206955 0.000178891 0.000105428 55 1 0.000125876 -0.000048656 0.000195071 56 6 -0.000043797 -0.000024570 0.000227239 57 1 0.000074109 0.000183527 0.000124698 58 1 -0.000158648 -0.000010694 -0.000426169 59 17 0.000033049 -0.000020714 -0.000023795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756049 RMS 0.000623439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13687 NET REACTION COORDINATE UP TO THIS POINT = 5.00587 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.369905 0.220159 0.336771 2 6 0 -2.100219 0.130315 -0.682588 3 6 0 -2.283070 -1.110637 -0.201690 4 6 0 -3.177983 -2.072782 -0.941642 5 6 0 -4.616577 -2.126675 -0.360559 6 6 0 -5.306665 -0.804197 -0.549031 7 1 0 -2.572137 0.363651 -1.637585 8 1 0 -3.244621 -1.792071 -1.999249 9 1 0 -2.762628 -3.085928 -0.907285 10 1 0 -5.158188 -2.924712 -0.888344 11 1 0 -4.569631 -2.414004 0.694859 12 1 0 -5.571177 -0.568926 -1.581474 13 6 0 -5.839063 1.578872 -0.092614 14 1 0 -6.167637 1.600942 -1.132427 15 1 0 -6.656179 1.949577 0.544911 16 1 0 -5.018831 2.294816 0.016250 17 6 0 -4.933590 0.121056 1.768826 18 1 0 -3.964595 0.615839 1.885280 19 1 0 -5.635442 0.635770 2.432199 20 1 0 -4.815471 -0.904980 2.113955 21 6 0 -1.673582 -1.642585 1.065473 22 1 0 -1.031652 -2.501106 0.843897 23 1 0 -1.066754 -0.903579 1.590247 24 1 0 -2.435801 -2.005609 1.768729 25 6 0 -1.291254 1.246577 -0.103677 26 1 0 -1.934071 2.126216 0.025610 27 1 0 -0.910856 0.996147 0.889311 28 6 0 -0.103364 1.637125 -1.005781 29 1 0 0.558805 0.772643 -1.104622 30 1 0 -0.481597 1.850160 -2.014701 31 6 0 1.747111 2.763439 0.267918 32 1 0 2.209209 3.699245 0.580146 33 6 0 0.645505 2.844333 -0.493240 34 6 0 0.067067 4.176881 -0.883029 35 1 0 -0.979789 4.269638 -0.570953 36 1 0 0.620856 5.005861 -0.436446 37 1 0 0.082781 4.305840 -1.971659 38 6 0 2.456919 1.528183 0.734015 39 1 0 1.880430 0.622348 0.515522 40 7 0 -8.002897 -1.694272 0.160384 41 1 0 -8.245274 -2.225026 -0.680372 42 1 0 -7.966033 -2.331949 0.955610 43 1 0 -8.717331 -0.987246 0.329128 44 1 0 -7.036570 -1.216284 0.019037 45 1 0 2.558814 1.574213 1.825727 46 6 0 3.856918 1.392166 0.103234 47 1 0 3.747892 1.345360 -0.984653 48 1 0 4.427953 2.309097 0.321223 49 6 0 4.635140 0.195711 0.591783 50 6 0 5.060349 0.237381 2.032059 51 1 0 4.199972 0.163135 2.706009 52 1 0 5.757977 -0.556261 2.297298 53 1 0 5.549549 1.192676 2.249995 54 6 0 4.911164 -0.807196 -0.257430 55 1 0 4.582930 -0.709427 -1.289781 56 6 0 5.651075 -2.058423 0.049073 57 1 0 5.123511 -2.934505 -0.328163 58 1 0 5.845879 -2.198953 1.109381 59 17 0 7.269864 -2.092209 -0.773003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678783 0.0698774 0.0623958 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1866.3760927116 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000094 -0.000130 0.000059 Rot= 1.000000 -0.000021 -0.000002 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95886120 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10312564D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515497 0.000290970 0.000395428 2 6 0.000733373 -0.000991009 0.000336985 3 6 -0.000076883 0.000222808 0.000139919 4 6 -0.000401596 0.000410807 -0.001172711 5 6 -0.000440913 -0.000595239 -0.000232167 6 6 0.000882148 -0.001015988 0.000375464 7 1 -0.000351039 0.000046818 -0.000500503 8 1 0.000329851 -0.000252408 0.000968190 9 1 -0.000058196 -0.000161088 -0.000004725 10 1 0.000272714 0.000867752 0.000615126 11 1 0.000032776 -0.000136203 -0.000264347 12 1 -0.000264201 0.000342045 -0.000934391 13 6 -0.004808376 0.000427532 0.002209942 14 1 0.000260253 -0.000026065 -0.000883648 15 1 0.002796977 -0.000661690 -0.001501492 16 1 0.000278663 0.000553975 0.000187642 17 6 -0.001563572 -0.000305549 -0.000363119 18 1 0.000130849 0.000490800 0.000046407 19 1 0.000177986 0.000402144 0.000000018 20 1 0.000660090 -0.000761166 0.000482621 21 6 -0.000359431 0.000248585 0.001003934 22 1 0.000594058 -0.000381874 -0.000166226 23 1 -0.000574882 -0.000595519 -0.000191089 24 1 0.000660886 0.000659714 -0.001078933 25 6 0.001603638 -0.000651417 0.000124598 26 1 -0.000509195 0.000652490 -0.000013723 27 1 0.000078839 0.000169550 0.000385111 28 6 0.000257723 0.000416718 -0.000675700 29 1 -0.000172510 0.000156530 0.000080316 30 1 0.000325246 -0.000013355 0.000593128 31 6 -0.000047061 -0.000701224 -0.000083684 32 1 0.000170262 0.000559070 0.000093421 33 6 0.000090983 -0.000171156 -0.000145256 34 6 0.000419586 0.000338721 0.000009130 35 1 -0.000280163 0.000034412 0.000005418 36 1 -0.000176915 -0.000335856 -0.000162945 37 1 -0.000014391 0.000017388 0.000086019 38 6 -0.000119336 -0.000937553 0.000146174 39 1 0.000386368 0.000907843 0.000155623 40 7 -0.000054246 -0.001556699 -0.002412705 41 1 0.000343955 0.001594548 0.002267972 42 1 0.000249433 0.000193193 0.000110352 43 1 -0.000727518 0.000272136 0.000024814 44 1 -0.000070545 -0.000272581 0.000286193 45 1 -0.000211642 0.000054310 -0.000220049 46 6 0.000892147 0.002026181 0.000172666 47 1 0.000095695 -0.000072139 0.000123157 48 1 -0.000958959 -0.002086315 -0.000338303 49 6 -0.000182898 0.000689903 0.000179680 50 6 0.000077712 0.000215669 -0.000021174 51 1 0.000017318 -0.000021745 -0.000019758 52 1 0.000125869 -0.000137059 0.000125346 53 1 -0.000066168 -0.000039478 0.000029694 54 6 0.000173222 -0.000159753 0.000165940 55 1 0.000052877 -0.000176752 -0.000339646 56 6 -0.000004648 0.000328508 -0.000289559 57 1 -0.000128165 -0.000390708 -0.000270189 58 1 0.000035751 0.000060569 0.000370567 59 17 -0.000068302 -0.000044100 -0.000010954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004808376 RMS 0.000738292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13735 NET REACTION COORDINATE UP TO THIS POINT = 5.14322 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.373401 0.220680 0.337708 2 6 0 -2.097159 0.128393 -0.682667 3 6 0 -2.282250 -1.111158 -0.201468 4 6 0 -3.178407 -2.072875 -0.942693 5 6 0 -4.615939 -2.126896 -0.360710 6 6 0 -5.304896 -0.805607 -0.549684 7 1 0 -2.569920 0.361224 -1.639217 8 1 0 -3.242273 -1.791349 -1.997954 9 1 0 -2.764360 -3.086263 -0.908276 10 1 0 -5.160126 -2.921711 -0.885097 11 1 0 -4.566298 -2.414768 0.694724 12 1 0 -5.573998 -0.569334 -1.583489 13 6 0 -5.848872 1.578970 -0.091916 14 1 0 -6.180762 1.597066 -1.132489 15 1 0 -6.651168 1.952601 0.548277 16 1 0 -5.027184 2.296760 0.009790 17 6 0 -4.938657 0.121030 1.769711 18 1 0 -3.979794 0.632065 1.893590 19 1 0 -5.650569 0.621425 2.433701 20 1 0 -4.802423 -0.905703 2.113321 21 6 0 -1.672622 -1.643764 1.065228 22 1 0 -1.023760 -2.499668 0.844192 23 1 0 -1.071797 -0.907027 1.594780 24 1 0 -2.435500 -2.008628 1.760065 25 6 0 -1.286707 1.245197 -0.103475 26 1 0 -1.931282 2.125003 0.028617 27 1 0 -0.900191 0.994690 0.889754 28 6 0 -0.101326 1.638911 -1.007824 29 1 0 0.561392 0.775932 -1.113341 30 1 0 -0.475996 1.859343 -2.011404 31 6 0 1.748300 2.763493 0.267996 32 1 0 2.209222 3.702283 0.580426 33 6 0 0.646879 2.844148 -0.493715 34 6 0 0.067987 4.177015 -0.882822 35 1 0 -0.982024 4.269374 -0.575720 36 1 0 0.618048 5.004405 -0.430844 37 1 0 0.090364 4.303750 -1.970019 38 6 0 2.457833 1.528391 0.733914 39 1 0 1.880865 0.627137 0.513507 40 7 0 -8.002727 -1.692707 0.160920 41 1 0 -8.247315 -2.218028 -0.676604 42 1 0 -7.961080 -2.329520 0.957812 43 1 0 -8.720092 -0.987360 0.332691 44 1 0 -7.036695 -1.217360 0.018167 45 1 0 2.557064 1.574121 1.825175 46 6 0 3.857650 1.393190 0.103391 47 1 0 3.751714 1.346520 -0.984206 48 1 0 4.429689 2.299663 0.324542 49 6 0 4.634489 0.196397 0.591477 50 6 0 5.060534 0.238072 2.031831 51 1 0 4.200040 0.162420 2.705598 52 1 0 5.759835 -0.554881 2.296866 53 1 0 5.548280 1.193689 2.250927 54 6 0 4.911473 -0.807348 -0.257482 55 1 0 4.585289 -0.711277 -1.291093 56 6 0 5.650685 -2.058362 0.048922 57 1 0 5.124108 -2.936385 -0.329300 58 1 0 5.844774 -2.198299 1.109792 59 17 0 7.269876 -2.092478 -0.772786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678150 0.0698544 0.0623775 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1866.1599471587 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000009 0.000050 0.000051 Rot= 1.000000 -0.000014 -0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95893141 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10273006D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497644 -0.001536168 -0.001589145 2 6 0.000673883 0.000372309 -0.000500760 3 6 0.000139271 -0.000759303 0.000043631 4 6 0.000320612 0.000188797 0.000334066 5 6 0.000451135 0.000365792 0.000603238 6 6 -0.000667364 0.002512590 0.000881074 7 1 0.000159949 0.000091220 0.000482573 8 1 0.000011898 0.000042629 -0.000368301 9 1 0.000175680 -0.000288819 -0.000031741 10 1 -0.000207506 -0.000531433 -0.000332389 11 1 -0.000125154 0.000094826 -0.000380722 12 1 0.000379766 -0.000186457 0.000593341 13 6 0.000522533 -0.001139275 -0.001143634 14 1 0.000206639 0.000119843 0.000354113 15 1 -0.001637772 0.000593240 0.001154739 16 1 -0.000055796 -0.000293540 -0.000205142 17 6 -0.001635319 -0.001430883 0.000562054 18 1 0.000572029 0.000719725 -0.000114102 19 1 0.000128172 0.000289597 0.000027247 20 1 0.000269098 0.000638589 -0.000242180 21 6 0.000869170 -0.000949142 -0.001341249 22 1 -0.000410821 0.000412672 -0.000069130 23 1 0.000269049 0.000850827 0.000407859 24 1 -0.000906964 -0.000586997 0.000846011 25 6 0.001461898 -0.000645070 0.000735726 26 1 0.000102958 -0.000108689 -0.000039261 27 1 -0.000762355 0.000329220 -0.001012028 28 6 0.001104581 -0.000082917 0.001376426 29 1 -0.000116232 -0.000091770 0.000299966 30 1 -0.001285834 0.000076531 -0.002057920 31 6 0.000190077 0.000994194 0.000111015 32 1 -0.000273136 -0.000752806 -0.000190156 33 6 0.000477766 0.000399928 0.000875019 34 6 -0.000507003 -0.000454588 0.000996639 35 1 0.000664546 -0.000251759 -0.000315272 36 1 0.000154694 0.000177591 -0.000209251 37 1 -0.000120559 0.000635979 -0.000843969 38 6 0.000438818 0.000904182 -0.000170710 39 1 -0.000465516 -0.000914539 -0.000190620 40 7 -0.000478455 0.000577980 0.001812448 41 1 -0.000480207 -0.001091943 -0.000898343 42 1 -0.000076461 0.000313096 -0.000807222 43 1 0.000534960 -0.000138391 0.000005737 44 1 0.000160256 0.000609308 0.000213259 45 1 0.000044567 -0.000016444 0.000182212 46 6 -0.000710769 -0.001981031 -0.000064741 47 1 -0.000181060 0.000094564 -0.000204260 48 1 0.000985306 0.002199072 0.000345611 49 6 0.000323655 -0.000551068 -0.000073052 50 6 0.000039967 -0.000137922 0.000020492 51 1 0.000086165 -0.000065269 0.000015671 52 1 -0.000136429 0.000083366 0.000023605 53 1 -0.000027231 0.000064687 -0.000045609 54 6 -0.000206662 0.000338196 0.000011778 55 1 -0.000051130 0.000046447 -0.000021679 56 6 -0.000092133 -0.000584005 -0.000147199 57 1 0.000156095 0.000468978 0.000124480 58 1 0.000059804 -0.000036015 0.000137688 59 17 -0.000019486 0.000000266 0.000032069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512590 RMS 0.000668351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13496 NET REACTION COORDINATE UP TO THIS POINT = 5.27818 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375464 0.219049 0.337363 2 6 0 -2.093808 0.127658 -0.682828 3 6 0 -2.280632 -1.111944 -0.201685 4 6 0 -3.177568 -2.071626 -0.943017 5 6 0 -4.615706 -2.125935 -0.360988 6 6 0 -5.307242 -0.803858 -0.548597 7 1 0 -2.567123 0.363914 -1.636414 8 1 0 -3.240065 -1.787961 -1.997448 9 1 0 -2.762112 -3.085465 -0.911224 10 1 0 -5.159310 -2.921222 -0.886572 11 1 0 -4.568278 -2.416052 0.691927 12 1 0 -5.576313 -0.568107 -1.581611 13 6 0 -5.854351 1.577286 -0.091841 14 1 0 -6.195916 1.594432 -1.127992 15 1 0 -6.655668 1.952672 0.554928 16 1 0 -5.032093 2.294677 -0.001090 17 6 0 -4.943358 0.120466 1.770955 18 1 0 -3.996147 0.654415 1.901598 19 1 0 -5.668012 0.604296 2.434065 20 1 0 -4.787020 -0.904412 2.107846 21 6 0 -1.672643 -1.646272 1.063789 22 1 0 -1.018952 -2.495961 0.840410 23 1 0 -1.081442 -0.906291 1.601117 24 1 0 -2.437277 -2.019592 1.753282 25 6 0 -1.281809 1.243231 -0.102931 26 1 0 -1.925656 2.122858 0.032757 27 1 0 -0.898426 0.989447 0.886558 28 6 0 -0.098579 1.639515 -1.008527 29 1 0 0.564857 0.776595 -1.112942 30 1 0 -0.484999 1.854826 -2.017490 31 6 0 1.748455 2.764171 0.267803 32 1 0 2.210203 3.698668 0.581578 33 6 0 0.648580 2.846125 -0.493923 34 6 0 0.069259 4.177816 -0.883625 35 1 0 -0.979579 4.271014 -0.577050 36 1 0 0.620372 5.006656 -0.433939 37 1 0 0.089620 4.306779 -1.971677 38 6 0 2.457209 1.528636 0.732782 39 1 0 1.881134 0.623633 0.511333 40 7 0 -8.003735 -1.691598 0.162331 41 1 0 -8.251096 -2.221140 -0.673860 42 1 0 -7.960201 -2.325979 0.959186 43 1 0 -8.719359 -0.986151 0.333957 44 1 0 -7.038034 -1.211833 0.021033 45 1 0 2.555057 1.574346 1.824334 46 6 0 3.858463 1.392667 0.103606 47 1 0 3.750842 1.346196 -0.984362 48 1 0 4.428873 2.310442 0.323315 49 6 0 4.636231 0.196148 0.591673 50 6 0 5.061031 0.238121 2.032063 51 1 0 4.200538 0.161278 2.705651 52 1 0 5.760755 -0.553843 2.297641 53 1 0 5.547037 1.194988 2.251423 54 6 0 4.911655 -0.807120 -0.257468 55 1 0 4.586723 -0.711960 -1.291702 56 6 0 5.650818 -2.058677 0.049242 57 1 0 5.124033 -2.934256 -0.329417 58 1 0 5.844744 -2.197614 1.110741 59 17 0 7.269861 -2.092448 -0.772495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677797 0.0698297 0.0623576 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1865.9250048836 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000229 0.000068 -0.000041 Rot= 1.000000 -0.000004 -0.000002 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95900165 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10466289D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001151983 0.001639333 0.000880363 2 6 0.000995584 0.000367829 0.000517640 3 6 -0.000040531 0.000028073 -0.000325932 4 6 0.000211001 -0.000269414 0.000267935 5 6 -0.000049294 0.000554555 -0.000971129 6 6 0.000605080 -0.001068950 -0.000847153 7 1 -0.000308740 0.000014271 -0.000545872 8 1 -0.000213731 0.000022616 -0.000588260 9 1 -0.000253889 0.000124479 0.000054479 10 1 -0.000098424 -0.000130437 -0.000273327 11 1 0.000119284 -0.000078111 0.000836349 12 1 0.000194801 -0.000088719 0.000065653 13 6 -0.001393822 -0.000797827 0.000845285 14 1 0.000052238 -0.000148500 -0.000540567 15 1 0.000413189 -0.000089814 -0.000075427 16 1 0.000163309 0.000078990 0.000165290 17 6 -0.000941726 -0.000006885 -0.000063928 18 1 -0.000215425 -0.000010825 -0.000256546 19 1 0.000155726 0.000005785 -0.000008297 20 1 0.000394966 0.000178992 0.000179468 21 6 0.000209816 -0.000003091 -0.000257669 22 1 0.000323615 -0.000224794 -0.000013050 23 1 0.000271642 0.000306029 0.000120300 24 1 -0.000573490 -0.000541207 0.000566661 25 6 0.000324454 -0.000379792 -0.000725983 26 1 -0.000072870 -0.000037405 -0.000138728 27 1 0.000479002 -0.000061530 0.001136640 28 6 -0.000957601 0.000233132 -0.002366039 29 1 -0.000173144 0.000209834 -0.000044908 30 1 0.001325700 -0.000318202 0.002427189 31 6 0.000555845 -0.000773732 0.000112990 32 1 0.000380202 0.001067311 0.000305402 33 6 -0.000913239 -0.000202583 -0.000782758 34 6 0.000281655 0.000603343 0.000173861 35 1 -0.000022247 -0.000236164 0.000076335 36 1 -0.000105981 -0.000175615 -0.000179494 37 1 0.000026769 0.000186273 -0.000235655 38 6 0.000068078 -0.001112223 -0.000198030 39 1 0.000276748 0.000722861 0.000206774 40 7 0.000256241 0.000548778 0.000007492 41 1 0.000226927 0.000025226 0.000120027 42 1 -0.000067384 -0.000366945 0.000282187 43 1 -0.000477905 0.000300804 0.000165437 44 1 -0.000233108 -0.000337433 -0.000296989 45 1 0.000077918 -0.000127891 0.000108219 46 6 0.000892094 0.002595164 0.000355373 47 1 0.000028778 0.000017796 0.000092144 48 1 -0.001108472 -0.002492654 -0.000482241 49 6 -0.000204731 0.000621594 0.000093917 50 6 0.000134777 0.000165306 0.000160167 51 1 0.000004833 -0.000053831 -0.000041918 52 1 0.000062184 -0.000035509 0.000069331 53 1 -0.000081927 -0.000196981 -0.000089485 54 6 0.000291746 -0.000333766 -0.000285023 55 1 -0.000115579 0.000195796 0.000131616 56 6 0.000272836 0.000595691 0.000401367 57 1 -0.000271827 -0.000543957 -0.000135409 58 1 -0.000006342 -0.000133411 -0.000201098 59 17 -0.000023624 -0.000031663 0.000045022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595164 RMS 0.000581838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13476 NET REACTION COORDINATE UP TO THIS POINT = 5.41293 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.380126 0.220401 0.338377 2 6 0 -2.091872 0.127741 -0.682147 3 6 0 -2.280483 -1.112046 -0.202279 4 6 0 -3.177289 -2.071698 -0.943823 5 6 0 -4.615610 -2.125613 -0.362456 6 6 0 -5.305792 -0.804456 -0.550181 7 1 0 -2.565725 0.364383 -1.636445 8 1 0 -3.243373 -1.789758 -2.001313 9 1 0 -2.764234 -3.085455 -0.911009 10 1 0 -5.157786 -2.923605 -0.889505 11 1 0 -4.567090 -2.413575 0.693490 12 1 0 -5.572101 -0.568478 -1.582624 13 6 0 -5.858442 1.575487 -0.090726 14 1 0 -6.205243 1.589233 -1.126171 15 1 0 -6.656322 1.953950 0.560627 16 1 0 -5.033834 2.291241 -0.006024 17 6 0 -4.947687 0.121488 1.771331 18 1 0 -4.013349 0.678177 1.907347 19 1 0 -5.686401 0.582520 2.436801 20 1 0 -4.766242 -0.902140 2.100615 21 6 0 -1.671946 -1.647505 1.063671 22 1 0 -1.010249 -2.490178 0.837159 23 1 0 -1.085862 -0.902164 1.603683 24 1 0 -2.433856 -2.035349 1.754767 25 6 0 -1.279076 1.241861 -0.102750 26 1 0 -1.921686 2.121877 0.032605 27 1 0 -0.891001 0.990526 0.889360 28 6 0 -0.098352 1.638709 -1.010085 29 1 0 0.563274 0.776765 -1.117642 30 1 0 -0.478875 1.858947 -2.012625 31 6 0 1.750518 2.765082 0.268670 32 1 0 2.209337 3.706659 0.583231 33 6 0 0.648648 2.845033 -0.494633 34 6 0 0.069592 4.178097 -0.884511 35 1 0 -0.976207 4.270468 -0.568560 36 1 0 0.626300 5.006027 -0.442972 37 1 0 0.080430 4.310577 -1.973518 38 6 0 2.459519 1.528773 0.733845 39 1 0 1.882239 0.628527 0.511518 40 7 0 -8.004097 -1.689939 0.163938 41 1 0 -8.249597 -2.225124 -0.671832 42 1 0 -7.957508 -2.322218 0.962992 43 1 0 -8.720570 -0.984290 0.333676 44 1 0 -7.039966 -1.211865 0.016737 45 1 0 2.557028 1.572357 1.825203 46 6 0 3.858612 1.394019 0.103530 47 1 0 3.751945 1.348693 -0.984071 48 1 0 4.432242 2.296524 0.324384 49 6 0 4.634834 0.196640 0.591468 50 6 0 5.061502 0.238201 2.032011 51 1 0 4.201427 0.158308 2.706680 52 1 0 5.762997 -0.552847 2.296985 53 1 0 5.546761 1.194799 2.250811 54 6 0 4.911709 -0.807235 -0.257629 55 1 0 4.583875 -0.710167 -1.290438 56 6 0 5.651247 -2.058450 0.049616 57 1 0 5.124429 -2.937433 -0.327896 58 1 0 5.846237 -2.198408 1.110444 59 17 0 7.270080 -2.092599 -0.772454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677319 0.0698096 0.0623431 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1865.6505458602 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000050 -0.000030 0.000032 Rot= 1.000000 -0.000013 -0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95900504 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10348235D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290175 -0.002580835 -0.001169989 2 6 0.000396356 -0.000041911 0.000006076 3 6 -0.000150012 -0.000451297 0.000303551 4 6 -0.000411893 0.000535600 -0.001341747 5 6 0.000087756 -0.000720426 0.000380462 6 6 -0.000167205 0.001793156 0.001726990 7 1 0.000048284 -0.000019504 -0.000019748 8 1 0.000315914 -0.000234945 0.001080921 9 1 0.000185919 -0.000341447 0.000009268 10 1 0.000276444 0.000841958 0.000553030 11 1 -0.000107541 -0.000017833 -0.000758170 12 1 -0.000102958 0.000198573 -0.000634350 13 6 -0.002495840 0.000480309 0.000329937 14 1 0.000156182 0.000117296 0.000074607 15 1 0.000950041 -0.000240358 -0.000698298 16 1 -0.000029911 0.000139885 0.000092877 17 6 -0.000932337 -0.000008340 0.000464416 18 1 -0.000799145 -0.000267679 -0.000255608 19 1 0.000671822 -0.000134543 -0.000196471 20 1 0.000253728 0.000554643 0.000151035 21 6 -0.000393944 0.000106723 0.001323148 22 1 0.000439848 -0.000197055 -0.000041521 23 1 -0.000648470 -0.000875202 -0.000325075 24 1 0.000985332 0.000828265 -0.001282645 25 6 0.001126094 -0.000387850 0.001040465 26 1 -0.000344322 0.000132879 0.000052372 27 1 -0.000533717 0.000183650 -0.000956544 28 6 0.000694047 0.000625608 0.001185536 29 1 0.000652263 -0.000557442 0.000044820 30 1 -0.000795458 0.000111641 -0.001432886 31 6 -0.000594798 0.001960173 -0.000226845 32 1 -0.000679606 -0.002103146 -0.000609319 33 6 0.001772373 0.000466115 0.000316202 34 6 0.000121545 -0.000287237 -0.000629710 35 1 -0.000213464 0.000235645 0.000082491 36 1 0.000065809 0.000328416 0.000559224 37 1 0.000045012 -0.000596136 0.000451460 38 6 0.000110578 0.001548221 -0.000066607 39 1 -0.000564681 -0.001036333 -0.000269230 40 7 -0.000453800 -0.001033581 -0.001452457 41 1 0.000177288 0.001029627 0.001654576 42 1 -0.000115360 0.000044810 -0.000004850 43 1 -0.000244786 -0.000064491 -0.000000154 44 1 0.000284488 0.000151707 0.000176772 45 1 0.000153854 0.000026285 0.000266803 46 6 -0.001068360 -0.003397036 -0.000359766 47 1 -0.000104654 -0.000037741 -0.000203046 48 1 0.001585204 0.003693233 0.000718746 49 6 0.000453878 -0.000936127 -0.000123364 50 6 -0.000325110 -0.000334248 0.000057603 51 1 0.000308430 0.000129639 -0.000218908 52 1 -0.000080838 0.000064067 -0.000133153 53 1 -0.000018823 0.000224975 0.000119780 54 6 -0.000235599 0.000350565 0.000503015 55 1 0.000062047 -0.000146970 -0.000175137 56 6 -0.000380711 -0.000753890 -0.000425020 57 1 0.000335553 0.000827548 0.000231236 58 1 -0.000042744 0.000090496 0.000071889 59 17 0.000029822 -0.000018104 -0.000018690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693233 RMS 0.000780582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13748 NET REACTION COORDINATE UP TO THIS POINT = 5.55042 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.380747 0.218792 0.338013 2 6 0 -2.090298 0.127216 -0.682345 3 6 0 -2.280135 -1.112655 -0.202077 4 6 0 -3.177902 -2.071955 -0.944676 5 6 0 -4.615188 -2.124944 -0.362587 6 6 0 -5.306174 -0.803430 -0.549469 7 1 0 -2.563536 0.363016 -1.637902 8 1 0 -3.241705 -1.790229 -2.000425 9 1 0 -2.765534 -3.086369 -0.910850 10 1 0 -5.159275 -2.915780 -0.889052 11 1 0 -4.567387 -2.414408 0.691893 12 1 0 -5.574123 -0.568269 -1.584325 13 6 0 -5.864454 1.574398 -0.091092 14 1 0 -6.216733 1.584890 -1.124955 15 1 0 -6.650681 1.957972 0.564310 16 1 0 -5.037439 2.291205 -0.013348 17 6 0 -4.951312 0.121615 1.771605 18 1 0 -4.030975 0.698280 1.913677 19 1 0 -5.700778 0.562216 2.438731 20 1 0 -4.745819 -0.899809 2.096897 21 6 0 -1.670770 -1.648459 1.063842 22 1 0 -0.996565 -2.483379 0.835843 23 1 0 -1.095466 -0.904220 1.611707 24 1 0 -2.432290 -2.046402 1.744225 25 6 0 -1.276480 1.240880 -0.102490 26 1 0 -1.920982 2.120760 0.033870 27 1 0 -0.888515 0.988769 0.887672 28 6 0 -0.096238 1.640269 -1.010443 29 1 0 0.571608 0.778569 -1.120584 30 1 0 -0.478428 1.861565 -2.013387 31 6 0 1.749564 2.765192 0.267531 32 1 0 2.212941 3.695793 0.581119 33 6 0 0.650887 2.846998 -0.495311 34 6 0 0.070415 4.178839 -0.884263 35 1 0 -0.975489 4.270367 -0.564512 36 1 0 0.627431 5.009099 -0.443422 37 1 0 0.077551 4.308227 -1.973390 38 6 0 2.458327 1.528958 0.733398 39 1 0 1.880851 0.622538 0.515188 40 7 0 -8.003588 -1.689448 0.164604 41 1 0 -8.256017 -2.219472 -0.665835 42 1 0 -7.954030 -2.319943 0.965441 43 1 0 -8.721438 -0.984517 0.337428 44 1 0 -7.038701 -1.210456 0.015457 45 1 0 2.561630 1.574337 1.825818 46 6 0 3.859139 1.392996 0.103391 47 1 0 3.749750 1.346433 -0.984875 48 1 0 4.429860 2.313944 0.321682 49 6 0 4.637237 0.196168 0.592018 50 6 0 5.061874 0.237784 2.032181 51 1 0 4.202241 0.159065 2.705320 52 1 0 5.763767 -0.552482 2.296783 53 1 0 5.545375 1.195847 2.251845 54 6 0 4.911653 -0.807099 -0.256890 55 1 0 4.582579 -0.710079 -1.289597 56 6 0 5.650887 -2.058685 0.049457 57 1 0 5.123370 -2.933399 -0.328480 58 1 0 5.845023 -2.199520 1.109858 59 17 0 7.269879 -2.092709 -0.772301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676930 0.0697954 0.0623313 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1865.5227449412 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000048 0.000090 0.000012 Rot= 1.000000 -0.000008 -0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95902902 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10296789D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001099595 0.000640615 0.000238339 2 6 0.000355172 -0.000416424 -0.000237703 3 6 0.000273773 -0.000079638 -0.000015321 4 6 0.000348934 0.000231262 0.000203492 5 6 0.000623118 0.001615944 0.000657619 6 6 0.000055068 -0.000011049 -0.001124886 7 1 0.000201054 0.000046127 0.000411474 8 1 0.000092231 0.000047624 -0.000022117 9 1 0.000148126 -0.000123622 -0.000042753 10 1 -0.000800899 -0.001537367 -0.000753852 11 1 -0.000040334 -0.000120223 -0.000126977 12 1 0.000314933 -0.000078381 0.000918003 13 6 0.001211755 -0.000050496 -0.000706153 14 1 0.000045257 0.000247766 0.000337704 15 1 -0.001370593 0.000144039 0.000707217 16 1 -0.000687220 -0.000810518 -0.000327775 17 6 -0.000468669 -0.001013119 0.000760487 18 1 -0.000372964 0.000013437 -0.000211040 19 1 0.000453100 -0.000050525 -0.000289724 20 1 -0.000060608 0.001168293 -0.000133417 21 6 0.000505497 -0.001311183 -0.001082272 22 1 -0.000597375 0.000551366 0.000102586 23 1 0.000081719 0.000626764 0.000335582 24 1 -0.000159632 -0.000148814 0.000213246 25 6 0.000549407 0.000191150 -0.000108693 26 1 0.000196413 -0.000316929 -0.000021591 27 1 -0.000168704 -0.000049825 -0.000025600 28 6 0.001745894 -0.000903786 0.000303888 29 1 -0.001235950 0.001157147 0.000316327 30 1 -0.000503126 -0.000132893 -0.000769006 31 6 0.000600622 -0.002794349 0.000209644 32 1 0.000937691 0.002792694 0.000699285 33 6 -0.000854385 0.000016066 -0.000852732 34 6 -0.000092927 0.000721961 0.000079665 35 1 0.000438236 0.000162399 -0.000180986 36 1 -0.000390643 -0.000474103 -0.000048975 37 1 0.000060439 -0.000273048 0.000359232 38 6 -0.000172069 -0.001490778 0.000555426 39 1 0.000759354 0.001387756 0.000219186 40 7 -0.000236112 0.002248713 0.002746182 41 1 -0.000311676 -0.001781100 -0.001980900 42 1 -0.000157330 -0.000019193 -0.000541208 43 1 0.000639806 -0.000248933 0.000137892 44 1 -0.000242657 -0.000048588 0.000031999 45 1 -0.000436345 0.000096147 -0.000693959 46 6 0.001386355 0.003489247 0.000173921 47 1 0.000230200 -0.000071165 0.000358486 48 1 -0.001804774 -0.003873172 -0.000680208 49 6 -0.000400297 0.001168539 0.000142939 50 6 0.000589785 0.000479206 -0.000094515 51 1 -0.000398198 -0.000166394 0.000281046 52 1 0.000064775 -0.000082118 0.000101234 53 1 -0.000021611 -0.000211781 -0.000040720 54 6 0.000156426 -0.000302637 -0.000346124 55 1 0.000169485 -0.000122267 0.000002890 56 6 0.000232343 0.000775548 -0.000099768 57 1 -0.000384900 -0.000887473 -0.000421558 58 1 0.000065441 0.000032811 0.000362151 59 17 -0.000062813 -0.000050731 0.000013393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873172 RMS 0.000818126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13284 NET REACTION COORDINATE UP TO THIS POINT = 5.68325 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.382999 0.218287 0.338144 2 6 0 -2.088409 0.126510 -0.682460 3 6 0 -2.279001 -1.113017 -0.202021 4 6 0 -3.176767 -2.071292 -0.944570 5 6 0 -4.614948 -2.124236 -0.363187 6 6 0 -5.306834 -0.803130 -0.550024 7 1 0 -2.561018 0.364604 -1.636143 8 1 0 -3.237714 -1.787617 -1.998545 9 1 0 -2.762700 -3.086039 -0.912398 10 1 0 -5.158826 -2.922656 -0.890074 11 1 0 -4.568181 -2.416434 0.689305 12 1 0 -5.572300 -0.565946 -1.581761 13 6 0 -5.866588 1.574072 -0.091120 14 1 0 -6.229754 1.585433 -1.119419 15 1 0 -6.653162 1.958216 0.571303 16 1 0 -5.038462 2.285240 -0.025785 17 6 0 -4.953285 0.121631 1.771953 18 1 0 -4.047480 0.720470 1.919794 19 1 0 -5.713027 0.544113 2.438754 20 1 0 -4.726654 -0.895414 2.093034 21 6 0 -1.670474 -1.650040 1.062788 22 1 0 -0.984751 -2.474423 0.833736 23 1 0 -1.112503 -0.900990 1.623428 24 1 0 -2.433843 -2.061435 1.730731 25 6 0 -1.274574 1.240348 -0.102292 26 1 0 -1.918797 2.119087 0.037275 27 1 0 -0.889150 0.984531 0.885244 28 6 0 -0.094501 1.640165 -1.011013 29 1 0 0.566218 0.779139 -1.118124 30 1 0 -0.484442 1.855148 -2.018508 31 6 0 1.751416 2.765033 0.267872 32 1 0 2.211067 3.707529 0.581756 33 6 0 0.651267 2.846400 -0.496401 34 6 0 0.070796 4.178835 -0.883800 35 1 0 -0.973878 4.275049 -0.568969 36 1 0 0.624973 5.006178 -0.437641 37 1 0 0.085055 4.303684 -1.971934 38 6 0 2.459655 1.529123 0.733762 39 1 0 1.881417 0.630072 0.512778 40 7 0 -8.005265 -1.687805 0.166491 41 1 0 -8.255200 -2.227879 -0.665713 42 1 0 -7.954834 -2.317021 0.966807 43 1 0 -8.719518 -0.981971 0.338325 44 1 0 -7.040504 -1.210563 0.014956 45 1 0 2.558463 1.573850 1.824886 46 6 0 3.859025 1.394161 0.103276 47 1 0 3.752653 1.347638 -0.984372 48 1 0 4.431030 2.299899 0.324283 49 6 0 4.635766 0.197028 0.591593 50 6 0 5.061945 0.238573 2.032193 51 1 0 4.201659 0.156279 2.705937 52 1 0 5.765399 -0.550821 2.296578 53 1 0 5.543738 1.196620 2.252823 54 6 0 4.911890 -0.807296 -0.257263 55 1 0 4.585772 -0.711571 -1.290803 56 6 0 5.650569 -2.058563 0.049305 57 1 0 5.123873 -2.936396 -0.329691 58 1 0 5.844508 -2.198103 1.110874 59 17 0 7.269954 -2.092788 -0.772090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677130 0.0697836 0.0623225 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1865.4532600097 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000118 -0.000080 0.000015 Rot= 1.000000 -0.000011 0.000003 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95905542 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10562344D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660603 0.000422121 0.000234555 2 6 0.000675660 0.000074102 0.000414265 3 6 0.000396708 0.000251760 -0.000241696 4 6 0.000499860 -0.000445979 0.000622488 5 6 -0.000571059 -0.001213203 -0.001618592 6 6 0.000590536 -0.000578932 0.000581618 7 1 -0.000324089 -0.000026330 -0.000463905 8 1 -0.000253718 0.000118433 -0.000906318 9 1 -0.000269856 0.000318460 0.000037105 10 1 0.000659817 0.001368509 0.000535303 11 1 0.000074919 0.000029320 0.000766201 12 1 -0.000247095 0.000118343 -0.001027244 13 6 -0.002642784 -0.000761680 0.001703239 14 1 -0.000161840 -0.000227085 -0.000887964 15 1 0.001307217 -0.000347494 -0.000850159 16 1 0.000655186 0.000973674 0.000387786 17 6 -0.000447635 0.000152714 0.000348634 18 1 -0.000520179 -0.000390154 -0.000366112 19 1 0.000195934 -0.000076669 -0.000026133 20 1 0.000063174 0.000581569 -0.000010684 21 6 0.000561639 -0.000248690 -0.000800117 22 1 -0.000264138 0.000383408 0.000158749 23 1 0.000126617 0.000115394 -0.000051165 24 1 -0.000551812 -0.000716054 0.000944656 25 6 -0.000051904 -0.000097700 -0.001005451 26 1 -0.000064524 0.000032908 -0.000135249 27 1 0.000744061 -0.000166930 0.001393173 28 6 -0.002474693 0.000915106 -0.002061009 29 1 0.001240684 -0.001151178 -0.000206553 30 1 0.001276397 -0.000158108 0.002364071 31 6 0.000388180 0.002922204 0.000269008 32 1 -0.000940604 -0.002646859 -0.000604791 33 6 0.000635183 0.000184315 0.000611091 34 6 0.000944056 -0.000400018 0.000089048 35 1 -0.000968630 -0.000384962 0.000095987 36 1 0.000420211 0.000341241 -0.000153916 37 1 -0.000093435 0.000579475 -0.000450774 38 6 0.000601475 0.001757916 -0.000128099 39 1 -0.000695040 -0.001511493 -0.000355380 40 7 0.000422860 -0.001691716 -0.002267722 41 1 0.000333826 0.001628115 0.002009879 42 1 -0.000077807 -0.000312476 0.000567262 43 1 -0.000947050 0.000530607 -0.000039847 44 1 -0.000065743 -0.000039530 0.000138079 45 1 0.000060513 0.000033821 0.000310973 46 6 -0.000685495 -0.002575209 -0.000156067 47 1 -0.000123327 0.000059046 -0.000147356 48 1 0.001167198 0.002548354 0.000435657 49 6 0.000358055 -0.000703679 -0.000228786 50 6 -0.000314090 -0.000192089 0.000022759 51 1 0.000195614 0.000016281 -0.000094625 52 1 -0.000050768 0.000046377 -0.000072950 53 1 0.000038785 0.000135560 0.000009462 54 6 -0.000204810 0.000487646 0.000201763 55 1 -0.000096109 0.000094604 -0.000086643 56 6 -0.000045122 -0.000621876 0.000172605 57 1 0.000212917 0.000541767 0.000254062 58 1 -0.000032212 -0.000065930 -0.000271159 59 17 -0.000001113 -0.000011128 0.000036988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922204 RMS 0.000821611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13336 NET REACTION COORDINATE UP TO THIS POINT = 5.81661 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.386604 0.219122 0.338992 2 6 0 -2.086646 0.126053 -0.681374 3 6 0 -2.278707 -1.112792 -0.202133 4 6 0 -3.175475 -2.070928 -0.945404 5 6 0 -4.614284 -2.125131 -0.364461 6 6 0 -5.305081 -0.803736 -0.550199 7 1 0 -2.560332 0.364623 -1.635273 8 1 0 -3.239696 -1.787929 -2.002113 9 1 0 -2.762670 -3.085197 -0.913514 10 1 0 -5.157776 -2.918719 -0.892498 11 1 0 -4.567547 -2.416810 0.689600 12 1 0 -5.574472 -0.566571 -1.583569 13 6 0 -5.871437 1.573322 -0.090326 14 1 0 -6.243280 1.580316 -1.117969 15 1 0 -6.647523 1.961997 0.576201 16 1 0 -5.040375 2.286454 -0.035354 17 6 0 -4.956378 0.123436 1.772637 18 1 0 -4.063928 0.742548 1.922674 19 1 0 -5.725848 0.525863 2.441598 20 1 0 -4.706398 -0.889640 2.088346 21 6 0 -1.670800 -1.651136 1.062019 22 1 0 -0.976491 -2.464763 0.828965 23 1 0 -1.122885 -0.896898 1.628654 24 1 0 -2.430684 -2.081715 1.730219 25 6 0 -1.272745 1.239645 -0.102217 26 1 0 -1.916212 2.119217 0.033311 27 1 0 -0.881516 0.989531 0.890477 28 6 0 -0.094681 1.638747 -1.011276 29 1 0 0.572959 0.777101 -1.117402 30 1 0 -0.477205 1.856416 -2.013953 31 6 0 1.751632 2.766594 0.267994 32 1 0 2.214170 3.698728 0.582472 33 6 0 0.651973 2.847541 -0.496010 34 6 0 0.071450 4.179665 -0.884730 35 1 0 -0.979316 4.270564 -0.573950 36 1 0 0.623258 5.009166 -0.436776 37 1 0 0.087386 4.306755 -1.972654 38 6 0 2.459242 1.530067 0.732398 39 1 0 1.883828 0.623772 0.507971 40 7 0 -8.005374 -1.687835 0.167188 41 1 0 -8.259072 -2.224020 -0.661403 42 1 0 -7.953881 -2.315474 0.969226 43 1 0 -8.721334 -0.981541 0.339833 44 1 0 -7.041121 -1.211358 0.016195 45 1 0 2.553860 1.574148 1.823788 46 6 0 3.860621 1.393364 0.104215 47 1 0 3.754614 1.348134 -0.983422 48 1 0 4.431945 2.305392 0.325593 49 6 0 4.636833 0.196636 0.591623 50 6 0 5.062040 0.238106 2.032189 51 1 0 4.201894 0.152613 2.706304 52 1 0 5.767054 -0.550160 2.295502 53 1 0 5.542075 1.197229 2.253252 54 6 0 4.911909 -0.806998 -0.257437 55 1 0 4.587552 -0.711626 -1.291582 56 6 0 5.650983 -2.058917 0.049569 57 1 0 5.123934 -2.935383 -0.329257 58 1 0 5.844775 -2.198692 1.110877 59 17 0 7.270016 -2.092989 -0.772073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676299 0.0697666 0.0623074 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1865.1829478813 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000003 0.000036 -0.000013 Rot= 1.000000 -0.000005 -0.000001 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95911595 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10537014D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178499 -0.001776115 -0.000853528 2 6 0.000345829 0.000588635 -0.000071599 3 6 -0.000197217 -0.000690369 0.000232407 4 6 -0.000439697 0.000154043 -0.001034427 5 6 0.000614715 0.000505620 0.000161130 6 6 -0.000709854 0.001664914 0.000363585 7 1 0.000043573 -0.000049578 -0.000064190 8 1 0.000159062 -0.000152908 0.000741124 9 1 0.000105417 -0.000178747 0.000030567 10 1 -0.000136210 -0.000206345 -0.000152341 11 1 -0.000025141 0.000023496 -0.000153177 12 1 0.000318463 -0.000200720 0.000443852 13 6 -0.000514749 0.000107626 -0.000965216 14 1 0.000233792 -0.000017749 0.000542616 15 1 -0.000449288 0.000225046 0.000284288 16 1 -0.000524122 -0.000450028 0.000148137 17 6 -0.000184455 0.000569690 0.000393038 18 1 -0.000836087 -0.000646753 -0.000215335 19 1 0.000444071 -0.000140325 -0.000172818 20 1 -0.000019725 0.000546834 0.000003509 21 6 -0.001119812 -0.000125120 0.001786983 22 1 0.000735796 -0.000384778 0.000029077 23 1 -0.000357254 -0.000822426 -0.000405080 24 1 0.001253876 0.000982881 -0.001290106 25 6 0.001283314 -0.000368125 0.001809457 26 1 -0.000277936 0.000092428 0.000158184 27 1 -0.000961557 0.000206495 -0.001769215 28 6 0.002536769 -0.000329845 0.001171607 29 1 -0.000862236 0.001034652 0.000004114 30 1 -0.000561294 0.000144402 -0.001247562 31 6 -0.000740151 -0.001997235 -0.001003784 32 1 0.000595048 0.002024540 0.000510434 33 6 -0.000126953 -0.000315108 0.000058608 34 6 -0.001353172 0.000013955 0.000887627 35 1 0.001663508 -0.000167909 -0.000419380 36 1 -0.000220566 -0.000288173 -0.000250370 37 1 0.000050582 0.000374793 -0.000463531 38 6 -0.000502867 -0.001907527 -0.000755633 39 1 0.000530981 0.001526249 0.000443579 40 7 -0.000515464 0.000881909 0.001192108 41 1 -0.000051807 -0.000526030 -0.000693379 42 1 -0.000211340 -0.000324828 0.000101019 43 1 0.000269008 -0.000153849 -0.000031561 44 1 0.000173039 0.000259968 -0.000163788 45 1 0.000314995 -0.000172422 0.000419801 46 6 0.000002845 0.001007029 0.000283622 47 1 -0.000122379 0.000024815 -0.000239684 48 1 -0.000048605 -0.000252945 -0.000088375 49 6 0.000046342 -0.000067706 0.000229272 50 6 -0.000229891 -0.000254366 0.000287642 51 1 0.000340540 0.000124169 -0.000292730 52 1 0.000027176 0.000038504 0.000004820 53 1 -0.000076718 -0.000045699 0.000031145 54 6 0.000416109 -0.000391907 0.000027793 55 1 -0.000179821 0.000178900 -0.000017853 56 6 -0.000084003 0.000203438 0.000079834 57 1 -0.000034600 -0.000029417 0.000024985 58 1 -0.000006158 -0.000043040 -0.000110189 59 17 -0.000002221 -0.000026937 0.000038891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536769 RMS 0.000660125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12956 NET REACTION COORDINATE UP TO THIS POINT = 5.94617 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387518 0.216621 0.337851 2 6 0 -2.084991 0.127072 -0.682075 3 6 0 -2.277369 -1.113574 -0.202034 4 6 0 -3.175517 -2.071318 -0.946272 5 6 0 -4.613551 -2.123261 -0.365212 6 6 0 -5.306879 -0.801578 -0.550417 7 1 0 -2.558105 0.363413 -1.637973 8 1 0 -3.237907 -1.788738 -2.002020 9 1 0 -2.764055 -3.086085 -0.913214 10 1 0 -5.157944 -2.915772 -0.893478 11 1 0 -4.566457 -2.415035 0.689361 12 1 0 -5.571404 -0.565939 -1.584113 13 6 0 -5.877301 1.570566 -0.090904 14 1 0 -6.252787 1.574909 -1.116666 15 1 0 -6.651128 1.961240 0.579029 16 1 0 -5.046471 2.283019 -0.037769 17 6 0 -4.959998 0.124551 1.772754 18 1 0 -4.082067 0.761138 1.928288 19 1 0 -5.739445 0.508875 2.441727 20 1 0 -4.688946 -0.884749 2.086240 21 6 0 -1.669514 -1.652911 1.062757 22 1 0 -0.959195 -2.457375 0.828840 23 1 0 -1.133461 -0.900329 1.638083 24 1 0 -2.428691 -2.094992 1.717709 25 6 0 -1.269983 1.239753 -0.101528 26 1 0 -1.915603 2.117887 0.039016 27 1 0 -0.883758 0.983353 0.884847 28 6 0 -0.091748 1.640962 -1.011380 29 1 0 0.570629 0.781472 -1.122598 30 1 0 -0.476085 1.860314 -2.014342 31 6 0 1.752579 2.765442 0.267460 32 1 0 2.210888 3.707857 0.583932 33 6 0 0.652727 2.846799 -0.496045 34 6 0 0.072203 4.178626 -0.885234 35 1 0 -0.971431 4.273223 -0.570144 36 1 0 0.628039 5.006011 -0.442351 37 1 0 0.084109 4.309757 -1.973763 38 6 0 2.460139 1.528619 0.732806 39 1 0 1.881479 0.632471 0.509350 40 7 0 -8.006896 -1.686695 0.169612 41 1 0 -8.261591 -2.225637 -0.657602 42 1 0 -7.954546 -2.312647 0.973326 43 1 0 -8.722213 -0.980089 0.341075 44 1 0 -7.042476 -1.207938 0.014518 45 1 0 2.557462 1.572196 1.824864 46 6 0 3.860400 1.394244 0.103512 47 1 0 3.751861 1.347353 -0.984786 48 1 0 4.431043 2.310026 0.322469 49 6 0 4.638271 0.196788 0.592099 50 6 0 5.062493 0.237575 2.032566 51 1 0 4.202597 0.152812 2.704749 52 1 0 5.768440 -0.549927 2.295625 53 1 0 5.540768 1.197275 2.255160 54 6 0 4.912892 -0.806918 -0.256934 55 1 0 4.584421 -0.709769 -1.289934 56 6 0 5.650800 -2.058592 0.049489 57 1 0 5.123080 -2.933749 -0.329561 58 1 0 5.844241 -2.200450 1.109823 59 17 0 7.269916 -2.092965 -0.772003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676807 0.0697441 0.0622929 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1865.0710042800 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000136 0.000116 -0.000017 Rot= 1.000000 -0.000008 -0.000003 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95911937 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10418235D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247191 0.002386450 0.001738760 2 6 -0.000087889 -0.001331537 -0.000128564 3 6 0.000317840 0.001046048 -0.000614379 4 6 0.000163093 0.000493402 0.000004928 5 6 0.000056386 0.000683363 0.000442051 6 6 0.001095462 -0.002597071 -0.001340688 7 1 0.000286918 0.000000877 0.000607118 8 1 0.000077328 0.000034091 0.000055884 9 1 0.000119585 -0.000174783 0.000010979 10 1 -0.000200096 -0.000438130 -0.000096982 11 1 -0.000151726 0.000058817 -0.000520451 12 1 -0.000204239 0.000174409 -0.000154791 13 6 -0.000704875 -0.000141363 0.000097837 14 1 0.000182661 0.000184985 0.000249229 15 1 -0.000013003 -0.000301079 -0.000185556 16 1 -0.000252318 -0.000030341 -0.000135772 17 6 -0.000358121 -0.000525040 0.000597428 18 1 -0.000344717 -0.000307231 -0.000225063 19 1 0.000576360 -0.000257607 -0.000467369 20 1 -0.000292668 0.001088649 -0.000181735 21 6 0.000882503 -0.001781864 -0.001298685 22 1 -0.001143621 0.001007622 0.000320739 23 1 0.000172476 0.000712442 0.000377002 24 1 -0.000009807 -0.000199584 0.000396609 25 6 -0.000787546 0.000112190 -0.001721552 26 1 0.000239439 -0.000077737 -0.000110449 27 1 0.000895291 -0.000321143 0.001708898 28 6 -0.000982459 0.000423520 0.000238304 29 1 0.001081955 -0.001187871 0.000082978 30 1 -0.000506301 0.000086946 -0.000488112 31 6 0.000976048 0.003074102 0.000966979 32 1 -0.000836120 -0.002720743 -0.000744378 33 6 0.000711579 0.000450173 -0.000099023 34 6 0.001385275 -0.000039403 -0.000703501 35 1 -0.001548383 -0.000040072 0.000449350 36 1 0.000326706 0.000574974 0.000422960 37 1 0.000049732 -0.000325213 0.000095617 38 6 0.001160446 0.002805004 0.000595834 39 1 -0.001121144 -0.002511199 -0.000478591 40 7 0.000274185 0.000808909 0.000606593 41 1 0.000034449 -0.000225368 -0.000301955 42 1 -0.000053033 -0.000051556 -0.000097913 43 1 -0.000110888 -0.000004900 0.000034053 44 1 -0.000356793 -0.000428272 0.000184636 45 1 0.000017953 -0.000035009 -0.000145998 46 6 0.000906326 0.000908154 0.000037944 47 1 0.000154337 0.000002192 0.000358989 48 1 -0.000745100 -0.001616987 -0.000242433 49 6 -0.000266558 0.000695303 -0.000215155 50 6 0.000463879 0.000233858 -0.000123526 51 1 -0.000342492 -0.000176801 0.000314301 52 1 -0.000051382 0.000017107 0.000063575 53 1 0.000053342 -0.000065893 -0.000058658 54 6 -0.000195935 0.000282221 -0.000163181 55 1 0.000162603 -0.000100058 0.000074545 56 6 0.000142292 0.000103189 -0.000310710 57 1 -0.000173847 -0.000419488 -0.000216342 58 1 0.000095075 0.000059906 0.000412045 59 17 0.000026724 -0.000075562 0.000025346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074102 RMS 0.000760621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13394 NET REACTION COORDINATE UP TO THIS POINT = 6.08011 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.391412 0.218210 0.339031 2 6 0 -2.083238 0.125074 -0.681882 3 6 0 -2.277052 -1.113324 -0.202547 4 6 0 -3.174923 -2.071048 -0.946611 5 6 0 -4.612976 -2.123263 -0.365981 6 6 0 -5.304135 -0.803694 -0.551711 7 1 0 -2.553754 0.364926 -1.635348 8 1 0 -3.235195 -1.787843 -2.001331 9 1 0 -2.762068 -3.086651 -0.913002 10 1 0 -5.157219 -2.917431 -0.894911 11 1 0 -4.568348 -2.416134 0.686809 12 1 0 -5.569377 -0.566195 -1.584496 13 6 0 -5.881419 1.570053 -0.090530 14 1 0 -6.260016 1.574942 -1.113522 15 1 0 -6.653567 1.960871 0.582741 16 1 0 -5.049922 2.282267 -0.041145 17 6 0 -4.962297 0.125594 1.772849 18 1 0 -4.098204 0.780264 1.932521 19 1 0 -5.750279 0.491416 2.441592 20 1 0 -4.672541 -0.878346 2.081781 21 6 0 -1.668551 -1.654252 1.061829 22 1 0 -0.948559 -2.447008 0.827085 23 1 0 -1.148621 -0.897821 1.648982 24 1 0 -2.427369 -2.111173 1.706240 25 6 0 -1.269093 1.237562 -0.101224 26 1 0 -1.914732 2.115420 0.040557 27 1 0 -0.878727 0.981337 0.887432 28 6 0 -0.091269 1.640878 -1.011465 29 1 0 0.579516 0.780620 -1.119427 30 1 0 -0.482484 1.855964 -2.017379 31 6 0 1.752103 2.767021 0.267449 32 1 0 2.215644 3.695768 0.582088 33 6 0 0.654454 2.848937 -0.497193 34 6 0 0.073779 4.180146 -0.885415 35 1 0 -0.973901 4.268907 -0.565778 36 1 0 0.630037 5.012105 -0.444435 37 1 0 0.080170 4.310277 -1.974710 38 6 0 2.460947 1.530329 0.733591 39 1 0 1.883634 0.617718 0.516643 40 7 0 -8.007536 -1.685321 0.171085 41 1 0 -8.260160 -2.229399 -0.656071 42 1 0 -7.956094 -2.308870 0.976302 43 1 0 -8.722333 -0.977573 0.339797 44 1 0 -7.043330 -1.211001 0.014778 45 1 0 2.565662 1.574234 1.825825 46 6 0 3.860981 1.395009 0.103346 47 1 0 3.753843 1.348814 -0.984300 48 1 0 4.434502 2.297194 0.323472 49 6 0 4.636514 0.197458 0.591641 50 6 0 5.062573 0.237968 2.032536 51 1 0 4.202193 0.149628 2.705477 52 1 0 5.769838 -0.548668 2.295229 53 1 0 5.539525 1.197778 2.255937 54 6 0 4.912190 -0.806874 -0.257318 55 1 0 4.583439 -0.709097 -1.289764 56 6 0 5.650737 -2.058958 0.049221 57 1 0 5.123345 -2.937435 -0.329394 58 1 0 5.845451 -2.199279 1.110843 59 17 0 7.270054 -2.093375 -0.771902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675659 0.0697326 0.0622812 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1864.8261062101 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000034 -0.000229 0.000099 Rot= 1.000000 -0.000016 0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95905932 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10346151D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360474 -0.002536818 -0.001601582 2 6 0.000789015 0.000565521 0.000467258 3 6 0.000400883 -0.000947446 0.000393662 4 6 0.000850688 -0.000552187 0.000515397 5 6 0.000173650 -0.000633802 -0.000719714 6 6 -0.000696458 0.002518109 0.001612915 7 1 -0.000610069 0.000035102 -0.000887048 8 1 -0.000175412 0.000045858 -0.000540693 9 1 -0.000241698 0.000559154 -0.000074266 10 1 0.000190371 0.000292572 0.000167506 11 1 0.000115510 -0.000087627 0.000490487 12 1 -0.000164257 0.000062375 -0.000399129 13 6 -0.001061632 0.000562409 0.001270239 14 1 -0.000181868 0.000020669 -0.000694825 15 1 0.000417784 -0.000285456 -0.000589121 16 1 -0.000373763 -0.000040772 -0.000015075 17 6 -0.000678491 0.000607223 0.000403145 18 1 -0.000413365 -0.000503434 -0.000194229 19 1 0.000446989 -0.000114428 -0.000031880 20 1 -0.000045849 0.000270123 -0.000048318 21 6 -0.000082338 -0.000238276 -0.000744242 22 1 -0.000171351 0.000249127 0.000066644 23 1 0.000019293 0.000078808 -0.000175160 24 1 -0.000134831 -0.000350824 0.000672378 25 6 0.001060096 -0.000074491 0.000725614 26 1 0.000183716 -0.000076935 -0.000107919 27 1 -0.000125701 0.000114747 -0.000273423 28 6 0.000396110 -0.001121126 -0.001643271 29 1 -0.001515839 0.001396499 0.000002384 30 1 0.001187732 -0.000193662 0.001814435 31 6 0.000184080 -0.003995660 0.000027292 32 1 0.001163151 0.003551781 0.000892083 33 6 -0.000777483 -0.000165605 -0.000939316 34 6 -0.000859735 0.001366083 0.000149616 35 1 0.001310196 0.000272055 -0.000388794 36 1 -0.000764705 -0.001002754 -0.000199562 37 1 0.000081690 -0.000329165 0.000502143 38 6 -0.001635992 -0.003621853 -0.000010834 39 1 0.002116748 0.004093751 0.000609170 40 7 -0.000479532 -0.000888010 -0.000984499 41 1 0.000137619 0.000899089 0.001158053 42 1 -0.000102984 -0.000189894 0.000215695 43 1 -0.000104452 -0.000018923 -0.000165006 44 1 0.000263661 0.000331809 0.000203971 45 1 -0.000533724 0.000306428 -0.000625753 46 6 -0.001764000 -0.003681140 -0.000829010 47 1 0.000002171 -0.000015563 -0.000161909 48 1 0.001726115 0.003954282 0.000799097 49 6 0.000569922 -0.000948134 -0.000053231 50 6 -0.000401963 -0.000165613 -0.000034513 51 1 0.000239718 0.000017384 -0.000058456 52 1 -0.000087946 0.000062772 -0.000101679 53 1 0.000033728 0.000138035 -0.000006218 54 6 -0.000264831 0.000365748 0.000426372 55 1 0.000110796 -0.000196228 -0.000204751 56 6 -0.000363097 -0.000769166 0.000037811 57 1 0.000429494 0.000955174 0.000346751 58 1 -0.000168617 0.000082047 -0.000431129 59 17 0.000020584 -0.000029744 -0.000035559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093751 RMS 0.000980844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13315 NET REACTION COORDINATE UP TO THIS POINT = 6.21326 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.392009 0.217108 0.338213 2 6 0 -2.082014 0.125100 -0.680975 3 6 0 -2.276428 -1.113809 -0.202285 4 6 0 -3.173374 -2.070483 -0.946872 5 6 0 -4.612104 -2.123507 -0.366512 6 6 0 -5.304817 -0.802365 -0.551287 7 1 0 -2.554272 0.363713 -1.636040 8 1 0 -3.234845 -1.787058 -2.002638 9 1 0 -2.761255 -3.085190 -0.914536 10 1 0 -5.155681 -2.917234 -0.896317 11 1 0 -4.568408 -2.417719 0.685964 12 1 0 -5.573905 -0.565779 -1.585233 13 6 0 -5.885610 1.570452 -0.090085 14 1 0 -6.271231 1.573336 -1.111792 15 1 0 -6.652334 1.962317 0.586834 16 1 0 -5.053676 2.281863 -0.049282 17 6 0 -4.964329 0.126543 1.772495 18 1 0 -4.114431 0.798299 1.935374 19 1 0 -5.759454 0.473060 2.442640 20 1 0 -4.653739 -0.872300 2.076559 21 6 0 -1.669150 -1.655038 1.061285 22 1 0 -0.937514 -2.434633 0.823860 23 1 0 -1.163743 -0.892040 1.656723 24 1 0 -2.423292 -2.132539 1.702363 25 6 0 -1.267086 1.237725 -0.100729 26 1 0 -1.909984 2.115893 0.038095 27 1 0 -0.872991 0.984393 0.889867 28 6 0 -0.090705 1.639110 -1.012077 29 1 0 0.573650 0.780096 -1.120219 30 1 0 -0.477434 1.856344 -2.014324 31 6 0 1.754937 2.766669 0.267938 32 1 0 2.215869 3.707440 0.581589 33 6 0 0.654548 2.847424 -0.497792 34 6 0 0.072580 4.180502 -0.885556 35 1 0 -0.972252 4.271898 -0.567193 36 1 0 0.627631 5.007581 -0.442024 37 1 0 0.082843 4.308327 -1.974102 38 6 0 2.461921 1.529636 0.733770 39 1 0 1.882468 0.634435 0.514726 40 7 0 -8.008240 -1.685171 0.171771 41 1 0 -8.262512 -2.227000 -0.653028 42 1 0 -7.958523 -2.306206 0.979038 43 1 0 -8.722600 -0.975856 0.338459 44 1 0 -7.043168 -1.211597 0.018958 45 1 0 2.562799 1.574896 1.825080 46 6 0 3.861195 1.392973 0.103183 47 1 0 3.754568 1.347919 -0.984378 48 1 0 4.431617 2.312718 0.323393 49 6 0 4.638075 0.196948 0.591760 50 6 0 5.062373 0.237973 2.032550 51 1 0 4.202871 0.146450 2.706488 52 1 0 5.770942 -0.547469 2.294155 53 1 0 5.537798 1.199034 2.255714 54 6 0 4.912132 -0.806559 -0.257223 55 1 0 4.587135 -0.710527 -1.291188 56 6 0 5.650560 -2.058996 0.049171 57 1 0 5.122851 -2.933457 -0.330100 58 1 0 5.843911 -2.199093 1.110465 59 17 0 7.269967 -2.093125 -0.771865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676143 0.0697198 0.0622722 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1864.7204545915 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000104 0.000283 -0.000018 Rot= 1.000000 -0.000001 -0.000001 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95911829 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10340290D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000671888 0.000476140 -0.000049611 2 6 0.000202730 0.000421292 -0.000100660 3 6 -0.000030779 -0.000329706 0.000298239 4 6 -0.000126072 -0.000023075 -0.000431536 5 6 0.000020175 0.000183377 -0.000868847 6 6 -0.000353960 -0.000104778 -0.000962545 7 1 0.000104333 0.000004883 0.000211112 8 1 -0.000053496 -0.000049606 0.000161662 9 1 0.000047496 -0.000130301 0.000006167 10 1 0.000080587 0.000280874 0.000081831 11 1 0.000153167 -0.000001888 0.000500414 12 1 0.000258613 -0.000202734 0.000704550 13 6 -0.000723090 -0.000753888 0.000068802 14 1 0.000035579 -0.000003515 0.000052409 15 1 -0.000055045 -0.000100801 -0.000130081 16 1 -0.000112410 0.000131445 0.000096296 17 6 -0.000161753 0.000465961 0.000147519 18 1 -0.000248935 -0.000442964 -0.000030186 19 1 0.000210831 -0.000009071 -0.000047875 20 1 -0.000033993 0.000113989 0.000052169 21 6 -0.000770313 0.000133612 0.001752259 22 1 0.000600888 -0.000161435 0.000064913 23 1 -0.000496906 -0.001213804 -0.000804543 24 1 0.001057779 0.000975476 -0.000886440 25 6 0.001589862 -0.000962562 0.001483926 26 1 -0.000607301 0.000618897 0.000269828 27 1 -0.000972221 0.000218742 -0.001673995 28 6 0.000071377 0.000909869 0.000756633 29 1 0.000850479 -0.000861657 -0.000213272 30 1 -0.000258188 0.000146966 -0.000692856 31 6 -0.000565632 0.002258659 -0.000545813 32 1 -0.000820791 -0.001996893 -0.000493239 33 6 0.001408823 0.000305055 0.000908449 34 6 0.000426243 -0.001461312 -0.000184052 35 1 -0.000457727 0.000023815 -0.000029262 36 1 0.000465260 0.000736386 0.000317711 37 1 -0.000052780 0.000122849 -0.000036975 38 6 0.001484251 0.003279534 0.000597052 39 1 -0.001591867 -0.003179281 -0.000758533 40 7 -0.000361989 0.000998513 0.001256726 41 1 0.000011577 -0.000536706 -0.000632942 42 1 -0.000266456 -0.000411028 0.000062470 43 1 0.000234288 -0.000150328 -0.000044386 44 1 0.000121815 0.000263210 -0.000283235 45 1 -0.000066258 0.000052355 0.000099460 46 6 0.001686194 0.003606180 0.000787230 47 1 -0.000111538 -0.000119083 -0.000248934 48 1 -0.001533385 -0.003442606 -0.000651625 49 6 -0.000043128 0.000509675 0.000220904 50 6 -0.000119955 -0.000128359 0.000247275 51 1 0.000246927 0.000155511 -0.000271423 52 1 0.000132126 -0.000027134 0.000031450 53 1 -0.000119325 -0.000135375 0.000014310 54 6 0.000558812 -0.000599417 -0.000247670 55 1 -0.000114169 0.000135270 0.000019138 56 6 0.000184699 0.000867437 0.000302471 57 1 -0.000281464 -0.000707741 -0.000220110 58 1 0.000003309 -0.000088767 -0.000076641 59 17 -0.000065406 -0.000060154 0.000043915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606180 RMS 0.000790288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12869 NET REACTION COORDINATE UP TO THIS POINT = 6.34195 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.394366 0.215780 0.337417 2 6 0 -2.080696 0.126223 -0.681456 3 6 0 -2.274979 -1.114024 -0.201654 4 6 0 -3.172407 -2.070808 -0.947323 5 6 0 -4.611302 -2.122564 -0.367419 6 6 0 -5.306842 -0.801208 -0.552160 7 1 0 -2.554647 0.363806 -1.636954 8 1 0 -3.234154 -1.788398 -2.003836 9 1 0 -2.761169 -3.085577 -0.914428 10 1 0 -5.155911 -2.916031 -0.895639 11 1 0 -4.564337 -2.414594 0.687929 12 1 0 -5.572941 -0.564295 -1.584658 13 6 0 -5.890796 1.567550 -0.090452 14 1 0 -6.281972 1.568729 -1.110604 15 1 0 -6.654242 1.959386 0.589012 16 1 0 -5.059742 2.280279 -0.055259 17 6 0 -4.966758 0.126964 1.772250 18 1 0 -4.128275 0.811018 1.938758 19 1 0 -5.767919 0.458647 2.443361 20 1 0 -4.639113 -0.868095 2.073544 21 6 0 -1.668079 -1.656647 1.061761 22 1 0 -0.920754 -2.425012 0.822736 23 1 0 -1.173929 -0.896474 1.664421 24 1 0 -2.419251 -2.146528 1.693758 25 6 0 -1.264009 1.236884 -0.100351 26 1 0 -1.910260 2.114686 0.044377 27 1 0 -0.877722 0.976134 0.883485 28 6 0 -0.088734 1.640718 -1.011767 29 1 0 0.578764 0.782139 -1.123984 30 1 0 -0.473918 1.860759 -2.013050 31 6 0 1.753999 2.767423 0.267286 32 1 0 2.215746 3.702095 0.582460 33 6 0 0.655814 2.848962 -0.496751 34 6 0 0.074591 4.179815 -0.885738 35 1 0 -0.973102 4.272185 -0.577016 36 1 0 0.624727 5.010745 -0.436425 37 1 0 0.091957 4.307120 -1.973911 38 6 0 2.461332 1.531564 0.732322 39 1 0 1.886102 0.623995 0.507770 40 7 0 -8.010950 -1.684091 0.174685 41 1 0 -8.263608 -2.229020 -0.650093 42 1 0 -7.963539 -2.304055 0.982763 43 1 0 -8.724239 -0.973907 0.337997 44 1 0 -7.045012 -1.208464 0.019104 45 1 0 2.555922 1.576711 1.823677 46 6 0 3.862453 1.395252 0.104025 47 1 0 3.756023 1.348619 -0.984308 48 1 0 4.435079 2.301821 0.325348 49 6 0 4.638024 0.197328 0.591750 50 6 0 5.062632 0.237217 2.032430 51 1 0 4.204642 0.146297 2.706284 52 1 0 5.772842 -0.547371 2.293823 53 1 0 5.537062 1.198577 2.255656 54 6 0 4.913798 -0.806803 -0.257354 55 1 0 4.588959 -0.710701 -1.291601 56 6 0 5.650548 -2.058826 0.049171 57 1 0 5.123153 -2.934142 -0.331305 58 1 0 5.842493 -2.200737 1.109631 59 17 0 7.270014 -2.093743 -0.771687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675928 0.0696960 0.0622522 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1864.5809062699 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000031 -0.000171 -0.000060 Rot= 1.000000 -0.000012 -0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95915067 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10590568D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800859 0.001834708 0.001285696 2 6 -0.000364472 -0.001284089 -0.000334109 3 6 -0.000089900 0.000965826 -0.000756224 4 6 -0.000285065 0.000568699 -0.000621919 5 6 -0.000042559 0.000544977 0.000702818 6 6 0.001086773 -0.002563653 -0.000693192 7 1 0.000426135 -0.000077242 0.000733328 8 1 0.000145109 -0.000010255 0.000469374 9 1 0.000105621 -0.000264358 0.000056468 10 1 0.000063949 -0.000051469 0.000117299 11 1 -0.000280687 0.000213282 -0.000995001 12 1 -0.000243265 0.000023306 -0.000500112 13 6 -0.000760083 -0.000409059 -0.000520642 14 1 0.000185893 -0.000019440 0.000333191 15 1 -0.000380021 0.000108401 0.000168011 16 1 -0.000084968 0.000100613 0.000116894 17 6 -0.000269297 -0.000298649 0.000221927 18 1 0.000016112 -0.000118670 -0.000061250 19 1 0.000337214 -0.000100220 -0.000214670 20 1 -0.000367851 0.000554497 -0.000117604 21 6 0.000705444 -0.001859519 -0.000419865 22 1 -0.001084785 0.000752210 0.000343072 23 1 0.000190274 0.000662964 0.000305778 24 1 0.000492787 0.000291449 -0.000280601 25 6 -0.001558560 0.000544821 -0.002119453 26 1 0.000541263 -0.000293045 -0.000172309 27 1 0.001405237 -0.000356638 0.002399888 28 6 0.000986619 0.000063420 0.000956615 29 1 -0.000107323 0.000028689 0.000126370 30 1 -0.000778025 0.000087891 -0.001112210 31 6 0.000600425 -0.000323079 0.000033887 32 1 0.000206870 0.000753066 0.000222093 33 6 -0.000632578 -0.000286521 -0.000108790 34 6 0.000703032 0.000955084 0.000336912 35 1 -0.000443709 -0.000317143 0.000155671 36 1 -0.000241471 -0.000706333 -0.000563935 37 1 0.000099686 0.000391634 -0.000288063 38 6 -0.000620937 -0.002318180 -0.000835564 39 1 0.000823704 0.002078913 0.000617927 40 7 0.000568535 0.000667356 -0.000250617 41 1 0.000110647 0.000143632 0.000171996 42 1 -0.000001200 -0.000253639 0.000231305 43 1 -0.000354032 0.000071369 0.000031352 44 1 -0.000432606 -0.000501910 0.000178197 45 1 0.000306597 -0.000261451 0.000416225 46 6 -0.000743437 -0.001662837 -0.000445556 47 1 -0.000030495 0.000156262 0.000272743 48 1 0.000912029 0.001938474 0.000288489 49 6 0.000044535 -0.000623526 -0.000244317 50 6 0.000585903 -0.000021843 -0.000095099 51 1 -0.000432651 -0.000047113 0.000203551 52 1 -0.000110050 0.000116443 -0.000065539 53 1 0.000025679 -0.000014183 0.000041734 54 6 -0.000348626 0.000666697 -0.000026538 55 1 -0.000051622 0.000143383 0.000132591 56 6 0.000094899 -0.000145867 -0.000355957 57 1 -0.000114154 -0.000131568 -0.000041256 58 1 0.000193842 -0.000045381 0.000491831 59 17 0.000090477 -0.000061181 0.000077160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563653 RMS 0.000666652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12845 NET REACTION COORDINATE UP TO THIS POINT = 6.47039 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.398645 0.217290 0.338155 2 6 0 -2.079028 0.124216 -0.680732 3 6 0 -2.275100 -1.114229 -0.202692 4 6 0 -3.172779 -2.070963 -0.948592 5 6 0 -4.610835 -2.122110 -0.367967 6 6 0 -5.302929 -0.803563 -0.553091 7 1 0 -2.549611 0.367294 -1.632374 8 1 0 -3.232470 -1.787592 -2.003554 9 1 0 -2.761213 -3.086710 -0.915005 10 1 0 -5.155918 -2.913252 -0.896403 11 1 0 -4.566550 -2.415060 0.684957 12 1 0 -5.570787 -0.567563 -1.586661 13 6 0 -5.897666 1.566111 -0.090688 14 1 0 -6.288655 1.564895 -1.110772 15 1 0 -6.666796 1.955863 0.588608 16 1 0 -5.068826 2.283215 -0.052348 17 6 0 -4.969330 0.128470 1.772584 18 1 0 -4.143232 0.829058 1.943113 19 1 0 -5.778403 0.441975 2.444823 20 1 0 -4.624610 -0.862056 2.068691 21 6 0 -1.665872 -1.657898 1.061099 22 1 0 -0.912355 -2.417212 0.822465 23 1 0 -1.183933 -0.894495 1.671686 24 1 0 -2.415848 -2.156644 1.683282 25 6 0 -1.262817 1.235444 -0.099490 26 1 0 -1.907264 2.113393 0.045107 27 1 0 -0.865369 0.978438 0.889593 28 6 0 -0.087788 1.641729 -1.012020 29 1 0 0.582004 0.783590 -1.123519 30 1 0 -0.480721 1.857612 -2.016935 31 6 0 1.755152 2.767945 0.267470 32 1 0 2.214665 3.705101 0.584939 33 6 0 0.656327 2.849578 -0.497484 34 6 0 0.075951 4.181082 -0.886258 35 1 0 -0.977045 4.267965 -0.584201 36 1 0 0.622154 5.007979 -0.431661 37 1 0 0.102017 4.312380 -1.973327 38 6 0 2.462114 1.530248 0.732342 39 1 0 1.885027 0.632371 0.506725 40 7 0 -8.010822 -1.681913 0.176441 41 1 0 -8.263374 -2.228676 -0.646457 42 1 0 -7.964503 -2.300136 0.986621 43 1 0 -8.726462 -0.972265 0.337549 44 1 0 -7.046089 -1.210111 0.020643 45 1 0 2.556208 1.573810 1.824141 46 6 0 3.862866 1.394737 0.103782 47 1 0 3.754677 1.349355 -0.984045 48 1 0 4.435296 2.308113 0.323525 49 6 0 4.639288 0.196799 0.591745 50 6 0 5.063522 0.237065 2.032728 51 1 0 4.203090 0.143307 2.704708 52 1 0 5.774558 -0.546518 2.293378 53 1 0 5.535443 1.198964 2.258495 54 6 0 4.912509 -0.806200 -0.257690 55 1 0 4.585670 -0.707795 -1.290561 56 6 0 5.650692 -2.058982 0.049271 57 1 0 5.123248 -2.938236 -0.329092 58 1 0 5.845863 -2.199307 1.111191 59 17 0 7.270166 -2.093829 -0.771600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675452 0.0696771 0.0622373 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1864.2874237594 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000123 0.000113 0.000075 Rot= 1.000000 -0.000007 0.000002 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95915216 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10317357D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000774886 -0.002682245 -0.001448109 2 6 0.001091681 0.000734654 0.001274829 3 6 0.000517206 -0.001100120 0.000550092 4 6 0.000697975 -0.000224171 0.000462388 5 6 0.000788720 0.000172558 0.000002592 6 6 -0.001271692 0.003081208 0.001095076 7 1 -0.000850940 0.000037078 -0.001418224 8 1 -0.000138807 0.000059225 -0.000370093 9 1 -0.000104274 0.000366059 -0.000061689 10 1 -0.000294052 -0.000760076 -0.000373996 11 1 0.000097313 -0.000119071 0.000408747 12 1 0.000011469 -0.000021603 0.000245348 13 6 -0.002029620 0.000982211 0.000624697 14 1 0.000353746 0.000153661 0.000186549 15 1 0.001039785 -0.000519461 -0.000942208 16 1 -0.000779170 -0.000439087 -0.000065987 17 6 -0.000482601 0.000819158 0.000565301 18 1 -0.000779473 -0.000915351 -0.000134167 19 1 0.000935269 -0.000202711 -0.000450515 20 1 -0.000241352 0.000476890 -0.000079927 21 6 0.000083492 0.000322771 -0.001051664 22 1 -0.000076671 -0.000001900 -0.000003991 23 1 -0.000024974 0.000032372 -0.000275372 24 1 -0.000422491 -0.000465041 0.000827695 25 6 0.001906275 -0.000486597 0.002260771 26 1 0.000036428 -0.000024358 0.000067826 27 1 -0.001171067 0.000364703 -0.002020806 28 6 -0.000437948 -0.000675339 -0.001921335 29 1 -0.000659925 0.000435418 -0.000056020 30 1 0.001011956 -0.000123474 0.001728132 31 6 0.000329055 0.000536713 0.000193666 32 1 -0.000136258 -0.000429607 -0.000159370 33 6 0.000101460 -0.000031454 0.000154576 34 6 -0.001515044 -0.000701091 0.000350796 35 1 0.001325351 -0.000090612 -0.000351111 36 1 0.000349196 0.000833065 0.000340431 37 1 -0.000083937 0.000309022 -0.000586981 38 6 0.000810902 0.002095532 0.000001580 39 1 -0.000972186 -0.001828817 -0.000234178 40 7 -0.001045742 0.000208455 0.000771297 41 1 0.000033049 -0.000221099 -0.000236311 42 1 -0.000034018 -0.000045564 -0.000136539 43 1 0.000455806 -0.000199307 -0.000082983 44 1 0.000382335 0.000417126 0.000053704 45 1 0.000272367 -0.000167930 0.000180512 46 6 0.000642519 0.000956755 0.000392981 47 1 0.000089805 -0.000067365 0.000000008 48 1 -0.000573911 -0.001022856 -0.000130284 49 6 -0.000291513 0.000999237 0.000334785 50 6 -0.000216203 -0.000084345 0.000016962 51 1 0.000191019 -0.000024884 -0.000040358 52 1 0.000002391 -0.000039182 0.000086651 53 1 0.000001720 0.000018728 -0.000076694 54 6 0.000510034 -0.000931552 -0.000022576 55 1 0.000004304 -0.000157705 -0.000211021 56 6 -0.000486242 -0.001020826 0.000028460 57 1 0.000563037 0.001285572 0.000456550 58 1 -0.000283675 0.000151896 -0.000666929 59 17 -0.000006765 -0.000025265 -0.000053563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081208 RMS 0.000751009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13112 NET REACTION COORDINATE UP TO THIS POINT = 6.60151 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.398551 0.214721 0.336405 2 6 0 -2.076948 0.125550 -0.679216 3 6 0 -2.273085 -1.114939 -0.202213 4 6 0 -3.170537 -2.069815 -0.948877 5 6 0 -4.609215 -2.121318 -0.368280 6 6 0 -5.305726 -0.801067 -0.552856 7 1 0 -2.550747 0.363499 -1.636071 8 1 0 -3.230769 -1.785670 -2.004132 9 1 0 -2.760133 -3.085133 -0.916831 10 1 0 -5.153425 -2.917541 -0.896725 11 1 0 -4.564891 -2.415041 0.684402 12 1 0 -5.574192 -0.566651 -1.586513 13 6 0 -5.906928 1.564900 -0.090845 14 1 0 -6.296671 1.564050 -1.110284 15 1 0 -6.670958 1.952369 0.588853 16 1 0 -5.081013 2.282842 -0.053079 17 6 0 -4.971640 0.129070 1.771902 18 1 0 -4.157813 0.840851 1.947802 19 1 0 -5.784635 0.429577 2.443144 20 1 0 -4.613385 -0.856783 2.065641 21 6 0 -1.665734 -1.659157 1.059824 22 1 0 -0.906004 -2.410810 0.820191 23 1 0 -1.192184 -0.893069 1.674811 24 1 0 -2.412045 -2.170839 1.680832 25 6 0 -1.258637 1.235574 -0.098117 26 1 0 -1.898467 2.113340 0.048958 27 1 0 -0.863102 0.975788 0.886788 28 6 0 -0.087028 1.640057 -1.013260 29 1 0 0.577067 0.783107 -1.127843 30 1 0 -0.476903 1.860937 -2.013092 31 6 0 1.756113 2.768714 0.267982 32 1 0 2.215749 3.704899 0.585256 33 6 0 0.656808 2.848658 -0.497676 34 6 0 0.075672 4.180452 -0.887590 35 1 0 -0.976427 4.267042 -0.591907 36 1 0 0.617546 5.011207 -0.427746 37 1 0 0.108503 4.317006 -1.974437 38 6 0 2.463975 1.531652 0.733522 39 1 0 1.885372 0.625465 0.515260 40 7 0 -8.012799 -1.681088 0.178358 41 1 0 -8.261463 -2.231750 -0.644423 42 1 0 -7.969464 -2.295835 0.990724 43 1 0 -8.727273 -0.969870 0.334081 44 1 0 -7.046789 -1.208035 0.026238 45 1 0 2.567423 1.573859 1.825712 46 6 0 3.863696 1.395898 0.103539 47 1 0 3.757032 1.350657 -0.984149 48 1 0 4.436479 2.305219 0.324453 49 6 0 4.638524 0.197987 0.591801 50 6 0 5.063072 0.236910 2.032675 51 1 0 4.202160 0.138349 2.704707 52 1 0 5.776217 -0.545644 2.291692 53 1 0 5.532692 1.199480 2.260507 54 6 0 4.914612 -0.806858 -0.257184 55 1 0 4.586220 -0.709603 -1.290770 56 6 0 5.650904 -2.059610 0.048862 57 1 0 5.121539 -2.928616 -0.331126 58 1 0 5.842528 -2.201515 1.109282 59 17 0 7.270032 -2.094255 -0.771741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675672 0.0696540 0.0622199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1864.1397064113 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000062 -0.000015 0.000014 Rot= 1.000000 -0.000019 -0.000000 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95916760 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10408415D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001595817 0.003331308 0.001598631 2 6 -0.000765373 -0.000582750 -0.001017544 3 6 0.000122488 0.000823634 -0.000261606 4 6 -0.000241984 0.000224566 -0.000135276 5 6 -0.000529334 -0.000353709 -0.001143652 6 6 0.000722635 -0.002820521 -0.001923588 7 1 0.000770259 0.000028789 0.001440577 8 1 -0.000085399 0.000024137 -0.000062975 9 1 0.000104248 -0.000160389 0.000015303 10 1 0.000464982 0.001006842 0.000442811 11 1 0.000102420 0.000052812 0.000472563 12 1 -0.000118596 -0.000001745 0.000258725 13 6 0.000699517 -0.001559342 0.000153118 14 1 -0.000132780 0.000007571 -0.000322207 15 1 -0.001021371 0.000000241 0.000572779 16 1 0.000159983 0.000269529 -0.000129248 17 6 -0.000037034 0.000322252 -0.000085139 18 1 -0.000118147 -0.000549972 -0.000250153 19 1 0.000060580 -0.000087068 -0.000085676 20 1 -0.000139021 0.000192878 0.000084412 21 6 -0.000389558 -0.000162448 0.001078081 22 1 0.000482926 -0.000270344 -0.000068576 23 1 -0.000110889 -0.000460044 -0.000341417 24 1 0.000453064 0.000640300 -0.000343652 25 6 0.000727668 -0.001398866 -0.000248260 26 1 -0.001114397 0.001093475 0.000221422 27 1 0.000031628 -0.000144597 0.000056360 28 6 -0.000138315 0.001570201 0.000829316 29 1 0.001415716 -0.001370540 -0.000138472 30 1 -0.000538130 0.000136801 -0.000853826 31 6 -0.000637262 -0.000446369 -0.000011916 32 1 -0.000045476 0.000095352 -0.000069694 33 6 0.000997821 0.000172691 0.000487933 34 6 0.000990856 0.000825035 0.000428737 35 1 -0.000294178 -0.000244081 0.000055569 36 1 -0.000315245 -0.000841277 -0.000320758 37 1 -0.000105782 -0.000031581 -0.000270774 38 6 -0.000533790 -0.001248918 0.000336915 39 1 0.000894858 0.001662722 0.000047245 40 7 -0.000042140 0.000287602 -0.000071760 41 1 0.000261103 0.000412386 0.000463038 42 1 -0.000103562 -0.000305709 0.000199395 43 1 -0.000098348 -0.000084025 -0.000085468 44 1 -0.000126448 -0.000166589 -0.000238838 45 1 -0.000408818 0.000362651 -0.000488531 46 6 -0.000169650 -0.000739257 -0.000201417 47 1 -0.000019042 -0.000048214 -0.000189217 48 1 0.000228820 0.000636266 0.000152996 49 6 0.000806843 -0.000958378 -0.000632398 50 6 -0.000599667 -0.000243130 0.000408849 51 1 0.000639807 0.000115667 -0.000263652 52 1 -0.000081044 0.000071408 0.000018490 53 1 -0.000069668 0.000007158 -0.000026313 54 6 -0.000782258 0.001468155 0.000086871 55 1 0.000277392 -0.000103056 0.000381434 56 6 0.000917890 0.002531687 0.000437698 57 1 -0.001109551 -0.002681775 -0.001009354 58 1 0.000196802 -0.000111089 0.000540527 59 17 0.000087766 -0.000198331 0.000021562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331308 RMS 0.000731298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13094 NET REACTION COORDINATE UP TO THIS POINT = 6.73245 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.403103 0.217081 0.336671 2 6 0 -2.075844 0.124566 -0.679658 3 6 0 -2.273118 -1.114206 -0.201960 4 6 0 -3.169875 -2.069323 -0.949612 5 6 0 -4.608044 -2.122040 -0.368851 6 6 0 -5.304447 -0.803070 -0.554292 7 1 0 -2.547255 0.366426 -1.632681 8 1 0 -3.230508 -1.784263 -2.005006 9 1 0 -2.757375 -3.084828 -0.918508 10 1 0 -5.152314 -2.915271 -0.895965 11 1 0 -4.560755 -2.413186 0.686299 12 1 0 -5.576801 -0.566982 -1.586080 13 6 0 -5.911522 1.563258 -0.090110 14 1 0 -6.305094 1.562164 -1.108592 15 1 0 -6.682049 1.944286 0.591819 16 1 0 -5.089153 2.286235 -0.054814 17 6 0 -4.974095 0.130636 1.770954 18 1 0 -4.171799 0.852816 1.949958 19 1 0 -5.791921 0.415206 2.442859 20 1 0 -4.600154 -0.850592 2.061928 21 6 0 -1.664725 -1.660091 1.059847 22 1 0 -0.889968 -2.399095 0.816944 23 1 0 -1.202533 -0.894396 1.681098 24 1 0 -2.406180 -2.187507 1.674742 25 6 0 -1.256574 1.232521 -0.097498 26 1 0 -1.904471 2.111132 0.056054 27 1 0 -0.863317 0.966588 0.883340 28 6 0 -0.085709 1.641423 -1.012996 29 1 0 0.587410 0.783511 -1.130097 30 1 0 -0.477207 1.863539 -2.012607 31 6 0 1.756704 2.768603 0.268094 32 1 0 2.217090 3.705129 0.583406 33 6 0 0.658471 2.849714 -0.497082 34 6 0 0.077424 4.181327 -0.888731 35 1 0 -0.978050 4.264064 -0.601679 36 1 0 0.614407 5.009234 -0.423236 37 1 0 0.116811 4.319668 -1.976416 38 6 0 2.464993 1.531560 0.733855 39 1 0 1.884981 0.632117 0.517433 40 7 0 -8.014308 -1.679975 0.180551 41 1 0 -8.260477 -2.231709 -0.641047 42 1 0 -7.974946 -2.291962 0.995660 43 1 0 -8.728569 -0.967346 0.330793 44 1 0 -7.047062 -1.210020 0.028185 45 1 0 2.570264 1.576754 1.825749 46 6 0 3.864644 1.395146 0.103301 47 1 0 3.759564 1.350302 -0.984688 48 1 0 4.436088 2.307994 0.326019 49 6 0 4.640050 0.197172 0.591260 50 6 0 5.062444 0.236009 2.032749 51 1 0 4.203875 0.137170 2.704892 52 1 0 5.776548 -0.545409 2.292071 53 1 0 5.530418 1.199679 2.260658 54 6 0 4.912340 -0.805528 -0.258194 55 1 0 4.591847 -0.708609 -1.292233 56 6 0 5.649770 -2.057995 0.048622 57 1 0 5.124083 -2.942938 -0.332168 58 1 0 5.842805 -2.199248 1.110193 59 17 0 7.270474 -2.094304 -0.771354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675711 0.0696341 0.0622045 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1863.8816528402 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000001 -0.000029 0.000018 Rot= 1.000000 -0.000006 -0.000001 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95914385 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10849409D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767862 -0.002434487 -0.001257127 2 6 0.000469193 0.000191407 0.000307721 3 6 -0.000113711 -0.000696127 0.000054907 4 6 0.000161662 -0.000203942 -0.000415170 5 6 0.000508249 0.000720550 0.000751492 6 6 -0.000672424 0.001707013 0.001362713 7 1 -0.000375092 0.000040728 -0.000631959 8 1 -0.000028391 -0.000044410 0.000181165 9 1 -0.000201141 0.000348617 0.000008777 10 1 -0.000196010 -0.000467861 -0.000134082 11 1 -0.000223611 0.000143052 -0.000729635 12 1 0.000087262 -0.000247801 -0.000180598 13 6 -0.002323060 0.000428139 0.000636423 14 1 0.000124875 -0.000103483 -0.000193439 15 1 0.000916560 -0.000128656 -0.000781244 16 1 -0.000240809 -0.000049661 0.000255219 17 6 -0.000396616 -0.000265845 0.000156574 18 1 0.000355245 0.000070546 -0.000075280 19 1 -0.000000365 0.000085343 0.000211685 20 1 -0.000376322 0.000314573 -0.000209009 21 6 0.000363557 -0.001882243 0.000032018 22 1 -0.000930360 0.000563578 0.000256274 23 1 0.000115420 0.000446682 0.000362060 24 1 0.000816126 0.000892616 -0.000747357 25 6 -0.001793366 0.001558106 -0.001110878 26 1 0.001674995 -0.001575757 -0.000443180 27 1 0.001017837 -0.000119691 0.001820150 28 6 0.001905954 -0.001249204 0.000437649 29 1 -0.001713832 0.001536698 0.000221720 30 1 -0.000272241 -0.000089960 -0.000505396 31 6 0.000646865 0.000091997 0.000532715 32 1 -0.000001969 0.000074314 0.000048718 33 6 -0.000459346 0.000055834 -0.000278136 34 6 0.000103926 -0.000370509 -0.000633549 35 1 0.000187187 -0.000192364 0.000124442 36 1 0.000199571 0.000425995 0.000119417 37 1 0.000041498 -0.000095690 0.000535341 38 6 0.000768791 0.001588654 0.000797195 39 1 -0.000489697 -0.001324572 -0.000454490 40 7 0.000012579 0.000403504 0.000570519 41 1 -0.000036196 -0.000221011 -0.000092453 42 1 -0.000094457 -0.000162712 -0.000116066 43 1 0.000026478 -0.000003363 -0.000032704 44 1 -0.000015541 0.000159346 -0.000064418 45 1 -0.000478379 0.000187256 -0.000489496 46 6 0.000543915 0.000862236 0.000124857 47 1 -0.000136925 0.000025066 -0.000071376 48 1 -0.000375620 -0.000831236 -0.000260875 49 6 -0.000631540 0.001085614 0.000551623 50 6 0.000507007 -0.000008859 -0.000120497 51 1 -0.000386131 -0.000064583 0.000179591 52 1 0.000030684 0.000060675 0.000049321 53 1 -0.000024767 -0.000183540 -0.000115690 54 6 0.001165714 -0.001593854 -0.000144175 55 1 -0.000542658 0.000307414 -0.000657772 56 6 -0.001398395 -0.003911844 -0.001070134 57 1 0.001551501 0.003906745 0.001485760 58 1 -0.000048855 0.000075475 -0.000275627 59 17 -0.000092689 0.000165489 0.000115766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911844 RMS 0.000815520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13071 NET REACTION COORDINATE UP TO THIS POINT = 6.86316 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.403522 0.215215 0.335769 2 6 0 -2.075229 0.125001 -0.678833 3 6 0 -2.272016 -1.115335 -0.202540 4 6 0 -3.169897 -2.069097 -0.950284 5 6 0 -4.607571 -2.120149 -0.368775 6 6 0 -5.305410 -0.801803 -0.554002 7 1 0 -2.546604 0.369707 -1.630770 8 1 0 -3.230999 -1.783335 -2.005413 9 1 0 -2.759615 -3.084057 -0.920127 10 1 0 -5.152043 -2.913841 -0.895494 11 1 0 -4.561261 -2.410975 0.685349 12 1 0 -5.576120 -0.569611 -1.587366 13 6 0 -5.918599 1.560830 -0.090262 14 1 0 -6.309945 1.555381 -1.111213 15 1 0 -6.691939 1.938666 0.589545 16 1 0 -5.099908 2.288027 -0.050287 17 6 0 -4.976033 0.130769 1.770697 18 1 0 -4.184303 0.865604 1.952150 19 1 0 -5.800280 0.399182 2.443775 20 1 0 -4.589009 -0.845670 2.056267 21 6 0 -1.662324 -1.661496 1.059676 22 1 0 -0.881334 -2.391440 0.816949 23 1 0 -1.213043 -0.892817 1.689223 24 1 0 -2.402906 -2.193800 1.663210 25 6 0 -1.255401 1.231502 -0.096528 26 1 0 -1.893923 2.108377 0.059260 27 1 0 -0.851117 0.966579 0.887251 28 6 0 -0.084063 1.641922 -1.013410 29 1 0 0.582885 0.785974 -1.132800 30 1 0 -0.480602 1.863395 -2.014015 31 6 0 1.757496 2.769825 0.268830 32 1 0 2.217591 3.706118 0.584059 33 6 0 0.659443 2.849965 -0.497504 34 6 0 0.079489 4.180894 -0.889289 35 1 0 -0.979496 4.258319 -0.610139 36 1 0 0.610911 5.009605 -0.416506 37 1 0 0.128198 4.323523 -1.975477 38 6 0 2.464647 1.533783 0.732936 39 1 0 1.887550 0.631884 0.507725 40 7 0 -8.014804 -1.678705 0.182349 41 1 0 -8.259904 -2.233805 -0.637400 42 1 0 -7.979428 -2.287382 1.000124 43 1 0 -8.729731 -0.965022 0.326647 44 1 0 -7.048071 -1.207919 0.028998 45 1 0 2.559320 1.578080 1.823808 46 6 0 3.864923 1.396192 0.103933 47 1 0 3.758795 1.351241 -0.984381 48 1 0 4.437902 2.304240 0.325934 49 6 0 4.639158 0.197793 0.591440 50 6 0 5.062776 0.235815 2.032849 51 1 0 4.205119 0.136267 2.706004 52 1 0 5.777971 -0.544716 2.292927 53 1 0 5.530254 1.199471 2.259666 54 6 0 4.915717 -0.806670 -0.257959 55 1 0 4.590463 -0.709086 -1.292586 56 6 0 5.650652 -2.060391 0.048338 57 1 0 5.120753 -2.925581 -0.332858 58 1 0 5.840876 -2.202247 1.109362 59 17 0 7.270044 -2.094568 -0.771261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675914 0.0696158 0.0621904 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1863.9002676063 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000159 0.000098 -0.000068 Rot= 1.000000 -0.000012 0.000002 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95916300 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10427663D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670608 0.001050947 0.000567502 2 6 0.000428297 -0.000726894 0.001049400 3 6 0.000517480 0.000536979 -0.000124494 4 6 -0.000119201 0.000629546 -0.000363447 5 6 0.000167009 0.000472343 0.000177209 6 6 0.000251576 -0.001093022 -0.000843089 7 1 -0.000581350 -0.000043362 -0.000816789 8 1 0.000002312 -0.000015755 0.000147643 9 1 0.000168173 -0.000434731 0.000051829 10 1 -0.000181837 -0.000360281 -0.000086600 11 1 -0.000068438 -0.000083036 -0.000033554 12 1 -0.000097374 0.000131208 0.000121031 13 6 -0.001872903 -0.000229446 -0.000227618 14 1 0.000531011 0.000322235 0.000768680 15 1 0.000588537 -0.000300663 -0.000587848 16 1 -0.000345645 -0.000163454 -0.000123334 17 6 -0.000574412 0.000643183 0.000235030 18 1 -0.000247854 -0.000540797 0.000034490 19 1 0.000712387 0.000051775 -0.000422368 20 1 0.000053003 -0.000242398 0.000215959 21 6 0.000818179 0.000932214 -0.001151984 22 1 -0.000166998 -0.000046591 0.000206998 23 1 -0.000011055 -0.000263136 -0.000427702 24 1 -0.000815588 -0.000820021 0.001055089 25 6 0.003497613 -0.001276669 0.002018923 26 1 -0.001113692 0.001299424 0.000155160 27 1 -0.001096169 0.000330176 -0.001762274 28 6 -0.001464054 0.000633404 -0.000936206 29 1 0.000599984 -0.000768190 -0.000038224 30 1 0.000505992 -0.000056412 0.000869182 31 6 -0.000267805 0.000284154 -0.000651947 32 1 0.000021294 0.000286745 0.000147920 33 6 0.000327083 0.000009253 0.000031208 34 6 -0.000459863 0.000406989 0.000000998 35 1 0.000760618 0.000039721 -0.000122229 36 1 -0.000191617 -0.000112908 -0.000070260 37 1 -0.000097922 -0.000113433 0.000162595 38 6 -0.000011239 -0.000503890 -0.000681149 39 1 -0.000123132 -0.000002269 0.000222336 40 7 -0.000506599 0.000804934 0.000306491 41 1 0.000090841 -0.000221885 -0.000087245 42 1 0.000133340 -0.000060597 -0.000090005 43 1 0.000180580 -0.000200020 0.000025123 44 1 0.000028995 -0.000182868 0.000115335 45 1 0.000396200 -0.000279722 0.000730301 46 6 -0.000287438 -0.000643579 -0.000192890 47 1 -0.000079017 0.000047638 0.000203288 48 1 0.000557684 0.001038198 0.000130598 49 6 0.000557547 -0.001308612 -0.000428624 50 6 0.000396153 -0.000085363 -0.000128470 51 1 -0.000458599 0.000016313 0.000173776 52 1 -0.000074374 0.000094541 -0.000200152 53 1 0.000080774 0.000097089 0.000075605 54 6 -0.000674197 0.001528810 0.000157728 55 1 0.000164220 -0.000006803 0.000469591 56 6 0.001533666 0.004091645 0.001127453 57 1 -0.001735483 -0.004100717 -0.001480770 58 1 0.000177294 -0.000192819 0.000288346 59 17 0.000146625 -0.000299122 0.000036453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100717 RMS 0.000778916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12933 NET REACTION COORDINATE UP TO THIS POINT = 6.99250 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.407012 0.214668 0.335509 2 6 0 -2.072236 0.125095 -0.677322 3 6 0 -2.270564 -1.114785 -0.202322 4 6 0 -3.169151 -2.068190 -0.950961 5 6 0 -4.606941 -2.119844 -0.369035 6 6 0 -5.305114 -0.802488 -0.554926 7 1 0 -2.547858 0.366164 -1.632863 8 1 0 -3.230411 -1.781841 -2.005627 9 1 0 -2.757599 -3.084296 -0.920393 10 1 0 -5.151209 -2.916764 -0.894889 11 1 0 -4.561579 -2.410698 0.684358 12 1 0 -5.577039 -0.570447 -1.587729 13 6 0 -5.928744 1.558601 -0.090620 14 1 0 -6.313550 1.555989 -1.111399 15 1 0 -6.701674 1.933156 0.586510 16 1 0 -5.113793 2.289588 -0.045187 17 6 0 -4.978306 0.131044 1.770633 18 1 0 -4.192501 0.871103 1.954025 19 1 0 -5.803258 0.392060 2.444320 20 1 0 -4.582393 -0.843461 2.054733 21 6 0 -1.661734 -1.661703 1.058581 22 1 0 -0.878824 -2.389423 0.817626 23 1 0 -1.215936 -0.893766 1.689953 24 1 0 -2.400580 -2.201605 1.662680 25 6 0 -1.249409 1.232566 -0.094902 26 1 0 -1.889994 2.111201 0.061337 27 1 0 -0.847580 0.966299 0.885704 28 6 0 -0.083800 1.641756 -1.014615 29 1 0 0.581782 0.785422 -1.135356 30 1 0 -0.479782 1.865120 -2.012782 31 6 0 1.757391 2.769665 0.268543 32 1 0 2.214729 3.707534 0.587549 33 6 0 0.660132 2.849656 -0.498313 34 6 0 0.080824 4.180805 -0.889305 35 1 0 -0.978277 4.257618 -0.618907 36 1 0 0.606091 5.009165 -0.407971 37 1 0 0.140953 4.326980 -1.973723 38 6 0 2.465123 1.532658 0.732695 39 1 0 1.889695 0.627226 0.505660 40 7 0 -8.015971 -1.676705 0.183888 41 1 0 -8.257282 -2.238464 -0.634687 42 1 0 -7.983755 -2.280379 1.005540 43 1 0 -8.730662 -0.961657 0.320569 44 1 0 -7.048154 -1.207391 0.033105 45 1 0 2.558600 1.575855 1.824453 46 6 0 3.866283 1.396301 0.103993 47 1 0 3.756059 1.351396 -0.984016 48 1 0 4.439685 2.309231 0.322387 49 6 0 4.641245 0.197324 0.591404 50 6 0 5.064052 0.235266 2.032914 51 1 0 4.203090 0.131014 2.704256 52 1 0 5.780324 -0.544364 2.290623 53 1 0 5.529016 1.199508 2.262653 54 6 0 4.912659 -0.805093 -0.258577 55 1 0 4.584805 -0.705809 -1.291500 56 6 0 5.650524 -2.058173 0.049079 57 1 0 5.122863 -2.943231 -0.328630 58 1 0 5.847056 -2.198749 1.111111 59 17 0 7.270633 -2.095012 -0.771322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676467 0.0695897 0.0621714 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1863.5818098144 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000085 -0.000095 0.000063 Rot= 1.000000 -0.000006 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95918825 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10383000D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748141 0.000565260 0.000070324 2 6 -0.000566576 0.000730456 -0.001307466 3 6 0.000079760 -0.000222963 -0.000046727 4 6 0.000344649 -0.000162464 0.000152550 5 6 -0.000002142 -0.000483570 -0.000712991 6 6 -0.000138474 -0.000237696 -0.000174240 7 1 0.000935844 0.000047727 0.001606644 8 1 0.000014470 -0.000032489 -0.000015263 9 1 -0.000242089 0.000474536 -0.000077039 10 1 0.000293397 0.000634136 0.000250241 11 1 0.000117454 -0.000074882 0.000467346 12 1 -0.000134708 0.000090191 -0.000037189 13 6 0.000745557 -0.000691679 0.000416850 14 1 -0.000226797 0.000027374 -0.000644233 15 1 -0.001059319 0.000072414 0.000563259 16 1 -0.000098876 -0.000176198 -0.000202964 17 6 -0.000140755 -0.000115531 -0.000067198 18 1 -0.000032498 -0.000318098 -0.000070158 19 1 0.000225595 0.000109580 -0.000081071 20 1 -0.000321707 0.000358399 -0.000028059 21 6 -0.000295609 -0.000626490 0.000311946 22 1 0.000209364 -0.000142776 -0.000125281 23 1 0.000200721 0.000148967 -0.000004290 24 1 0.000074899 0.000358857 -0.000017495 25 6 -0.000608992 -0.000784727 -0.000205604 26 1 -0.000184944 -0.000079686 0.000075831 27 1 -0.000050096 -0.000051761 0.000069984 28 6 0.000050830 0.001052701 -0.000111457 29 1 0.000980548 -0.000838644 -0.000148029 30 1 -0.000208836 0.000012954 -0.000189496 31 6 0.000313032 0.000274553 0.000119133 32 1 -0.000133679 -0.000581026 -0.000134908 33 6 0.000346645 -0.000085368 0.000120870 34 6 0.000869067 0.000791887 0.000238624 35 1 -0.000584575 -0.000137573 0.000026077 36 1 -0.000092384 -0.000403321 -0.000299030 37 1 -0.000276914 0.000081681 -0.000291282 38 6 -0.000342848 -0.001127090 -0.000574253 39 1 0.000466738 0.001426538 0.000496641 40 7 -0.000422204 -0.000246119 -0.000657668 41 1 0.000416613 0.000727360 0.001105063 42 1 -0.000019500 -0.000043121 -0.000083736 43 1 -0.000037860 -0.000147329 0.000007565 44 1 -0.000036562 -0.000151856 -0.000163528 45 1 0.000332575 -0.000262672 0.000255863 46 6 0.000260261 0.001160325 0.000152587 47 1 0.000233446 -0.000134639 0.000212555 48 1 -0.000524331 -0.000972773 -0.000015391 49 6 -0.000540160 0.001437491 0.000556277 50 6 -0.000651178 -0.000198041 0.000268710 51 1 0.000661700 0.000178789 -0.000414073 52 1 0.000094396 -0.000069910 0.000106731 53 1 -0.000064817 0.000027844 0.000018993 54 6 0.000659377 -0.001620877 -0.000446464 55 1 0.000203354 -0.000260142 0.000068578 56 6 -0.001480788 -0.003559668 -0.000763086 57 1 0.001710238 0.003844813 0.001346405 58 1 -0.000466592 0.000333619 -0.000884952 59 17 -0.000105578 0.000072726 -0.000091028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844813 RMS 0.000645593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12891 NET REACTION COORDINATE UP TO THIS POINT = 7.12141 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.409892 0.214923 0.334597 2 6 0 -2.071264 0.125679 -0.677469 3 6 0 -2.269844 -1.114797 -0.202196 4 6 0 -3.167971 -2.067454 -0.951571 5 6 0 -4.605434 -2.120430 -0.369028 6 6 0 -5.304958 -0.803113 -0.555162 7 1 0 -2.543109 0.371838 -1.628146 8 1 0 -3.228686 -1.778751 -2.005159 9 1 0 -2.757611 -3.082823 -0.924224 10 1 0 -5.150057 -2.913677 -0.893658 11 1 0 -4.558547 -2.410795 0.685197 12 1 0 -5.580774 -0.571465 -1.587659 13 6 0 -5.935737 1.556529 -0.090241 14 1 0 -6.315198 1.553770 -1.114519 15 1 0 -6.725760 1.920179 0.583275 16 1 0 -5.127841 2.294296 -0.035528 17 6 0 -4.980006 0.132036 1.769985 18 1 0 -4.198625 0.876192 1.955488 19 1 0 -5.805606 0.389355 2.443220 20 1 0 -4.580185 -0.840209 2.054603 21 6 0 -1.660632 -1.663069 1.058340 22 1 0 -0.876765 -2.389648 0.815597 23 1 0 -1.212705 -0.897882 1.688289 24 1 0 -2.397649 -2.205339 1.663864 25 6 0 -1.247357 1.229947 -0.094441 26 1 0 -1.889731 2.108986 0.066316 27 1 0 -0.845629 0.961096 0.883933 28 6 0 -0.082784 1.642307 -1.015499 29 1 0 0.592393 0.785905 -1.139208 30 1 0 -0.481216 1.867036 -2.012451 31 6 0 1.758358 2.770100 0.269120 32 1 0 2.214553 3.706012 0.590505 33 6 0 0.661335 2.850516 -0.498381 34 6 0 0.081722 4.182521 -0.890403 35 1 0 -0.984843 4.253039 -0.636763 36 1 0 0.596746 5.008672 -0.396158 37 1 0 0.157249 4.331933 -1.973852 38 6 0 2.466643 1.532247 0.733394 39 1 0 1.887446 0.635003 0.511215 40 7 0 -8.016970 -1.675077 0.185612 41 1 0 -8.256096 -2.238943 -0.629383 42 1 0 -7.989135 -2.272045 1.012462 43 1 0 -8.732122 -0.958404 0.313982 44 1 0 -7.048421 -1.209548 0.036771 45 1 0 2.567360 1.572473 1.825412 46 6 0 3.865998 1.397491 0.103028 47 1 0 3.757903 1.351656 -0.984654 48 1 0 4.439822 2.305882 0.322517 49 6 0 4.640601 0.198811 0.591413 50 6 0 5.063570 0.235204 2.032704 51 1 0 4.201931 0.125717 2.702397 52 1 0 5.783185 -0.543430 2.287154 53 1 0 5.525369 1.200022 2.266707 54 6 0 4.915519 -0.806491 -0.257707 55 1 0 4.586475 -0.708080 -1.290689 56 6 0 5.651120 -2.059920 0.048701 57 1 0 5.121538 -2.929167 -0.329446 58 1 0 5.843288 -2.200300 1.109215 59 17 0 7.270377 -2.095214 -0.771270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676145 0.0695682 0.0621538 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1863.4341450624 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000113 0.000053 0.000065 Rot= 1.000000 -0.000020 -0.000001 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95918714 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10856895D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096714 -0.000489739 0.000384979 2 6 0.000673239 -0.000766325 0.001429308 3 6 0.000096659 0.000226442 -0.000270981 4 6 -0.000125673 0.000399520 0.000124504 5 6 0.000614535 0.001321645 0.000372206 6 6 -0.000396727 0.000312906 -0.000074961 7 1 -0.000668352 0.000059146 -0.001145304 8 1 -0.000167857 0.000021603 -0.000314704 9 1 0.000176729 -0.000194291 0.000086095 10 1 -0.000441181 -0.000939766 -0.000577121 11 1 0.000000375 0.000033770 -0.000017918 12 1 0.000145227 -0.000169933 0.000231927 13 6 -0.003212851 0.000298761 0.001438788 14 1 0.000329513 0.000106902 0.000064571 15 1 0.002157596 -0.000776997 -0.001598150 16 1 -0.000305972 -0.000035213 0.000003487 17 6 -0.000143306 0.000269499 -0.000344890 18 1 0.000078841 -0.000360163 -0.000234507 19 1 -0.000203374 0.000152540 0.000201586 20 1 -0.000193226 0.000072078 -0.000091450 21 6 -0.000461504 -0.001699602 -0.000400846 22 1 -0.000020027 -0.000171504 -0.000188056 23 1 0.000479938 0.001150554 0.000813938 24 1 0.000274255 0.000721515 -0.000385365 25 6 -0.000712050 0.000694316 -0.000301522 26 1 0.000737696 -0.000841134 -0.000239144 27 1 0.000439649 -0.000143749 0.000864757 28 6 0.002572165 -0.001351355 -0.000142073 29 1 -0.002086092 0.001878891 0.000222229 30 1 -0.000011767 -0.000131506 -0.000203872 31 6 0.000031969 -0.000448933 0.000639521 32 1 0.000192239 0.000378319 -0.000036639 33 6 -0.000223893 0.000096804 0.000243649 34 6 -0.000631659 -0.000326095 0.000234161 35 1 0.001251219 -0.000246232 -0.000185774 36 1 0.000016095 0.000124322 -0.000315323 37 1 -0.000224241 0.000335234 0.000019295 38 6 0.000709180 0.002395587 0.000507102 39 1 -0.000806728 -0.001979313 -0.000547832 40 7 -0.000791474 0.000841047 0.001050204 41 1 0.000147989 -0.000626913 -0.000232857 42 1 -0.000147798 -0.000224227 -0.000339034 43 1 0.000376821 -0.000159023 0.000094668 44 1 0.000247634 0.000336061 -0.000387142 45 1 -0.000213743 0.000309203 -0.000221449 46 6 -0.000143888 -0.001390593 -0.000183124 47 1 0.000065821 -0.000056715 -0.000100851 48 1 0.000265995 0.000919051 0.000296996 49 6 0.000699767 -0.000968992 -0.000980617 50 6 -0.000535885 -0.000437820 0.000429280 51 1 0.000821291 0.000119883 -0.000204284 52 1 -0.000291829 0.000264029 0.000134585 53 1 -0.000111627 0.000025545 -0.000085024 54 6 -0.000762516 0.001560833 0.000360466 55 1 0.000302948 -0.000212240 0.000177640 56 6 0.000998510 0.002948857 0.000601121 57 1 -0.001214897 -0.002826570 -0.001165316 58 1 0.000144898 -0.000153097 0.000554258 59 17 0.000104630 -0.000246826 -0.000065190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212851 RMS 0.000778041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13158 NET REACTION COORDINATE UP TO THIS POINT = 7.25299 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.413210 0.214103 0.334698 2 6 0 -2.069217 0.126039 -0.675766 3 6 0 -2.268133 -1.115074 -0.202931 4 6 0 -3.167239 -2.066560 -0.952320 5 6 0 -4.604186 -2.118527 -0.369020 6 6 0 -5.305485 -0.802261 -0.555892 7 1 0 -2.542598 0.374745 -1.626213 8 1 0 -3.228855 -1.778608 -2.007011 9 1 0 -2.756714 -3.082677 -0.924835 10 1 0 -5.149255 -2.916963 -0.892129 11 1 0 -4.554058 -2.407026 0.686669 12 1 0 -5.578390 -0.571489 -1.588292 13 6 0 -5.945217 1.553468 -0.090296 14 1 0 -6.315825 1.549718 -1.119187 15 1 0 -6.733251 1.912790 0.578058 16 1 0 -5.141303 2.296208 -0.028511 17 6 0 -4.982404 0.132908 1.769560 18 1 0 -4.197810 0.875255 1.951470 19 1 0 -5.807089 0.393919 2.443893 20 1 0 -4.585002 -0.839953 2.055413 21 6 0 -1.658654 -1.665197 1.057186 22 1 0 -0.882497 -2.397882 0.813702 23 1 0 -1.204530 -0.899205 1.684639 24 1 0 -2.399228 -2.193724 1.663287 25 6 0 -1.244696 1.228155 -0.092938 26 1 0 -1.881385 2.105095 0.073142 27 1 0 -0.835545 0.957210 0.885440 28 6 0 -0.080304 1.643157 -1.016395 29 1 0 0.583981 0.789279 -1.144857 30 1 0 -0.482483 1.869754 -2.012375 31 6 0 1.759208 2.770354 0.270264 32 1 0 2.216262 3.706604 0.590387 33 6 0 0.662387 2.850455 -0.498189 34 6 0 0.082678 4.182189 -0.892220 35 1 0 -0.985618 4.250343 -0.649501 36 1 0 0.591477 5.009337 -0.391479 37 1 0 0.166828 4.336099 -1.974608 38 6 0 2.467569 1.533408 0.733696 39 1 0 1.888107 0.629215 0.514753 40 7 0 -8.019148 -1.673999 0.187969 41 1 0 -8.253688 -2.244235 -0.626278 42 1 0 -7.993542 -2.268115 1.016367 43 1 0 -8.734309 -0.957283 0.310661 44 1 0 -7.049660 -1.206561 0.036167 45 1 0 2.572280 1.575390 1.825926 46 6 0 3.867724 1.396428 0.103729 47 1 0 3.763528 1.351290 -0.984029 48 1 0 4.439069 2.308710 0.327310 49 6 0 4.641947 0.197828 0.590882 50 6 0 5.062609 0.234319 2.032955 51 1 0 4.205533 0.131923 2.703554 52 1 0 5.779721 -0.544404 2.291866 53 1 0 5.525648 1.200014 2.264306 54 6 0 4.914508 -0.805130 -0.258818 55 1 0 4.596717 -0.708479 -1.293460 56 6 0 5.649640 -2.057898 0.047822 57 1 0 5.123490 -2.936947 -0.334187 58 1 0 5.839842 -2.198825 1.109048 59 17 0 7.270751 -2.095402 -0.770907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676850 0.0695422 0.0621363 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1863.2686994114 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000055 0.000010 -0.000038 Rot= 1.000000 0.000012 0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95924637 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11347145D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334306 0.000141080 0.000370322 2 6 0.000037186 -0.000743925 0.000461760 3 6 0.000377482 0.000256972 -0.000148755 4 6 -0.000042234 0.000112279 -0.000541585 5 6 -0.000031056 -0.000493343 0.000310230 6 6 0.000110520 -0.000663172 0.000222309 7 1 -0.000409421 -0.000116927 -0.000590459 8 1 -0.000014196 -0.000035681 0.000250071 9 1 -0.000085197 0.000230171 0.000056839 10 1 0.000412171 0.000667839 0.000387427 11 1 -0.000261056 0.000168971 -0.000680979 12 1 -0.000210485 0.000058639 -0.000287909 13 6 0.000317634 -0.000280882 -0.001266215 14 1 0.000269935 0.000291421 0.001084026 15 1 -0.001013614 0.000137013 0.000408320 16 1 -0.000400542 -0.000456028 -0.000305616 17 6 -0.000374548 0.000466499 0.000053189 18 1 -0.000181398 -0.000546616 -0.000183119 19 1 0.000285537 0.000065436 -0.000135575 20 1 -0.000181602 0.000082845 -0.000043430 21 6 0.000422845 0.001182423 -0.001177593 22 1 0.000474737 -0.000674801 -0.000106070 23 1 0.000272505 0.000230788 0.000064401 24 1 -0.001127143 -0.000912988 0.001123855 25 6 0.002704093 -0.000699533 0.001263316 26 1 -0.000970883 0.001083384 0.000060954 27 1 -0.000540069 0.000163778 -0.000964710 28 6 -0.002138514 0.001579455 -0.000166495 29 1 0.001769813 -0.001788593 -0.000055557 30 1 0.000079558 0.000028229 0.000284769 31 6 -0.000356782 -0.000142816 -0.000010892 32 1 0.000049375 0.000204396 0.000018884 33 6 0.000337084 0.000364198 0.000242587 34 6 0.000179783 0.000214138 0.000263693 35 1 0.000716804 -0.000323615 0.000144123 36 1 -0.000199031 -0.000292409 -0.000488791 37 1 -0.000077536 0.000106672 0.000095263 38 6 -0.000092075 -0.001188790 0.000527948 39 1 0.000590044 0.001010940 0.000002696 40 7 0.000258675 0.000119832 -0.001104617 41 1 0.000174929 0.000476828 0.000964329 42 1 0.000091791 -0.000191853 0.000117879 43 1 -0.000181847 0.000012603 0.000045626 44 1 -0.000376602 -0.000276123 0.000168403 45 1 -0.000466202 0.000232679 -0.000579717 46 6 0.000382301 0.000875730 0.000153890 47 1 -0.000225147 0.000149283 -0.000262491 48 1 -0.000198619 -0.000669966 -0.000256745 49 6 -0.000491776 0.000549318 0.000486348 50 6 0.001396623 0.000594138 -0.000547770 51 1 -0.001385698 -0.000327700 0.000813981 52 1 0.000070075 0.000032132 -0.000009075 53 1 0.000037183 -0.000425803 -0.000268979 54 6 0.000968091 -0.000715415 0.000007605 55 1 -0.000725311 0.000521178 -0.000794149 56 6 -0.000406251 -0.001948444 -0.000597213 57 1 0.000506818 0.001599318 0.000702347 58 1 0.000212886 -0.000193128 0.000255463 59 17 -0.000007341 0.000097941 0.000161655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704093 RMS 0.000630988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12968 NET REACTION COORDINATE UP TO THIS POINT = 7.38268 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.415779 0.213188 0.333915 2 6 0 -2.066649 0.125193 -0.675175 3 6 0 -2.267333 -1.115252 -0.202787 4 6 0 -3.167111 -2.066154 -0.953100 5 6 0 -4.603646 -2.117924 -0.368840 6 6 0 -5.304518 -0.802309 -0.555735 7 1 0 -2.543163 0.369773 -1.629762 8 1 0 -3.228626 -1.777680 -2.007141 9 1 0 -2.757515 -3.082783 -0.925342 10 1 0 -5.148655 -2.913382 -0.892372 11 1 0 -4.555932 -2.407232 0.684326 12 1 0 -5.577064 -0.572705 -1.589394 13 6 0 -5.951384 1.551507 -0.090571 14 1 0 -6.315932 1.552601 -1.119000 15 1 0 -6.752215 1.901217 0.574924 16 1 0 -5.152866 2.297582 -0.020610 17 6 0 -4.984907 0.133559 1.769139 18 1 0 -4.188664 0.864670 1.944742 19 1 0 -5.804029 0.409874 2.444102 20 1 0 -4.600075 -0.843881 2.059109 21 6 0 -1.658355 -1.665574 1.056152 22 1 0 -0.897814 -2.415778 0.812828 23 1 0 -1.183599 -0.906381 1.672736 24 1 0 -2.403829 -2.179420 1.675080 25 6 0 -1.239960 1.228300 -0.091322 26 1 0 -1.883160 2.105736 0.077872 27 1 0 -0.829683 0.955115 0.884245 28 6 0 -0.081605 1.644545 -1.016582 29 1 0 0.592690 0.789489 -1.145497 30 1 0 -0.484829 1.871475 -2.011484 31 6 0 1.758979 2.770767 0.270735 32 1 0 2.216641 3.708134 0.589341 33 6 0 0.662729 2.851592 -0.498165 34 6 0 0.085125 4.182148 -0.892745 35 1 0 -0.981402 4.249990 -0.651061 36 1 0 0.592730 5.009468 -0.391767 37 1 0 0.171833 4.339152 -1.974157 38 6 0 2.467597 1.533237 0.733561 39 1 0 1.889951 0.632355 0.508803 40 7 0 -8.019247 -1.673402 0.188851 41 1 0 -8.256742 -2.246377 -0.621031 42 1 0 -7.991617 -2.264282 1.020076 43 1 0 -8.737545 -0.958322 0.310262 44 1 0 -7.053199 -1.204671 0.037711 45 1 0 2.565167 1.575921 1.824907 46 6 0 3.868205 1.397406 0.104414 47 1 0 3.764466 1.354148 -0.983534 48 1 0 4.439901 2.306518 0.329397 49 6 0 4.640775 0.198167 0.590767 50 6 0 5.063122 0.235074 2.032964 51 1 0 4.203964 0.131232 2.706884 52 1 0 5.778772 -0.544880 2.293537 53 1 0 5.529782 1.197962 2.260815 54 6 0 4.916110 -0.805353 -0.259689 55 1 0 4.594067 -0.707743 -1.295449 56 6 0 5.650541 -2.059636 0.047956 57 1 0 5.122766 -2.933561 -0.332351 58 1 0 5.842559 -2.199182 1.110496 59 17 0 7.270618 -2.095567 -0.770969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676458 0.0695253 0.0621213 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1863.1310059795 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000118 -0.000034 0.000015 Rot= 1.000000 0.000007 -0.000003 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95931002 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11019741D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571521 0.000736407 0.000899111 2 6 -0.000702794 0.000374485 -0.001612547 3 6 0.000307720 -0.000211684 -0.000141477 4 6 0.000096703 0.000006131 0.000294607 5 6 0.000268944 0.000439163 -0.000639045 6 6 -0.000081379 -0.000699380 -0.001013520 7 1 0.001053101 0.000024422 0.001780978 8 1 -0.000060556 0.000026243 -0.000016986 9 1 -0.000031540 0.000352984 -0.000021141 10 1 -0.000147307 -0.000335237 -0.000255940 11 1 0.000098334 -0.000158471 0.000765199 12 1 -0.000118880 0.000022493 0.000250794 13 6 -0.001897317 -0.000005783 0.001655032 14 1 -0.000081525 -0.000124330 -0.000574925 15 1 0.001378288 -0.000335329 -0.001048300 16 1 -0.000137133 0.000196814 0.000088483 17 6 -0.000220069 -0.000019525 0.000012213 18 1 -0.000113883 -0.000406528 -0.000085045 19 1 0.000308488 0.000027552 -0.000244943 20 1 -0.000328797 0.000431073 -0.000107957 21 6 -0.000748499 -0.001827078 -0.000416732 22 1 0.000121219 -0.000325301 -0.000181080 23 1 0.000617113 0.001347112 0.000888520 24 1 0.000193701 0.000352073 -0.000075016 25 6 -0.001184130 0.000137844 0.000297178 26 1 0.000997514 -0.001029656 -0.000249346 27 1 -0.000290716 0.000066998 -0.000096430 28 6 0.002272271 -0.001014364 -0.000442562 29 1 -0.001582343 0.001416030 0.000146971 30 1 0.000094772 -0.000087083 0.000030486 31 6 0.000150315 0.000251461 -0.000192910 32 1 -0.000109074 -0.000298161 0.000005480 33 6 0.000402521 -0.000208402 0.000079754 34 6 0.000856927 0.001044366 0.000058201 35 1 -0.000559964 -0.000151898 0.000255145 36 1 -0.000044122 -0.000178824 -0.000199717 37 1 -0.000189732 -0.000147201 -0.000192460 38 6 -0.000051073 0.000592863 -0.000432511 39 1 -0.000242070 -0.000383460 0.000015441 40 7 -0.001493484 0.000614097 0.000672185 41 1 0.000434743 -0.000149601 -0.000026548 42 1 0.000044031 -0.000038493 -0.000179774 43 1 0.000449779 -0.000321741 0.000097551 44 1 0.000485946 -0.000017059 -0.000382388 45 1 0.000126682 -0.000166515 0.000287980 46 6 -0.000317961 -0.000049693 0.000165278 47 1 -0.000261957 0.000101189 -0.000203259 48 1 0.000396095 0.000521350 0.000013920 49 6 0.000581969 -0.001066261 -0.000079453 50 6 -0.000652039 -0.000989661 0.000435231 51 1 0.000520897 0.000380919 -0.000675416 52 1 -0.000008513 0.000055794 -0.000325159 53 1 0.000098914 0.000567108 0.000258391 54 6 -0.000257820 0.000435008 -0.000005525 55 1 0.000046909 0.000141782 0.000645821 56 6 0.000465941 0.000989634 0.000871371 57 1 -0.000401506 -0.000663643 -0.000153080 58 1 -0.000157267 -0.000101510 -0.000680293 59 17 0.000175134 -0.000141525 -0.000019834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272271 RMS 0.000591609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13446 NET REACTION COORDINATE UP TO THIS POINT = 7.51714 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.418980 0.213564 0.334695 2 6 0 -2.066193 0.126187 -0.675786 3 6 0 -2.265783 -1.115715 -0.203386 4 6 0 -3.165992 -2.065690 -0.953125 5 6 0 -4.602552 -2.118960 -0.369247 6 6 0 -5.304531 -0.803414 -0.557049 7 1 0 -2.537109 0.378976 -1.622273 8 1 0 -3.227490 -1.775158 -2.005968 9 1 0 -2.756565 -3.081498 -0.928016 10 1 0 -5.147782 -2.916666 -0.892026 11 1 0 -4.552271 -2.406726 0.686613 12 1 0 -5.576779 -0.571047 -1.588920 13 6 0 -5.956067 1.551279 -0.090259 14 1 0 -6.314118 1.550980 -1.123294 15 1 0 -6.754454 1.901597 0.569912 16 1 0 -5.158346 2.299899 -0.015279 17 6 0 -4.985973 0.133733 1.768698 18 1 0 -4.172935 0.847878 1.936638 19 1 0 -5.794786 0.434983 2.442615 20 1 0 -4.621738 -0.849073 2.066044 21 6 0 -1.657130 -1.667419 1.055869 22 1 0 -0.911880 -2.434057 0.812488 23 1 0 -1.164824 -0.907951 1.663486 24 1 0 -2.408277 -2.161711 1.684047 25 6 0 -1.240098 1.226904 -0.090803 26 1 0 -1.876119 2.102757 0.079440 27 1 0 -0.834442 0.952505 0.883665 28 6 0 -0.079444 1.644139 -1.016394 29 1 0 0.585597 0.790880 -1.147135 30 1 0 -0.483328 1.873400 -2.009479 31 6 0 1.760039 2.770739 0.270754 32 1 0 2.218706 3.704787 0.590325 33 6 0 0.664679 2.851802 -0.498493 34 6 0 0.085776 4.183918 -0.892898 35 1 0 -0.983597 4.247543 -0.645937 36 1 0 0.595344 5.010049 -0.395366 37 1 0 0.166784 4.337412 -1.975519 38 6 0 2.466856 1.533248 0.733185 39 1 0 1.889535 0.632960 0.505836 40 7 0 -8.021809 -1.672389 0.190279 41 1 0 -8.256387 -2.246883 -0.621044 42 1 0 -7.990273 -2.264585 1.020159 43 1 0 -8.738693 -0.959045 0.314296 44 1 0 -7.052311 -1.206707 0.035064 45 1 0 2.561876 1.573779 1.824666 46 6 0 3.867476 1.398059 0.104014 47 1 0 3.757200 1.354563 -0.984577 48 1 0 4.440897 2.309107 0.323863 49 6 0 4.643086 0.197774 0.591397 50 6 0 5.063671 0.234026 2.033011 51 1 0 4.200714 0.133316 2.701190 52 1 0 5.777868 -0.547099 2.290063 53 1 0 5.529441 1.198932 2.264261 54 6 0 4.915495 -0.804634 -0.258709 55 1 0 4.586819 -0.703630 -1.291345 56 6 0 5.650941 -2.058510 0.048212 57 1 0 5.121976 -2.933762 -0.331042 58 1 0 5.843120 -2.202111 1.108247 59 17 0 7.270953 -2.095602 -0.770937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676190 0.0695106 0.0621079 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1863.0174906503 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000084 0.000019 -0.000037 Rot= 1.000000 0.000009 -0.000006 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95933425 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10803435D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043081 -0.001340837 -0.000783885 2 6 0.001196768 -0.001358169 0.002914931 3 6 0.000379894 0.000831854 -0.000438562 4 6 -0.000239391 0.000252180 0.000026720 5 6 0.000057323 0.000074311 0.000360822 6 6 -0.000464618 0.001064790 0.001574775 7 1 -0.001590464 0.000001903 -0.002691235 8 1 -0.000169242 0.000056075 -0.000457973 9 1 0.000192069 -0.000171826 0.000063052 10 1 0.000321437 0.000325049 0.000204608 11 1 -0.000208947 0.000167681 -0.000695979 12 1 -0.000219839 -0.000135311 -0.000543719 13 6 0.000980685 -0.000303936 -0.001320843 14 1 0.000181530 0.000134504 0.000923898 15 1 -0.001175982 0.000183419 0.000612684 16 1 -0.000534910 -0.000555243 -0.000266369 17 6 0.000226703 0.000223545 -0.000273877 18 1 0.000052889 -0.000330797 -0.000193522 19 1 -0.000511289 0.000090950 0.000443440 20 1 -0.000313506 0.000189873 -0.000164048 21 6 0.000059010 -0.000327168 0.000013391 22 1 -0.000198632 0.000237192 0.000093382 23 1 -0.000087689 -0.000322737 -0.000123369 24 1 0.000341544 0.000328708 -0.000072589 25 6 0.001269045 -0.000798266 -0.000770181 26 1 -0.001316747 0.001415460 0.000015315 27 1 0.000865909 -0.000267519 0.001159543 28 6 -0.001103641 0.001839383 0.000800122 29 1 0.001653752 -0.001649837 -0.000216513 30 1 -0.000299346 -0.000006417 -0.000522960 31 6 -0.000153171 -0.000571211 -0.000315558 32 1 0.000337212 0.001078195 0.000299758 33 6 -0.000134894 0.000246181 -0.000236308 34 6 -0.001481946 -0.001152934 0.000093468 35 1 0.001753976 0.000166580 -0.000239164 36 1 0.000178176 0.000608503 0.000225191 37 1 -0.000181030 -0.000010221 0.000060427 38 6 0.000315716 0.000204536 -0.000194936 39 1 -0.000258767 -0.000480081 0.000005081 40 7 0.001127865 -0.001322455 -0.000936185 41 1 0.000016998 0.000608264 0.000965235 42 1 -0.000094877 -0.000096697 0.000005621 43 1 -0.000556485 0.000734186 0.000005332 44 1 -0.000514384 0.000248774 0.000167547 45 1 0.000234032 -0.000102801 0.000425460 46 6 0.000332750 -0.000228800 -0.000116874 47 1 0.000341468 -0.000193002 0.000550835 48 1 -0.000203099 -0.000280438 0.000095093 49 6 -0.000836212 0.001556689 -0.000124497 50 6 -0.000322403 0.001005226 0.000092772 51 1 0.000461562 -0.000111724 0.000004678 52 1 0.000208711 -0.000194871 0.000399679 53 1 -0.000204899 -0.000724655 -0.000143555 54 6 0.000125062 -0.000482897 -0.000358037 55 1 0.000349483 -0.000399047 0.000081400 56 6 -0.000287987 -0.000123026 -0.000904029 57 1 0.000006797 0.000045401 -0.000176481 58 1 0.000068152 0.000212758 0.000635471 59 17 0.000070960 -0.000089251 -0.000038486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914931 RMS 0.000682878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13760 NET REACTION COORDINATE UP TO THIS POINT = 7.65474 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.419526 0.211830 0.333627 2 6 0 -2.064529 0.125065 -0.674244 3 6 0 -2.265038 -1.115641 -0.203321 4 6 0 -3.166144 -2.064681 -0.953470 5 6 0 -4.602506 -2.117981 -0.369284 6 6 0 -5.306097 -0.801860 -0.555975 7 1 0 -2.541520 0.372768 -1.627480 8 1 0 -3.229765 -1.774777 -2.008041 9 1 0 -2.754763 -3.081144 -0.928159 10 1 0 -5.146388 -2.912563 -0.893974 11 1 0 -4.554340 -2.407832 0.684260 12 1 0 -5.579712 -0.572355 -1.590444 13 6 0 -5.956464 1.549684 -0.090773 14 1 0 -6.313443 1.550602 -1.123148 15 1 0 -6.762909 1.897354 0.567778 16 1 0 -5.160762 2.297691 -0.014060 17 6 0 -4.987204 0.133718 1.768192 18 1 0 -4.158313 0.832812 1.928580 19 1 0 -5.791341 0.454357 2.442606 20 1 0 -4.643417 -0.854407 2.070155 21 6 0 -1.656840 -1.668211 1.055611 22 1 0 -0.929826 -2.451825 0.811751 23 1 0 -1.145017 -0.914127 1.653194 24 1 0 -2.413032 -2.139780 1.693857 25 6 0 -1.238233 1.227066 -0.090810 26 1 0 -1.882365 2.105118 0.074061 27 1 0 -0.826076 0.958700 0.889152 28 6 0 -0.079485 1.645089 -1.016431 29 1 0 0.594449 0.790062 -1.145250 30 1 0 -0.485299 1.870198 -2.012174 31 6 0 1.760179 2.771013 0.270555 32 1 0 2.216132 3.711831 0.592016 33 6 0 0.664215 2.852405 -0.498563 34 6 0 0.085747 4.182961 -0.892742 35 1 0 -0.974683 4.255026 -0.638050 36 1 0 0.600226 5.013550 -0.402406 37 1 0 0.157430 4.331936 -1.976832 38 6 0 2.468219 1.533301 0.734137 39 1 0 1.890426 0.628099 0.511440 40 7 0 -8.021332 -1.672879 0.190783 41 1 0 -8.260705 -2.242908 -0.618306 42 1 0 -7.986925 -2.266175 1.019472 43 1 0 -8.741091 -0.960526 0.318696 44 1 0 -7.056044 -1.202270 0.034603 45 1 0 2.568637 1.574557 1.826516 46 6 0 3.868377 1.397892 0.104468 47 1 0 3.759789 1.354167 -0.983435 48 1 0 4.441740 2.307440 0.325524 49 6 0 4.641527 0.198747 0.591280 50 6 0 5.062508 0.234425 2.032938 51 1 0 4.201498 0.139038 2.701483 52 1 0 5.775955 -0.548717 2.292959 53 1 0 5.531698 1.195459 2.263892 54 6 0 4.916029 -0.804889 -0.258873 55 1 0 4.593090 -0.704066 -1.291671 56 6 0 5.650059 -2.058587 0.046927 57 1 0 5.122120 -2.934786 -0.334212 58 1 0 5.840982 -2.200664 1.108392 59 17 0 7.271069 -2.095609 -0.770903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676445 0.0695059 0.0621048 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.9568559812 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000027 0.000011 -0.000014 Rot= 1.000000 0.000016 0.000000 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95936645 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11138527D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959976 0.001853691 0.001689741 2 6 -0.000469451 0.000276299 -0.001539050 3 6 0.000376305 -0.000327700 0.000186270 4 6 -0.000023546 -0.000184508 -0.000481288 5 6 0.000077468 0.001192172 -0.000303326 6 6 0.000322191 -0.002233794 -0.002205256 7 1 0.000931992 -0.000148379 0.001595812 8 1 0.000116084 -0.000087206 0.000582486 9 1 -0.000347876 0.000540944 -0.000027088 10 1 -0.000349713 -0.000661472 -0.000340565 11 1 0.000015024 -0.000052273 0.000424102 12 1 0.000140435 -0.000160797 0.000851439 13 6 -0.001876520 -0.000162641 0.000299098 14 1 0.000183215 0.000008609 0.000164853 15 1 0.001087904 -0.000402118 -0.000657952 16 1 0.000015766 0.000334879 0.000062164 17 6 -0.000432291 0.000961629 0.000295767 18 1 -0.000559129 -0.000763936 -0.000019046 19 1 0.000759782 -0.000189104 -0.000631093 20 1 0.000034741 -0.000122008 0.000108763 21 6 0.000003660 -0.000338923 -0.000277221 22 1 -0.000146995 0.000197849 0.000253038 23 1 0.000042729 -0.000121634 -0.000199896 24 1 0.000103647 -0.000118451 0.000218659 25 6 0.000074691 0.001035080 0.002047403 26 1 0.001113389 -0.001210334 -0.000003277 27 1 -0.001317389 0.000354109 -0.002091097 28 6 0.001377847 -0.001292734 -0.001071161 29 1 -0.001392615 0.001367385 0.000102617 30 1 0.000547201 -0.000127751 0.000760131 31 6 0.000637285 0.001864617 0.000769724 32 1 -0.000676405 -0.002203460 -0.000625686 33 6 0.000373951 -0.000070045 0.000049535 34 6 0.002404163 0.001164240 -0.000388391 35 1 -0.002347134 -0.000155690 0.000648020 36 1 -0.000035167 -0.000762202 -0.000549483 37 1 -0.000009354 0.000028659 0.000155042 38 6 -0.000485550 -0.000764178 0.000341518 39 1 0.000707503 0.001474229 0.000193777 40 7 -0.000664518 0.001653256 0.001263562 41 1 -0.000087319 -0.001068396 -0.001241108 42 1 0.000071292 -0.000229804 0.000135655 43 1 0.000498801 -0.000219152 0.000083604 44 1 0.000140078 -0.000089774 0.000017378 45 1 -0.000242008 0.000114491 -0.000450598 46 6 -0.000274121 -0.000123756 -0.000365364 47 1 0.000148984 -0.000086142 0.000007221 48 1 0.000066793 0.000327400 0.000153543 49 6 0.000508717 -0.000702451 -0.000354446 50 6 0.000748687 -0.000585092 -0.000165002 51 1 -0.000502173 -0.000390899 0.000630113 52 1 -0.000634309 0.000380338 -0.000072875 53 1 0.000329178 0.000578842 -0.000100196 54 6 -0.000085386 0.000785969 0.000756375 55 1 -0.000291480 -0.000034699 -0.000884434 56 6 -0.000033136 -0.000813397 0.000041231 57 1 0.000184675 0.000598581 0.000188152 58 1 0.000032967 -0.000046078 -0.000047684 59 17 0.000066416 -0.000042288 0.000015791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404163 RMS 0.000766520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13535 NET REACTION COORDINATE UP TO THIS POINT = 7.79009 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.423344 0.212472 0.334738 2 6 0 -2.063914 0.125015 -0.675375 3 6 0 -2.264246 -1.115928 -0.203237 4 6 0 -3.166549 -2.064762 -0.953469 5 6 0 -4.603150 -2.117284 -0.370212 6 6 0 -5.304842 -0.804154 -0.557464 7 1 0 -2.539647 0.370196 -1.628544 8 1 0 -3.229105 -1.774692 -2.006818 9 1 0 -2.757496 -3.080537 -0.928011 10 1 0 -5.145688 -2.916540 -0.896179 11 1 0 -4.555554 -2.406808 0.684011 12 1 0 -5.576453 -0.573098 -1.589496 13 6 0 -5.959831 1.548961 -0.090742 14 1 0 -6.314475 1.553907 -1.121720 15 1 0 -6.761989 1.894666 0.567780 16 1 0 -5.164117 2.298039 -0.013323 17 6 0 -4.988884 0.134012 1.768107 18 1 0 -4.144069 0.813785 1.920867 19 1 0 -5.783162 0.475205 2.442807 20 1 0 -4.661945 -0.860412 2.075797 21 6 0 -1.656475 -1.668845 1.055680 22 1 0 -0.942973 -2.467225 0.813940 23 1 0 -1.126352 -0.919394 1.643062 24 1 0 -2.415713 -2.123370 1.704801 25 6 0 -1.237895 1.228634 -0.090828 26 1 0 -1.876415 2.104443 0.076147 27 1 0 -0.834519 0.955831 0.883909 28 6 0 -0.077697 1.644694 -1.016037 29 1 0 0.589311 0.790847 -1.144910 30 1 0 -0.480701 1.870059 -2.010801 31 6 0 1.761159 2.771933 0.271460 32 1 0 2.222292 3.701111 0.590201 33 6 0 0.666265 2.852808 -0.498910 34 6 0 0.086544 4.184341 -0.892721 35 1 0 -0.978349 4.250560 -0.624571 36 1 0 0.607835 5.012317 -0.412064 37 1 0 0.145002 4.330833 -1.977519 38 6 0 2.467562 1.533545 0.733915 39 1 0 1.888100 0.638054 0.510146 40 7 0 -8.021392 -1.672593 0.191658 41 1 0 -8.260968 -2.249122 -0.618111 42 1 0 -7.983376 -2.265382 1.021182 43 1 0 -8.740449 -0.960436 0.320087 44 1 0 -7.056815 -1.200629 0.034377 45 1 0 2.566736 1.574336 1.825591 46 6 0 3.868295 1.397774 0.104853 47 1 0 3.766223 1.354778 -0.982698 48 1 0 4.439498 2.308637 0.331518 49 6 0 4.641414 0.198466 0.590888 50 6 0 5.063299 0.234708 2.033310 51 1 0 4.203352 0.139051 2.707192 52 1 0 5.771593 -0.549944 2.295160 53 1 0 5.536665 1.196609 2.258786 54 6 0 4.916167 -0.804263 -0.259459 55 1 0 4.596058 -0.707701 -1.296143 56 6 0 5.650298 -2.059024 0.047060 57 1 0 5.121478 -2.931437 -0.335652 58 1 0 5.840641 -2.200777 1.109210 59 17 0 7.271074 -2.095574 -0.770883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675714 0.0694941 0.0620944 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.8874259094 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000041 -0.000137 0.000035 Rot= 1.000000 0.000011 -0.000005 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95938190 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10901170D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243920 -0.002113920 -0.001462484 2 6 -0.000194370 0.000296983 -0.000710987 3 6 0.000315994 -0.000087134 -0.000087008 4 6 0.000089336 0.000511784 0.000267908 5 6 -0.000036957 -0.001574059 -0.000476419 6 6 -0.000923382 0.002232964 0.001616297 7 1 0.000563103 0.000097874 0.000974525 8 1 0.000018877 0.000089996 -0.000162427 9 1 0.000129014 -0.000284617 -0.000000517 10 1 0.000429496 0.000998400 0.000630994 11 1 0.000069783 -0.000030928 0.000101087 12 1 -0.000300207 0.000122340 -0.000678521 13 6 0.000597687 0.000079621 0.000377160 14 1 -0.000417014 -0.000359652 -0.001051882 15 1 -0.000866961 0.000478507 0.000560284 16 1 -0.000148972 -0.000053343 0.000171726 17 6 -0.000178796 -0.000772860 0.000561859 18 1 -0.000128618 -0.000043706 0.000060002 19 1 0.000529811 -0.000153359 -0.000291662 20 1 -0.000626204 0.000983546 -0.000314532 21 6 0.000229919 -0.001161397 0.000095484 22 1 -0.000773073 0.000779194 0.000240811 23 1 -0.000121590 -0.000040584 -0.000130739 24 1 0.000595781 0.000267290 -0.000281982 25 6 -0.000435848 -0.001071218 -0.002138199 26 1 -0.000925801 0.000919079 0.000044637 27 1 0.001059854 -0.000416162 0.001747381 28 6 -0.000259942 0.001058154 0.000444237 29 1 0.001042016 -0.000982132 -0.000056911 30 1 -0.000196031 0.000159870 -0.000200843 31 6 -0.000630820 -0.002766046 -0.000944654 32 1 0.000938169 0.003274818 0.000789047 33 6 0.000383067 0.000370016 -0.000273580 34 6 -0.002412839 -0.001475066 0.000173660 35 1 0.002137862 0.000500180 -0.000414361 36 1 0.000276225 0.000840617 0.000581288 37 1 -0.000032517 -0.000157656 -0.000072957 38 6 0.001026909 0.001974128 0.000296339 39 1 -0.001156419 -0.002562818 -0.000572101 40 7 -0.000762203 -0.001107154 -0.000961733 41 1 0.000583406 0.001318049 0.001457643 42 1 -0.000086498 0.000174726 -0.000065422 43 1 -0.000063209 -0.000179892 -0.000010013 44 1 0.000244089 -0.000220095 -0.000164395 45 1 0.000003843 0.000030448 0.000060506 46 6 0.000223777 0.000547766 0.000747135 47 1 -0.000382622 0.000163802 -0.000545066 48 1 -0.000012429 -0.000319903 -0.000230589 49 6 0.000120531 -0.000383117 0.000445605 50 6 -0.000767520 0.000349774 0.000244491 51 1 0.000425218 0.000373224 -0.000672628 52 1 0.000582975 -0.000317677 -0.000098089 53 1 -0.000176727 -0.000379527 0.000154315 54 6 0.000205427 -0.000282429 -0.000759603 55 1 -0.000063269 0.000353468 0.000832373 56 6 0.000277318 0.000848405 0.000618702 57 1 -0.000286863 -0.000663578 -0.000087770 58 1 -0.000030877 -0.000143173 -0.000441697 59 17 0.000055168 -0.000091829 0.000064275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003274818 RMS 0.000791744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13399 NET REACTION COORDINATE UP TO THIS POINT = 7.92408 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.422761 0.210807 0.333813 2 6 0 -2.063211 0.124971 -0.675142 3 6 0 -2.263698 -1.116002 -0.203768 4 6 0 -3.166445 -2.063457 -0.953864 5 6 0 -4.602413 -2.118124 -0.370099 6 6 0 -5.307381 -0.802778 -0.556711 7 1 0 -2.533009 0.378482 -1.621525 8 1 0 -3.228402 -1.771481 -2.006236 9 1 0 -2.757301 -3.079407 -0.930030 10 1 0 -5.145984 -2.912611 -0.894578 11 1 0 -4.553590 -2.407614 0.684862 12 1 0 -5.580698 -0.573191 -1.590218 13 6 0 -5.961965 1.548983 -0.091117 14 1 0 -6.314956 1.547525 -1.127051 15 1 0 -6.769965 1.894451 0.564441 16 1 0 -5.168357 2.299705 -0.009942 17 6 0 -4.989495 0.133278 1.767648 18 1 0 -4.130960 0.798432 1.915989 19 1 0 -5.774141 0.497355 2.439379 20 1 0 -4.685537 -0.864496 2.081721 21 6 0 -1.655823 -1.669583 1.055168 22 1 0 -0.959816 -2.480929 0.813578 23 1 0 -1.109008 -0.923450 1.632710 24 1 0 -2.417152 -2.107529 1.713819 25 6 0 -1.237928 1.226806 -0.091167 26 1 0 -1.881182 2.103612 0.074809 27 1 0 -0.830643 0.956373 0.887227 28 6 0 -0.077112 1.645138 -1.016006 29 1 0 0.594482 0.790411 -1.143518 30 1 0 -0.479008 1.870578 -2.010510 31 6 0 1.761635 2.771566 0.270506 32 1 0 2.218958 3.714408 0.589864 33 6 0 0.666288 2.852966 -0.499194 34 6 0 0.085788 4.183044 -0.892119 35 1 0 -0.969172 4.258498 -0.612169 36 1 0 0.614750 5.014764 -0.420569 37 1 0 0.133024 4.325484 -1.978387 38 6 0 2.468036 1.534461 0.733976 39 1 0 1.891016 0.626880 0.508479 40 7 0 -8.022151 -1.672231 0.192279 41 1 0 -8.262459 -2.243590 -0.616274 42 1 0 -7.982436 -2.264797 1.021511 43 1 0 -8.740491 -0.960400 0.323675 44 1 0 -7.055715 -1.203241 0.033000 45 1 0 2.565027 1.575091 1.825725 46 6 0 3.868948 1.398519 0.105644 47 1 0 3.764399 1.355901 -0.982741 48 1 0 4.440924 2.308544 0.330977 49 6 0 4.642314 0.198208 0.591456 50 6 0 5.063616 0.234347 2.033351 51 1 0 4.203532 0.141842 2.705720 52 1 0 5.772398 -0.551876 2.294263 53 1 0 5.539281 1.194226 2.259141 54 6 0 4.916153 -0.803933 -0.259364 55 1 0 4.591626 -0.704220 -1.293333 56 6 0 5.650503 -2.058462 0.047277 57 1 0 5.121025 -2.933134 -0.334180 58 1 0 5.842035 -2.202437 1.107999 59 17 0 7.271135 -2.095560 -0.770917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676261 0.0694847 0.0620871 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.8246176095 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000012 0.000109 0.000038 Rot= 1.000000 0.000010 -0.000004 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95941968 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10882323D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001193823 0.002008635 0.001009219 2 6 0.001850558 -0.000434047 0.002658166 3 6 0.000213344 -0.000130497 0.000150824 4 6 -0.000076409 0.000136088 0.000276937 5 6 -0.000018733 0.001386803 0.000662947 6 6 0.000384798 -0.001740061 -0.001131160 7 1 -0.001774320 0.000051779 -0.002933790 8 1 -0.000149627 0.000079877 -0.000478725 9 1 0.000131738 -0.000199590 -0.000044871 10 1 -0.000375551 -0.000856148 -0.000416036 11 1 -0.000010171 0.000117977 -0.000385898 12 1 -0.000005119 -0.000039474 0.000263269 13 6 -0.000974045 -0.000831920 -0.001206234 14 1 0.000582056 0.000305726 0.001507838 15 1 0.000326657 -0.000313443 -0.000276945 16 1 -0.000188747 -0.000017502 -0.000165483 17 6 0.000527255 0.000638094 -0.000115936 18 1 -0.000394426 -0.000724673 -0.000145858 19 1 -0.000286084 -0.000108167 0.000089109 20 1 0.000006028 -0.000003536 0.000113069 21 6 -0.000464574 -0.000177209 0.000392319 22 1 0.000133445 0.000129952 0.000067414 23 1 -0.000343824 -0.000505801 -0.000346280 24 1 0.000630964 0.000491604 -0.000414630 25 6 0.000482403 0.000795039 0.001011072 26 1 0.000562257 -0.000561558 -0.000089933 27 1 -0.000209405 0.000243469 -0.000582531 28 6 0.000815136 -0.000876816 0.000599070 29 1 -0.000546414 0.000564891 0.000050290 30 1 -0.000325511 0.000042857 -0.000603822 31 6 0.000901325 0.003298524 0.000530033 32 1 -0.001050849 -0.003223317 -0.000796013 33 6 0.000389663 -0.000102952 -0.000001147 34 6 0.001649290 0.000785087 -0.000269364 35 1 -0.001691848 0.000192657 0.000369621 36 1 -0.000086114 -0.000547221 -0.000169315 37 1 -0.000028684 -0.000210759 0.000152601 38 6 -0.000841160 -0.002616110 -0.000515382 39 1 0.001161941 0.002689372 0.000565336 40 7 0.000562856 0.000631560 0.001063409 41 1 -0.000277101 -0.000750102 -0.000771444 42 1 -0.000156133 -0.000232707 -0.000064220 43 1 -0.000025122 0.000262844 -0.000017481 44 1 -0.000222877 0.000140410 0.000085975 45 1 0.000069617 -0.000016045 0.000125690 46 6 0.000229594 0.000114122 0.000113137 47 1 -0.000114210 0.000098379 0.000100278 48 1 0.000114962 -0.000016817 -0.000109480 49 6 -0.000295831 0.000374565 0.000312757 50 6 0.000372708 -0.000395619 0.000065999 51 1 0.000023904 0.000101485 -0.000158650 52 1 -0.000153174 0.000171116 -0.000074008 53 1 -0.000017374 0.000113791 0.000162767 54 6 0.000151609 -0.000296876 -0.000027038 55 1 0.000098437 -0.000055094 0.000094844 56 6 -0.000289798 -0.000336085 -0.000545707 57 1 0.000196042 0.000303472 0.000069773 58 1 -0.000029781 0.000135838 0.000204304 59 17 0.000048252 -0.000085864 -0.000010685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003298524 RMS 0.000772677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13228 NET REACTION COORDINATE UP TO THIS POINT = 8.05636 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.426582 0.211665 0.333811 2 6 0 -2.061445 0.125240 -0.674212 3 6 0 -2.261885 -1.116195 -0.203151 4 6 0 -3.165611 -2.062920 -0.953915 5 6 0 -4.602098 -2.117722 -0.370057 6 6 0 -5.307983 -0.803986 -0.557808 7 1 0 -2.541168 0.368720 -1.630344 8 1 0 -3.230152 -1.771295 -2.008316 9 1 0 -2.754830 -3.079404 -0.930592 10 1 0 -5.145184 -2.916139 -0.894101 11 1 0 -4.551998 -2.406959 0.684577 12 1 0 -5.583936 -0.573600 -1.590409 13 6 0 -5.964235 1.547044 -0.091824 14 1 0 -6.312924 1.550743 -1.124983 15 1 0 -6.774050 1.889977 0.562316 16 1 0 -5.172024 2.299738 -0.007196 17 6 0 -4.991040 0.133350 1.767114 18 1 0 -4.116609 0.777639 1.909523 19 1 0 -5.768495 0.517758 2.437613 20 1 0 -4.709568 -0.869646 2.087322 21 6 0 -1.655972 -1.670824 1.054696 22 1 0 -0.972152 -2.494150 0.813766 23 1 0 -1.094750 -0.930307 1.624244 24 1 0 -2.420330 -2.090596 1.719170 25 6 0 -1.236518 1.228489 -0.091249 26 1 0 -1.877983 2.104808 0.071879 27 1 0 -0.829779 0.960429 0.888350 28 6 0 -0.075138 1.644538 -1.015209 29 1 0 0.594317 0.790127 -1.140797 30 1 0 -0.479922 1.866804 -2.012400 31 6 0 1.762847 2.773086 0.270975 32 1 0 2.223943 3.703292 0.589455 33 6 0 0.667858 2.854016 -0.499158 34 6 0 0.086197 4.184412 -0.891974 35 1 0 -0.968637 4.263523 -0.603014 36 1 0 0.621459 5.015471 -0.428336 37 1 0 0.122653 4.318677 -1.980141 38 6 0 2.468448 1.533687 0.734264 39 1 0 1.889996 0.637871 0.506905 40 7 0 -8.023826 -1.672223 0.193653 41 1 0 -8.263886 -2.244292 -0.616229 42 1 0 -7.983235 -2.266433 1.021078 43 1 0 -8.741627 -0.960314 0.326689 44 1 0 -7.057557 -1.202900 0.032671 45 1 0 2.563729 1.574553 1.826395 46 6 0 3.868533 1.398725 0.105352 47 1 0 3.757726 1.355724 -0.983127 48 1 0 4.443176 2.307439 0.325211 49 6 0 4.642577 0.198435 0.592146 50 6 0 5.063989 0.233980 2.033517 51 1 0 4.201805 0.146478 2.701336 52 1 0 5.770960 -0.553622 2.294213 53 1 0 5.539803 1.193113 2.263233 54 6 0 4.916728 -0.804004 -0.258775 55 1 0 4.590037 -0.700924 -1.290214 56 6 0 5.650255 -2.058391 0.046103 57 1 0 5.120883 -2.932200 -0.336153 58 1 0 5.840623 -2.202717 1.106793 59 17 0 7.271404 -2.095605 -0.770977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675767 0.0694697 0.0620732 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.7049752921 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000169 -0.000110 -0.000110 Rot= 1.000000 0.000020 -0.000004 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95944927 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10838343D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272476 -0.001326474 -0.000532179 2 6 -0.001526963 -0.000211464 -0.002994019 3 6 -0.000019330 0.000324655 -0.000473205 4 6 -0.000032071 -0.000141437 -0.000754413 5 6 -0.000226700 -0.000129987 -0.000124657 6 6 -0.000416906 0.000509400 0.000485040 7 1 0.001865347 -0.000098223 0.003187361 8 1 0.000207686 -0.000124189 0.000793197 9 1 -0.000320102 0.000388433 -0.000067808 10 1 0.000289825 0.000343022 0.000207048 11 1 -0.000092237 0.000193166 -0.000125750 12 1 0.000198480 -0.000216200 0.000169562 13 6 -0.000430115 0.000818759 0.000939036 14 1 -0.000271442 -0.000114587 -0.000994419 15 1 0.000160995 -0.000030619 -0.000153506 16 1 -0.000357949 -0.000296352 0.000048470 17 6 -0.000626476 0.000245042 0.000317943 18 1 -0.000249923 -0.000259800 -0.000039502 19 1 0.000486346 -0.000219649 -0.000209566 20 1 -0.000063553 0.000195641 -0.000081518 21 6 0.000641574 -0.000678950 -0.000018703 22 1 -0.000452171 0.000553171 0.000337159 23 1 -0.000128919 -0.000072104 -0.000115167 24 1 0.000151091 -0.000137966 0.000207382 25 6 0.000549417 -0.000104250 0.000457329 26 1 -0.000186356 0.000245999 0.000112254 27 1 -0.000441493 0.000006781 -0.000705540 28 6 -0.000407019 0.000588612 -0.000819696 29 1 0.000280807 -0.000206437 -0.000117958 30 1 0.000626891 -0.000044191 0.000984565 31 6 -0.000422779 -0.002540499 -0.000719617 32 1 0.000809823 0.002715479 0.000681812 33 6 -0.000057339 -0.000029325 -0.000178400 34 6 0.000145296 -0.000224453 -0.000484273 35 1 -0.000139700 0.000058481 0.000103709 36 1 0.000059553 -0.000062168 -0.000149646 37 1 0.000097328 0.000141023 0.000521328 38 6 0.000714676 0.002600868 0.000463939 39 1 -0.001031490 -0.002242083 -0.000329896 40 7 0.000567788 -0.000001603 -0.000369504 41 1 -0.000216672 0.000073518 0.000109529 42 1 -0.000075767 -0.000314591 0.000364729 43 1 -0.000181368 0.000192504 -0.000086043 44 1 -0.000200627 0.000068540 0.000302505 45 1 0.000097177 -0.000091990 -0.000010339 46 6 -0.000051442 -0.000826656 -0.000472946 47 1 0.000399458 -0.000207314 0.000477283 48 1 0.000041952 0.000494586 0.000273720 49 6 0.000084586 0.000259184 -0.000422521 50 6 0.000604864 0.000318872 -0.000322639 51 1 -0.000542412 -0.000443700 0.000747680 52 1 -0.000262635 0.000067226 0.000152841 53 1 0.000143835 0.000032153 -0.000249554 54 6 -0.000182033 0.000608335 0.000728111 55 1 -0.000038022 -0.000314900 -0.000934890 56 6 -0.000055912 -0.000329724 -0.000385446 57 1 0.000061860 0.000056738 -0.000034699 58 1 0.000066768 0.000021048 0.000323580 59 17 0.000082027 -0.000079354 -0.000019095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187361 RMS 0.000659412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13221 NET REACTION COORDINATE UP TO THIS POINT = 8.18857 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.428119 0.210695 0.333984 2 6 0 -2.060550 0.123984 -0.675813 3 6 0 -2.262011 -1.116197 -0.204367 4 6 0 -3.166940 -2.062341 -0.954565 5 6 0 -4.603096 -2.116431 -0.370350 6 6 0 -5.307978 -0.803924 -0.557324 7 1 0 -2.533615 0.374938 -1.623498 8 1 0 -3.229892 -1.768916 -2.006773 9 1 0 -2.758572 -3.078146 -0.933165 10 1 0 -5.144502 -2.914768 -0.895449 11 1 0 -4.554726 -2.405431 0.683184 12 1 0 -5.582506 -0.575904 -1.590130 13 6 0 -5.967576 1.546898 -0.091878 14 1 0 -6.313224 1.549949 -1.127841 15 1 0 -6.779311 1.886869 0.559819 16 1 0 -5.177661 2.299451 -0.004595 17 6 0 -4.993061 0.132769 1.767039 18 1 0 -4.101244 0.754530 1.901382 19 1 0 -5.759075 0.538755 2.438192 20 1 0 -4.733181 -0.875543 2.092174 21 6 0 -1.654957 -1.670967 1.054780 22 1 0 -0.986150 -2.507138 0.816374 23 1 0 -1.077999 -0.935425 1.614926 24 1 0 -2.421173 -2.074041 1.729242 25 6 0 -1.235780 1.228510 -0.091146 26 1 0 -1.877920 2.104716 0.072264 27 1 0 -0.832768 0.958706 0.886281 28 6 0 -0.074498 1.645014 -1.015215 29 1 0 0.596444 0.790665 -1.141366 30 1 0 -0.474944 1.869024 -2.010258 31 6 0 1.763729 2.772870 0.270059 32 1 0 2.221444 3.713884 0.589642 33 6 0 0.668498 2.853596 -0.499981 34 6 0 0.086481 4.183932 -0.891440 35 1 0 -0.968184 4.263862 -0.592133 36 1 0 0.627942 5.014063 -0.435055 37 1 0 0.114837 4.317400 -1.978456 38 6 0 2.469690 1.535429 0.735267 39 1 0 1.891192 0.629995 0.512032 40 7 0 -8.022640 -1.672831 0.194397 41 1 0 -8.267372 -2.247347 -0.612698 42 1 0 -7.981904 -2.264368 1.024586 43 1 0 -8.741459 -0.959793 0.325487 44 1 0 -7.059633 -1.200085 0.035041 45 1 0 2.569141 1.576631 1.827358 46 6 0 3.869986 1.398581 0.105862 47 1 0 3.762489 1.355665 -0.981819 48 1 0 4.443129 2.310343 0.327947 49 6 0 4.642108 0.199167 0.591832 50 6 0 5.064025 0.234704 2.033850 51 1 0 4.200658 0.143000 2.705424 52 1 0 5.768228 -0.554334 2.295031 53 1 0 5.542270 1.193160 2.261685 54 6 0 4.916709 -0.803465 -0.259154 55 1 0 4.594095 -0.705315 -1.294844 56 6 0 5.650093 -2.058997 0.045886 57 1 0 5.121047 -2.931330 -0.338200 58 1 0 5.839726 -2.202351 1.107840 59 17 0 7.271520 -2.095715 -0.770804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675614 0.0694572 0.0620638 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.6036311247 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000026 -0.000013 0.000118 Rot= 1.000000 -0.000004 -0.000003 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95947752 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10744204D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577087 -0.000068437 -0.000443782 2 6 0.001419591 0.001021799 0.001652569 3 6 0.000319313 -0.000848724 0.000441016 4 6 -0.000065435 0.000619297 0.000252618 5 6 0.000053925 -0.000484326 -0.000493680 6 6 -0.000439182 0.000437066 -0.000046526 7 1 -0.000973013 0.000134931 -0.001788127 8 1 -0.000106756 0.000081576 -0.000301114 9 1 0.000180882 -0.000467046 0.000048391 10 1 -0.000023250 0.000225209 0.000132948 11 1 0.000201652 -0.000137322 0.000607892 12 1 -0.000048520 0.000192905 -0.000155832 13 6 -0.000586247 -0.000700842 -0.000412077 14 1 0.000029446 -0.000045165 0.000082722 15 1 -0.000289472 0.000151803 0.000145671 16 1 0.000316034 0.000423634 0.000124397 17 6 -0.000173659 -0.000578651 0.000670743 18 1 -0.000355389 -0.000028558 0.000139376 19 1 0.000664581 -0.000253120 -0.000466649 20 1 -0.000237478 0.000675637 -0.000116369 21 6 -0.000211453 -0.000764576 -0.000125969 22 1 -0.000411751 0.000612886 0.000179906 23 1 -0.000179568 0.000009426 -0.000186094 24 1 0.000518425 0.000168560 -0.000277399 25 6 -0.000381182 -0.000437203 -0.001062601 26 1 -0.000132689 0.000013380 0.000006770 27 1 0.000588905 -0.000146330 0.000905082 28 6 0.000774002 -0.000477634 0.000652752 29 1 -0.000157437 0.000161460 0.000048221 30 1 -0.000493985 0.000077739 -0.000765293 31 6 0.000793940 0.002344195 0.000642088 32 1 -0.000802338 -0.002378896 -0.000665103 33 6 0.000406816 0.000060152 0.000217035 34 6 -0.001480686 -0.000502185 0.000633411 35 1 0.001481591 0.000218173 -0.000454582 36 1 0.000046967 0.000321250 0.000283383 37 1 -0.000055419 0.000046445 -0.000429863 38 6 -0.000509561 -0.001504365 -0.000032156 39 1 0.000896061 0.001831390 0.000322346 40 7 -0.001505086 0.000516955 0.000560744 41 1 0.000484153 0.000215228 0.000124626 42 1 -0.000102187 0.000030090 -0.000095687 43 1 0.000407273 -0.000567067 0.000034344 44 1 0.000543888 -0.000273231 -0.000327622 45 1 -0.000159942 0.000144477 -0.000241106 46 6 0.000124075 0.001178483 0.000069527 47 1 0.000025207 -0.000064875 -0.000200710 48 1 -0.000355965 -0.000767532 -0.000080160 49 6 0.000609213 -0.000486825 -0.000028553 50 6 -0.001283135 -0.000281726 0.000627478 51 1 0.001097175 0.000349532 -0.000779774 52 1 0.000315419 -0.000153193 0.000039688 53 1 -0.000167600 -0.000083810 0.000015859 54 6 -0.000096640 -0.000021384 -0.000594250 55 1 0.000066113 0.000225968 0.000743669 56 6 0.000125797 0.000573375 0.000469011 57 1 -0.000153952 -0.000340060 0.000009196 58 1 -0.000016537 -0.000138131 -0.000363266 59 17 0.000042161 -0.000061810 0.000050866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378896 RMS 0.000596106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13144 NET REACTION COORDINATE UP TO THIS POINT = 8.32001 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.429310 0.209065 0.332680 2 6 0 -2.059304 0.125523 -0.674823 3 6 0 -2.260626 -1.116601 -0.204471 4 6 0 -3.166647 -2.060922 -0.955336 5 6 0 -4.602309 -2.117698 -0.369756 6 6 0 -5.311074 -0.804527 -0.557768 7 1 0 -2.533845 0.375152 -1.625401 8 1 0 -3.230838 -1.764558 -2.006601 9 1 0 -2.756531 -3.077513 -0.936163 10 1 0 -5.145084 -2.915092 -0.891812 11 1 0 -4.549512 -2.403700 0.686934 12 1 0 -5.585554 -0.576935 -1.590735 13 6 0 -5.972311 1.544670 -0.093562 14 1 0 -6.311208 1.545394 -1.132682 15 1 0 -6.791518 1.882423 0.553201 16 1 0 -5.185741 2.302146 0.002366 17 6 0 -4.994649 0.131583 1.766595 18 1 0 -4.092958 0.739889 1.899196 19 1 0 -5.751582 0.556445 2.433734 20 1 0 -4.754950 -0.878757 2.098219 21 6 0 -1.654561 -1.671722 1.054127 22 1 0 -0.999340 -2.517193 0.817314 23 1 0 -1.065167 -0.937717 1.605621 24 1 0 -2.421021 -2.060932 1.736280 25 6 0 -1.234190 1.227649 -0.091463 26 1 0 -1.876929 2.104005 0.071556 27 1 0 -0.827783 0.960064 0.888365 28 6 0 -0.072403 1.644610 -1.014775 29 1 0 0.598138 0.790793 -1.140686 30 1 0 -0.474436 1.867595 -2.011162 31 6 0 1.765248 2.774510 0.270479 32 1 0 2.227361 3.704721 0.587417 33 6 0 0.669485 2.854725 -0.498731 34 6 0 0.087378 4.183808 -0.891407 35 1 0 -0.956923 4.275081 -0.583795 36 1 0 0.635922 5.016601 -0.443672 37 1 0 0.106472 4.313572 -1.980122 38 6 0 2.469354 1.536113 0.734301 39 1 0 1.889436 0.639736 0.510042 40 7 0 -8.025600 -1.671106 0.196729 41 1 0 -8.266470 -2.245712 -0.610900 42 1 0 -7.986303 -2.261830 1.027104 43 1 0 -8.741748 -0.957675 0.326942 44 1 0 -7.057564 -1.204520 0.033950 45 1 0 2.566807 1.577520 1.825966 46 6 0 3.870355 1.399246 0.106680 47 1 0 3.769766 1.357155 -0.981072 48 1 0 4.442370 2.306729 0.335070 49 6 0 4.643384 0.198384 0.591612 50 6 0 5.064174 0.233338 2.033702 51 1 0 4.204326 0.148216 2.705368 52 1 0 5.768037 -0.556824 2.296800 53 1 0 5.545619 1.190652 2.258968 54 6 0 4.916253 -0.803161 -0.259702 55 1 0 4.592710 -0.702862 -1.293728 56 6 0 5.650397 -2.058517 0.046287 57 1 0 5.120925 -2.933722 -0.335643 58 1 0 5.842190 -2.202932 1.107469 59 17 0 7.271726 -2.095409 -0.770945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675877 0.0694337 0.0620449 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.4973099426 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000057 0.000043 0.000024 Rot= 1.000000 0.000025 -0.000001 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95947475 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10860527D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001157274 0.001718559 0.000949348 2 6 0.000178455 -0.001122176 0.000150351 3 6 0.000000861 0.000631386 -0.000142173 4 6 0.000072835 -0.000205143 0.000178015 5 6 0.000125368 0.001042907 0.001161767 6 6 0.000672329 -0.001820555 -0.000594614 7 1 -0.000099450 -0.000041941 -0.000085625 8 1 -0.000084120 -0.000035238 -0.000363536 9 1 -0.000221439 0.000282896 -0.000071103 10 1 -0.000145502 -0.000620395 -0.000192686 11 1 -0.000169847 0.000156532 -0.000989826 12 1 -0.000049078 0.000075062 -0.000115832 13 6 -0.000582033 0.000001830 -0.000052642 14 1 0.000299356 0.000302124 0.000656692 15 1 0.000585119 -0.000520349 -0.000472636 16 1 -0.000438934 -0.000378747 -0.000250185 17 6 0.000133460 0.000091826 -0.000140591 18 1 -0.000284683 -0.000404485 -0.000151438 19 1 -0.000238211 -0.000108363 0.000096951 20 1 0.000130288 0.000236518 0.000010004 21 6 -0.000087074 0.000403470 0.000562407 22 1 0.000298677 0.000056830 0.000040108 23 1 -0.000525537 -0.000732187 -0.000458152 24 1 0.000357462 0.000249092 -0.000259287 25 6 0.000651171 0.000391936 0.000877663 26 1 0.000146398 -0.000063012 0.000062956 27 1 -0.000418359 0.000061975 -0.000661926 28 6 -0.000009830 0.000353474 0.000013186 29 1 0.000161345 -0.000127075 0.000010597 30 1 0.000061471 0.000043255 0.000122002 31 6 -0.000725758 -0.002115748 -0.000954330 32 1 0.000763799 0.002758508 0.000657510 33 6 0.000207924 -0.000376613 -0.000148720 34 6 0.002946334 0.001433299 -0.000582256 35 1 -0.002757870 -0.000138069 0.000682674 36 1 -0.000153374 -0.000738591 -0.000303166 37 1 0.000038464 -0.000140666 0.000201296 38 6 0.000976587 0.001201296 0.000168888 39 1 -0.000829798 -0.001918251 -0.000389665 40 7 0.001154931 -0.000304057 -0.000094014 41 1 -0.000286867 -0.000056128 0.000053495 42 1 -0.000101445 -0.000225698 0.000086708 43 1 -0.000402345 0.000514948 -0.000083325 44 1 -0.000528633 0.000110337 0.000358312 45 1 0.000056890 -0.000001521 0.000160457 46 6 0.000151263 -0.000767728 0.000628749 47 1 -0.000437438 0.000230625 -0.000523621 48 1 0.000531065 0.000828731 -0.000053102 49 6 -0.000544823 0.000407693 0.000712033 50 6 0.001096093 -0.000249738 -0.000223548 51 1 -0.000626638 -0.000053483 0.000255630 52 1 -0.000243072 0.000252771 -0.000160602 53 1 0.000012061 0.000054762 0.000058641 54 6 0.000532614 -0.000882295 -0.000077246 55 1 0.000004829 -0.000016788 -0.000004693 56 6 -0.000366346 -0.000483274 -0.000310428 57 1 0.000358000 0.000660539 0.000181453 58 1 -0.000157516 0.000170407 -0.000161794 59 17 -0.000032154 -0.000075274 -0.000025133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946334 RMS 0.000645435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13242 NET REACTION COORDINATE UP TO THIS POINT = 8.45243 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.434898 0.210730 0.333215 2 6 0 -2.057354 0.124359 -0.675188 3 6 0 -2.259994 -1.116139 -0.204639 4 6 0 -3.166412 -2.060310 -0.956006 5 6 0 -4.601437 -2.117106 -0.368924 6 6 0 -5.309694 -0.806651 -0.558717 7 1 0 -2.534564 0.370648 -1.628526 8 1 0 -3.233356 -1.763717 -2.008694 9 1 0 -2.758073 -3.076429 -0.938737 10 1 0 -5.143624 -2.919292 -0.889334 11 1 0 -4.547792 -2.402660 0.685892 12 1 0 -5.587707 -0.578414 -1.591078 13 6 0 -5.976818 1.543429 -0.093638 14 1 0 -6.310186 1.549462 -1.131854 15 1 0 -6.798387 1.874749 0.550410 16 1 0 -5.193712 2.303352 0.006292 17 6 0 -4.997330 0.131923 1.766183 18 1 0 -4.081340 0.720167 1.892461 19 1 0 -5.744695 0.576355 2.432533 20 1 0 -4.778545 -0.881901 2.103777 21 6 0 -1.654859 -1.672142 1.053285 22 1 0 -1.007935 -2.526061 0.817450 23 1 0 -1.054480 -0.945529 1.598017 24 1 0 -2.422577 -2.048741 1.740289 25 6 0 -1.232547 1.227729 -0.090767 26 1 0 -1.875174 2.103258 0.074743 27 1 0 -0.828003 0.957335 0.886819 28 6 0 -0.071394 1.645097 -1.014658 29 1 0 0.600692 0.790978 -1.138478 30 1 0 -0.475074 1.865923 -2.011984 31 6 0 1.765834 2.774519 0.269241 32 1 0 2.223287 3.717676 0.587332 33 6 0 0.670810 2.854945 -0.500425 34 6 0 0.088367 4.186278 -0.891145 35 1 0 -0.962658 4.271935 -0.573391 36 1 0 0.642432 5.014820 -0.450218 37 1 0 0.096889 4.312224 -1.980599 38 6 0 2.471222 1.536519 0.735130 39 1 0 1.893394 0.631213 0.509841 40 7 0 -8.026709 -1.671491 0.197743 41 1 0 -8.268403 -2.247307 -0.608741 42 1 0 -7.990420 -2.260089 1.029781 43 1 0 -8.743163 -0.956236 0.324746 44 1 0 -7.059918 -1.205698 0.037459 45 1 0 2.566915 1.579870 1.827189 46 6 0 3.872123 1.399445 0.107657 47 1 0 3.765624 1.357510 -0.981143 48 1 0 4.445236 2.310724 0.331987 49 6 0 4.643851 0.198403 0.593152 50 6 0 5.065680 0.232807 2.034426 51 1 0 4.205355 0.153151 2.705297 52 1 0 5.766068 -0.558842 2.298228 53 1 0 5.549337 1.189640 2.258657 54 6 0 4.918325 -0.803464 -0.258787 55 1 0 4.594209 -0.700099 -1.291248 56 6 0 5.650000 -2.058471 0.044898 57 1 0 5.120239 -2.928313 -0.339576 58 1 0 5.838215 -2.205064 1.104951 59 17 0 7.271636 -2.095627 -0.771130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674818 0.0694086 0.0620228 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.2066597602 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000201 -0.000042 -0.000018 Rot= 1.000000 0.000005 -0.000006 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95945540 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10612661D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000951662 -0.003398339 -0.001860016 2 6 -0.000562388 0.000702613 -0.001746358 3 6 -0.000054589 -0.000683373 -0.000174710 4 6 -0.000343542 0.000573247 -0.000701590 5 6 -0.000140724 -0.000697302 -0.000421233 6 6 -0.001290207 0.002802711 0.001759945 7 1 0.000930594 0.000040952 0.001532322 8 1 0.000147153 -0.000150059 0.000653594 9 1 0.000205844 -0.000307079 0.000039223 10 1 0.000423041 0.000658300 0.000298871 11 1 -0.000036647 0.000069167 0.000283656 12 1 0.000288624 -0.000189245 0.000054746 13 6 -0.000184639 0.000625184 0.000558427 14 1 -0.000319718 -0.000144554 -0.000950441 15 1 -0.000286597 0.000244229 0.000113811 16 1 -0.000146643 -0.000239227 0.000136578 17 6 -0.000425724 0.000188613 0.000400413 18 1 -0.000470438 -0.000301634 -0.000094808 19 1 0.000303078 -0.000277268 -0.000051319 20 1 0.000050151 0.000519569 -0.000213745 21 6 0.000141082 -0.001300297 -0.000164924 22 1 -0.000475737 0.000574738 0.000165873 23 1 0.000145584 0.000572074 0.000306172 24 1 0.000242015 -0.000022875 -0.000045202 25 6 -0.000093156 -0.000094188 -0.000573024 26 1 -0.000031734 0.000051413 -0.000049611 27 1 0.000256822 -0.000128995 0.000478373 28 6 -0.000014813 -0.000230736 -0.000649193 29 1 -0.000308242 0.000334423 -0.000106379 30 1 0.000420741 -0.000078012 0.000689498 31 6 0.001438970 0.002906775 0.000796673 32 1 -0.000970529 -0.003256434 -0.000756994 33 6 -0.000237833 0.000288112 -0.000476458 34 6 -0.002975739 -0.001661019 -0.000001065 35 1 0.002746051 0.000298283 -0.000796409 36 1 0.000224427 0.001012434 0.000631111 37 1 0.000062406 -0.000031690 0.000386640 38 6 -0.000678163 -0.001090262 -0.000220897 39 1 0.000812842 0.001871219 0.000490379 40 7 -0.000500024 0.000129099 0.000355115 41 1 -0.000031871 -0.000100170 -0.000026921 42 1 -0.000112087 -0.000247350 0.000079511 43 1 0.000224172 -0.000099081 -0.000098957 44 1 0.000205401 0.000331393 -0.000032257 45 1 0.000050126 -0.000150632 -0.000063764 46 6 0.000374504 0.000886631 -0.000203442 47 1 0.000118196 0.000004822 0.000434524 48 1 -0.000315179 -0.000814464 -0.000188933 49 6 0.000302125 -0.000337477 -0.000185956 50 6 0.000708277 0.000719656 -0.000311037 51 1 -0.000842624 -0.000230258 0.000580304 52 1 0.000146027 -0.000190936 -0.000006056 53 1 0.000078856 -0.000170421 -0.000004722 54 6 -0.000375188 0.001108343 0.000668027 55 1 -0.000113622 -0.000119139 -0.000755274 56 6 0.000508136 0.000612979 -0.000247265 57 1 -0.000531343 -0.001218817 -0.000520971 58 1 0.000250555 -0.000048967 0.000772592 59 17 0.000112275 -0.000116678 0.000033553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398339 RMS 0.000787011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13201 NET REACTION COORDINATE UP TO THIS POINT = 8.58443 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.433413 0.207790 0.331758 2 6 0 -2.056490 0.124161 -0.675954 3 6 0 -2.259727 -1.116823 -0.205836 4 6 0 -3.167718 -2.059247 -0.956646 5 6 0 -4.601864 -2.115408 -0.368621 6 6 0 -5.312510 -0.803916 -0.557205 7 1 0 -2.527634 0.376790 -1.623654 8 1 0 -3.234421 -1.762877 -2.008671 9 1 0 -2.758991 -3.076340 -0.939593 10 1 0 -5.142301 -2.916443 -0.889237 11 1 0 -4.549548 -2.400783 0.685174 12 1 0 -5.586709 -0.579944 -1.591304 13 6 0 -5.979629 1.542579 -0.094060 14 1 0 -6.308835 1.547111 -1.136400 15 1 0 -6.808815 1.868060 0.545855 16 1 0 -5.201036 2.303207 0.012504 17 6 0 -4.999092 0.131138 1.765703 18 1 0 -4.068684 0.697421 1.885528 19 1 0 -5.735950 0.595074 2.431281 20 1 0 -4.801572 -0.885738 2.107642 21 6 0 -1.654237 -1.673132 1.053057 22 1 0 -1.020683 -2.536125 0.818353 23 1 0 -1.041726 -0.949102 1.590268 24 1 0 -2.423246 -2.034687 1.746315 25 6 0 -1.231541 1.226615 -0.090607 26 1 0 -1.873641 2.101788 0.076587 27 1 0 -0.823410 0.955316 0.887265 28 6 0 -0.070671 1.645294 -1.014921 29 1 0 0.600405 0.792459 -1.142090 30 1 0 -0.470566 1.869742 -2.009329 31 6 0 1.767510 2.776121 0.269540 32 1 0 2.228683 3.707194 0.585762 33 6 0 0.671102 2.854774 -0.500186 34 6 0 0.087765 4.184360 -0.890791 35 1 0 -0.954007 4.279854 -0.568274 36 1 0 0.645684 5.016969 -0.453749 37 1 0 0.092069 4.309025 -1.979207 38 6 0 2.472467 1.537311 0.735906 39 1 0 1.893580 0.638954 0.511785 40 7 0 -8.027194 -1.672007 0.198980 41 1 0 -8.270521 -2.251541 -0.604759 42 1 0 -7.994337 -2.256083 1.034700 43 1 0 -8.742838 -0.954138 0.319489 44 1 0 -7.062116 -1.201685 0.039943 45 1 0 2.569310 1.580163 1.827770 46 6 0 3.872344 1.400406 0.106854 47 1 0 3.761261 1.358393 -0.981370 48 1 0 4.448579 2.308022 0.326358 49 6 0 4.643836 0.199078 0.593158 50 6 0 5.066427 0.234021 2.035049 51 1 0 4.201640 0.147828 2.706797 52 1 0 5.767294 -0.558799 2.296357 53 1 0 5.550885 1.188513 2.261639 54 6 0 4.917465 -0.802621 -0.259045 55 1 0 4.595203 -0.701159 -1.293867 56 6 0 5.649963 -2.058765 0.044552 57 1 0 5.122229 -2.934468 -0.341658 58 1 0 5.838597 -2.203478 1.106710 59 17 0 7.272176 -2.095816 -0.770749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675450 0.0693926 0.0620117 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1862.2252070877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000026 -0.000048 -0.000002 Rot= 1.000000 -0.000001 -0.000002 0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95944163 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10722642D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001874468 0.003446047 0.001849538 2 6 0.001380001 0.000037526 0.001856426 3 6 0.000197931 -0.000078922 -0.000018136 4 6 0.000099827 -0.000098611 -0.000178855 5 6 -0.000427693 0.000358600 -0.000606162 6 6 0.000991201 -0.003396762 -0.002411144 7 1 -0.001211326 0.000150762 -0.002010008 8 1 0.000054582 -0.000000564 0.000220545 9 1 -0.000163064 0.000246546 -0.000004032 10 1 -0.000249247 -0.000020852 -0.000111851 11 1 0.000198672 -0.000188467 0.000952015 12 1 -0.000078576 0.000312909 0.000122826 13 6 -0.001686025 -0.001298117 -0.000469635 14 1 0.000336260 0.000109206 0.000684738 15 1 0.000615314 -0.000086947 -0.000342921 16 1 0.000593497 0.000782782 0.000144702 17 6 -0.000029865 -0.000398071 0.000495672 18 1 -0.000505676 -0.000075520 0.000130103 19 1 0.000606053 -0.000415607 -0.000574242 20 1 0.000095525 0.000516346 0.000057559 21 6 -0.000065269 -0.000014147 -0.000309361 22 1 -0.000059571 0.000214583 0.000153954 23 1 -0.000279011 -0.000112101 -0.000146724 24 1 0.000159355 -0.000124680 0.000069109 25 6 0.001077912 -0.000483826 0.000538444 26 1 -0.000142143 0.000195842 0.000018091 27 1 -0.000336477 0.000186730 -0.000513031 28 6 0.000326179 0.000026571 0.001117718 29 1 0.000249548 -0.000352565 0.000063238 30 1 -0.000755863 0.000134728 -0.001141721 31 6 -0.001127501 -0.002798829 -0.001042170 32 1 0.000780068 0.002600200 0.000631001 33 6 0.001018141 0.000241468 0.000802654 34 6 0.001869137 0.001286852 0.000400605 35 1 -0.001381447 -0.000178986 0.000300725 36 1 -0.000392629 -0.000841552 -0.000351995 37 1 0.000040759 0.000014758 -0.000423669 38 6 0.000424761 0.001861401 0.000233565 39 1 -0.000566040 -0.001267245 -0.000240589 40 7 -0.001153069 0.001116193 0.000464469 41 1 0.000541677 0.000078139 0.000066462 42 1 0.000006919 -0.000002072 -0.000107768 43 1 0.000177206 -0.000572754 0.000121333 44 1 0.000283548 -0.000688305 -0.000315940 45 1 -0.000005886 0.000027136 0.000027143 46 6 -0.000248828 -0.000642202 -0.000511863 47 1 0.000396436 -0.000302408 0.000306580 48 1 0.000050988 0.000600731 0.000376952 49 6 0.000319049 0.000005442 -0.000409383 50 6 -0.001644909 -0.001151148 0.000698473 51 1 0.001605854 0.000369084 -0.001002195 52 1 -0.000084118 0.000051372 0.000001949 53 1 -0.000033552 0.000568087 0.000127455 54 6 -0.000039235 -0.000157214 -0.000346175 55 1 -0.000034137 0.000079458 0.000339958 56 6 -0.000456228 -0.001136534 -0.000015101 57 1 0.000436790 0.001337086 0.000665347 58 1 -0.000026240 -0.000120022 -0.000493726 59 17 0.000124904 0.000048444 0.000059048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446047 RMS 0.000815277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13011 NET REACTION COORDINATE UP TO THIS POINT = 8.71455 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.439039 0.209448 0.332535 2 6 0 -2.055106 0.124686 -0.675670 3 6 0 -2.258778 -1.117084 -0.206019 4 6 0 -3.167394 -2.059108 -0.957357 5 6 0 -4.601484 -2.117413 -0.368112 6 6 0 -5.311009 -0.808032 -0.559600 7 1 0 -2.531680 0.374166 -1.627910 8 1 0 -3.234135 -1.758765 -2.006865 9 1 0 -2.758615 -3.075485 -0.944007 10 1 0 -5.143237 -2.918581 -0.885473 11 1 0 -4.543635 -2.397223 0.690789 12 1 0 -5.585629 -0.581349 -1.592190 13 6 0 -5.985154 1.540566 -0.094843 14 1 0 -6.302019 1.547732 -1.139543 15 1 0 -6.820450 1.862743 0.537638 16 1 0 -5.210127 2.308911 0.025698 17 6 0 -5.001329 0.130536 1.765448 18 1 0 -4.062375 0.682312 1.882760 19 1 0 -5.729713 0.607516 2.429237 20 1 0 -4.818577 -0.887926 2.111433 21 6 0 -1.654270 -1.673255 1.052861 22 1 0 -1.030504 -2.544306 0.821020 23 1 0 -1.032677 -0.949605 1.583121 24 1 0 -2.423112 -2.023601 1.753508 25 6 0 -1.229018 1.226688 -0.090339 26 1 0 -1.871568 2.102275 0.077310 27 1 0 -0.823715 0.954779 0.886326 28 6 0 -0.069066 1.645597 -1.014191 29 1 0 0.603434 0.792651 -1.140966 30 1 0 -0.473742 1.867910 -2.010950 31 6 0 1.768057 2.775500 0.268471 32 1 0 2.227099 3.714786 0.585327 33 6 0 0.672533 2.856187 -0.499383 34 6 0 0.090447 4.186283 -0.890437 35 1 0 -0.952173 4.283831 -0.568294 36 1 0 0.648863 5.016847 -0.454196 37 1 0 0.094520 4.307775 -1.979662 38 6 0 2.472897 1.539014 0.735827 39 1 0 1.893491 0.635825 0.515506 40 7 0 -8.029182 -1.669928 0.200937 41 1 0 -8.266447 -2.253086 -0.602784 42 1 0 -7.999541 -2.251364 1.038716 43 1 0 -8.742979 -0.951132 0.316435 44 1 0 -7.059079 -1.208747 0.038099 45 1 0 2.573002 1.583029 1.827717 46 6 0 3.873331 1.400217 0.107348 47 1 0 3.768620 1.357977 -0.980413 48 1 0 4.447248 2.310347 0.331613 49 6 0 4.645113 0.198833 0.592385 50 6 0 5.065691 0.232309 2.034490 51 1 0 4.203250 0.151149 2.704289 52 1 0 5.764921 -0.561087 2.296563 53 1 0 5.550170 1.188866 2.261858 54 6 0 4.917400 -0.802662 -0.259516 55 1 0 4.593494 -0.702173 -1.294738 56 6 0 5.650511 -2.059448 0.045054 57 1 0 5.120259 -2.929012 -0.339295 58 1 0 5.840475 -2.205478 1.106387 59 17 0 7.272187 -2.095381 -0.770966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674498 0.0693713 0.0619919 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1861.9323172632 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000004 0.000068 0.000072 Rot= 1.000000 0.000019 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95946708 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10636364D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716257 -0.003358426 -0.002214798 2 6 -0.000435423 -0.000215966 -0.001110445 3 6 -0.000051418 0.000177275 -0.000078246 4 6 0.000063354 0.000117960 0.000373462 5 6 0.000870885 0.000417558 0.001899605 6 6 -0.001062118 0.003027035 0.002555298 7 1 0.000708211 -0.000121779 0.001225498 8 1 -0.000145842 0.000049770 -0.000667204 9 1 0.000088876 -0.000116248 0.000071444 10 1 -0.000177908 -0.000602854 -0.000121027 11 1 -0.000307294 0.000084066 -0.001516102 12 1 -0.000042386 0.000062570 -0.000458792 13 6 0.000319902 0.001499838 0.000340952 14 1 0.000025380 0.000201141 -0.000086965 15 1 0.000003731 -0.000162003 -0.000143712 16 1 -0.001033446 -0.001295946 -0.000391893 17 6 -0.000443395 -0.000476873 0.000274065 18 1 -0.000287473 0.000128244 -0.000063215 19 1 0.000196255 -0.000181026 0.000067112 20 1 0.000024742 0.000540184 -0.000100574 21 6 0.000327876 0.000432773 0.000704822 22 1 0.000015395 0.000439534 0.000166710 23 1 -0.000684019 -0.000982126 -0.000504180 24 1 0.000407375 0.000133837 -0.000392443 25 6 -0.000328866 -0.000024888 -0.000469859 26 1 0.000084168 -0.000102192 -0.000064832 27 1 0.000271556 -0.000128864 0.000602334 28 6 -0.000099575 0.000228772 -0.000829713 29 1 -0.000152504 0.000156719 0.000003095 30 1 0.000426983 -0.000097891 0.000757604 31 6 0.001272152 0.001825335 0.000957437 32 1 -0.000413551 -0.001339155 -0.000321378 33 6 -0.000783408 -0.000460460 -0.000625560 34 6 0.000783531 0.000249077 -0.000169876 35 1 -0.000838478 -0.000310991 0.000180655 36 1 0.000138170 0.000009658 -0.000079758 37 1 0.000083051 0.000213335 -0.000092469 38 6 0.000206332 -0.000938869 0.000206432 39 1 0.000396620 0.000708309 0.000055154 40 7 0.000544107 -0.000862916 -0.000616072 41 1 -0.000199039 0.000326146 0.000710004 42 1 -0.000052184 0.000028299 -0.000190869 43 1 -0.000232644 0.000241405 -0.000063977 44 1 -0.000283149 0.000346965 0.000426976 45 1 -0.000205103 0.000131741 -0.000193804 46 6 0.000477961 0.000567029 0.000275548 47 1 -0.000153869 0.000022011 -0.000319030 48 1 -0.000190874 -0.000480146 -0.000102555 49 6 -0.000269845 0.000451489 0.000307523 50 6 0.000441271 0.000694664 -0.000120088 51 1 -0.000222040 -0.000151645 0.000176648 52 1 0.000121124 -0.000039473 0.000159116 53 1 -0.000192182 -0.000617819 -0.000212438 54 6 0.000349907 -0.000711646 -0.000660474 55 1 0.000237007 0.000002924 0.000817686 56 6 0.000271913 0.001604359 0.000350075 57 1 -0.000467603 -0.001253377 -0.000464123 58 1 -0.000105032 0.000058858 -0.000221660 59 17 -0.000013426 -0.000145300 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358426 RMS 0.000678896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12693 NET REACTION COORDINATE UP TO THIS POINT = 8.84148 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.438486 0.205534 0.330182 2 6 0 -2.053347 0.124031 -0.676357 3 6 0 -2.258467 -1.116568 -0.206617 4 6 0 -3.167674 -2.057174 -0.957761 5 6 0 -4.600653 -2.115459 -0.366032 6 6 0 -5.315345 -0.805267 -0.557767 7 1 0 -2.526737 0.375652 -1.626303 8 1 0 -3.237933 -1.756502 -2.009134 9 1 0 -2.758511 -3.073823 -0.945587 10 1 0 -5.141701 -2.921160 -0.881684 11 1 0 -4.544378 -2.397051 0.688232 12 1 0 -5.591824 -0.582174 -1.592832 13 6 0 -5.989966 1.538427 -0.095276 14 1 0 -6.296198 1.548280 -1.143138 15 1 0 -6.836109 1.852124 0.530201 16 1 0 -5.221924 2.305450 0.035769 17 6 0 -5.004017 0.128828 1.764715 18 1 0 -4.057905 0.668226 1.880100 19 1 0 -5.724601 0.620850 2.425404 20 1 0 -4.839193 -0.889442 2.116350 21 6 0 -1.654093 -1.673038 1.052291 22 1 0 -1.036624 -2.549691 0.822032 23 1 0 -1.025115 -0.957710 1.578132 24 1 0 -2.422937 -2.015647 1.756366 25 6 0 -1.226916 1.225052 -0.090084 26 1 0 -1.868027 2.100780 0.078517 27 1 0 -0.818683 0.953034 0.887177 28 6 0 -0.067954 1.645418 -1.015301 29 1 0 0.604943 0.793175 -1.143030 30 1 0 -0.472700 1.868559 -2.010139 31 6 0 1.770274 2.777845 0.269053 32 1 0 2.229445 3.713926 0.585389 33 6 0 0.673984 2.855981 -0.501313 34 6 0 0.090871 4.187490 -0.890619 35 1 0 -0.958497 4.274733 -0.566285 36 1 0 0.648842 5.014662 -0.453216 37 1 0 0.095268 4.314495 -1.978548 38 6 0 2.474782 1.540066 0.735809 39 1 0 1.895652 0.639814 0.513993 40 7 0 -8.030684 -1.670003 0.202156 41 1 0 -8.268268 -2.255659 -0.597349 42 1 0 -8.007368 -2.245575 1.043676 43 1 0 -8.744676 -0.948461 0.310360 44 1 0 -7.061686 -1.208527 0.044438 45 1 0 2.571862 1.585656 1.827434 46 6 0 3.875657 1.400723 0.108900 47 1 0 3.776129 1.359873 -0.979295 48 1 0 4.448752 2.307653 0.338987 49 6 0 4.644852 0.198566 0.593030 50 6 0 5.065864 0.232013 2.034615 51 1 0 4.204834 0.156575 2.704692 52 1 0 5.762970 -0.562883 2.300447 53 1 0 5.553615 1.185665 2.259394 54 6 0 4.918448 -0.803039 -0.259555 55 1 0 4.594370 -0.697571 -1.291198 56 6 0 5.650027 -2.058432 0.044365 57 1 0 5.120231 -2.934602 -0.338484 58 1 0 5.841392 -2.205700 1.104721 59 17 0 7.272346 -2.095636 -0.771157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675042 0.0693435 0.0619712 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1861.9058767068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000137 -0.000079 0.000114 Rot= 1.000000 -0.000004 0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95942689 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10426962D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002156531 0.004276963 0.002827894 2 6 0.000612742 0.000438317 0.000377983 3 6 0.000179791 -0.000276861 0.000082990 4 6 -0.000425230 0.000132162 -0.000654450 5 6 -0.000916143 0.000153697 -0.001464762 6 6 0.001230232 -0.004562550 -0.003525237 7 1 -0.000245323 0.000081048 -0.000416998 8 1 0.000144031 -0.000208643 0.000664606 9 1 -0.000092442 0.000085605 0.000032432 10 1 0.000239234 0.000659097 0.000119741 11 1 0.000141034 -0.000095940 0.001174992 12 1 0.000274315 -0.000084214 0.000895516 13 6 -0.001654940 -0.001198691 0.000675001 14 1 -0.000019097 0.000176112 -0.000080957 15 1 0.001104530 -0.000478312 -0.000640540 16 1 0.000745778 0.000983118 0.000034966 17 6 -0.000278178 0.000177194 -0.000150535 18 1 -0.000021017 -0.000071825 -0.000041774 19 1 -0.000160165 -0.000148916 -0.000053869 20 1 0.000477348 -0.000221602 0.000220030 21 6 -0.000422906 -0.001573336 -0.000279501 22 1 -0.000381951 0.000568707 0.000025452 23 1 0.000366711 0.000898765 0.000419473 24 1 0.000255524 0.000052505 -0.000318147 25 6 0.000721023 -0.000173016 0.000299697 26 1 -0.000229094 0.000096775 0.000061172 27 1 -0.000251538 0.000035446 -0.000357555 28 6 0.000390797 0.000130279 0.000091017 29 1 -0.000085212 0.000024347 -0.000045296 30 1 0.000004334 0.000018225 -0.000111237 31 6 -0.000834802 -0.000517136 -0.001051814 32 1 0.000100506 0.000374262 0.000096617 33 6 0.000913657 0.000494037 0.000464784 34 6 -0.003159545 -0.001842033 0.000844203 35 1 0.002989321 0.000312461 -0.001014588 36 1 0.000292419 0.001287224 0.000889721 37 1 -0.000108076 -0.000104096 -0.000525622 38 6 0.000272923 0.000524888 -0.000055146 39 1 -0.000357433 -0.000504210 -0.000115052 40 7 -0.000867347 0.001253747 0.000993859 41 1 0.000013815 -0.000575607 -0.000622206 42 1 0.000020234 -0.000261231 0.000082227 43 1 0.000434306 -0.000448632 -0.000051810 44 1 0.000150726 0.000066862 -0.000233686 45 1 0.000080784 -0.000146755 0.000093268 46 6 0.000036112 -0.000075668 0.000336571 47 1 -0.000489383 0.000278718 -0.000330031 48 1 0.000492324 0.000543588 -0.000165689 49 6 0.000523973 -0.000753616 0.000354360 50 6 0.000989646 -0.000230415 -0.000239303 51 1 -0.000974252 -0.000258839 0.000655205 52 1 -0.000203774 0.000109773 -0.000184581 53 1 0.000279736 0.000368313 0.000003125 54 6 -0.000226518 0.000777478 0.001250339 55 1 -0.000154192 -0.000278135 -0.001159376 56 6 -0.000331371 -0.001863616 -0.000599395 57 1 0.000684582 0.001398910 0.000293219 58 1 -0.000127568 0.000269113 0.000227939 59 17 0.000011540 -0.000093836 -0.000099240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562550 RMS 0.000886007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12993 NET REACTION COORDINATE UP TO THIS POINT = 8.97140 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.445379 0.208577 0.332295 2 6 0 -2.051784 0.124515 -0.676138 3 6 0 -2.257670 -1.116286 -0.207149 4 6 0 -3.168328 -2.057175 -0.958195 5 6 0 -4.601146 -2.115871 -0.366726 6 6 0 -5.312372 -0.809588 -0.559885 7 1 0 -2.524179 0.378368 -1.625807 8 1 0 -3.239375 -1.756874 -2.009139 9 1 0 -2.759593 -3.073775 -0.945773 10 1 0 -5.140903 -2.921348 -0.881914 11 1 0 -4.544546 -2.394752 0.689569 12 1 0 -5.589070 -0.583511 -1.591685 13 6 0 -5.994692 1.536990 -0.095266 14 1 0 -6.291692 1.551312 -1.145595 15 1 0 -6.845796 1.842327 0.523506 16 1 0 -5.231537 2.311256 0.046234 17 6 0 -5.006873 0.129793 1.765115 18 1 0 -4.051286 0.654889 1.873784 19 1 0 -5.718690 0.634394 2.426171 20 1 0 -4.854224 -0.889932 2.121890 21 6 0 -1.653788 -1.673993 1.051522 22 1 0 -1.041907 -2.553249 0.820644 23 1 0 -1.019992 -0.958612 1.575009 24 1 0 -2.424322 -2.010289 1.754720 25 6 0 -1.224372 1.224046 -0.089648 26 1 0 -1.865679 2.099195 0.083183 27 1 0 -0.813789 0.948787 0.885402 28 6 0 -0.066727 1.646626 -1.015919 29 1 0 0.606267 0.795037 -1.147826 30 1 0 -0.470937 1.872682 -2.009366 31 6 0 1.770517 2.777502 0.267868 32 1 0 2.229745 3.713923 0.584646 33 6 0 0.674266 2.856476 -0.500195 34 6 0 0.091111 4.185795 -0.890570 35 1 0 -0.949547 4.282647 -0.577766 36 1 0 0.643500 5.020114 -0.446555 37 1 0 0.103812 4.314372 -1.978975 38 6 0 2.475797 1.540355 0.735583 39 1 0 1.897791 0.638648 0.511855 40 7 0 -8.032536 -1.669628 0.203571 41 1 0 -8.267610 -2.265138 -0.592869 42 1 0 -8.015454 -2.237152 1.051633 43 1 0 -8.744329 -0.945007 0.299948 44 1 0 -7.061874 -1.209141 0.046706 45 1 0 2.571097 1.586696 1.827362 46 6 0 3.877142 1.401840 0.108964 47 1 0 3.772070 1.362134 -0.979786 48 1 0 4.452155 2.310871 0.335331 49 6 0 4.646415 0.198665 0.594065 50 6 0 5.067640 0.232160 2.035835 51 1 0 4.204676 0.153476 2.708283 52 1 0 5.763665 -0.563344 2.300767 53 1 0 5.557460 1.185294 2.258585 54 6 0 4.919200 -0.802252 -0.258650 55 1 0 4.598592 -0.698615 -1.293112 56 6 0 5.650137 -2.059128 0.043304 57 1 0 5.121155 -2.928025 -0.344295 58 1 0 5.836052 -2.206277 1.103944 59 17 0 7.272514 -2.095819 -0.771214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674248 0.0693143 0.0619477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1861.6256687915 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000024 0.000124 -0.000088 Rot= 1.000000 0.000002 -0.000002 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95942605 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10786586D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275549 -0.005100012 -0.002912486 2 6 0.000539123 0.000220790 0.000179480 3 6 -0.000145896 -0.000483031 -0.000257851 4 6 0.000147250 0.000276680 -0.000308186 5 6 0.000456518 -0.000716227 0.000160446 6 6 -0.001732551 0.004578415 0.003245070 7 1 -0.000420553 -0.000060628 -0.000509308 8 1 0.000206168 -0.000106387 0.000377702 9 1 0.000040572 -0.000005622 -0.000006138 10 1 -0.000047986 0.000111313 -0.000027939 11 1 0.000094522 -0.000145683 0.000336732 12 1 0.000048433 -0.000007265 -0.000712359 13 6 -0.000399582 0.001123559 -0.000001204 14 1 -0.000063001 -0.000036961 -0.000141857 15 1 -0.000204740 0.000350397 0.000073228 16 1 -0.000376606 -0.000547196 -0.000102341 17 6 -0.000390568 0.000088041 0.000459961 18 1 -0.000413942 -0.000067445 0.000021725 19 1 0.000144768 -0.000186665 0.000043114 20 1 0.000217472 0.000394246 -0.000244555 21 6 0.000183810 0.000010184 -0.000499357 22 1 -0.000012645 0.000151178 0.000083326 23 1 -0.000277808 -0.000030848 0.000021083 24 1 -0.000100767 -0.000260961 0.000428457 25 6 0.000829222 -0.000046507 0.000223017 26 1 -0.000027302 0.000010718 -0.000001579 27 1 -0.000186380 0.000126244 -0.000153874 28 6 0.000295811 -0.000111790 0.000413423 29 1 -0.000075124 0.000012283 0.000159090 30 1 -0.000435155 0.000047388 -0.000562979 31 6 0.000438051 -0.000093061 0.000103335 32 1 0.000001875 0.000137000 0.000034751 33 6 0.000040130 -0.000051091 0.000100959 34 6 0.004228029 0.002426667 -0.000373456 35 1 -0.003768037 -0.000472360 0.001063957 36 1 -0.000445058 -0.001599220 -0.000754768 37 1 0.000127902 -0.000058274 -0.000162900 38 6 0.000111541 0.000265668 -0.000221467 39 1 -0.000049002 0.000011548 0.000124876 40 7 -0.000864393 -0.000485706 -0.000239820 41 1 0.000577578 0.000888739 0.001129174 42 1 0.000024268 0.000195367 -0.000436968 43 1 -0.000083225 -0.000328401 0.000002955 44 1 0.000128017 -0.000222082 -0.000340794 45 1 0.000077551 -0.000238151 0.000061735 46 6 0.000304574 0.000618681 0.000060565 47 1 0.000075528 -0.000090223 0.000279292 48 1 -0.000257676 -0.000514063 -0.000127420 49 6 -0.000039707 0.000225301 0.000028194 50 6 -0.000663304 -0.000494434 0.000525093 51 1 0.000663225 0.000324244 -0.000602750 52 1 0.000122553 -0.000105704 -0.000158737 53 1 -0.000028058 0.000300544 0.000290752 54 6 0.000148695 0.000079842 -0.000324035 55 1 -0.000167773 0.000089291 -0.000092858 56 6 0.000324693 0.001064249 -0.000052132 57 1 -0.000638394 -0.001179368 -0.000384960 58 1 0.000329799 -0.000233353 0.000563542 59 17 0.000112003 -0.000049859 0.000120043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005100012 RMS 0.000866743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13023 NET REACTION COORDINATE UP TO THIS POINT = 9.10163 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.442808 0.204279 0.330305 2 6 0 -2.051126 0.124426 -0.676237 3 6 0 -2.257819 -1.117025 -0.207592 4 6 0 -3.168690 -2.056293 -0.958619 5 6 0 -4.600685 -2.116003 -0.365370 6 6 0 -5.316708 -0.806983 -0.558437 7 1 0 -2.526820 0.376134 -1.628206 8 1 0 -3.237880 -1.755122 -2.007875 9 1 0 -2.759164 -3.072990 -0.947220 10 1 0 -5.141602 -2.920342 -0.877904 11 1 0 -4.539199 -2.391762 0.694163 12 1 0 -5.587818 -0.585700 -1.593751 13 6 0 -5.998562 1.535887 -0.095659 14 1 0 -6.285509 1.550357 -1.150347 15 1 0 -6.861321 1.833908 0.514738 16 1 0 -5.242549 2.313879 0.058946 17 6 0 -5.008310 0.128941 1.765022 18 1 0 -4.049005 0.645003 1.871590 19 1 0 -5.715875 0.640683 2.424828 20 1 0 -4.862452 -0.890425 2.124534 21 6 0 -1.654321 -1.674868 1.050899 22 1 0 -1.048069 -2.557478 0.819500 23 1 0 -1.016361 -0.958083 1.571487 24 1 0 -2.424588 -2.007094 1.759353 25 6 0 -1.221983 1.223301 -0.089157 26 1 0 -1.863303 2.097672 0.089102 27 1 0 -0.809855 0.944381 0.883382 28 6 0 -0.065383 1.647644 -1.016252 29 1 0 0.607955 0.796559 -1.149689 30 1 0 -0.474652 1.873512 -2.010433 31 6 0 1.771448 2.777994 0.268394 32 1 0 2.229424 3.715773 0.585767 33 6 0 0.675882 2.857550 -0.500391 34 6 0 0.093546 4.188953 -0.891057 35 1 0 -0.963694 4.270531 -0.593612 36 1 0 0.634898 5.015910 -0.433366 37 1 0 0.122476 4.319934 -1.978789 38 6 0 2.476945 1.540974 0.736320 39 1 0 1.898876 0.638723 0.513510 40 7 0 -8.034407 -1.669151 0.204804 41 1 0 -8.263585 -2.268602 -0.587809 42 1 0 -8.023596 -2.228670 1.058353 43 1 0 -8.745379 -0.941754 0.289281 44 1 0 -7.061839 -1.212628 0.043825 45 1 0 2.573661 1.584854 1.827793 46 6 0 3.877145 1.402739 0.108261 47 1 0 3.766938 1.362541 -0.980279 48 1 0 4.454956 2.309493 0.329252 49 6 0 4.646531 0.199079 0.593716 50 6 0 5.068239 0.231449 2.036106 51 1 0 4.205467 0.151833 2.707610 52 1 0 5.765066 -0.564082 2.298125 53 1 0 5.556937 1.185860 2.261006 54 6 0 4.918866 -0.801904 -0.259502 55 1 0 4.598004 -0.700519 -1.295886 56 6 0 5.650043 -2.059232 0.043637 57 1 0 5.121899 -2.931811 -0.345124 58 1 0 5.837399 -2.205654 1.105863 59 17 0 7.272809 -2.095884 -0.770881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673532 0.0692956 0.0619311 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1861.3858512094 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000114 -0.000137 -0.000036 Rot= 1.000000 0.000010 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95942522 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10689136D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002207372 0.003860283 0.001841751 2 6 -0.000267226 0.000060399 -0.001170742 3 6 -0.000026172 0.000402481 -0.000036026 4 6 0.000016660 -0.000327604 0.000359539 5 6 0.000133912 0.001231797 0.001782989 6 6 0.001587101 -0.003891753 -0.001969365 7 1 0.000644666 -0.000084523 0.001180146 8 1 -0.000114918 0.000101734 -0.000567155 9 1 -0.000130866 0.000150131 0.000006369 10 1 -0.000347185 -0.000715141 -0.000262103 11 1 -0.000314414 0.000056179 -0.001394530 12 1 -0.000227100 0.000359417 0.000119960 13 6 -0.000983271 -0.000476314 0.000097170 14 1 0.000331846 0.000242048 0.000814179 15 1 0.001094241 -0.000386039 -0.000511586 16 1 -0.000245549 -0.000350430 -0.000292840 17 6 -0.000322956 -0.000694799 -0.000061483 18 1 0.000235518 0.000446994 0.000155583 19 1 -0.000005074 -0.000136537 -0.000228078 20 1 0.000169110 0.000096700 -0.000014196 21 6 0.000049356 0.000682479 0.000873029 22 1 0.000303941 0.000120210 0.000231596 23 1 -0.000852061 -0.001159576 -0.000526533 24 1 0.000612947 0.000182359 -0.000481798 25 6 0.000421045 -0.000197419 -0.000201307 26 1 0.000142461 -0.000062690 -0.000176732 27 1 -0.000019478 0.000042780 0.000297421 28 6 -0.000627942 0.000290308 -0.000915729 29 1 -0.000131098 0.000023580 0.000076991 30 1 0.000454461 -0.000125064 0.000762753 31 6 0.000566572 0.000473834 0.000538527 32 1 -0.000077098 -0.000406397 -0.000027510 33 6 -0.000437873 0.000243298 -0.000181499 34 6 -0.003085213 -0.002019379 0.000041439 35 1 0.002765242 -0.000086085 -0.000628615 36 1 0.000590663 0.001400600 0.000561089 37 1 0.000023814 0.000361329 -0.000110047 38 6 0.000073590 0.000273384 -0.000132036 39 1 0.000058675 0.000183835 -0.000020648 40 7 -0.000070233 0.000959564 0.000176278 41 1 -0.000209614 -0.000414468 0.000081955 42 1 0.000187636 0.000217112 -0.000613093 43 1 0.000192094 -0.000512668 0.000046730 44 1 -0.000293689 -0.000140809 0.000483724 45 1 -0.000025757 0.000079262 0.000251637 46 6 0.000020077 -0.000532341 -0.000539396 47 1 0.000417255 -0.000355486 0.000413682 48 1 -0.000089909 0.000381988 0.000352039 49 6 -0.000065519 0.000219485 -0.000418406 50 6 -0.000370686 0.000283162 -0.000120288 51 1 0.000391797 0.000137786 -0.000305593 52 1 0.000148997 -0.000072189 0.000048837 53 1 -0.000224952 -0.000322695 0.000041021 54 6 0.000021648 -0.000366590 -0.000906619 55 1 0.000116751 0.000202805 0.001070206 56 6 -0.000171446 -0.000292638 0.000104194 57 1 0.000096522 0.000502167 0.000454553 58 1 -0.000023736 -0.000151645 -0.000580519 59 17 0.000099809 0.000011793 0.000129087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003891753 RMS 0.000758372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12822 NET REACTION COORDINATE UP TO THIS POINT = 9.22984 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.448893 0.206606 0.331486 2 6 0 -2.049634 0.124183 -0.676839 3 6 0 -2.256943 -1.116317 -0.207983 4 6 0 -3.168246 -2.055928 -0.958390 5 6 0 -4.599933 -2.115134 -0.364216 6 6 0 -5.314391 -0.809147 -0.559377 7 1 0 -2.523566 0.379949 -1.624612 8 1 0 -3.239470 -1.754865 -2.009381 9 1 0 -2.760128 -3.071866 -0.947535 10 1 0 -5.140199 -2.923421 -0.877218 11 1 0 -4.541979 -2.393449 0.690572 12 1 0 -5.591906 -0.585562 -1.593413 13 6 0 -6.003276 1.533933 -0.094966 14 1 0 -6.283016 1.553985 -1.148990 15 1 0 -6.869635 1.826220 0.510735 16 1 0 -5.251660 2.313475 0.065538 17 6 0 -5.010322 0.128752 1.764253 18 1 0 -4.053786 0.650635 1.870349 19 1 0 -5.719560 0.635923 2.425027 20 1 0 -4.859389 -0.889005 2.120667 21 6 0 -1.653888 -1.674625 1.050864 22 1 0 -1.039741 -2.555027 0.821021 23 1 0 -1.022406 -0.961721 1.577018 24 1 0 -2.424372 -2.012774 1.755090 25 6 0 -1.219563 1.222203 -0.088916 26 1 0 -1.858972 2.096939 0.090444 27 1 0 -0.805849 0.942832 0.883263 28 6 0 -0.065261 1.647677 -1.017365 29 1 0 0.606892 0.796920 -1.153285 30 1 0 -0.473315 1.876556 -2.008543 31 6 0 1.772549 2.779228 0.269665 32 1 0 2.229798 3.715419 0.588866 33 6 0 0.675896 2.857177 -0.500107 34 6 0 0.094031 4.186677 -0.891970 35 1 0 -0.963541 4.264795 -0.617306 36 1 0 0.620620 5.018050 -0.415109 37 1 0 0.149435 4.330858 -1.976102 38 6 0 2.477942 1.542125 0.735987 39 1 0 1.899159 0.640270 0.514225 40 7 0 -8.036182 -1.667594 0.205185 41 1 0 -8.263248 -2.273123 -0.584142 42 1 0 -8.027881 -2.223822 1.059960 43 1 0 -8.748748 -0.941404 0.284707 44 1 0 -7.064232 -1.213055 0.049240 45 1 0 2.576377 1.585648 1.828081 46 6 0 3.878328 1.402308 0.108632 47 1 0 3.774163 1.360882 -0.979550 48 1 0 4.453771 2.310874 0.334284 49 6 0 4.647271 0.199118 0.593021 50 6 0 5.067900 0.231245 2.035023 51 1 0 4.205309 0.153826 2.703692 52 1 0 5.766110 -0.563771 2.298084 53 1 0 5.554507 1.184570 2.263608 54 6 0 4.919402 -0.802367 -0.259809 55 1 0 4.594348 -0.696565 -1.292199 56 6 0 5.650880 -2.059571 0.043958 57 1 0 5.119921 -2.931171 -0.339075 58 1 0 5.842442 -2.206950 1.104904 59 17 0 7.273076 -2.095739 -0.771152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674433 0.0692723 0.0619140 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1861.3723805704 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000019 0.000035 0.000115 Rot= 1.000000 -0.000020 0.000009 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95947166 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10928451D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590392 -0.002950131 -0.001670941 2 6 0.000880561 0.000696388 0.000834965 3 6 0.000066956 -0.000441043 0.000108767 4 6 -0.000293608 0.000548796 -0.000567719 5 6 -0.000387421 -0.000748409 -0.001574213 6 6 -0.001171435 0.002143793 0.000956981 7 1 -0.000466548 -0.000005287 -0.000851419 8 1 0.000043332 -0.000135998 0.000562228 9 1 0.000286921 -0.000520517 0.000046575 10 1 0.000320660 0.000743675 0.000190279 11 1 0.000193689 -0.000157599 0.001303845 12 1 0.000374772 -0.000195562 0.000455053 13 6 -0.001369345 0.000513783 0.000646319 14 1 -0.000186985 -0.000138218 -0.000740489 15 1 0.000394945 0.000202205 -0.000062891 16 1 0.000263552 0.000157122 0.000074628 17 6 -0.000595713 0.000891345 -0.000283670 18 1 0.000109232 0.000306153 0.000153733 19 1 -0.000134620 -0.000020983 0.000250122 20 1 0.000335711 -0.000965809 0.000322708 21 6 -0.000078209 -0.001987223 -0.000421372 22 1 -0.000759384 0.001128517 0.000183297 23 1 0.000429898 0.000876192 0.000332668 24 1 0.000212343 -0.000074515 -0.000260286 25 6 0.000598938 -0.000482294 0.000036763 26 1 -0.000273876 0.000161072 -0.000045451 27 1 -0.000093335 0.000047361 0.000008024 28 6 0.000293070 0.000330492 0.000476147 29 1 0.000290059 -0.000265185 0.000042505 30 1 -0.000350270 0.000062478 -0.000642508 31 6 -0.000989744 -0.000383877 -0.000547893 32 1 0.000036300 0.000336623 0.000015222 33 6 0.001139651 -0.000081816 0.000953388 34 6 0.001428539 0.001557868 0.000827171 35 1 -0.000846982 -0.000331958 0.000105835 36 1 -0.000292552 -0.000942193 -0.000472828 37 1 -0.000250200 0.000077458 -0.000819043 38 6 0.000175946 -0.000279736 0.000308243 39 1 -0.000055542 0.000096520 -0.000069881 40 7 -0.001038525 -0.000057339 0.000022557 41 1 0.000109897 0.000165340 0.000154181 42 1 0.000066930 -0.000064774 0.000161817 43 1 0.000203798 -0.000346250 -0.000018327 44 1 0.000404883 0.000409554 -0.000230605 45 1 -0.000118045 0.000065024 -0.000202988 46 6 0.000445577 0.000472595 -0.000001179 47 1 -0.000123172 0.000088851 -0.000120061 48 1 -0.000127885 -0.000368170 -0.000116900 49 6 0.000356156 -0.000038261 0.000242472 50 6 0.000714645 -0.000311587 -0.000280643 51 1 -0.000607579 -0.000382497 0.000566290 52 1 -0.000365013 0.000171778 -0.000006709 53 1 0.000258049 0.000403553 -0.000186157 54 6 0.000032353 0.000200279 0.000831521 55 1 0.000097657 -0.000384267 -0.000482492 56 6 0.000139624 0.000492252 0.000191676 57 1 -0.000022871 -0.000349905 -0.000343077 58 1 -0.000283481 0.000267410 -0.000206595 59 17 -0.000012694 -0.000203073 -0.000139644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950131 RMS 0.000595231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12996 NET REACTION COORDINATE UP TO THIS POINT = 9.35981 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.448459 0.203952 0.330993 2 6 0 -2.048607 0.124857 -0.675974 3 6 0 -2.256903 -1.115657 -0.207574 4 6 0 -3.168783 -2.055766 -0.958205 5 6 0 -4.601357 -2.116214 -0.365274 6 6 0 -5.317434 -0.808574 -0.558525 7 1 0 -2.524370 0.379148 -1.625810 8 1 0 -3.240083 -1.755452 -2.008786 9 1 0 -2.755661 -3.073266 -0.944847 10 1 0 -5.141419 -2.920765 -0.879506 11 1 0 -4.542503 -2.393969 0.692690 12 1 0 -5.590780 -0.585329 -1.591371 13 6 0 -6.006553 1.532552 -0.095246 14 1 0 -6.288469 1.547935 -1.151070 15 1 0 -6.868171 1.828723 0.512636 16 1 0 -5.253466 2.313299 0.062042 17 6 0 -5.012093 0.129552 1.764609 18 1 0 -4.070188 0.672859 1.875961 19 1 0 -5.731966 0.615980 2.428077 20 1 0 -4.835795 -0.886423 2.117959 21 6 0 -1.653705 -1.675272 1.050753 22 1 0 -1.028108 -2.543261 0.816827 23 1 0 -1.034957 -0.953468 1.585794 24 1 0 -2.424581 -2.029703 1.744951 25 6 0 -1.217195 1.221617 -0.089092 26 1 0 -1.857094 2.097280 0.088228 27 1 0 -0.803372 0.944549 0.883973 28 6 0 -0.063155 1.648277 -1.017923 29 1 0 0.612547 0.797219 -1.154003 30 1 0 -0.474354 1.876050 -2.010296 31 6 0 1.772048 2.778617 0.269487 32 1 0 2.228069 3.716626 0.590314 33 6 0 0.677819 2.858588 -0.499825 34 6 0 0.095871 4.189088 -0.892822 35 1 0 -0.968630 4.256688 -0.632007 36 1 0 0.613537 5.016499 -0.406640 37 1 0 0.161748 4.338868 -1.977304 38 6 0 2.478438 1.541291 0.735390 39 1 0 1.899717 0.641129 0.511224 40 7 0 -8.038954 -1.667939 0.206141 41 1 0 -8.263796 -2.275091 -0.583725 42 1 0 -8.028665 -2.223717 1.061855 43 1 0 -8.751380 -0.942975 0.285477 44 1 0 -7.065918 -1.208280 0.048338 45 1 0 2.574991 1.585375 1.827273 46 6 0 3.879908 1.402683 0.108720 47 1 0 3.777819 1.361931 -0.979650 48 1 0 4.454081 2.309976 0.337195 49 6 0 4.648453 0.199479 0.593695 50 6 0 5.069228 0.231359 2.035518 51 1 0 4.204158 0.143406 2.706010 52 1 0 5.768542 -0.561393 2.295744 53 1 0 5.552118 1.188112 2.263604 54 6 0 4.919956 -0.801841 -0.258715 55 1 0 4.597596 -0.698521 -1.292917 56 6 0 5.650246 -2.058493 0.043220 57 1 0 5.121217 -2.930581 -0.343168 58 1 0 5.837057 -2.206815 1.102991 59 17 0 7.273051 -2.096316 -0.771196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673411 0.0692494 0.0618940 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1861.1304555613 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000034 0.000015 -0.000076 Rot= 1.000000 -0.000006 0.000002 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95951112 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10922568D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001164380 0.001313427 0.000902855 2 6 0.000139538 0.000374584 -0.000600818 3 6 -0.000368507 -0.000508692 0.000064392 4 6 0.000658484 -0.000985225 0.000086836 5 6 0.000327717 0.000664024 0.000868276 6 6 0.000866869 -0.001831197 0.000015336 7 1 0.000283569 -0.000041422 0.000452836 8 1 0.000173527 -0.000132193 0.000169497 9 1 -0.000875515 0.001299790 -0.000188252 10 1 -0.000202656 -0.000441679 -0.000176857 11 1 -0.000131234 0.000009669 -0.000678305 12 1 -0.000286984 0.000206782 -0.000856723 13 6 0.000444667 0.000147258 -0.000793750 14 1 0.000023896 0.000193956 0.000771913 15 1 -0.000511011 -0.000002312 0.000290681 16 1 -0.000196972 -0.000559189 -0.000345435 17 6 -0.000466236 -0.000968246 -0.000273583 18 1 0.001114737 0.000895331 0.000119008 19 1 -0.000787284 0.000304861 0.000328342 20 1 0.000072040 -0.000280970 -0.000083693 21 6 0.000192817 0.000838969 -0.000055157 22 1 0.000330532 -0.000102286 0.000050631 23 1 -0.000616957 -0.000718124 -0.000360002 24 1 -0.000002110 -0.000130477 0.000327735 25 6 0.000533348 0.000414202 0.000082371 26 1 0.000002413 -0.000122817 0.000034595 27 1 -0.000221407 -0.000049792 -0.000175965 28 6 0.000697953 -0.000463354 -0.000633962 29 1 -0.000860518 0.000879003 0.000102350 30 1 0.000388280 -0.000113226 0.000468411 31 6 0.001412034 0.000791870 0.001020514 32 1 -0.000130759 -0.000603817 -0.000153971 33 6 -0.001224015 -0.000258879 -0.001033679 34 6 -0.000918181 -0.000860591 -0.000521526 35 1 0.000916481 0.000081400 -0.000024633 36 1 0.000291039 0.000773302 0.000412981 37 1 -0.000084966 -0.000172833 0.000239606 38 6 0.000259466 0.000552644 -0.000117765 39 1 -0.000236012 -0.000485263 -0.000021313 40 7 0.000966716 -0.000229119 -0.000538528 41 1 0.000139008 0.000681344 0.000799269 42 1 0.000132097 0.000230388 -0.000284723 43 1 -0.000598151 0.000025239 -0.000013695 44 1 -0.000712045 -0.000638434 0.000141069 45 1 0.000009790 -0.000128925 -0.000029610 46 6 -0.000080397 -0.000010419 0.000287319 47 1 -0.000199532 0.000138549 -0.000084349 48 1 0.000220712 0.000256093 -0.000102346 49 6 0.000012665 0.000282663 0.000214929 50 6 -0.001568720 0.000361192 0.000780072 51 1 0.001334143 0.000414344 -0.000862524 52 1 0.000634415 -0.000414079 0.000241788 53 1 -0.000306982 -0.000482692 0.000100122 54 6 -0.000055679 0.000030121 -0.000671382 55 1 -0.000048648 0.000055619 0.000036574 56 6 -0.000023807 -0.000472358 -0.000717035 57 1 -0.000092580 0.000106001 -0.000076719 58 1 0.000353683 -0.000091502 0.000979036 59 17 0.000039606 -0.000022512 0.000086956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831197 RMS 0.000545510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13653 NET REACTION COORDINATE UP TO THIS POINT = 9.49634 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.451070 0.204918 0.331842 2 6 0 -2.048418 0.124716 -0.676532 3 6 0 -2.256940 -1.116617 -0.207534 4 6 0 -3.168085 -2.055530 -0.958120 5 6 0 -4.600779 -2.115776 -0.365159 6 6 0 -5.315180 -0.809788 -0.558747 7 1 0 -2.523986 0.378483 -1.626087 8 1 0 -3.236402 -1.752682 -2.006368 9 1 0 -2.765617 -3.068969 -0.950105 10 1 0 -5.141146 -2.919702 -0.881706 11 1 0 -4.544059 -2.397541 0.690478 12 1 0 -5.593541 -0.588045 -1.593545 13 6 0 -6.007162 1.532565 -0.095254 14 1 0 -6.299255 1.545573 -1.147114 15 1 0 -6.870293 1.830902 0.518930 16 1 0 -5.251233 2.309006 0.050756 17 6 0 -5.012600 0.129988 1.765231 18 1 0 -4.084193 0.702071 1.880201 19 1 0 -5.748515 0.593087 2.431557 20 1 0 -4.810656 -0.883355 2.110083 21 6 0 -1.654014 -1.675413 1.050401 22 1 0 -1.013803 -2.533530 0.814179 23 1 0 -1.048567 -0.951020 1.594395 24 1 0 -2.423509 -2.047073 1.740379 25 6 0 -1.216928 1.222985 -0.089390 26 1 0 -1.857418 2.097773 0.089342 27 1 0 -0.805866 0.943863 0.882023 28 6 0 -0.062528 1.648559 -1.018351 29 1 0 0.603969 0.798295 -1.154960 30 1 0 -0.471430 1.876824 -2.009836 31 6 0 1.773395 2.779481 0.271012 32 1 0 2.230608 3.714242 0.590989 33 6 0 0.677580 2.857361 -0.500378 34 6 0 0.095814 4.187881 -0.893362 35 1 0 -0.966765 4.254140 -0.635646 36 1 0 0.609944 5.017751 -0.403770 37 1 0 0.164336 4.339623 -1.976899 38 6 0 2.478837 1.541659 0.735819 39 1 0 1.900623 0.638202 0.510871 40 7 0 -8.038379 -1.667104 0.206271 41 1 0 -8.267163 -2.264551 -0.584182 42 1 0 -8.020609 -2.230457 1.056750 43 1 0 -8.757877 -0.947750 0.296192 44 1 0 -7.071319 -1.209068 0.047676 45 1 0 2.574735 1.583332 1.827263 46 6 0 3.879637 1.403328 0.108606 47 1 0 3.772026 1.363010 -0.980109 48 1 0 4.455404 2.311395 0.331988 49 6 0 4.648438 0.199589 0.593405 50 6 0 5.068571 0.230906 2.035844 51 1 0 4.209362 0.148238 2.706040 52 1 0 5.772823 -0.560291 2.299467 53 1 0 5.551055 1.185771 2.263063 54 6 0 4.919845 -0.801829 -0.259806 55 1 0 4.597650 -0.699815 -1.294777 56 6 0 5.650594 -2.059518 0.043570 57 1 0 5.121730 -2.932393 -0.341798 58 1 0 5.840583 -2.202483 1.107158 59 17 0 7.273184 -2.096441 -0.771058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673259 0.0692433 0.0618906 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1861.0437419468 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000144 0.000008 -0.000029 Rot= 1.000000 -0.000012 -0.000001 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95948604 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11124782D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372116 -0.001925309 -0.000960853 2 6 0.000254141 -0.000058651 0.000069681 3 6 0.000111609 0.000657998 0.000114551 4 6 -0.001553807 0.002550874 0.000349870 5 6 0.000133343 0.000000882 -0.000469870 6 6 -0.001123588 0.001703560 0.000329617 7 1 0.000160181 -0.000015812 0.000184279 8 1 -0.000390187 0.000239211 -0.000913568 9 1 0.001790179 -0.003071290 0.000299845 10 1 0.000053042 -0.000142776 -0.000065241 11 1 0.000106883 0.000048049 0.000202912 12 1 0.000422852 -0.000057906 0.000820395 13 6 -0.003814240 -0.000131686 0.001110935 14 1 0.000027984 -0.000011210 -0.000135483 15 1 0.002464138 -0.000362735 -0.001313933 16 1 0.000564413 0.000835029 0.000268960 17 6 -0.000134467 0.001409173 -0.000026405 18 1 -0.000831499 -0.000474149 0.000180874 19 1 0.000316992 -0.000227175 -0.000272367 20 1 0.000312367 -0.000457646 0.000089650 21 6 -0.000277641 -0.000933004 0.000639384 22 1 -0.000155756 0.000338334 0.000188487 23 1 -0.000121187 0.000025596 -0.000040257 24 1 0.000755030 0.000334209 -0.000695684 25 6 -0.000734422 -0.000102960 -0.001063036 26 1 -0.000021411 -0.000049093 -0.000101690 27 1 0.000558531 -0.000207382 0.000914076 28 6 -0.001883539 0.001524810 0.000445634 29 1 0.002178212 -0.001961001 -0.000135128 30 1 -0.000314817 0.000198242 -0.000330833 31 6 -0.001443982 -0.001129731 -0.001052084 32 1 0.000236430 0.000947809 0.000225404 33 6 0.001677991 0.000690058 0.000817411 34 6 0.000833457 0.000039655 -0.000104139 35 1 -0.000801817 0.000098787 0.000311228 36 1 0.000013669 -0.000234811 -0.000101893 37 1 -0.000017467 -0.000147904 -0.000096707 38 6 -0.000379224 -0.000952835 -0.000323981 39 1 0.000444227 0.001031792 0.000169736 40 7 -0.002144191 0.001343734 0.002535958 41 1 -0.000434526 -0.001887654 -0.002126018 42 1 0.000054876 0.000061712 -0.000176457 43 1 0.001071879 -0.000494365 0.000086022 44 1 0.001212341 0.001003670 -0.000121216 45 1 0.000078544 0.000005980 0.000396451 46 6 -0.000012243 0.000014692 -0.000455582 47 1 0.000231377 -0.000165724 0.000387098 48 1 -0.000000430 0.000004226 0.000168367 49 6 0.000009376 -0.000205102 -0.000283843 50 6 0.001953617 -0.000917066 -0.000702818 51 1 -0.001424874 -0.000349482 0.000881207 52 1 -0.000888042 0.000621814 -0.000451459 53 1 0.000409527 0.000871386 0.000101096 54 6 0.000048059 -0.000288942 -0.000347769 55 1 0.000058139 0.000164732 0.000444204 56 6 0.000271338 0.000276707 0.001347244 57 1 0.000001867 0.000183929 0.000255553 58 1 -0.000343174 -0.000183316 -0.001442057 59 17 0.000057806 -0.000079935 -0.000025755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814240 RMS 0.000879274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13837 NET REACTION COORDINATE UP TO THIS POINT = 9.63471 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.450527 0.203358 0.331460 2 6 0 -2.047468 0.124418 -0.676191 3 6 0 -2.257350 -1.115081 -0.207510 4 6 0 -3.169059 -2.054782 -0.958464 5 6 0 -4.600902 -2.115788 -0.365943 6 6 0 -5.317548 -0.808367 -0.558537 7 1 0 -2.520659 0.380548 -1.623979 8 1 0 -3.240248 -1.755344 -2.010615 9 1 0 -2.751061 -3.075230 -0.943628 10 1 0 -5.141245 -2.923177 -0.882840 11 1 0 -4.543926 -2.398010 0.690158 12 1 0 -5.591454 -0.585837 -1.592106 13 6 0 -6.010490 1.531632 -0.095376 14 1 0 -6.313441 1.545043 -1.142194 15 1 0 -6.849580 1.839207 0.527558 16 1 0 -5.247979 2.308586 0.036511 17 6 0 -5.013154 0.130497 1.764776 18 1 0 -4.098346 0.722330 1.884810 19 1 0 -5.759121 0.574651 2.433160 20 1 0 -4.786402 -0.881701 2.104024 21 6 0 -1.653762 -1.675633 1.050380 22 1 0 -1.000968 -2.524903 0.814102 23 1 0 -1.060573 -0.947428 1.602283 24 1 0 -2.421769 -2.059384 1.733219 25 6 0 -1.217023 1.221633 -0.089775 26 1 0 -1.858051 2.096815 0.086488 27 1 0 -0.802232 0.945483 0.884797 28 6 0 -0.062833 1.648708 -1.018423 29 1 0 0.618716 0.796819 -1.153850 30 1 0 -0.471221 1.877012 -2.010203 31 6 0 1.773330 2.779001 0.270552 32 1 0 2.229819 3.717602 0.590687 33 6 0 0.678561 2.858451 -0.500114 34 6 0 0.096731 4.188023 -0.893126 35 1 0 -0.965837 4.253780 -0.631638 36 1 0 0.611933 5.017439 -0.405631 37 1 0 0.162000 4.337291 -1.976774 38 6 0 2.479332 1.541226 0.736224 39 1 0 1.899909 0.642813 0.511393 40 7 0 -8.040620 -1.666976 0.207093 41 1 0 -8.264677 -2.269120 -0.590571 42 1 0 -8.017495 -2.236116 1.052594 43 1 0 -8.758352 -0.950490 0.303775 44 1 0 -7.069305 -1.200691 0.047443 45 1 0 2.575723 1.582911 1.828325 46 6 0 3.879442 1.402965 0.108334 47 1 0 3.771125 1.362324 -0.979845 48 1 0 4.455223 2.311723 0.330666 49 6 0 4.648574 0.199367 0.593139 50 6 0 5.069904 0.231288 2.035687 51 1 0 4.208594 0.147276 2.706312 52 1 0 5.771105 -0.558487 2.298663 53 1 0 5.549847 1.190223 2.262589 54 6 0 4.920190 -0.802226 -0.259838 55 1 0 4.595657 -0.698695 -1.293304 56 6 0 5.651467 -2.059469 0.044554 57 1 0 5.120511 -2.929871 -0.337960 58 1 0 5.842502 -2.205030 1.105308 59 17 0 7.273270 -2.096624 -0.771144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673299 0.0692309 0.0618802 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.9110401537 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000245 0.000046 0.000037 Rot= 1.000000 0.000002 0.000001 -0.000010 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95947258 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10996506D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001059052 0.001613172 0.000526529 2 6 0.000788571 0.000757405 0.000545304 3 6 -0.000414508 -0.000985476 0.000362390 4 6 0.002139107 -0.003394539 -0.000568801 5 6 -0.000811160 -0.001260295 -0.000610759 6 6 0.000652661 -0.002086640 -0.000392770 7 1 -0.000573916 0.000040853 -0.001005991 8 1 0.000293593 -0.000356854 0.000968325 9 1 -0.002235407 0.003781675 -0.000365106 10 1 0.000683062 0.001286945 0.000681830 11 1 -0.000019108 0.000175019 -0.000167836 12 1 -0.000225035 0.000197178 -0.000392720 13 6 0.004200728 -0.000166072 -0.000579144 14 1 -0.000627692 -0.000387836 -0.001185016 15 1 -0.003571030 0.000942211 0.002297247 16 1 -0.000165429 -0.000820312 -0.000125480 17 6 0.000338807 -0.000075804 0.000474981 18 1 -0.000593284 -0.000307006 0.000069517 19 1 0.000294841 -0.000435273 -0.000336943 20 1 -0.000269611 0.000913953 -0.000212518 21 6 0.000106967 -0.000655073 -0.000034611 22 1 -0.000474336 0.000599484 0.000032087 23 1 0.000011803 0.000183468 -0.000030001 24 1 0.000178837 -0.000016463 -0.000226292 25 6 0.001259338 0.000194294 0.001018714 26 1 0.000105786 -0.000121351 0.000033402 27 1 -0.000609650 0.000193189 -0.001026760 28 6 0.003101856 -0.002488932 0.000021750 29 1 -0.002853834 0.002645042 0.000343125 30 1 -0.000057253 -0.000106919 -0.000333140 31 6 0.000492939 0.000955803 0.000447894 32 1 -0.000323510 -0.000903201 -0.000255199 33 6 0.000034634 -0.000272520 0.000035962 34 6 -0.000015085 -0.000175553 0.000102142 35 1 -0.000306932 0.000180243 0.000112631 36 1 0.000222102 0.000230291 0.000031012 37 1 -0.000025505 0.000023993 -0.000318787 38 6 0.000281445 0.001292107 0.000374486 39 1 -0.000446910 -0.001042728 -0.000181731 40 7 0.002018782 -0.002076473 -0.003119166 41 1 0.000262501 0.002481021 0.002514585 42 1 0.000104924 -0.000015535 0.000591810 43 1 -0.000992864 0.000428730 -0.000236600 44 1 -0.001350202 -0.000837046 0.000389014 45 1 -0.000016185 0.000049742 -0.000080407 46 6 0.000152994 0.000078357 -0.000193829 47 1 0.000213687 -0.000200116 0.000076700 48 1 -0.000110100 -0.000226326 0.000169799 49 6 0.000234114 -0.000105887 -0.000002414 50 6 -0.000236070 0.001654227 -0.000481892 51 1 -0.000431496 -0.000149446 0.000152227 52 1 0.000673225 -0.000625227 0.000045736 53 1 -0.000060242 -0.000672479 -0.000084246 54 6 0.000042897 0.000100384 0.000475271 55 1 0.000143236 -0.000155240 -0.000003030 56 6 0.000338154 0.001234015 0.000174551 57 1 -0.000362130 -0.000999610 -0.000523194 58 1 -0.000142632 0.000090181 0.000112190 59 17 0.000008574 -0.000200750 -0.000106830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200728 RMS 0.001017002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13406 NET REACTION COORDINATE UP TO THIS POINT = 9.76877 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.452044 0.204843 0.331891 2 6 0 -2.047263 0.125273 -0.676398 3 6 0 -2.257067 -1.115973 -0.206979 4 6 0 -3.167718 -2.056220 -0.958238 5 6 0 -4.600799 -2.116306 -0.366546 6 6 0 -5.316508 -0.809838 -0.558236 7 1 0 -2.522655 0.377548 -1.627991 8 1 0 -3.239275 -1.757258 -2.009755 9 1 0 -2.763150 -3.070635 -0.945989 10 1 0 -5.140473 -2.915927 -0.885465 11 1 0 -4.546089 -2.399850 0.688416 12 1 0 -5.593019 -0.585229 -1.590824 13 6 0 -6.008823 1.532603 -0.094951 14 1 0 -6.324810 1.535543 -1.143107 15 1 0 -6.855292 1.843852 0.535386 16 1 0 -5.243279 2.305658 0.026361 17 6 0 -5.014050 0.131138 1.764615 18 1 0 -4.115577 0.742815 1.894523 19 1 0 -5.771702 0.553839 2.432730 20 1 0 -4.765488 -0.877648 2.098029 21 6 0 -1.653864 -1.675730 1.050837 22 1 0 -0.991451 -2.515376 0.812650 23 1 0 -1.072793 -0.941747 1.609801 24 1 0 -2.421533 -2.071430 1.724614 25 6 0 -1.216083 1.223268 -0.089998 26 1 0 -1.857188 2.098167 0.084571 27 1 0 -0.805431 0.947208 0.883546 28 6 0 -0.060740 1.647956 -1.017959 29 1 0 0.607996 0.797797 -1.150518 30 1 0 -0.470707 1.873382 -2.011685 31 6 0 1.773187 2.779036 0.270484 32 1 0 2.230352 3.715209 0.590094 33 6 0 0.679384 2.858506 -0.500160 34 6 0 0.096494 4.188197 -0.893205 35 1 0 -0.964057 4.254435 -0.624032 36 1 0 0.616510 5.018390 -0.412816 37 1 0 0.153146 4.334318 -1.978495 38 6 0 2.478858 1.541758 0.735982 39 1 0 1.899377 0.639613 0.512697 40 7 0 -8.039176 -1.667857 0.206584 41 1 0 -8.272370 -2.258839 -0.588824 42 1 0 -8.010567 -2.239104 1.052592 43 1 0 -8.760323 -0.952568 0.309948 44 1 0 -7.074223 -1.200513 0.047203 45 1 0 2.577463 1.584244 1.828327 46 6 0 3.879891 1.402721 0.108571 47 1 0 3.777037 1.361288 -0.979535 48 1 0 4.454091 2.310347 0.336028 49 6 0 4.648843 0.199499 0.593322 50 6 0 5.069355 0.232109 2.035276 51 1 0 4.203567 0.136311 2.705666 52 1 0 5.775482 -0.556587 2.292526 53 1 0 5.546127 1.190392 2.265219 54 6 0 4.919886 -0.802196 -0.259104 55 1 0 4.596996 -0.698248 -1.292092 56 6 0 5.650663 -2.058546 0.044166 57 1 0 5.121307 -2.933285 -0.340251 58 1 0 5.838639 -2.207832 1.102809 59 17 0 7.273044 -2.096909 -0.771263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672951 0.0692347 0.0618818 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.9519502897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000321 -0.000061 -0.000041 Rot= 1.000000 -0.000017 -0.000003 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95955806 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10885537D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596957 -0.001479259 -0.000542178 2 6 -0.000362419 -0.000703451 -0.000647623 3 6 0.000099842 0.000691262 -0.000542993 4 6 -0.001221029 0.002189391 -0.000508864 5 6 0.000363679 0.001381474 0.000049788 6 6 -0.000266205 0.001351140 0.001052923 7 1 0.000554150 -0.000057514 0.000988416 8 1 0.000231311 0.000033123 0.000544725 9 1 0.001230846 -0.002087125 0.000098760 10 1 -0.000614637 -0.001361039 -0.000603445 11 1 0.000089572 -0.000079603 0.000335755 12 1 -0.000050675 -0.000090919 -0.000472662 13 6 -0.003733094 0.000157528 -0.000552730 14 1 0.000615345 0.000298226 0.001717500 15 1 0.002287229 -0.000506449 -0.001446023 16 1 0.000035714 0.000222740 0.000003281 17 6 -0.000340372 -0.000464402 0.000542144 18 1 0.000245096 0.000185136 -0.000134435 19 1 -0.000065933 -0.000304504 0.000196091 20 1 -0.000372932 0.000804456 -0.000258029 21 6 0.000446141 0.000645760 -0.000241387 22 1 0.000122017 0.000033706 0.000061550 23 1 -0.000217963 -0.000431979 -0.000256339 24 1 -0.000364202 -0.000360806 0.000566974 25 6 -0.000386752 0.000138495 -0.000517631 26 1 -0.000057599 0.000101982 0.000075584 27 1 0.000193116 -0.000181211 0.000358493 28 6 -0.001771798 0.001685021 -0.000303707 29 1 0.001714901 -0.001563131 -0.000304963 30 1 0.000398115 0.000038371 0.000674214 31 6 0.000702611 -0.000034021 0.000381847 32 1 0.000109559 0.000289012 0.000124728 33 6 -0.000396322 -0.000229536 -0.000785850 34 6 -0.000013694 -0.000683674 -0.000447047 35 1 -0.000324000 0.000356223 0.000148385 36 1 0.000218467 0.000322871 0.000207560 37 1 0.000012122 -0.000104383 0.000148481 38 6 -0.000033697 -0.000778331 0.000212298 39 1 0.000333919 0.000544836 0.000131280 40 7 -0.001235137 0.001229888 0.002624085 41 1 -0.000024500 -0.001299980 -0.001360756 42 1 -0.000087632 0.000387161 -0.000922996 43 1 0.000607838 -0.000402560 0.000133932 44 1 0.000618478 -0.000033290 -0.000266258 45 1 -0.000138537 0.000017781 -0.000365834 46 6 -0.000015970 -0.000105603 0.000198295 47 1 -0.000213841 0.000169059 -0.000216252 48 1 0.000224983 0.000185790 -0.000091430 49 6 -0.000048721 0.000419566 0.000170365 50 6 -0.001871851 -0.000706945 0.000978458 51 1 0.002023287 0.000452917 -0.001210996 52 1 0.000187036 -0.000144587 0.000294394 53 1 -0.000178021 0.000088494 0.000209243 54 6 0.000129923 0.000077552 0.000338815 55 1 -0.000155138 -0.000061600 -0.000568780 56 6 -0.000563887 -0.001386093 -0.001691471 57 1 0.000331784 0.001023949 0.000076001 58 1 0.000387418 0.000150849 0.001555017 59 17 0.000015103 -0.000031764 0.000061298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003733094 RMS 0.000782516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13131 NET REACTION COORDINATE UP TO THIS POINT = 9.90008 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.452232 0.203119 0.331440 2 6 0 -2.046344 0.124067 -0.676944 3 6 0 -2.258326 -1.115045 -0.207135 4 6 0 -3.168440 -2.054669 -0.959135 5 6 0 -4.601163 -2.115656 -0.367539 6 6 0 -5.317417 -0.809270 -0.558691 7 1 0 -2.518828 0.378115 -1.626662 8 1 0 -3.234170 -1.753042 -2.006712 9 1 0 -2.757360 -3.071865 -0.947659 10 1 0 -5.141378 -2.921222 -0.885650 11 1 0 -4.543810 -2.398997 0.688851 12 1 0 -5.594955 -0.586410 -1.592911 13 6 0 -6.013009 1.530722 -0.095687 14 1 0 -6.337955 1.534786 -1.136875 15 1 0 -6.843780 1.849077 0.542358 16 1 0 -5.242259 2.301828 0.013760 17 6 0 -5.015005 0.131698 1.765420 18 1 0 -4.130020 0.766464 1.898136 19 1 0 -5.783672 0.531544 2.436473 20 1 0 -4.746801 -0.871994 2.091688 21 6 0 -1.653542 -1.675137 1.050352 22 1 0 -0.979716 -2.504714 0.809223 23 1 0 -1.081826 -0.939321 1.614603 24 1 0 -2.418012 -2.086784 1.722093 25 6 0 -1.216083 1.222977 -0.090276 26 1 0 -1.857428 2.097789 0.084319 27 1 0 -0.805637 0.946714 0.883622 28 6 0 -0.060891 1.648197 -1.017859 29 1 0 0.614471 0.797174 -1.150588 30 1 0 -0.467069 1.874444 -2.010496 31 6 0 1.774861 2.779887 0.271329 32 1 0 2.231798 3.716543 0.590794 33 6 0 0.679822 2.857975 -0.500577 34 6 0 0.096195 4.187499 -0.893714 35 1 0 -0.961085 4.257560 -0.614311 36 1 0 0.622879 5.019675 -0.422747 37 1 0 0.141609 4.328968 -1.980353 38 6 0 2.480120 1.541825 0.736454 39 1 0 1.901241 0.641285 0.511105 40 7 0 -8.040652 -1.666856 0.208780 41 1 0 -8.272419 -2.257643 -0.591214 42 1 0 -8.008521 -2.242651 1.049905 43 1 0 -8.761203 -0.953251 0.317593 44 1 0 -7.074331 -1.200974 0.046633 45 1 0 2.575501 1.583711 1.827996 46 6 0 3.881013 1.403058 0.108992 47 1 0 3.775567 1.361949 -0.979435 48 1 0 4.456208 2.311119 0.334559 49 6 0 4.649648 0.199560 0.593303 50 6 0 5.068779 0.230561 2.035475 51 1 0 4.208599 0.142246 2.703769 52 1 0 5.777236 -0.557215 2.296241 53 1 0 5.544990 1.188196 2.266342 54 6 0 4.920880 -0.801926 -0.259580 55 1 0 4.598255 -0.699926 -1.294515 56 6 0 5.650736 -2.059448 0.043479 57 1 0 5.121553 -2.929945 -0.342892 58 1 0 5.839472 -2.202417 1.107275 59 17 0 7.273442 -2.096950 -0.770736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673422 0.0692150 0.0618691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.8400045720 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000157 0.000072 0.000006 Rot= 1.000000 0.000003 -0.000003 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95962279 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10947173D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628242 0.000805363 0.000424196 2 6 0.000456047 0.000926436 0.000243039 3 6 0.000072617 -0.000700627 0.000703668 4 6 0.000791367 -0.001039572 0.001358034 5 6 -0.000230629 -0.001045136 -0.000230091 6 6 -0.000182034 -0.000515491 -0.000807501 7 1 -0.000281824 0.000079380 -0.000489254 8 1 -0.000448575 0.000309336 -0.001617501 9 1 -0.000393885 0.000705519 0.000053366 10 1 0.000499866 0.000817306 0.000542738 11 1 -0.000089015 0.000181045 -0.000570124 12 1 0.000125848 -0.000051387 0.000511778 13 6 0.000804035 -0.000009624 0.000609285 14 1 -0.000285503 -0.000157289 -0.000737544 15 1 -0.000569740 0.000102619 0.000379999 16 1 -0.000174562 -0.000207194 -0.000058674 17 6 0.000055771 0.001483893 -0.000171173 18 1 -0.001036711 -0.001008525 -0.000024640 19 1 0.000282951 -0.000157125 -0.000340090 20 1 0.000359127 -0.000326799 0.000220427 21 6 -0.000635641 -0.000338653 0.000255274 22 1 0.000078744 -0.000130988 -0.000055236 23 1 -0.000023968 0.000125764 0.000136299 24 1 0.000538897 0.000382688 -0.000536527 25 6 -0.000077291 -0.000215342 -0.000305591 26 1 -0.000070693 0.000026829 0.000005664 27 1 0.000177647 -0.000057613 0.000172464 28 6 0.001242447 -0.000825416 0.000507613 29 1 -0.000579965 0.000517577 0.000052952 30 1 -0.000322281 0.000090262 -0.000525153 31 6 -0.000714684 -0.000172831 -0.000737710 32 1 -0.000001357 0.000095628 0.000000817 33 6 0.000964737 0.000463520 0.000467141 34 6 0.000384200 -0.000338311 -0.000476347 35 1 -0.000580441 0.000359927 0.000239259 36 1 0.000050332 -0.000034624 0.000111064 37 1 0.000086600 -0.000156125 0.000262638 38 6 0.000055483 0.000162825 -0.000260846 39 1 -0.000081138 -0.000090464 0.000021036 40 7 -0.000095129 -0.000644411 -0.000785290 41 1 0.000031317 0.000461863 0.000715826 42 1 -0.000081680 -0.000126311 0.000153493 43 1 0.000028562 0.000104800 -0.000023205 44 1 0.000044428 0.000125080 0.000167919 45 1 0.000146552 -0.000036936 0.000329397 46 6 0.000009578 0.000185472 -0.000074293 47 1 -0.000004379 0.000060821 0.000124983 48 1 0.000021637 -0.000080497 -0.000030638 49 6 -0.000022351 -0.000050533 -0.000193925 50 6 0.001862713 -0.000495502 -0.000553000 51 1 -0.001310315 -0.000524497 0.000997964 52 1 -0.000764338 0.000458911 -0.000144227 53 1 0.000373393 0.000586638 -0.000059940 54 6 -0.000114271 -0.000032461 -0.000685465 55 1 0.000083862 0.000169706 0.000476195 56 6 0.000687829 0.000827932 0.001669716 57 1 -0.000355183 -0.000651453 0.000032011 58 1 -0.000266311 -0.000296724 -0.001456040 59 17 0.000105546 -0.000098680 0.000003769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862713 RMS 0.000523895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13102 NET REACTION COORDINATE UP TO THIS POINT = 10.03110 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.454691 0.203953 0.331382 2 6 0 -2.046039 0.126446 -0.676642 3 6 0 -2.256638 -1.115103 -0.206983 4 6 0 -3.166400 -2.055192 -0.958880 5 6 0 -4.600125 -2.116369 -0.368660 6 6 0 -5.318579 -0.809784 -0.558987 7 1 0 -2.519815 0.380281 -1.626939 8 1 0 -3.238578 -1.757125 -2.012723 9 1 0 -2.758136 -3.071480 -0.944733 10 1 0 -5.139463 -2.918540 -0.887840 11 1 0 -4.545555 -2.400794 0.685849 12 1 0 -5.596131 -0.586186 -1.591691 13 6 0 -6.015598 1.530969 -0.095306 14 1 0 -6.356625 1.528594 -1.133819 15 1 0 -6.838513 1.854387 0.552210 16 1 0 -5.240928 2.299192 -0.003931 17 6 0 -5.018506 0.132777 1.764501 18 1 0 -4.147821 0.779608 1.904893 19 1 0 -5.795119 0.513553 2.436694 20 1 0 -4.727730 -0.868818 2.087725 21 6 0 -1.653172 -1.675658 1.049840 22 1 0 -0.968624 -2.496967 0.807780 23 1 0 -1.093304 -0.936322 1.621619 24 1 0 -2.416582 -2.097401 1.713293 25 6 0 -1.215420 1.223507 -0.090634 26 1 0 -1.857454 2.098389 0.082974 27 1 0 -0.804381 0.948423 0.884545 28 6 0 -0.058732 1.647641 -1.017202 29 1 0 0.614242 0.796930 -1.147967 30 1 0 -0.466332 1.871783 -2.011651 31 6 0 1.775231 2.779481 0.270176 32 1 0 2.232428 3.716709 0.589262 33 6 0 0.681454 2.858831 -0.500550 34 6 0 0.097018 4.187459 -0.892998 35 1 0 -0.957159 4.263160 -0.599661 36 1 0 0.632015 5.020086 -0.432143 37 1 0 0.130039 4.322416 -1.980361 38 6 0 2.480689 1.542022 0.737419 39 1 0 1.900929 0.640915 0.515317 40 7 0 -8.042171 -1.667651 0.209461 41 1 0 -8.279407 -2.251363 -0.591645 42 1 0 -8.004871 -2.250220 1.045610 43 1 0 -8.762622 -0.956200 0.328853 44 1 0 -7.076249 -1.200148 0.047039 45 1 0 2.579566 1.585430 1.829632 46 6 0 3.880205 1.403135 0.108229 47 1 0 3.772205 1.362566 -0.979788 48 1 0 4.457070 2.310354 0.331218 49 6 0 4.648803 0.199537 0.593182 50 6 0 5.071613 0.231461 2.035847 51 1 0 4.210411 0.138115 2.707957 52 1 0 5.775331 -0.555610 2.296705 53 1 0 5.546783 1.193523 2.263534 54 6 0 4.920350 -0.802264 -0.259644 55 1 0 4.597174 -0.699246 -1.293621 56 6 0 5.651985 -2.059539 0.044998 57 1 0 5.121456 -2.932299 -0.338956 58 1 0 5.841441 -2.207054 1.105050 59 17 0 7.273522 -2.097420 -0.771174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672626 0.0691959 0.0618514 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.5706435110 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000142 -0.000057 0.000030 Rot= 1.000000 -0.000005 -0.000004 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95963598 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10755113D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069668 -0.000639869 -0.000471847 2 6 -0.000252904 -0.001648991 0.000231301 3 6 -0.000183707 0.001409689 -0.000960807 4 6 -0.000757470 0.000688180 -0.001748202 5 6 -0.000181843 0.000852492 -0.000316352 6 6 0.000217465 0.000148947 0.000639440 7 1 0.000039664 -0.000092843 0.000127633 8 1 0.000518165 -0.000310818 0.001790106 9 1 0.000240570 -0.000317302 -0.000078218 10 1 -0.000100370 -0.000365386 -0.000174947 11 1 0.000047726 -0.000060588 0.000520521 12 1 -0.000089586 0.000005238 -0.000324832 13 6 -0.001051940 -0.000376344 -0.000854996 14 1 0.000223386 -0.000052373 0.000635009 15 1 0.000157394 0.000136331 -0.000043803 16 1 0.000108114 0.000214512 0.000207545 17 6 -0.000231448 -0.001771531 0.000810245 18 1 0.000618595 0.000636093 -0.000030133 19 1 0.000000732 -0.000074216 -0.000066134 20 1 -0.000630247 0.001252266 -0.000527048 21 6 0.000576460 -0.000024477 -0.000184460 22 1 -0.000168853 0.000136752 0.000120405 23 1 0.000062419 0.000018730 0.000062763 24 1 -0.000226026 -0.000205595 0.000216999 25 6 0.000313082 0.000454269 0.000658647 26 1 0.000200265 0.000017227 0.000015515 27 1 -0.000223344 -0.000012285 -0.000382876 28 6 -0.000365512 0.000445980 -0.000301824 29 1 0.000319290 -0.000318920 -0.000089052 30 1 0.000263837 0.000018764 0.000402118 31 6 0.000899635 0.000327857 0.000710334 32 1 -0.000028722 -0.000187514 -0.000031206 33 6 -0.000543897 -0.000511284 -0.000573013 34 6 -0.000144873 -0.000082121 -0.000036810 35 1 0.000006233 0.000218733 -0.000053707 36 1 0.000051902 -0.000037489 0.000048504 37 1 0.000006953 0.000042046 -0.000012642 38 6 -0.000048813 0.000344214 0.000333259 39 1 0.000097041 0.000027852 -0.000002659 40 7 0.000370268 0.000023334 0.000639037 41 1 -0.000132391 -0.000428338 -0.000683062 42 1 -0.000075583 -0.000163005 0.000247443 43 1 -0.000128271 0.000443654 0.000032213 44 1 -0.000048766 0.000024748 -0.000022619 45 1 -0.000131839 0.000076333 -0.000332350 46 6 0.000103950 -0.000262252 -0.000003977 47 1 0.000133486 -0.000189732 -0.000019247 48 1 -0.000017784 0.000162772 0.000163164 49 6 0.000451255 -0.000314971 0.000106451 50 6 -0.001407874 0.002025823 -0.000181395 51 1 0.000288374 0.000324319 -0.000452041 52 1 0.001286864 -0.000900427 0.000054342 53 1 -0.000382249 -0.001254220 -0.000011990 54 6 0.000208217 -0.000113219 0.000479171 55 1 0.000060466 -0.000101528 0.000057907 56 6 -0.000514382 -0.000006536 -0.000883129 57 1 0.000132958 0.000264122 -0.000042556 58 1 0.000074652 0.000185239 0.000591566 59 17 0.000058941 -0.000102345 -0.000003706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025823 RMS 0.000506740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13489 NET REACTION COORDINATE UP TO THIS POINT = 10.16600 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.455833 0.203066 0.331315 2 6 0 -2.044910 0.124007 -0.676999 3 6 0 -2.258894 -1.113705 -0.207360 4 6 0 -3.168324 -2.053653 -0.960424 5 6 0 -4.601383 -2.114885 -0.369627 6 6 0 -5.318646 -0.809467 -0.559309 7 1 0 -2.518668 0.377703 -1.627654 8 1 0 -3.233073 -1.752069 -2.008273 9 1 0 -2.757598 -3.070384 -0.948444 10 1 0 -5.140706 -2.918842 -0.888193 11 1 0 -4.544721 -2.399172 0.686268 12 1 0 -5.596355 -0.586234 -1.592450 13 6 0 -6.018127 1.529173 -0.096271 14 1 0 -6.369327 1.522934 -1.130311 15 1 0 -6.831752 1.860579 0.558400 16 1 0 -5.238959 2.296127 -0.015047 17 6 0 -5.019913 0.132176 1.765145 18 1 0 -4.162537 0.801307 1.909577 19 1 0 -5.806727 0.494181 2.436260 20 1 0 -4.713797 -0.862970 2.080083 21 6 0 -1.653577 -1.674473 1.050029 22 1 0 -0.959716 -2.487265 0.807172 23 1 0 -1.105025 -0.932219 1.628980 24 1 0 -2.415489 -2.109201 1.707726 25 6 0 -1.214854 1.223900 -0.090284 26 1 0 -1.855582 2.099145 0.081574 27 1 0 -0.806492 0.948268 0.884188 28 6 0 -0.057793 1.647138 -1.016720 29 1 0 0.617074 0.796323 -1.147234 30 1 0 -0.463103 1.872062 -2.010321 31 6 0 1.777549 2.780823 0.270592 32 1 0 2.235646 3.717549 0.587706 33 6 0 0.682215 2.858167 -0.501114 34 6 0 0.097094 4.187061 -0.893477 35 1 0 -0.952340 4.269374 -0.584843 36 1 0 0.642653 5.019744 -0.445492 37 1 0 0.114628 4.316126 -1.982421 38 6 0 2.481733 1.543588 0.737554 39 1 0 1.901885 0.642442 0.516038 40 7 0 -8.041278 -1.669170 0.211591 41 1 0 -8.281577 -2.251621 -0.591738 42 1 0 -8.001374 -2.253574 1.047029 43 1 0 -8.760795 -0.956543 0.334437 44 1 0 -7.076567 -1.198728 0.045760 45 1 0 2.579958 1.587545 1.829126 46 6 0 3.881681 1.403038 0.108784 47 1 0 3.775119 1.360674 -0.979573 48 1 0 4.457539 2.311577 0.333215 49 6 0 4.651347 0.199707 0.593627 50 6 0 5.069866 0.231164 2.035311 51 1 0 4.207740 0.132049 2.705603 52 1 0 5.785495 -0.555269 2.291307 53 1 0 5.544281 1.185646 2.269133 54 6 0 4.921785 -0.802078 -0.258705 55 1 0 4.600221 -0.697872 -1.291951 56 6 0 5.650553 -2.058982 0.043612 57 1 0 5.120610 -2.930284 -0.342818 58 1 0 5.838178 -2.207553 1.104068 59 17 0 7.273548 -2.097736 -0.770759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673142 0.0691825 0.0618426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.6380778686 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000046 0.000017 -0.000023 Rot= 1.000000 -0.000010 -0.000004 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95962085 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10648107D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266194 -0.000015186 -0.000041394 2 6 0.000022798 0.002371477 -0.000798323 3 6 0.000241306 -0.001800301 0.001107868 4 6 0.000730342 -0.000552424 0.001373554 5 6 0.000233421 -0.000575803 0.000120158 6 6 -0.000280646 0.000183011 -0.000090361 7 1 0.000183454 0.000034452 0.000198873 8 1 -0.000451973 0.000290781 -0.001485656 9 1 -0.000229461 0.000383065 0.000057465 10 1 0.000087524 0.000154661 0.000160891 11 1 -0.000053121 0.000089297 -0.000397868 12 1 -0.000079191 0.000050552 -0.000075555 13 6 0.000087222 0.000495642 0.000045756 14 1 0.000091848 0.000032268 0.000025588 15 1 -0.000113743 -0.000069869 0.000019803 16 1 -0.000489273 -0.000422980 -0.000104241 17 6 -0.000012647 0.002072666 -0.000444519 18 1 -0.000964489 -0.001121264 -0.000077515 19 1 0.000158138 -0.000071282 0.000031534 20 1 0.000503440 -0.000880904 0.000494647 21 6 -0.000360242 -0.000067212 -0.000199037 22 1 0.000014779 0.000070690 -0.000027885 23 1 0.000091918 0.000005233 -0.000015699 24 1 -0.000002979 0.000006312 0.000026781 25 6 -0.000127164 -0.000646179 -0.000749566 26 1 -0.000252520 0.000166450 0.000050992 27 1 0.000309256 -0.000106018 0.000425277 28 6 0.000682505 -0.000377632 0.000458127 29 1 -0.000280547 0.000186967 0.000021921 30 1 -0.000229336 0.000017111 -0.000378679 31 6 -0.000935294 -0.000004566 -0.000906534 32 1 0.000006253 0.000186845 0.000045217 33 6 0.000956548 0.000229948 0.000571880 34 6 -0.000052344 -0.000217823 -0.000256573 35 1 0.000049871 0.000191198 -0.000097103 36 1 0.000008604 0.000030570 0.000112512 37 1 0.000040658 -0.000045264 0.000319455 38 6 0.000295633 -0.000265422 0.000127272 39 1 -0.000008645 0.000054259 -0.000021285 40 7 -0.000023259 -0.000117130 -0.000360954 41 1 0.000176115 0.000376162 0.000550746 42 1 -0.000014583 0.000142796 -0.000205005 43 1 0.000009438 -0.000071039 0.000026447 44 1 -0.000137374 -0.000475967 0.000246759 45 1 0.000020317 0.000029873 0.000129151 46 6 0.000450915 0.000216609 -0.000097243 47 1 0.000021819 0.000096343 0.000167135 48 1 -0.000130191 -0.000336475 -0.000150717 49 6 -0.000555559 0.000648246 -0.000189557 50 6 0.001081615 -0.004101685 0.000893382 51 1 0.000716277 -0.000032684 -0.000330429 52 1 -0.002027933 0.001397492 -0.000306989 53 1 0.000589863 0.002448911 0.000334806 54 6 0.000057671 0.000368318 0.000082148 55 1 -0.000265839 0.000054001 -0.000638404 56 6 0.000339024 -0.000600815 -0.000170560 57 1 -0.000090965 -0.000029076 -0.000091436 58 1 0.000140311 -0.000000661 0.000430529 59 17 0.000036625 -0.000076543 0.000052412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101685 RMS 0.000618166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13432 NET REACTION COORDINATE UP TO THIS POINT = 10.30032 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.457564 0.202542 0.330145 2 6 0 -2.045737 0.126924 -0.677318 3 6 0 -2.257563 -1.114628 -0.206765 4 6 0 -3.166705 -2.053414 -0.960216 5 6 0 -4.600163 -2.115500 -0.369966 6 6 0 -5.319338 -0.809586 -0.560007 7 1 0 -2.516689 0.379869 -1.628218 8 1 0 -3.235452 -1.750832 -2.010935 9 1 0 -2.757360 -3.069197 -0.949779 10 1 0 -5.138980 -2.919306 -0.888579 11 1 0 -4.545430 -2.399381 0.684870 12 1 0 -5.601883 -0.587378 -1.593436 13 6 0 -6.022019 1.528855 -0.096401 14 1 0 -6.382037 1.519743 -1.127009 15 1 0 -6.829491 1.864311 0.565133 16 1 0 -5.240227 2.292116 -0.025599 17 6 0 -5.022834 0.133639 1.764289 18 1 0 -4.180584 0.815544 1.915071 19 1 0 -5.818374 0.473938 2.437907 20 1 0 -4.692773 -0.858795 2.077150 21 6 0 -1.653427 -1.675211 1.049982 22 1 0 -0.948127 -2.477854 0.804941 23 1 0 -1.114956 -0.930050 1.635253 24 1 0 -2.413053 -2.123727 1.702178 25 6 0 -1.214643 1.223437 -0.090813 26 1 0 -1.856363 2.099007 0.081824 27 1 0 -0.804588 0.947719 0.884563 28 6 0 -0.056507 1.646924 -1.016184 29 1 0 0.616987 0.796042 -1.145518 30 1 0 -0.462069 1.870086 -2.011260 31 6 0 1.777362 2.780859 0.269410 32 1 0 2.235660 3.718234 0.586188 33 6 0 0.683043 2.858883 -0.500792 34 6 0 0.097562 4.187134 -0.893480 35 1 0 -0.946312 4.277186 -0.572125 36 1 0 0.652746 5.020789 -0.457618 37 1 0 0.101069 4.310459 -1.983405 38 6 0 2.483076 1.543653 0.737819 39 1 0 1.904075 0.642469 0.515163 40 7 0 -8.041483 -1.668864 0.213267 41 1 0 -8.284953 -2.248528 -0.590310 42 1 0 -7.999929 -2.254375 1.047868 43 1 0 -8.760483 -0.955573 0.339667 44 1 0 -7.077723 -1.203701 0.049620 45 1 0 2.579601 1.589700 1.829624 46 6 0 3.883804 1.403239 0.109904 47 1 0 3.779376 1.362671 -0.977862 48 1 0 4.460218 2.309254 0.336013 49 6 0 4.650731 0.199829 0.593372 50 6 0 5.071861 0.228717 2.036023 51 1 0 4.208875 0.132752 2.701448 52 1 0 5.774329 -0.556080 2.291641 53 1 0 5.539071 1.198051 2.271218 54 6 0 4.921507 -0.801309 -0.259900 55 1 0 4.597434 -0.698491 -1.294747 56 6 0 5.651175 -2.059636 0.043317 57 1 0 5.120805 -2.930141 -0.343698 58 1 0 5.839249 -2.204579 1.106286 59 17 0 7.273706 -2.098017 -0.770503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672620 0.0691657 0.0618279 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.4157050059 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000140 0.000062 0.000030 Rot= 1.000000 0.000002 -0.000005 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95957681 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10494315D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519450 0.000433955 0.000359262 2 6 0.000115886 -0.002228839 0.001019248 3 6 0.000000377 0.002043972 -0.000810319 4 6 -0.000315421 0.000498257 -0.000766317 5 6 -0.000148153 0.000399161 -0.000532569 6 6 -0.000241752 -0.000452357 -0.000882942 7 1 -0.000305224 0.000065503 -0.000327743 8 1 0.000037111 -0.000200643 0.000539730 9 1 0.000183942 -0.000437845 0.000036438 10 1 0.000022072 0.000024084 -0.000004632 11 1 0.000082932 -0.000070478 0.000388751 12 1 0.000336039 -0.000183749 0.000666123 13 6 -0.000625082 -0.000379230 0.000409189 14 1 -0.000042901 0.000056421 -0.000210252 15 1 0.000325600 -0.000234815 -0.000329194 16 1 0.000046413 0.000326972 0.000020024 17 6 -0.000303917 -0.001602798 0.000723638 18 1 0.000301679 0.000400413 0.000074199 19 1 0.000510781 -0.000076878 -0.000395397 20 1 -0.000614246 0.001248851 -0.000471712 21 6 0.000157151 -0.000243250 0.000260231 22 1 -0.000143078 0.000056187 0.000100502 23 1 -0.000092473 -0.000123611 -0.000024346 24 1 0.000290459 0.000263659 -0.000299805 25 6 0.000245923 0.000584439 0.000595603 26 1 0.000297466 -0.000092206 0.000023381 27 1 -0.000238300 0.000033272 -0.000354873 28 6 -0.000289288 0.000180306 -0.000130496 29 1 0.000203486 -0.000193076 -0.000013169 30 1 0.000102415 0.000027660 0.000215130 31 6 0.001105468 0.000109114 0.000381542 32 1 -0.000057056 -0.000127257 -0.000010779 33 6 -0.000580738 -0.000387374 -0.000660706 34 6 0.000720872 0.000461855 -0.000437428 35 1 -0.000601277 0.000067099 0.000147668 36 1 -0.000195496 -0.000302206 -0.000021990 37 1 0.000148736 -0.000117324 0.000441179 38 6 0.000004156 0.000421763 -0.000217715 39 1 -0.000059716 -0.000061612 0.000116540 40 7 -0.001331276 -0.000421540 0.000733626 41 1 0.000167647 -0.000033862 0.000153205 42 1 -0.000294572 -0.000071058 -0.000257815 43 1 0.000527765 -0.000181586 -0.000035832 44 1 0.000790930 0.000594242 -0.000360556 45 1 0.000061978 -0.000144228 -0.000019159 46 6 -0.000437926 0.000170519 0.000207928 47 1 -0.000192922 0.000065586 -0.000359031 48 1 0.000250923 0.000494803 0.000064685 49 6 0.000644399 -0.000315837 0.000357660 50 6 -0.001467213 0.006466349 -0.001116071 51 1 -0.000825789 -0.000265751 0.000784109 52 1 0.003024580 -0.002214887 0.001166686 53 1 -0.000934485 -0.004069650 -0.000849492 54 6 -0.000087270 -0.000333471 -0.000793984 55 1 0.000256247 0.000000000 0.000722175 56 6 0.000093131 0.000604225 0.000838063 57 1 -0.000092598 -0.000231048 0.000167549 58 1 -0.000185095 -0.000200349 -0.000997727 59 17 0.000166151 -0.000099856 -0.000022014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466349 RMS 0.000816005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13216 NET REACTION COORDINATE UP TO THIS POINT = 10.43247 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459168 0.202723 0.330551 2 6 0 -2.044517 0.126499 -0.676608 3 6 0 -2.257728 -1.112792 -0.207374 4 6 0 -3.166593 -2.053296 -0.961188 5 6 0 -4.599785 -2.115406 -0.370962 6 6 0 -5.320677 -0.810573 -0.560386 7 1 0 -2.517419 0.381207 -1.627237 8 1 0 -3.237528 -1.753717 -2.013409 9 1 0 -2.756336 -3.069921 -0.947450 10 1 0 -5.138105 -2.919241 -0.889238 11 1 0 -4.543691 -2.398706 0.685252 12 1 0 -5.600216 -0.587532 -1.591932 13 6 0 -6.025358 1.528377 -0.096543 14 1 0 -6.399380 1.514890 -1.123288 15 1 0 -6.823538 1.867731 0.572967 16 1 0 -5.240963 2.291905 -0.041130 17 6 0 -5.024043 0.133022 1.764429 18 1 0 -4.195944 0.832950 1.921142 19 1 0 -5.825699 0.456797 2.437408 20 1 0 -4.678181 -0.853203 2.072271 21 6 0 -1.652677 -1.675257 1.048979 22 1 0 -0.936349 -2.467765 0.802237 23 1 0 -1.127270 -0.927561 1.642966 24 1 0 -2.411033 -2.136918 1.691711 25 6 0 -1.213477 1.224103 -0.089966 26 1 0 -1.853377 2.099649 0.083315 27 1 0 -0.804051 0.946619 0.884236 28 6 0 -0.055889 1.646315 -1.015871 29 1 0 0.618190 0.794899 -1.142984 30 1 0 -0.460719 1.868221 -2.011406 31 6 0 1.778987 2.781165 0.268893 32 1 0 2.237029 3.718728 0.585110 33 6 0 0.683825 2.858282 -0.501764 34 6 0 0.098541 4.187372 -0.893074 35 1 0 -0.943206 4.282247 -0.558420 36 1 0 0.662121 5.019157 -0.466669 37 1 0 0.090892 4.305604 -1.982541 38 6 0 2.483841 1.544386 0.738254 39 1 0 1.904127 0.642786 0.518655 40 7 0 -8.042948 -1.668999 0.214538 41 1 0 -8.288238 -2.244600 -0.590741 42 1 0 -8.002468 -2.257866 1.045505 43 1 0 -8.757425 -0.954562 0.345570 44 1 0 -7.074021 -1.203397 0.048247 45 1 0 2.582975 1.590551 1.829959 46 6 0 3.883725 1.404206 0.109356 47 1 0 3.777524 1.364218 -0.978779 48 1 0 4.460769 2.312089 0.334186 49 6 0 4.651288 0.199904 0.593239 50 6 0 5.069043 0.231184 2.035916 51 1 0 4.209304 0.129517 2.708129 52 1 0 5.787540 -0.554858 2.298913 53 1 0 5.543200 1.182125 2.268910 54 6 0 4.921932 -0.801900 -0.260023 55 1 0 4.598168 -0.698475 -1.293994 56 6 0 5.651661 -2.059942 0.043993 57 1 0 5.120454 -2.931499 -0.341348 58 1 0 5.840350 -2.207736 1.104507 59 17 0 7.274074 -2.098491 -0.770624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672211 0.0691490 0.0618140 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.2214998310 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000080 -0.000089 0.000087 Rot= 1.000000 -0.000017 -0.000001 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95955887 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10406402D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087795 -0.000477751 -0.000546936 2 6 -0.000218801 0.000687061 -0.000411634 3 6 -0.000154337 -0.000614971 -0.000135381 4 6 -0.000008938 0.000290009 -0.000851219 5 6 0.000013520 0.000264960 0.000608345 6 6 0.000119729 0.000341967 0.001129212 7 1 0.000051927 -0.000092896 0.000147750 8 1 0.000411923 -0.000203265 0.001031303 9 1 -0.000089085 0.000272300 -0.000108628 10 1 -0.000094382 -0.000187855 0.000002760 11 1 -0.000105368 0.000015699 -0.000410503 12 1 -0.000245517 0.000099493 -0.000780178 13 6 -0.000226210 -0.000196090 -0.000361789 14 1 0.000267611 -0.000021244 0.000424506 15 1 0.000026434 0.000030322 -0.000082175 16 1 -0.000419815 -0.000303714 0.000124096 17 6 0.000014256 0.000446059 0.000089431 18 1 -0.000173897 -0.000426128 -0.000167692 19 1 -0.000079581 -0.000002769 0.000110842 20 1 -0.000077875 0.000130455 -0.000123561 21 6 0.000241881 0.000054198 -0.000301515 22 1 -0.000217313 0.000157605 0.000121681 23 1 -0.000061908 -0.000184935 -0.000069378 24 1 -0.000007717 -0.000029813 0.000177116 25 6 0.000144556 -0.000310008 0.000033055 26 1 -0.000185362 0.000241008 0.000056801 27 1 0.000091880 0.000033001 0.000128165 28 6 0.000193999 -0.000134994 -0.000031880 29 1 -0.000016471 0.000066800 -0.000095210 30 1 0.000052283 -0.000002811 0.000183381 31 6 0.000020409 0.000049014 -0.000107454 32 1 -0.000030565 -0.000086832 -0.000030785 33 6 0.000262373 -0.000011774 0.000049923 34 6 -0.000676334 -0.000266602 0.000351016 35 1 0.000787762 0.000021142 -0.000427566 36 1 -0.000039022 0.000180050 0.000207431 37 1 -0.000005067 0.000074206 -0.000127659 38 6 0.000202786 0.000313003 0.000135550 39 1 0.000022562 0.000005599 -0.000052931 40 7 0.001708871 0.000171544 -0.000300883 41 1 -0.000170505 -0.000160014 -0.000171528 42 1 -0.000033186 -0.000503762 0.000478106 43 1 -0.000624091 0.000757643 -0.000019725 44 1 -0.000874530 -0.000331193 0.000230279 45 1 -0.000080661 0.000028672 -0.000083684 46 6 0.000294793 0.000409520 -0.000012772 47 1 -0.000022197 -0.000073191 -0.000062503 48 1 -0.000248541 -0.000414263 -0.000028181 49 6 0.000062341 -0.000346029 -0.000204255 50 6 0.002059034 -0.007387876 0.001136545 51 1 0.000193773 0.000238662 -0.000452964 52 1 -0.003313711 0.002526322 -0.001550270 53 1 0.001293241 0.004590141 0.000818554 54 6 0.000019346 0.000144231 0.000392703 55 1 0.000168503 -0.000023841 0.000177192 56 6 -0.000301422 -0.000028060 -0.000529653 57 1 0.000129370 0.000158644 -0.000026833 58 1 -0.000009395 0.000148521 0.000343960 59 17 0.000044435 -0.000125165 -0.000022380 ------------------------------------------------------------------- Cartesian Forces: Max 0.007387876 RMS 0.000826545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13005 NET REACTION COORDINATE UP TO THIS POINT = 10.56252 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.460747 0.202083 0.329862 2 6 0 -2.044784 0.126075 -0.676570 3 6 0 -2.258722 -1.112834 -0.207518 4 6 0 -3.167330 -2.051735 -0.961913 5 6 0 -4.600357 -2.114183 -0.370644 6 6 0 -5.320914 -0.810187 -0.560295 7 1 0 -2.518307 0.380488 -1.627169 8 1 0 -3.231675 -1.748966 -2.009258 9 1 0 -2.756960 -3.067776 -0.951556 10 1 0 -5.138867 -2.919628 -0.887988 11 1 0 -4.543393 -2.398706 0.684436 12 1 0 -5.600934 -0.589680 -1.593900 13 6 0 -6.028212 1.526445 -0.097401 14 1 0 -6.413824 1.509431 -1.119370 15 1 0 -6.819659 1.870432 0.578251 16 1 0 -5.242221 2.287531 -0.053400 17 6 0 -5.025939 0.133840 1.764025 18 1 0 -4.211457 0.851100 1.924632 19 1 0 -5.836155 0.438364 2.437655 20 1 0 -4.663397 -0.847102 2.064400 21 6 0 -1.652903 -1.675193 1.048540 22 1 0 -0.925899 -2.457528 0.800635 23 1 0 -1.140455 -0.925948 1.651415 24 1 0 -2.409244 -2.151914 1.684453 25 6 0 -1.213052 1.223824 -0.089510 26 1 0 -1.852851 2.100126 0.084154 27 1 0 -0.803293 0.946042 0.884803 28 6 0 -0.055327 1.645853 -1.015401 29 1 0 0.619626 0.794784 -1.143425 30 1 0 -0.459096 1.868874 -2.010026 31 6 0 1.780407 2.782121 0.268322 32 1 0 2.239516 3.719332 0.582556 33 6 0 0.684244 2.858060 -0.501956 34 6 0 0.099034 4.186893 -0.893424 35 1 0 -0.937731 4.288843 -0.551274 36 1 0 0.668719 5.019297 -0.474185 37 1 0 0.083245 4.301043 -1.983300 38 6 0 2.484674 1.546135 0.738366 39 1 0 1.904386 0.644375 0.520539 40 7 0 -8.041649 -1.669670 0.215794 41 1 0 -8.291444 -2.243553 -0.589278 42 1 0 -8.000819 -2.260468 1.046297 43 1 0 -8.756540 -0.953442 0.348738 44 1 0 -7.076445 -1.203223 0.048211 45 1 0 2.584305 1.592767 1.829743 46 6 0 3.883483 1.404441 0.108797 47 1 0 3.774820 1.361891 -0.980007 48 1 0 4.461315 2.311093 0.331503 49 6 0 4.652323 0.199426 0.594651 50 6 0 5.073752 0.227732 2.037459 51 1 0 4.212790 0.126998 2.707448 52 1 0 5.779955 -0.555626 2.292312 53 1 0 5.542439 1.195665 2.268997 54 6 0 4.922795 -0.801581 -0.258833 55 1 0 4.604587 -0.695406 -1.291587 56 6 0 5.650573 -2.059409 0.042831 57 1 0 5.119651 -2.930120 -0.344463 58 1 0 5.836949 -2.210262 1.102520 59 17 0 7.273987 -2.098455 -0.770475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672681 0.0691330 0.0618025 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.2457714241 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000081 0.000081 -0.000092 Rot= 1.000000 0.000003 -0.000004 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95956367 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10387949D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217283 0.000233669 -0.000015373 2 6 -0.000115151 0.001255705 -0.000427068 3 6 0.000249279 -0.000574567 0.000631476 4 6 0.000371674 -0.000271564 0.001348635 5 6 0.000179736 -0.000523644 -0.000336591 6 6 -0.000156802 -0.000187165 -0.000464767 7 1 0.000162654 0.000018172 0.000241277 8 1 -0.000530164 0.000339780 -0.001582381 9 1 -0.000003960 -0.000102813 0.000118565 10 1 0.000102727 0.000270915 0.000095147 11 1 -0.000008112 0.000056393 0.000078865 12 1 -0.000059469 0.000123196 0.000244271 13 6 -0.001104341 -0.000227574 -0.000095914 14 1 0.000345561 -0.000025235 0.000068826 15 1 0.000247733 -0.000019628 -0.000122856 16 1 0.000007604 0.000236603 0.000127130 17 6 -0.000193162 0.001830144 -0.000052764 18 1 -0.000909340 -0.001271481 -0.000120201 19 1 0.000519701 -0.000123965 -0.000245446 20 1 0.000408826 -0.000491471 0.000400436 21 6 -0.000398858 -0.000568322 0.000126524 22 1 -0.000153398 0.000160476 0.000100765 23 1 0.000046198 -0.000008001 -0.000099744 24 1 0.000406500 0.000308854 -0.000229406 25 6 -0.000085288 -0.000326386 0.000024792 26 1 0.000029163 -0.000083425 -0.000030527 27 1 -0.000019793 0.000037537 -0.000056286 28 6 0.000579461 -0.000280846 0.000435205 29 1 -0.000230144 0.000187929 0.000016754 30 1 -0.000277441 0.000000088 -0.000374854 31 6 -0.000690894 -0.000035868 -0.000631649 32 1 -0.000017104 0.000199236 0.000032054 33 6 0.000757714 0.000081283 0.000571935 34 6 0.000613008 0.000430797 0.000128723 35 1 -0.000326994 -0.000182007 -0.000082454 36 1 -0.000204263 -0.000255972 -0.000076485 37 1 0.000034682 0.000130878 -0.000088260 38 6 0.000195693 -0.000174210 0.000270899 39 1 0.000025529 0.000048784 -0.000095464 40 7 -0.000798980 0.000658138 0.000433175 41 1 0.000077099 -0.000220865 -0.000301695 42 1 0.000056599 -0.000020680 0.000020196 43 1 0.000339201 -0.000334235 0.000003807 44 1 0.000231562 -0.000235667 0.000107150 45 1 -0.000032986 0.000102559 0.000129172 46 6 0.000649108 -0.000868399 -0.000191578 47 1 0.000248612 -0.000057891 0.000597428 48 1 0.000031982 0.000179869 0.000010849 49 6 -0.000361233 0.000455838 -0.000064509 50 6 -0.001630851 0.005106401 -0.000715467 51 1 -0.000092799 0.000251997 -0.000033882 52 1 0.002500821 -0.001855870 0.000709663 53 1 -0.000989325 -0.003204878 -0.000285950 54 6 0.000418307 0.000384678 0.000963627 55 1 -0.000626531 0.000087285 -0.001424409 56 6 0.000076677 -0.000716534 -0.000619139 57 1 0.000038988 0.000126890 -0.000128359 58 1 0.000263988 0.000050183 0.000898481 59 17 0.000018282 -0.000105117 0.000057646 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106401 RMS 0.000679919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12736 NET REACTION COORDINATE UP TO THIS POINT = 10.68988 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.462584 0.201695 0.328494 2 6 0 -2.045574 0.129296 -0.676003 3 6 0 -2.257266 -1.112592 -0.207508 4 6 0 -3.165723 -2.051542 -0.961903 5 6 0 -4.598946 -2.114993 -0.371220 6 6 0 -5.321704 -0.810807 -0.561310 7 1 0 -2.518479 0.385024 -1.625290 8 1 0 -3.235822 -1.749794 -2.013590 9 1 0 -2.755027 -3.067637 -0.950746 10 1 0 -5.136847 -2.919451 -0.888671 11 1 0 -4.543547 -2.398470 0.683801 12 1 0 -5.606576 -0.589941 -1.593989 13 6 0 -6.033221 1.525230 -0.098039 14 1 0 -6.421308 1.506524 -1.118015 15 1 0 -6.819211 1.871836 0.580971 16 1 0 -5.246474 2.287254 -0.058133 17 6 0 -5.028977 0.134974 1.762816 18 1 0 -4.227974 0.859511 1.929699 19 1 0 -5.845577 0.419897 2.438174 20 1 0 -4.643320 -0.843455 2.060830 21 6 0 -1.652438 -1.676192 1.048006 22 1 0 -0.912696 -2.447009 0.799082 23 1 0 -1.153840 -0.923475 1.659825 24 1 0 -2.406663 -2.167333 1.674803 25 6 0 -1.212659 1.223510 -0.088572 26 1 0 -1.851438 2.100009 0.086384 27 1 0 -0.802767 0.944905 0.885511 28 6 0 -0.054229 1.645843 -1.014171 29 1 0 0.619214 0.794818 -1.142040 30 1 0 -0.460243 1.867260 -2.009930 31 6 0 1.781033 2.781773 0.267193 32 1 0 2.240437 3.720195 0.580035 33 6 0 0.685617 2.858666 -0.501410 34 6 0 0.100493 4.187814 -0.893670 35 1 0 -0.935265 4.290956 -0.547643 36 1 0 0.673628 5.019228 -0.479441 37 1 0 0.078124 4.299763 -1.984389 38 6 0 2.486819 1.545994 0.739078 39 1 0 1.907414 0.644111 0.520270 40 7 0 -8.043795 -1.669356 0.218477 41 1 0 -8.294655 -2.245077 -0.586579 42 1 0 -8.002566 -2.259605 1.049892 43 1 0 -8.755987 -0.951586 0.351364 44 1 0 -7.077365 -1.208464 0.051504 45 1 0 2.585125 1.595875 1.831017 46 6 0 3.887064 1.403849 0.110343 47 1 0 3.780714 1.363351 -0.977114 48 1 0 4.464616 2.310901 0.334725 49 6 0 4.652741 0.200229 0.593403 50 6 0 5.070641 0.229017 2.035808 51 1 0 4.208830 0.124463 2.703909 52 1 0 5.788841 -0.554866 2.289550 53 1 0 5.538632 1.186719 2.274001 54 6 0 4.923152 -0.800879 -0.260043 55 1 0 4.600214 -0.697548 -1.295980 56 6 0 5.651244 -2.060280 0.042917 57 1 0 5.120376 -2.929850 -0.345259 58 1 0 5.838839 -2.206629 1.105918 59 17 0 7.274290 -2.099060 -0.770087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672490 0.0691110 0.0617820 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1860.0195426555 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000055 -0.000078 0.000050 Rot= 1.000000 -0.000018 -0.000006 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95956473 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10326403D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307663 0.000200948 0.000165092 2 6 -0.000120966 -0.001856981 0.000844088 3 6 -0.000090869 0.001611223 -0.000802265 4 6 -0.000234935 0.000230053 -0.001164066 5 6 -0.000029116 0.000643527 -0.000311109 6 6 -0.000170314 -0.000341762 -0.000458686 7 1 -0.000235844 -0.000022571 -0.000325635 8 1 0.000223111 -0.000264500 0.001047859 9 1 -0.000030040 0.000009937 -0.000036467 10 1 -0.000107015 -0.000221881 -0.000155929 11 1 0.000025397 -0.000048025 0.000328896 12 1 0.000264375 -0.000172338 0.000407703 13 6 0.000346044 0.000037268 0.000138615 14 1 -0.000056135 0.000048818 -0.000440781 15 1 -0.000414804 -0.000045155 0.000145169 16 1 -0.000322541 -0.000279492 0.000002527 17 6 -0.000211212 -0.003051279 0.001006232 18 1 0.000724606 0.001025755 0.000103415 19 1 0.000797650 -0.000151760 -0.000461282 20 1 -0.001334393 0.002131089 -0.000630666 21 6 0.000440004 -0.000124784 0.000263038 22 1 -0.000418940 0.000380098 0.000243168 23 1 -0.000177267 -0.000495153 -0.000378896 24 1 0.000326088 0.000229063 -0.000105996 25 6 0.000441842 0.000512653 0.000518089 26 1 0.000016803 0.000158009 -0.000011856 27 1 -0.000042577 -0.000037764 -0.000077220 28 6 -0.000548307 0.000283866 -0.000311113 29 1 0.000253749 -0.000227409 -0.000038920 30 1 0.000248774 -0.000013609 0.000456433 31 6 0.001291856 0.000297699 0.000523474 32 1 -0.000093329 -0.000278082 0.000006017 33 6 -0.000769856 -0.000261932 -0.000762903 34 6 0.000067327 -0.000251130 -0.000412989 35 1 -0.000042561 -0.000089141 0.000011145 36 1 -0.000058070 0.000228440 0.000150555 37 1 0.000250591 0.000007272 0.000369767 38 6 0.000128376 0.000496605 0.000074991 39 1 -0.000039844 -0.000062136 0.000100781 40 7 -0.000482422 -0.001224167 0.000134483 41 1 0.000216451 0.000475979 0.000548389 42 1 -0.000214705 0.000134288 -0.000243592 43 1 -0.000079059 0.000144554 -0.000000927 44 1 0.000446429 0.000395360 -0.000212293 45 1 -0.000055817 -0.000156517 -0.000294104 46 6 -0.000422255 0.000992161 0.000014977 47 1 -0.000122064 -0.000002481 -0.000481696 48 1 -0.000077729 -0.000121382 0.000023300 49 6 0.000366345 -0.000301487 0.000016380 50 6 0.001275209 -0.003130788 0.000389103 51 1 0.000136387 -0.000229260 0.000110849 52 1 -0.001683720 0.001237095 -0.000147686 53 1 0.000531254 0.001764582 0.000108536 54 6 -0.000164169 -0.000382082 -0.001162628 55 1 0.000381754 0.000023991 0.001221620 56 6 0.000182144 0.000660544 0.000917550 57 1 -0.000123554 -0.000272334 0.000130112 58 1 -0.000252272 -0.000123859 -0.001075646 59 17 0.000151799 -0.000119637 -0.000017005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130788 RMS 0.000624498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12787 NET REACTION COORDINATE UP TO THIS POINT = 10.81775 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.465640 0.200760 0.328376 2 6 0 -2.044236 0.129321 -0.674975 3 6 0 -2.258310 -1.110102 -0.208234 4 6 0 -3.166376 -2.050249 -0.963882 5 6 0 -4.599360 -2.114412 -0.373174 6 6 0 -5.324023 -0.812321 -0.561790 7 1 0 -2.518026 0.385862 -1.624775 8 1 0 -3.235540 -1.748795 -2.014060 9 1 0 -2.755996 -3.066346 -0.952467 10 1 0 -5.136009 -2.919851 -0.891053 11 1 0 -4.542666 -2.397866 0.683023 12 1 0 -5.606902 -0.591281 -1.593268 13 6 0 -6.040517 1.523282 -0.099115 14 1 0 -6.428893 1.502029 -1.119814 15 1 0 -6.829966 1.866091 0.578953 16 1 0 -5.257648 2.287219 -0.059686 17 6 0 -5.030844 0.133627 1.762908 18 1 0 -4.240247 0.877064 1.932881 19 1 0 -5.850252 0.409039 2.435741 20 1 0 -4.642690 -0.836788 2.057415 21 6 0 -1.652152 -1.675908 1.046373 22 1 0 -0.901933 -2.435583 0.794943 23 1 0 -1.165969 -0.923915 1.666928 24 1 0 -2.404404 -2.181569 1.663622 25 6 0 -1.210670 1.225190 -0.086468 26 1 0 -1.848227 2.102384 0.088764 27 1 0 -0.800636 0.945199 0.886713 28 6 0 -0.054226 1.645804 -1.013391 29 1 0 0.620398 0.794361 -1.140879 30 1 0 -0.459355 1.867367 -2.007996 31 6 0 1.784409 2.783016 0.266450 32 1 0 2.244177 3.721046 0.577880 33 6 0 0.687046 2.857971 -0.502603 34 6 0 0.102215 4.187166 -0.894184 35 1 0 -0.934392 4.285771 -0.551019 36 1 0 0.671606 5.018976 -0.475678 37 1 0 0.084921 4.304927 -1.983231 38 6 0 2.488772 1.547959 0.738963 39 1 0 1.908934 0.645796 0.521594 40 7 0 -8.045174 -1.670111 0.222383 41 1 0 -8.296973 -2.247329 -0.579321 42 1 0 -8.009418 -2.255595 1.056362 43 1 0 -8.754811 -0.949654 0.350238 44 1 0 -7.074762 -1.209213 0.051569 45 1 0 2.587763 1.596551 1.830170 46 6 0 3.888082 1.405426 0.109854 47 1 0 3.783178 1.364811 -0.978212 48 1 0 4.465975 2.311593 0.335353 49 6 0 4.654476 0.200025 0.593563 50 6 0 5.072671 0.227367 2.036795 51 1 0 4.209269 0.120138 2.703232 52 1 0 5.785599 -0.554577 2.291588 53 1 0 5.536443 1.191425 2.276592 54 6 0 4.923837 -0.801297 -0.260098 55 1 0 4.600332 -0.696662 -1.294009 56 6 0 5.652110 -2.060140 0.043400 57 1 0 5.120965 -2.931046 -0.343637 58 1 0 5.839118 -2.208721 1.104100 59 17 0 7.275049 -2.099704 -0.769903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672178 0.0690699 0.0617490 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.7678005796 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000150 0.000060 0.000022 Rot= 1.000000 -0.000007 0.000005 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95958293 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10578380D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238477 0.000017899 -0.000190743 2 6 -0.000213730 0.001489485 -0.000428327 3 6 -0.000058940 -0.001231959 0.000218030 4 6 0.000098906 0.000533735 0.000000929 5 6 0.000197148 -0.000152218 0.000581995 6 6 -0.000038318 0.000408807 0.000512654 7 1 0.000146148 0.000014801 0.000194945 8 1 0.000114986 0.000040024 0.000076330 9 1 0.000102558 0.000016057 0.000011198 10 1 -0.000095230 -0.000075325 0.000067425 11 1 -0.000069898 -0.000004661 -0.000429376 12 1 -0.000190343 0.000074471 -0.000558982 13 6 -0.000691857 -0.001066183 0.000024451 14 1 0.000203518 0.000040879 0.000039505 15 1 0.000031349 -0.000075336 -0.000041052 16 1 0.000265220 0.000361737 0.000114551 17 6 0.000172507 0.003779738 -0.000848661 18 1 -0.001290985 -0.002164633 -0.000376889 19 1 -0.000357840 0.000172567 0.000363003 20 1 0.001160892 -0.001666894 0.000606903 21 6 -0.000177116 -0.000731776 -0.000318538 22 1 -0.000429898 0.000286256 0.000201648 23 1 0.000093071 0.000156035 0.000002397 24 1 0.000380749 0.000201463 0.000082291 25 6 -0.000353889 -0.000538848 -0.000053896 26 1 -0.000166108 0.000027603 0.000010657 27 1 0.000088020 -0.000038959 0.000134163 28 6 0.000893608 -0.000292156 0.000207816 29 1 -0.000234758 0.000184121 -0.000043772 30 1 -0.000163267 0.000037636 -0.000276553 31 6 -0.000821629 0.000017184 -0.000704429 32 1 -0.000059299 0.000085043 0.000023691 33 6 0.001120732 0.000327356 0.000469460 34 6 0.000264818 -0.000094484 0.000186025 35 1 -0.000391161 0.000150418 -0.000043331 36 1 -0.000021143 0.000153250 0.000366706 37 1 0.000065745 -0.000219680 -0.000410928 38 6 0.000169511 -0.000198741 -0.000193899 39 1 -0.000026037 0.000044245 -0.000032160 40 7 0.001093490 0.000549479 0.000000417 41 1 -0.000073350 -0.000349245 -0.000444094 42 1 0.000180321 -0.000253966 0.000265277 43 1 -0.000417225 0.000482438 0.000031915 44 1 -0.000794767 -0.000468723 0.000359884 45 1 0.000010825 0.000050664 0.000182925 46 6 0.000418116 -0.000116405 0.000197265 47 1 -0.000177065 0.000026632 -0.000136470 48 1 0.000062758 0.000039235 -0.000019380 49 6 0.000107006 0.000199825 0.000072485 50 6 -0.000771856 0.001282058 0.000032987 51 1 0.000216846 0.000022266 -0.000049919 52 1 0.000726508 -0.000540715 0.000293813 53 1 -0.000237845 -0.000890665 -0.000302366 54 6 0.000062083 -0.000064901 0.000028559 55 1 0.000156961 -0.000077026 0.000155099 56 6 -0.000321125 -0.000090044 -0.000605426 57 1 0.000088823 0.000198172 0.000065055 58 1 0.000060705 0.000042659 0.000328390 59 17 0.000129225 -0.000110695 -0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003779738 RMS 0.000526485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12782 NET REACTION COORDINATE UP TO THIS POINT = 10.94556 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.468138 0.199917 0.327090 2 6 0 -2.044997 0.131302 -0.674295 3 6 0 -2.258094 -1.110850 -0.208330 4 6 0 -3.165939 -2.047851 -0.964705 5 6 0 -4.598935 -2.114532 -0.372881 6 6 0 -5.323892 -0.812241 -0.562380 7 1 0 -2.517740 0.388901 -1.623239 8 1 0 -3.232636 -1.741905 -2.012010 9 1 0 -2.753278 -3.063608 -0.958137 10 1 0 -5.135474 -2.920383 -0.890678 11 1 0 -4.541947 -2.398876 0.682127 12 1 0 -5.609288 -0.593798 -1.595345 13 6 0 -6.045997 1.520482 -0.100092 14 1 0 -6.426323 1.501263 -1.123015 15 1 0 -6.843014 1.856432 0.571672 16 1 0 -5.268254 2.290072 -0.050256 17 6 0 -5.034579 0.136735 1.761715 18 1 0 -4.247547 0.874613 1.931127 19 1 0 -5.857078 0.403387 2.438861 20 1 0 -4.629230 -0.836629 2.057850 21 6 0 -1.651564 -1.677200 1.045676 22 1 0 -0.895802 -2.430260 0.792838 23 1 0 -1.171824 -0.921821 1.670194 24 1 0 -2.400999 -2.191803 1.660992 25 6 0 -1.209928 1.224314 -0.085649 26 1 0 -1.847018 2.101694 0.091916 27 1 0 -0.797757 0.943601 0.887342 28 6 0 -0.052778 1.645895 -1.012849 29 1 0 0.620222 0.794491 -1.141029 30 1 0 -0.460077 1.867018 -2.007778 31 6 0 1.785043 2.782854 0.265494 32 1 0 2.245055 3.721156 0.576762 33 6 0 0.688779 2.858975 -0.501992 34 6 0 0.103533 4.187615 -0.894187 35 1 0 -0.940101 4.276265 -0.572749 36 1 0 0.657586 5.019687 -0.456901 37 1 0 0.107913 4.311644 -1.983199 38 6 0 2.490131 1.547977 0.738484 39 1 0 1.909933 0.646202 0.521748 40 7 0 -8.044861 -1.669845 0.225185 41 1 0 -8.294709 -2.256947 -0.571756 42 1 0 -8.011525 -2.246968 1.066313 43 1 0 -8.757484 -0.948243 0.342686 44 1 0 -7.078603 -1.211666 0.056632 45 1 0 2.590007 1.597954 1.830243 46 6 0 3.889186 1.405463 0.109179 47 1 0 3.780742 1.363289 -0.979549 48 1 0 4.468013 2.311662 0.332158 49 6 0 4.654958 0.199913 0.594432 50 6 0 5.072432 0.227552 2.037651 51 1 0 4.212903 0.119727 2.707421 52 1 0 5.788986 -0.554164 2.295305 53 1 0 5.537906 1.188719 2.274002 54 6 0 4.925378 -0.801502 -0.259379 55 1 0 4.608287 -0.693928 -1.291919 56 6 0 5.651439 -2.060106 0.042201 57 1 0 5.120171 -2.930301 -0.345007 58 1 0 5.837796 -2.210336 1.102389 59 17 0 7.275205 -2.100092 -0.770067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672328 0.0690479 0.0617321 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.6427199555 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000025 -0.000077 0.000048 Rot= 1.000000 -0.000012 -0.000001 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95957962 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10441361D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388090 0.000411587 0.000131218 2 6 -0.000018386 -0.001153150 0.000783266 3 6 0.000225195 0.001364506 -0.000009453 4 6 0.000178113 -0.000538116 0.000554650 5 6 0.000264623 0.000077705 -0.000413104 6 6 -0.000134694 -0.000308487 -0.000518068 7 1 -0.000223383 0.000054665 -0.000281694 8 1 -0.000397643 0.000166020 -0.000974785 9 1 -0.000204934 0.000175891 0.000110559 10 1 0.000003267 0.000055066 0.000010283 11 1 0.000020214 0.000030201 0.000142718 12 1 0.000161267 -0.000006142 0.000435884 13 6 -0.000305943 -0.000370687 0.000080313 14 1 0.000112588 0.000028298 -0.000501691 15 1 -0.000238390 0.000025624 0.000321632 16 1 -0.000029301 -0.000042752 0.000014018 17 6 -0.000176354 -0.004629464 0.001561477 18 1 0.000984352 0.001458013 0.000243147 19 1 0.001188685 -0.000151628 -0.000843888 20 1 -0.001972896 0.003225770 -0.001083547 21 6 -0.000147769 0.000003109 0.000684843 22 1 -0.000144295 0.000135664 0.000216538 23 1 -0.000325161 -0.000782158 -0.000564986 24 1 0.000734525 0.000667724 -0.000427731 25 6 0.000366764 0.000216063 0.000656111 26 1 0.000020626 0.000023776 -0.000037019 27 1 -0.000233762 -0.000018560 -0.000303989 28 6 -0.000186984 0.000410240 -0.000184410 29 1 0.000235992 -0.000190244 -0.000090886 30 1 0.000195923 0.000045479 0.000230645 31 6 0.000892825 0.000303341 0.000558868 32 1 -0.000075136 -0.000077713 0.000066799 33 6 -0.000658447 -0.000418766 -0.000524062 34 6 0.000444307 -0.000433091 -0.000402520 35 1 -0.000812318 0.000143551 0.000127702 36 1 0.000218262 0.000306106 0.000233412 37 1 0.000068792 -0.000005109 -0.000077145 38 6 0.000189639 0.000303918 0.000313280 39 1 -0.000009414 -0.000135319 -0.000009150 40 7 -0.002079813 -0.000606199 0.000588723 41 1 0.000470645 0.000354895 0.000386458 42 1 -0.000005752 0.000191379 -0.000371427 43 1 0.000573850 -0.000429149 -0.000042631 44 1 0.000862583 0.000396905 -0.000360062 45 1 -0.000130853 -0.000017583 -0.000243661 46 6 0.000217691 -0.000383224 -0.000451045 47 1 0.000207833 -0.000019705 0.000504317 48 1 -0.000048449 0.000057917 0.000023619 49 6 0.000064333 -0.000359558 -0.000274116 50 6 0.000759446 -0.001257379 0.000181483 51 1 -0.000442083 0.000157840 0.000044116 52 1 -0.000546802 0.000517434 -0.000520948 53 1 0.000208660 0.000725607 0.000205808 54 6 0.000289106 0.000872300 0.001496499 55 1 -0.000668302 0.000100506 -0.001697667 56 6 0.000271367 -0.000577396 -0.000142436 57 1 -0.000049784 -0.000005757 -0.000185714 58 1 0.000152013 0.000038397 0.000642216 59 17 0.000071650 -0.000128159 -0.000012771 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629464 RMS 0.000670660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13506 NET REACTION COORDINATE UP TO THIS POINT = 11.08063 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.469313 0.199930 0.327137 2 6 0 -2.044392 0.131967 -0.673596 3 6 0 -2.257902 -1.109216 -0.208264 4 6 0 -3.165849 -2.047237 -0.965206 5 6 0 -4.598312 -2.114343 -0.373531 6 6 0 -5.325085 -0.812721 -0.562610 7 1 0 -2.519378 0.390277 -1.622585 8 1 0 -3.238128 -1.742072 -2.016196 9 1 0 -2.754511 -3.062597 -0.958034 10 1 0 -5.134740 -2.919566 -0.891398 11 1 0 -4.541859 -2.399419 0.681157 12 1 0 -5.609187 -0.593313 -1.594883 13 6 0 -6.048423 1.519702 -0.100171 14 1 0 -6.413318 1.503630 -1.129123 15 1 0 -6.857246 1.846291 0.563315 16 1 0 -5.276319 2.293570 -0.034853 17 6 0 -5.034415 0.134299 1.761567 18 1 0 -4.241006 0.876432 1.927998 19 1 0 -5.852535 0.414216 2.434456 20 1 0 -4.648321 -0.836163 2.056506 21 6 0 -1.651583 -1.676823 1.045200 22 1 0 -0.897519 -2.432761 0.793480 23 1 0 -1.169485 -0.924421 1.668479 24 1 0 -2.401519 -2.185550 1.660499 25 6 0 -1.208944 1.224497 -0.084889 26 1 0 -1.846005 2.101441 0.094334 27 1 0 -0.797464 0.941644 0.886550 28 6 0 -0.052693 1.646651 -1.013121 29 1 0 0.621192 0.795321 -1.143758 30 1 0 -0.459285 1.870013 -2.006639 31 6 0 1.786249 2.783550 0.266412 32 1 0 2.245044 3.721930 0.579091 33 6 0 0.688753 2.858636 -0.501640 34 6 0 0.103249 4.187415 -0.895213 35 1 0 -0.950785 4.263838 -0.600262 36 1 0 0.639926 5.020412 -0.436795 37 1 0 0.132742 4.319243 -1.984122 38 6 0 2.491564 1.548279 0.738771 39 1 0 1.911508 0.646157 0.521221 40 7 0 -8.046705 -1.670394 0.227022 41 1 0 -8.289687 -2.263516 -0.566426 42 1 0 -8.015898 -2.240194 1.072509 43 1 0 -8.758251 -0.948787 0.335017 44 1 0 -7.076538 -1.210305 0.055756 45 1 0 2.590724 1.598026 1.830481 46 6 0 3.890739 1.404849 0.109512 47 1 0 3.783612 1.363968 -0.977921 48 1 0 4.469569 2.311494 0.332604 49 6 0 4.655684 0.200015 0.593650 50 6 0 5.073295 0.227109 2.037231 51 1 0 4.211368 0.118894 2.705321 52 1 0 5.789100 -0.553787 2.291063 53 1 0 5.537170 1.190812 2.274468 54 6 0 4.924823 -0.800564 -0.260058 55 1 0 4.601730 -0.698707 -1.297607 56 6 0 5.652286 -2.060766 0.043217 57 1 0 5.121152 -2.930890 -0.344195 58 1 0 5.840232 -2.207269 1.105909 59 17 0 7.275302 -2.100401 -0.769881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672498 0.0690323 0.0617199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.5373438437 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000112 0.000063 -0.000112 Rot= 1.000000 0.000009 0.000008 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95961991 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10322197D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130090 -0.000071633 -0.000076360 2 6 -0.000487653 -0.000024074 -0.000393283 3 6 0.000019047 0.000002410 -0.000302877 4 6 -0.000428308 0.000778569 -0.001320980 5 6 -0.000086522 0.000287068 -0.000077945 6 6 0.000048653 -0.000066010 0.000091449 7 1 0.000209391 -0.000084386 0.000342954 8 1 0.000343820 -0.000315252 0.001292005 9 1 0.000158241 -0.000220144 0.000007070 10 1 -0.000089127 -0.000218899 -0.000130851 11 1 0.000039219 0.000020361 0.000281846 12 1 0.000003046 -0.000000168 -0.000071016 13 6 -0.000588203 -0.000443631 0.000161207 14 1 0.000010719 0.000080834 -0.000158879 15 1 0.000072583 0.000012790 -0.000057900 16 1 0.000016504 0.000021283 0.000064031 17 6 0.000315846 0.004439616 -0.000953149 18 1 -0.001560776 -0.002453719 -0.000291749 19 1 -0.000207009 0.000063327 0.000308331 20 1 0.001250331 -0.001998690 0.000853500 21 6 0.000552290 -0.000269876 -0.000518162 22 1 -0.000524548 0.000313645 0.000169150 23 1 0.000180894 0.000170155 -0.000024261 24 1 -0.000234710 -0.000231803 0.000394300 25 6 0.000116681 0.000148531 -0.000043877 26 1 0.000038773 0.000104588 -0.000050557 27 1 0.000189417 -0.000053139 0.000282575 28 6 0.000493233 -0.000180489 0.000296108 29 1 -0.000148927 0.000110801 0.000050802 30 1 -0.000236672 0.000058482 -0.000360888 31 6 -0.000333381 0.000053079 -0.000170136 32 1 -0.000100811 -0.000058905 0.000008854 33 6 0.000559214 0.000298059 0.000493010 34 6 -0.000254975 -0.000526369 -0.000696702 35 1 0.000249889 0.000190506 0.000018622 36 1 -0.000035995 -0.000053966 -0.000103683 37 1 0.000108657 0.000107228 0.000647302 38 6 0.000051292 0.000141894 0.000075158 39 1 0.000021461 0.000093138 0.000062728 40 7 0.001252858 0.000057289 -0.000057168 41 1 -0.000040602 -0.000078709 -0.000054517 42 1 0.000054979 -0.000029838 -0.000034031 43 1 -0.000603832 0.000450341 0.000056501 44 1 -0.000669901 -0.000442129 0.000258308 45 1 -0.000063267 -0.000059794 -0.000177938 46 6 0.000044605 0.000655982 0.000232058 47 1 -0.000044710 -0.000101546 -0.000423069 48 1 -0.000101803 -0.000157474 0.000065696 49 6 0.000004950 0.000173034 0.000256423 50 6 -0.000170627 0.000531429 -0.000175936 51 1 0.000191469 0.000049472 -0.000163865 52 1 0.000242732 -0.000195110 0.000193997 53 1 -0.000127166 -0.000391969 0.000010105 54 6 -0.000111639 -0.001162472 -0.002184696 55 1 0.000653938 0.000133793 0.002174755 56 6 0.000070431 0.000600183 0.000727346 57 1 -0.000071769 -0.000057792 0.000132142 58 1 -0.000238454 -0.000074559 -0.000904227 59 17 0.000126313 -0.000125343 -0.000029630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439616 RMS 0.000599888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13509 NET REACTION COORDINATE UP TO THIS POINT = 11.21572 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.470495 0.199138 0.326607 2 6 0 -2.043889 0.131399 -0.673313 3 6 0 -2.258562 -1.109156 -0.208483 4 6 0 -3.166805 -2.047030 -0.966336 5 6 0 -4.598845 -2.114083 -0.373835 6 6 0 -5.324313 -0.812927 -0.563239 7 1 0 -2.516892 0.390368 -1.621503 8 1 0 -3.234796 -1.740846 -2.013649 9 1 0 -2.755133 -3.062994 -0.959458 10 1 0 -5.136145 -2.920697 -0.890520 11 1 0 -4.538917 -2.397154 0.683023 12 1 0 -5.607059 -0.593129 -1.595139 13 6 0 -6.051802 1.518837 -0.100670 14 1 0 -6.403187 1.507558 -1.134754 15 1 0 -6.870143 1.836340 0.553373 16 1 0 -5.285115 2.296325 -0.020885 17 6 0 -5.036461 0.136550 1.761114 18 1 0 -4.227490 0.850018 1.922558 19 1 0 -5.845873 0.436537 2.435107 20 1 0 -4.663138 -0.843097 2.066511 21 6 0 -1.651135 -1.676538 1.044790 22 1 0 -0.910067 -2.443219 0.792977 23 1 0 -1.153722 -0.926623 1.657981 24 1 0 -2.402505 -2.173237 1.671161 25 6 0 -1.207994 1.225524 -0.084236 26 1 0 -1.844296 2.102804 0.093011 27 1 0 -0.795885 0.944787 0.888381 28 6 0 -0.052414 1.646508 -1.012453 29 1 0 0.620731 0.794789 -1.141599 30 1 0 -0.461402 1.867868 -2.007577 31 6 0 1.786266 2.783765 0.267452 32 1 0 2.244162 3.721817 0.582126 33 6 0 0.689302 2.858861 -0.501146 34 6 0 0.103776 4.186320 -0.895748 35 1 0 -0.952705 4.256811 -0.612705 36 1 0 0.631817 5.019526 -0.426567 37 1 0 0.147989 4.329675 -1.981598 38 6 0 2.491466 1.548533 0.738293 39 1 0 1.911604 0.646750 0.519257 40 7 0 -8.046530 -1.670234 0.228635 41 1 0 -8.285130 -2.267730 -0.562534 42 1 0 -8.015304 -2.238530 1.074857 43 1 0 -8.763300 -0.951870 0.332836 44 1 0 -7.079508 -1.209662 0.057143 45 1 0 2.589449 1.595006 1.829265 46 6 0 3.890946 1.405655 0.109377 47 1 0 3.785031 1.363742 -0.978890 48 1 0 4.469073 2.311751 0.333887 49 6 0 4.656296 0.199977 0.593893 50 6 0 5.073038 0.227440 2.036978 51 1 0 4.209408 0.119418 2.702921 52 1 0 5.789133 -0.554279 2.290667 53 1 0 5.536352 1.190031 2.277193 54 6 0 4.926480 -0.801565 -0.260080 55 1 0 4.606992 -0.693371 -1.291986 56 6 0 5.652557 -2.060318 0.042555 57 1 0 5.121616 -2.930476 -0.345115 58 1 0 5.838099 -2.209249 1.102928 59 17 0 7.275807 -2.100673 -0.770037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672689 0.0690188 0.0617094 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.5595136282 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000037 -0.000061 0.000090 Rot= 1.000000 -0.000007 0.000001 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95965964 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10559114D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437661 0.000432688 -0.000182737 2 6 0.000330054 0.000977319 0.000451269 3 6 0.000052068 -0.000791132 0.000276314 4 6 0.000408268 -0.000016017 0.000872635 5 6 0.000188971 -0.000504565 0.000688186 6 6 -0.000061842 0.000237008 0.000461350 7 1 -0.000245317 0.000110033 -0.000458599 8 1 -0.000212547 0.000177155 -0.000870852 9 1 0.000008249 0.000190751 0.000052063 10 1 0.000180786 0.000167788 0.000200116 11 1 -0.000199752 0.000195276 -0.000871731 12 1 -0.000157639 0.000057606 -0.000437328 13 6 0.000122859 -0.000988673 -0.000607908 14 1 0.000041056 -0.000044064 0.000079854 15 1 -0.000526159 0.000281637 0.000478186 16 1 0.000117513 0.000166706 0.000123866 17 6 -0.000701314 -0.003614109 0.000141068 18 1 0.001911742 0.002008567 0.000098120 19 1 -0.000364492 0.000145832 0.000237489 20 1 -0.001031987 0.001280523 -0.000602649 21 6 -0.000733269 -0.000527168 -0.000047779 22 1 0.000115991 -0.000265504 -0.000122466 23 1 0.000203529 0.000394167 0.000265225 24 1 0.000334028 0.000434973 -0.000262806 25 6 -0.000047720 -0.000679143 0.000231198 26 1 -0.000283272 0.000217575 0.000068035 27 1 -0.000115576 -0.000049552 -0.000130235 28 6 0.000222541 0.000076719 -0.000804234 29 1 0.000034283 0.000006694 -0.000112172 30 1 0.000459178 0.000005632 0.000695289 31 6 -0.000402112 0.000165445 -0.000141285 32 1 -0.000085761 0.000022792 -0.000054821 33 6 0.000463540 -0.000169328 -0.000016623 34 6 0.000595430 0.000606985 0.000113190 35 1 -0.000460733 0.000328674 0.000064597 36 1 -0.000200654 -0.000318503 0.000059157 37 1 -0.000075188 -0.000418875 -0.000142907 38 6 0.000063753 -0.000362565 -0.000427512 39 1 -0.000007966 0.000032680 -0.000034725 40 7 -0.000243644 -0.000125466 0.000026383 41 1 -0.000162930 -0.000120145 -0.000375767 42 1 0.000121763 0.000042180 0.000302728 43 1 0.000133304 -0.000015885 -0.000007212 44 1 0.000098631 0.000146564 0.000249930 45 1 0.000092987 0.000122360 0.000433459 46 6 0.000183413 -0.000190002 -0.000093166 47 1 -0.000079970 0.000097003 0.000065898 48 1 0.000105294 0.000092549 0.000002996 49 6 0.000229665 -0.000128706 -0.000378740 50 6 -0.000151391 -0.000252014 0.000212942 51 1 0.000315169 -0.000100042 0.000030653 52 1 -0.000170352 0.000105958 0.000212737 53 1 0.000026898 -0.000015663 -0.000149905 54 6 0.000111461 0.000983611 0.001700161 55 1 -0.000484308 -0.000079312 -0.001635534 56 6 0.000035989 -0.000301335 -0.000556680 57 1 -0.000103339 -0.000032228 -0.000060772 58 1 0.000214428 -0.000071832 0.000680969 59 17 0.000224053 -0.000129620 0.000011084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614109 RMS 0.000521970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13615 NET REACTION COORDINATE UP TO THIS POINT = 11.35186 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.472611 0.199535 0.326903 2 6 0 -2.044611 0.133778 -0.673030 3 6 0 -2.256757 -1.110051 -0.208516 4 6 0 -3.165634 -2.045899 -0.965303 5 6 0 -4.598626 -2.114394 -0.373549 6 6 0 -5.324684 -0.812285 -0.562842 7 1 0 -2.520027 0.392194 -1.621775 8 1 0 -3.235677 -1.738865 -2.013751 9 1 0 -2.752738 -3.061851 -0.959870 10 1 0 -5.134031 -2.919377 -0.893241 11 1 0 -4.544504 -2.399856 0.679323 12 1 0 -5.609499 -0.593313 -1.595949 13 6 0 -6.050740 1.517690 -0.100992 14 1 0 -6.387754 1.511172 -1.139607 15 1 0 -6.879304 1.831480 0.544771 16 1 0 -5.286819 2.297890 -0.005100 17 6 0 -5.036139 0.133986 1.760988 18 1 0 -4.209336 0.841347 1.912276 19 1 0 -5.840040 0.452478 2.436767 20 1 0 -4.685563 -0.849132 2.067125 21 6 0 -1.651729 -1.676983 1.044988 22 1 0 -0.928503 -2.460183 0.795795 23 1 0 -1.136726 -0.926481 1.646949 24 1 0 -2.407050 -2.148199 1.681945 25 6 0 -1.207971 1.225196 -0.084910 26 1 0 -1.846355 2.102406 0.093096 27 1 0 -0.797358 0.944367 0.887285 28 6 0 -0.051601 1.647748 -1.013461 29 1 0 0.621557 0.796704 -1.146520 30 1 0 -0.457746 1.874212 -2.004850 31 6 0 1.785180 2.783004 0.267175 32 1 0 2.242283 3.721188 0.583223 33 6 0 0.689775 2.859667 -0.500447 34 6 0 0.104148 4.187735 -0.895465 35 1 0 -0.956570 4.254115 -0.622503 36 1 0 0.626029 5.018302 -0.418815 37 1 0 0.156647 4.330665 -1.982021 38 6 0 2.491329 1.547350 0.737830 39 1 0 1.910860 0.646395 0.519082 40 7 0 -8.047133 -1.671154 0.228719 41 1 0 -8.283032 -2.273317 -0.560968 42 1 0 -8.015015 -2.235056 1.078356 43 1 0 -8.766435 -0.955167 0.329084 44 1 0 -7.081304 -1.207116 0.061144 45 1 0 2.590744 1.596055 1.830310 46 6 0 3.890983 1.405507 0.108883 47 1 0 3.783401 1.363585 -0.979465 48 1 0 4.469165 2.311485 0.332962 49 6 0 4.656603 0.199916 0.593643 50 6 0 5.073655 0.227535 2.037086 51 1 0 4.212960 0.124948 2.705711 52 1 0 5.786983 -0.555231 2.295381 53 1 0 5.541135 1.188831 2.272656 54 6 0 4.925574 -0.800896 -0.259837 55 1 0 4.603955 -0.696356 -1.295312 56 6 0 5.652581 -2.060559 0.043044 57 1 0 5.120947 -2.931273 -0.343398 58 1 0 5.840143 -2.209432 1.104007 59 17 0 7.275839 -2.100941 -0.770052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672281 0.0690170 0.0617067 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.4962969740 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000044 0.000068 -0.000041 Rot= 1.000000 0.000014 0.000004 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95967172 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10687577D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137741 -0.000882694 0.000146426 2 6 -0.000425339 -0.002264680 0.000152821 3 6 -0.000016360 0.002236830 -0.000732434 4 6 -0.000092996 -0.000446364 -0.000160303 5 6 -0.000136744 0.000654029 -0.001426104 6 6 -0.000264359 -0.000183842 -0.000607290 7 1 0.000204733 -0.000087061 0.000379149 8 1 -0.000068357 -0.000080683 0.000028353 9 1 -0.000267108 0.000354047 0.000005515 10 1 -0.000097502 -0.000082821 -0.000118673 11 1 0.000360872 -0.000251019 0.001353666 12 1 0.000262640 -0.000101557 0.000480981 13 6 -0.000432764 0.000967830 0.000199012 14 1 -0.000057382 0.000004955 -0.000001825 15 1 0.000164124 -0.000052216 -0.000169611 16 1 -0.000427143 -0.000387412 -0.000096103 17 6 0.000159405 0.002807344 0.000205286 18 1 -0.001717236 -0.001812514 0.000047217 19 1 0.000876228 -0.000031736 -0.000655710 20 1 0.000556826 -0.000846436 0.000323581 21 6 0.000724734 0.001952651 0.000282503 22 1 0.000539731 -0.000514599 -0.000018214 23 1 -0.000173343 -0.000937880 -0.000547998 24 1 -0.000736166 -0.000482076 0.000538795 25 6 -0.000250830 0.000891244 -0.000206761 26 1 0.000426761 -0.000152087 -0.000059899 27 1 0.000248275 -0.000154463 0.000323382 28 6 0.000551728 0.000067002 0.001029528 29 1 -0.000009110 -0.000077004 0.000103229 30 1 -0.000685826 0.000065937 -0.001217717 31 6 0.001361608 0.000357615 0.001153782 32 1 0.000024549 -0.000103146 -0.000027613 33 6 -0.001153461 -0.000329607 -0.000779358 34 6 -0.000528362 -0.000914522 -0.000714349 35 1 0.000393652 0.000309808 0.000017108 36 1 0.000242459 0.000682928 0.000240020 37 1 0.000018866 -0.000096086 0.000556525 38 6 0.000178229 0.000562017 0.000599512 39 1 0.000006008 -0.000248309 0.000024977 40 7 -0.000317736 -0.000683154 0.000296623 41 1 0.000291112 0.000388506 0.000250909 42 1 -0.000084628 0.000056978 -0.000075432 43 1 -0.000081095 0.000154610 -0.000016429 44 1 0.000142819 -0.000026964 -0.000349027 45 1 -0.000158421 -0.000103545 -0.000648723 46 6 -0.000124690 -0.000333472 -0.000159601 47 1 0.000138705 0.000032339 0.000215998 48 1 0.000058647 0.000204442 0.000024125 49 6 -0.000281284 0.000371865 0.000231195 50 6 0.000592659 -0.000055505 -0.000160148 51 1 -0.000533447 -0.000052932 0.000161991 52 1 -0.000084340 0.000021188 -0.000218671 53 1 0.000144873 0.000234191 0.000076624 54 6 0.000146391 -0.000660508 -0.000988831 55 1 0.000248602 0.000004377 0.000775972 56 6 -0.000060673 -0.000095677 -0.000117054 57 1 0.000046642 0.000175798 -0.000039504 58 1 -0.000019729 0.000097113 0.000101965 59 17 0.000036810 -0.000123070 -0.000013386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807344 RMS 0.000590440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13647 NET REACTION COORDINATE UP TO THIS POINT = 11.48833 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.472739 0.198220 0.326439 2 6 0 -2.043103 0.131329 -0.672915 3 6 0 -2.258868 -1.107456 -0.208848 4 6 0 -3.166811 -2.045691 -0.966468 5 6 0 -4.599093 -2.113807 -0.374572 6 6 0 -5.325088 -0.812585 -0.564127 7 1 0 -2.516913 0.391059 -1.620731 8 1 0 -3.237593 -1.741109 -2.016389 9 1 0 -2.757031 -3.061061 -0.959023 10 1 0 -5.136239 -2.919695 -0.891333 11 1 0 -4.538023 -2.396989 0.683031 12 1 0 -5.605009 -0.592559 -1.596360 13 6 0 -6.052868 1.518475 -0.100750 14 1 0 -6.379930 1.515419 -1.142659 15 1 0 -6.887092 1.826985 0.538068 16 1 0 -5.292497 2.298434 0.004571 17 6 0 -5.037518 0.134344 1.760513 18 1 0 -4.195106 0.815385 1.908527 19 1 0 -5.828853 0.479920 2.432700 20 1 0 -4.706886 -0.856422 2.076328 21 6 0 -1.651770 -1.674519 1.044672 22 1 0 -0.937757 -2.471536 0.796282 23 1 0 -1.118254 -0.933443 1.635378 24 1 0 -2.409653 -2.133742 1.693748 25 6 0 -1.207789 1.225862 -0.084304 26 1 0 -1.843583 2.103265 0.090835 27 1 0 -0.795859 0.947041 0.889555 28 6 0 -0.051451 1.646707 -1.013011 29 1 0 0.620892 0.794933 -1.142836 30 1 0 -0.462170 1.868585 -2.008551 31 6 0 1.786887 2.784853 0.269839 32 1 0 2.243661 3.722823 0.585353 33 6 0 0.688974 2.858750 -0.500427 34 6 0 0.103629 4.186822 -0.896073 35 1 0 -0.955084 4.256354 -0.626141 36 1 0 0.624293 5.020086 -0.418653 37 1 0 0.158356 4.328931 -1.982138 38 6 0 2.492647 1.548612 0.738776 39 1 0 1.912701 0.646294 0.519139 40 7 0 -8.047275 -1.672745 0.230053 41 1 0 -8.279387 -2.275301 -0.559204 42 1 0 -8.014152 -2.235368 1.081120 43 1 0 -8.768153 -0.957741 0.327489 44 1 0 -7.082130 -1.206369 0.057135 45 1 0 2.590698 1.594183 1.829898 46 6 0 3.891456 1.405460 0.109294 47 1 0 3.783838 1.364948 -0.978490 48 1 0 4.469766 2.312663 0.332579 49 6 0 4.656107 0.200085 0.593572 50 6 0 5.074678 0.227585 2.036847 51 1 0 4.212797 0.125663 2.706322 52 1 0 5.785760 -0.556577 2.293554 53 1 0 5.544498 1.188957 2.270653 54 6 0 4.926506 -0.801399 -0.260357 55 1 0 4.605177 -0.696873 -1.295139 56 6 0 5.652860 -2.060843 0.042869 57 1 0 5.120882 -2.930685 -0.343235 58 1 0 5.841294 -2.207096 1.105358 59 17 0 7.275979 -2.101115 -0.770244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672178 0.0690052 0.0616982 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.4190370253 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000112 -0.000055 0.000016 Rot= 1.000000 0.000023 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95968263 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10935039D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000739484 0.000704456 -0.000085940 2 6 0.000339792 0.002767855 -0.000445998 3 6 0.000131082 -0.002741437 0.000924320 4 6 -0.000564535 0.000733243 -0.000463986 5 6 0.000233544 -0.000111350 0.001446140 6 6 0.000243683 -0.000238830 0.000543735 7 1 -0.000126726 0.000087486 -0.000408077 8 1 0.000177431 -0.000013845 0.000517043 9 1 0.000503260 -0.000446548 0.000039290 10 1 0.000107759 -0.000154396 0.000056244 11 1 -0.000337960 0.000320769 -0.001362694 12 1 -0.000292251 0.000147641 -0.000607089 13 6 0.000207598 -0.000949273 -0.000418322 14 1 -0.000134056 -0.000068776 0.000086778 15 1 -0.000406030 0.000049508 0.000341958 16 1 0.000319996 0.000475621 0.000061867 17 6 0.000287671 -0.001855533 -0.000090548 18 1 0.000847560 0.000708940 -0.000114953 19 1 -0.000710396 0.000072839 0.000469919 20 1 -0.000669989 0.000887541 -0.000295973 21 6 -0.000197441 -0.002656331 -0.000237021 22 1 -0.001355312 0.000932786 0.000076461 23 1 0.000409250 0.001181095 0.000784328 24 1 0.000903672 0.000621265 -0.000851909 25 6 0.000617573 -0.000803427 0.000266214 26 1 -0.000511370 0.000427709 0.000170218 27 1 -0.000259437 0.000018545 -0.000471548 28 6 -0.000565839 0.000180112 -0.001093066 29 1 0.000216923 -0.000131166 -0.000114464 30 1 0.000817088 -0.000095355 0.001297354 31 6 -0.001928618 -0.000451720 -0.001319471 32 1 -0.000059448 0.000148611 -0.000005057 33 6 0.001771635 0.000427521 0.001141015 34 6 0.001321632 0.000122303 -0.000469216 35 1 -0.001189619 0.000063173 0.000445336 36 1 -0.000047200 -0.000366685 -0.000276224 37 1 0.000069636 -0.000000035 0.000220050 38 6 -0.000344191 -0.000369575 -0.000262973 39 1 0.000107858 0.000414289 0.000032449 40 7 0.000421210 0.000062857 0.000343513 41 1 -0.000234396 -0.000304088 -0.000181020 42 1 0.000052057 0.000398025 -0.000511485 43 1 -0.000019196 -0.000005771 0.000074918 44 1 -0.000182318 -0.000268880 0.000465583 45 1 0.000117381 0.000082808 0.000365141 46 6 0.000207377 0.000665429 0.000090966 47 1 0.000019248 -0.000114000 -0.000181468 48 1 -0.000065358 -0.000342387 0.000032703 49 6 0.000469751 -0.000650769 -0.000220048 50 6 -0.000438823 0.000454469 -0.000038159 51 1 0.000252630 0.000174128 -0.000274405 52 1 0.000317764 -0.000263672 0.000022177 53 1 -0.000105812 -0.000223858 0.000141829 54 6 -0.000289777 0.000403666 0.000014379 55 1 0.000091214 0.000067095 0.000284181 56 6 0.000406018 0.000317165 0.000942618 57 1 -0.000070184 -0.000243260 -0.000035848 58 1 -0.000238497 -0.000063895 -0.000794029 59 17 0.000094971 -0.000184089 -0.000067735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767855 RMS 0.000644583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13517 NET REACTION COORDINATE UP TO THIS POINT = 11.62351 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474965 0.198579 0.326288 2 6 0 -2.044368 0.134903 -0.673875 3 6 0 -2.256258 -1.110031 -0.208719 4 6 0 -3.166625 -2.045525 -0.965803 5 6 0 -4.598581 -2.113374 -0.373853 6 6 0 -5.325109 -0.812789 -0.564052 7 1 0 -2.518082 0.392582 -1.623369 8 1 0 -3.235208 -1.739104 -2.013449 9 1 0 -2.753235 -3.061940 -0.959429 10 1 0 -5.134294 -2.920641 -0.891980 11 1 0 -4.541846 -2.397400 0.679710 12 1 0 -5.607890 -0.593243 -1.597382 13 6 0 -6.055338 1.517769 -0.101070 14 1 0 -6.380640 1.517538 -1.143403 15 1 0 -6.896337 1.818514 0.534285 16 1 0 -5.299337 2.302910 0.009626 17 6 0 -5.038342 0.133632 1.760475 18 1 0 -4.178836 0.798851 1.899708 19 1 0 -5.822122 0.501342 2.432020 20 1 0 -4.732825 -0.860426 2.081921 21 6 0 -1.650519 -1.676623 1.045046 22 1 0 -0.960433 -2.487459 0.795709 23 1 0 -1.101681 -0.932804 1.626795 24 1 0 -2.412971 -2.111806 1.699594 25 6 0 -1.207468 1.226541 -0.085347 26 1 0 -1.846471 2.103997 0.092788 27 1 0 -0.797549 0.945766 0.886951 28 6 0 -0.051013 1.647431 -1.012768 29 1 0 0.622569 0.795271 -1.142041 30 1 0 -0.455393 1.870276 -2.005955 31 6 0 1.785161 2.783207 0.268520 32 1 0 2.242319 3.721903 0.583969 33 6 0 0.690387 2.859790 -0.499534 34 6 0 0.105552 4.187161 -0.895866 35 1 0 -0.954021 4.255088 -0.619143 36 1 0 0.629598 5.018866 -0.423329 37 1 0 0.155197 4.330131 -1.981223 38 6 0 2.492045 1.547781 0.738553 39 1 0 1.912227 0.646978 0.518664 40 7 0 -8.047680 -1.672593 0.230548 41 1 0 -8.279691 -2.277295 -0.557443 42 1 0 -8.015090 -2.235167 1.079804 43 1 0 -8.770622 -0.960155 0.328791 44 1 0 -7.082956 -1.207186 0.061583 45 1 0 2.591279 1.594666 1.830435 46 6 0 3.892173 1.406095 0.109524 47 1 0 3.786058 1.365696 -0.978625 48 1 0 4.470463 2.311391 0.334803 49 6 0 4.657904 0.199937 0.593452 50 6 0 5.074388 0.227674 2.036562 51 1 0 4.210951 0.127936 2.702964 52 1 0 5.786179 -0.557822 2.292401 53 1 0 5.544486 1.187395 2.273862 54 6 0 4.926296 -0.800768 -0.260065 55 1 0 4.607403 -0.694465 -1.293829 56 6 0 5.653192 -2.060210 0.042834 57 1 0 5.122073 -2.930256 -0.345216 58 1 0 5.838322 -2.209247 1.103068 59 17 0 7.276241 -2.101343 -0.770124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672181 0.0689939 0.0616874 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.3856311368 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000135 0.000005 -0.000017 Rot= 1.000000 -0.000002 0.000000 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95969967 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10910267D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084488 -0.000296929 -0.000366698 2 6 -0.000262529 -0.003409469 0.000817171 3 6 0.000124693 0.003432749 -0.001296038 4 6 0.000840647 -0.000783398 0.000630611 5 6 -0.000449651 -0.000420884 -0.001234582 6 6 -0.000404458 0.000547087 -0.000309459 7 1 0.000038797 -0.000029682 0.000302205 8 1 -0.000166782 0.000120200 -0.000587098 9 1 -0.000487848 0.000684505 -0.000051477 10 1 0.000204642 0.000402302 0.000176467 11 1 0.000205813 -0.000156270 0.001117147 12 1 0.000167419 -0.000098909 0.000399597 13 6 -0.000558211 -0.000043914 0.000074744 14 1 0.000163597 -0.000286343 -0.000125468 15 1 0.000237155 0.000245389 0.000175927 16 1 -0.000236161 -0.000220210 0.000147762 17 6 -0.000243317 0.001221986 -0.000257463 18 1 -0.000330668 -0.000422444 0.000036336 19 1 0.000096445 -0.000053357 -0.000098458 20 1 0.000238822 -0.000673747 0.000156069 21 6 -0.000114366 0.002791678 0.000179704 22 1 0.001196799 -0.000943852 0.000063589 23 1 -0.000556782 -0.001580431 -0.000836014 24 1 -0.000453136 -0.000376374 0.000671266 25 6 -0.000978238 0.000847053 -0.000168548 26 1 0.000641861 -0.000417276 -0.000143841 27 1 0.000235904 -0.000162976 0.000463613 28 6 0.001198217 -0.000171776 0.000885086 29 1 -0.000243539 0.000281449 0.000068134 30 1 -0.000561555 0.000242991 -0.001030866 31 6 0.001824385 0.000529308 0.001285809 32 1 -0.000052171 -0.000281848 -0.000037445 33 6 -0.001316984 -0.000639756 -0.001318731 34 6 -0.000633435 -0.000435947 0.000096366 35 1 0.000318954 0.000377289 -0.000046079 36 1 0.000217632 0.000554836 0.000441682 37 1 -0.000011579 -0.000279611 -0.000315432 38 6 0.000329798 0.000419596 0.000125052 39 1 -0.000097208 -0.000385942 0.000002441 40 7 -0.000277631 -0.000406212 -0.000157029 41 1 0.000026782 0.000087200 -0.000286148 42 1 0.000072855 -0.000313502 0.000757447 43 1 -0.000001012 0.000339246 -0.000061465 44 1 0.000145681 0.000184967 -0.000146572 45 1 -0.000114275 0.000003762 -0.000239018 46 6 -0.000105329 -0.000369454 0.000026717 47 1 -0.000032063 -0.000002076 -0.000035717 48 1 0.000130365 0.000357059 0.000089305 49 6 -0.000518261 0.000947213 0.000212142 50 6 0.000499780 -0.000443761 0.000017578 51 1 -0.000010278 -0.000216152 0.000197074 52 1 -0.000410173 0.000247701 0.000148520 53 1 0.000090855 0.000189900 -0.000101370 54 6 0.000734729 -0.000590328 0.000174980 55 1 -0.000306165 0.000027240 -0.000656439 56 6 -0.000312897 -0.000067823 -0.000891399 57 1 -0.000085912 0.000041448 0.000007049 58 1 0.000272773 -0.000081238 0.000780281 59 17 0.000161708 -0.000062263 0.000070985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432749 RMS 0.000652097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13494 NET REACTION COORDINATE UP TO THIS POINT = 11.75844 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.476848 0.197969 0.325803 2 6 0 -2.041737 0.131622 -0.673323 3 6 0 -2.257794 -1.106610 -0.209211 4 6 0 -3.165984 -2.043861 -0.966230 5 6 0 -4.599081 -2.114112 -0.374311 6 6 0 -5.326549 -0.812224 -0.564789 7 1 0 -2.515849 0.391301 -1.621649 8 1 0 -3.236755 -1.736053 -2.014624 9 1 0 -2.754473 -3.058782 -0.961760 10 1 0 -5.133765 -2.919601 -0.892579 11 1 0 -4.540838 -2.396431 0.681967 12 1 0 -5.607817 -0.592524 -1.597441 13 6 0 -6.054995 1.516330 -0.100764 14 1 0 -6.367573 1.516845 -1.147750 15 1 0 -6.900595 1.816556 0.528452 16 1 0 -5.300616 2.301791 0.023012 17 6 0 -5.039642 0.133460 1.759771 18 1 0 -4.163614 0.778372 1.891715 19 1 0 -5.814380 0.521561 2.431544 20 1 0 -4.753891 -0.866982 2.088085 21 6 0 -1.653234 -1.674132 1.044001 22 1 0 -0.972601 -2.500587 0.798668 23 1 0 -1.087364 -0.941876 1.616378 24 1 0 -2.417800 -2.094250 1.710444 25 6 0 -1.207387 1.226152 -0.084456 26 1 0 -1.842974 2.103577 0.091060 27 1 0 -0.796830 0.946680 0.889270 28 6 0 -0.049479 1.647327 -1.012415 29 1 0 0.622941 0.795703 -1.141903 30 1 0 -0.456766 1.870570 -2.006878 31 6 0 1.787343 2.784393 0.269767 32 1 0 2.244376 3.722283 0.584726 33 6 0 0.690704 2.858975 -0.500133 34 6 0 0.105211 4.187058 -0.895657 35 1 0 -0.950332 4.260527 -0.610808 36 1 0 0.634848 5.020397 -0.430080 37 1 0 0.146014 4.323372 -1.983214 38 6 0 2.492736 1.548842 0.738735 39 1 0 1.912575 0.646848 0.519723 40 7 0 -8.048971 -1.674382 0.231654 41 1 0 -8.279302 -2.280961 -0.556489 42 1 0 -8.015638 -2.233567 1.085091 43 1 0 -8.771752 -0.961073 0.326249 44 1 0 -7.084642 -1.207314 0.061821 45 1 0 2.591791 1.595335 1.830345 46 6 0 3.891927 1.406423 0.109467 47 1 0 3.785225 1.365335 -0.979089 48 1 0 4.470139 2.313057 0.334723 49 6 0 4.656595 0.200743 0.593501 50 6 0 5.075119 0.228015 2.036709 51 1 0 4.211993 0.129813 2.704817 52 1 0 5.782847 -0.558871 2.294920 53 1 0 5.547671 1.187633 2.271994 54 6 0 4.927746 -0.801240 -0.260383 55 1 0 4.604487 -0.696621 -1.295418 56 6 0 5.653372 -2.060764 0.042676 57 1 0 5.121543 -2.931207 -0.344067 58 1 0 5.841039 -2.209187 1.104144 59 17 0 7.276645 -2.101460 -0.770377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672374 0.0689816 0.0616786 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.3645132188 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000048 -0.000051 0.000062 Rot= 1.000000 0.000016 -0.000003 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95972229 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10838159D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021866 -0.000434514 0.000534405 2 6 0.000139007 0.003294631 -0.001093424 3 6 0.000035920 -0.002896888 0.000977457 4 6 -0.000890626 0.000525011 -0.000256481 5 6 0.000227944 0.001123427 0.000304057 6 6 0.000307062 -0.000879623 0.000108828 7 1 0.000047824 0.000014263 -0.000101470 8 1 -0.000034683 -0.000084714 0.000126860 9 1 0.000293800 -0.000364665 0.000071827 10 1 -0.000211550 -0.000465796 -0.000139669 11 1 -0.000014664 0.000019369 -0.000383446 12 1 -0.000025971 0.000002220 -0.000205086 13 6 -0.000251327 0.000865639 -0.000590849 14 1 0.000027920 0.000227890 0.000507360 15 1 -0.000125531 -0.000032734 -0.000002900 16 1 -0.000360338 -0.000377867 -0.000283281 17 6 0.000021592 -0.000446610 0.000640134 18 1 -0.000505781 -0.000240284 0.000148020 19 1 0.000589493 -0.000155490 -0.000514781 20 1 -0.000242996 0.000721085 -0.000318241 21 6 0.000075685 -0.002249517 0.000270146 22 1 -0.001113941 0.001139601 0.000219414 23 1 0.000438415 0.000778747 0.000465042 24 1 0.000599839 0.000253785 -0.000563742 25 6 0.000978489 -0.000576947 -0.000145047 26 1 -0.000550611 0.000420707 0.000104039 27 1 -0.000056379 0.000021794 -0.000192761 28 6 -0.000493674 -0.000097991 -0.000094915 29 1 0.000213112 -0.000223623 -0.000064387 30 1 0.000105554 -0.000076347 0.000225928 31 6 -0.000973643 -0.000021030 -0.000738310 32 1 0.000050565 0.000216662 0.000050767 33 6 0.000920521 0.000536624 0.000606242 34 6 0.000571320 -0.000313452 -0.000527003 35 1 -0.000623457 0.000182091 0.000176282 36 1 0.000104895 -0.000002068 0.000015022 37 1 0.000017565 -0.000036849 0.000342701 38 6 0.000023299 -0.000397847 0.000240543 39 1 0.000114573 0.000228905 0.000022814 40 7 0.000034771 -0.000752461 0.000261252 41 1 0.000143486 0.000296714 0.000519931 42 1 -0.000113732 0.000284942 -0.000607867 43 1 -0.000040273 0.000129024 0.000010908 44 1 -0.000013672 -0.000073878 -0.000083033 45 1 0.000012200 0.000005915 -0.000009821 46 6 0.000160481 0.000223594 -0.000240893 47 1 0.000040007 0.000070970 0.000280539 48 1 -0.000076429 -0.000257272 -0.000112495 49 6 0.000796320 -0.000978379 -0.000433906 50 6 -0.000469374 0.000330861 0.000077080 51 1 0.000171509 0.000090968 -0.000127328 52 1 0.000258814 -0.000194664 -0.000032474 53 1 -0.000048535 -0.000168769 -0.000026396 54 6 -0.000917835 0.001011030 -0.000193695 55 1 0.000357752 -0.000037538 0.000766141 56 6 0.000222285 -0.000223751 0.000238387 57 1 0.000040697 0.000163204 0.000013568 58 1 -0.000085098 0.000051853 -0.000211491 59 17 0.000119273 -0.000169959 -0.000030501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294631 RMS 0.000550020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13312 NET REACTION COORDINATE UP TO THIS POINT = 11.89156 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477472 0.197246 0.325382 2 6 0 -2.043932 0.135896 -0.675042 3 6 0 -2.256169 -1.108794 -0.209684 4 6 0 -3.167692 -2.044145 -0.966496 5 6 0 -4.599423 -2.112476 -0.374626 6 6 0 -5.325926 -0.813470 -0.565552 7 1 0 -2.517183 0.394490 -1.623715 8 1 0 -3.238437 -1.737466 -2.015331 9 1 0 -2.755051 -3.059920 -0.961063 10 1 0 -5.134563 -2.920914 -0.891229 11 1 0 -4.539667 -2.394859 0.681277 12 1 0 -5.606752 -0.594269 -1.599142 13 6 0 -6.060482 1.517693 -0.101371 14 1 0 -6.374597 1.520756 -1.145840 15 1 0 -6.906702 1.813225 0.527611 16 1 0 -5.309324 2.302453 0.019612 17 6 0 -5.041490 0.132579 1.759419 18 1 0 -4.156454 0.763145 1.890193 19 1 0 -5.807276 0.540410 2.425856 20 1 0 -4.774889 -0.869583 2.092706 21 6 0 -1.651246 -1.675275 1.045623 22 1 0 -0.988719 -2.512316 0.801214 23 1 0 -1.069143 -0.943816 1.607556 24 1 0 -2.417196 -2.076708 1.719440 25 6 0 -1.207109 1.227807 -0.086154 26 1 0 -1.845049 2.106005 0.089203 27 1 0 -0.798595 0.949041 0.888119 28 6 0 -0.049170 1.646725 -1.011824 29 1 0 0.624052 0.794508 -1.138646 30 1 0 -0.454753 1.867342 -2.007486 31 6 0 1.787393 2.784660 0.269610 32 1 0 2.244709 3.723212 0.584164 33 6 0 0.691386 2.859905 -0.499441 34 6 0 0.105796 4.187503 -0.895718 35 1 0 -0.946936 4.266088 -0.599224 36 1 0 0.643799 5.021302 -0.440833 37 1 0 0.133966 4.317451 -1.984391 38 6 0 2.494476 1.548624 0.740082 39 1 0 1.914762 0.646917 0.521381 40 7 0 -8.046804 -1.676253 0.233095 41 1 0 -8.279744 -2.283842 -0.552104 42 1 0 -8.015405 -2.232392 1.088219 43 1 0 -8.768824 -0.960609 0.324239 44 1 0 -7.083227 -1.208480 0.059246 45 1 0 2.593626 1.596652 1.831746 46 6 0 3.893560 1.406177 0.110181 47 1 0 3.785852 1.366855 -0.977697 48 1 0 4.472832 2.311358 0.334563 49 6 0 4.658888 0.199575 0.593641 50 6 0 5.076008 0.226937 2.036894 51 1 0 4.214622 0.133179 2.705964 52 1 0 5.782745 -0.561585 2.296318 53 1 0 5.552299 1.184675 2.269837 54 6 0 4.925701 -0.800219 -0.260188 55 1 0 4.606362 -0.693690 -1.293763 56 6 0 5.653198 -2.060424 0.042086 57 1 0 5.120794 -2.929395 -0.344614 58 1 0 5.841021 -2.208401 1.103752 59 17 0 7.276612 -2.101715 -0.770340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3671216 0.0689677 0.0616657 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.1309965918 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000044 0.000044 0.000010 Rot= 1.000000 0.000030 -0.000002 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95972164 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10941842D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818440 0.000580468 -0.000834576 2 6 0.000107691 -0.003211987 0.001390331 3 6 0.000179674 0.002945756 -0.000933424 4 6 0.000615421 -0.000093072 -0.000214084 5 6 0.000111933 -0.001100836 0.000351048 6 6 -0.000638649 0.001142178 -0.000095310 7 1 -0.000158332 -0.000033637 -0.000111789 8 1 0.000096770 -0.000025175 0.000226273 9 1 -0.000229720 0.000224302 -0.000046619 10 1 0.000193282 0.000321724 0.000193262 11 1 -0.000073822 0.000084552 -0.000103488 12 1 0.000013231 0.000022027 0.000243078 13 6 -0.000027939 -0.002075513 0.000321450 14 1 -0.000223422 -0.000306158 -0.000832883 15 1 -0.000349971 0.000231774 0.000522253 16 1 0.000907539 0.001003875 0.000319910 17 6 -0.000132519 0.000246072 -0.000496020 18 1 0.000421007 0.000052900 -0.000061506 19 1 -0.000642388 -0.000039749 0.000501349 20 1 0.000126779 -0.000321570 0.000132464 21 6 -0.000120823 0.001025237 -0.000343745 22 1 0.000360423 -0.000271542 -0.000007108 23 1 -0.000434361 -0.000561280 -0.000380150 24 1 -0.000068291 -0.000020230 0.000124671 25 6 -0.000737233 0.000476295 0.000334096 26 1 0.000383459 -0.000276266 -0.000076680 27 1 -0.000025537 -0.000161510 0.000081187 28 6 0.000484987 0.000322224 -0.000311556 29 1 -0.000044989 0.000096256 -0.000009202 30 1 0.000197051 0.000086909 0.000179889 31 6 0.000528224 -0.000148560 0.000243628 32 1 -0.000038530 -0.000123542 -0.000015384 33 6 -0.000149760 -0.000293465 -0.000395604 34 6 0.000082868 -0.000329771 -0.000423543 35 1 -0.000172418 0.000168465 0.000106812 36 1 0.000045978 0.000062527 0.000046308 37 1 0.000116283 -0.000003223 0.000334496 38 6 -0.000136795 0.000573289 0.000027642 39 1 -0.000054221 -0.000066571 0.000026880 40 7 -0.000693882 0.000681249 0.000342334 41 1 0.000088149 -0.000350029 -0.000191815 42 1 0.000111964 0.000272095 -0.000387197 43 1 0.000345987 -0.000364539 0.000153422 44 1 0.000136687 -0.000377687 0.000242067 45 1 -0.000037316 -0.000022699 -0.000131787 46 6 0.000107601 -0.000054936 0.000200816 47 1 0.000046928 -0.000144788 -0.000134639 48 1 0.000060857 0.000246933 0.000116767 49 6 -0.000867176 0.001320702 0.000815772 50 6 0.000794735 -0.000195106 -0.000144387 51 1 -0.000480709 -0.000031033 0.000134516 52 1 -0.000145489 0.000120650 -0.000146308 53 1 0.000076959 0.000184901 0.000094290 54 6 0.001343093 -0.001619424 -0.000148850 55 1 -0.000296015 0.000032101 -0.000668375 56 6 0.000031459 0.000591002 0.000401563 57 1 -0.000134336 -0.000413096 -0.000151569 58 1 -0.000164632 -0.000003819 -0.000354031 59 17 -0.000019305 -0.000075648 -0.000056946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211987 RMS 0.000551909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13403 NET REACTION COORDINATE UP TO THIS POINT = 12.02559 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.480701 0.197424 0.324956 2 6 0 -2.040956 0.132605 -0.674173 3 6 0 -2.257019 -1.106192 -0.210245 4 6 0 -3.166713 -2.042609 -0.967229 5 6 0 -4.598413 -2.113342 -0.373720 6 6 0 -5.328479 -0.812722 -0.565459 7 1 0 -2.515168 0.392095 -1.623066 8 1 0 -3.237702 -1.734544 -2.014972 9 1 0 -2.755162 -3.058018 -0.962902 10 1 0 -5.133207 -2.921229 -0.889760 11 1 0 -4.539439 -2.395212 0.681348 12 1 0 -5.609761 -0.593472 -1.598005 13 6 0 -6.061315 1.514490 -0.101778 14 1 0 -6.371423 1.515810 -1.149874 15 1 0 -6.912583 1.807899 0.524447 16 1 0 -5.312138 2.305967 0.026399 17 6 0 -5.043453 0.132164 1.759002 18 1 0 -4.144956 0.746516 1.883804 19 1 0 -5.803748 0.553861 2.426432 20 1 0 -4.792861 -0.874326 2.096867 21 6 0 -1.653252 -1.673925 1.043771 22 1 0 -1.004365 -2.523765 0.801884 23 1 0 -1.056622 -0.947926 1.596687 24 1 0 -2.420822 -2.057794 1.727253 25 6 0 -1.206740 1.227224 -0.084916 26 1 0 -1.843092 2.105226 0.089280 27 1 0 -0.798954 0.947700 0.889085 28 6 0 -0.047894 1.647366 -1.011572 29 1 0 0.625812 0.795310 -1.138287 30 1 0 -0.451755 1.869005 -2.006514 31 6 0 1.788570 2.784613 0.269342 32 1 0 2.246488 3.722930 0.582763 33 6 0 0.692516 2.859445 -0.500018 34 6 0 0.106945 4.186684 -0.895185 35 1 0 -0.941068 4.271438 -0.582956 36 1 0 0.654777 5.020788 -0.451945 37 1 0 0.121549 4.313311 -1.983649 38 6 0 2.494261 1.549805 0.740202 39 1 0 1.914359 0.647875 0.522427 40 7 0 -8.050373 -1.675370 0.233881 41 1 0 -8.281096 -2.282802 -0.552632 42 1 0 -8.017195 -2.236030 1.083719 43 1 0 -8.771413 -0.962934 0.331229 44 1 0 -7.083857 -1.213279 0.063513 45 1 0 2.593899 1.597817 1.831554 46 6 0 3.893794 1.407351 0.110604 47 1 0 3.787041 1.367161 -0.977647 48 1 0 4.472691 2.313597 0.335983 49 6 0 4.657671 0.201307 0.594029 50 6 0 5.076931 0.227596 2.036755 51 1 0 4.213317 0.132988 2.705157 52 1 0 5.782278 -0.562008 2.293201 53 1 0 5.553680 1.185423 2.270824 54 6 0 4.930120 -0.800986 -0.260546 55 1 0 4.607964 -0.695875 -1.295831 56 6 0 5.653606 -2.060329 0.041933 57 1 0 5.122317 -2.930786 -0.347170 58 1 0 5.838385 -2.210040 1.102542 59 17 0 7.277144 -2.102041 -0.770404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672231 0.0689421 0.0616463 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1859.1687122199 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000038 -0.000093 0.000017 Rot= 1.000000 -0.000004 -0.000006 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95971291 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10701195D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253379 -0.000517323 0.000383667 2 6 -0.000006631 0.002897349 -0.001260507 3 6 0.000004113 -0.002561110 0.000874695 4 6 -0.000391884 0.000206584 0.000242563 5 6 -0.000519645 0.000841243 -0.000647158 6 6 0.000419546 -0.000941415 0.000320026 7 1 0.000196573 -0.000031918 0.000189810 8 1 -0.000105549 0.000005869 -0.000181978 9 1 0.000190018 -0.000087028 -0.000008360 10 1 0.000005209 -0.000075686 -0.000108557 11 1 0.000127924 0.000020089 0.000468074 12 1 -0.000020524 -0.000052521 -0.000316534 13 6 -0.000591367 0.001536679 -0.000470219 14 1 0.000260017 0.000161695 0.000668422 15 1 0.000337025 -0.000000885 -0.000198706 16 1 -0.000826406 -0.001127089 -0.000260969 17 6 -0.000290111 -0.000168807 0.000524142 18 1 -0.000392311 -0.000096437 0.000116836 19 1 0.000567763 -0.000274172 -0.000350206 20 1 -0.000086359 0.000528206 -0.000252319 21 6 0.000109996 0.000064622 0.000637836 22 1 -0.000153857 0.000321954 0.000077344 23 1 -0.000245376 -0.000394458 -0.000212654 24 1 0.000246712 0.000029945 -0.000253467 25 6 0.000285444 -0.000263406 -0.000601015 26 1 -0.000293215 0.000066677 0.000051614 27 1 0.000215573 0.000000253 0.000250702 28 6 0.000359849 -0.000579587 0.000533457 29 1 -0.000157902 0.000120701 -0.000022361 30 1 -0.000281054 0.000022465 -0.000356809 31 6 -0.000020542 0.000249045 -0.000147245 32 1 -0.000004787 0.000062226 0.000015420 33 6 0.000341475 0.000040633 0.000076009 34 6 0.000073883 0.000339762 0.000236762 35 1 -0.000058303 0.000160119 -0.000123077 36 1 -0.000080238 -0.000109185 0.000127421 37 1 -0.000022110 -0.000118094 -0.000208292 38 6 0.000251235 -0.000097823 0.000063042 39 1 0.000023506 -0.000031137 -0.000026971 40 7 0.001198261 -0.001486388 -0.000694907 41 1 -0.000225634 0.000307219 -0.000173247 42 1 -0.000019370 -0.000561594 0.001197720 43 1 -0.000797075 0.001167239 -0.000129179 44 1 -0.000207170 0.000551368 -0.000143307 45 1 -0.000028854 0.000023570 0.000061815 46 6 0.000005370 0.000274847 -0.000110655 47 1 0.000000901 0.000010912 0.000065127 48 1 -0.000155333 -0.000272755 -0.000056505 49 6 0.001198027 -0.001780677 -0.001106527 50 6 -0.000575789 0.000264801 0.000084015 51 1 0.000401647 0.000077411 -0.000137664 52 1 0.000185244 -0.000165428 0.000149127 53 1 -0.000082672 -0.000153509 0.000037015 54 6 -0.001673055 0.002275416 0.000076196 55 1 0.000292038 0.000054879 0.000743582 56 6 0.000145479 -0.001010407 -0.000495944 57 1 0.000082073 0.000524310 0.000198111 58 1 0.000243964 -0.000106804 0.000530445 59 17 0.000290882 -0.000142446 0.000054347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897349 RMS 0.000569139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13290 NET REACTION COORDINATE UP TO THIS POINT = 12.15849 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.482597 0.196658 0.324737 2 6 0 -2.041849 0.135948 -0.675312 3 6 0 -2.255857 -1.106927 -0.210108 4 6 0 -3.167499 -2.041088 -0.967033 5 6 0 -4.599933 -2.112186 -0.374059 6 6 0 -5.328261 -0.813064 -0.566195 7 1 0 -2.513631 0.393562 -1.625070 8 1 0 -3.239067 -1.731135 -2.014357 9 1 0 -2.754292 -3.056309 -0.965742 10 1 0 -5.133627 -2.920795 -0.890148 11 1 0 -4.539267 -2.392447 0.682762 12 1 0 -5.609004 -0.595317 -1.600013 13 6 0 -6.064326 1.514459 -0.102698 14 1 0 -6.370152 1.517075 -1.150522 15 1 0 -6.915170 1.807569 0.521997 16 1 0 -5.316058 2.301569 0.027277 17 6 0 -5.045775 0.131098 1.758936 18 1 0 -4.137850 0.731313 1.880540 19 1 0 -5.797186 0.566064 2.425769 20 1 0 -4.810768 -0.877087 2.099063 21 6 0 -1.654384 -1.673685 1.044489 22 1 0 -1.015959 -2.532001 0.804300 23 1 0 -1.047081 -0.954714 1.590905 24 1 0 -2.423770 -2.045110 1.731694 25 6 0 -1.206187 1.227714 -0.086169 26 1 0 -1.843547 2.105877 0.087558 27 1 0 -0.798472 0.949670 0.889653 28 6 0 -0.046224 1.646470 -1.010910 29 1 0 0.626584 0.794624 -1.136519 30 1 0 -0.450518 1.866762 -2.007044 31 6 0 1.790571 2.785387 0.268669 32 1 0 2.248889 3.724071 0.581329 33 6 0 0.694093 2.860082 -0.500061 34 6 0 0.107373 4.188099 -0.894447 35 1 0 -0.935096 4.279912 -0.564366 36 1 0 0.667313 5.021556 -0.465829 37 1 0 0.102809 4.306299 -1.985218 38 6 0 2.495924 1.550362 0.740346 39 1 0 1.916038 0.648059 0.523284 40 7 0 -8.049463 -1.679389 0.235394 41 1 0 -8.284448 -2.288259 -0.548869 42 1 0 -8.017857 -2.233274 1.093436 43 1 0 -8.770635 -0.961739 0.325828 44 1 0 -7.086067 -1.211555 0.061234 45 1 0 2.595064 1.599427 1.831756 46 6 0 3.895128 1.407002 0.110858 47 1 0 3.788866 1.367407 -0.977277 48 1 0 4.474178 2.311770 0.337057 49 6 0 4.660899 0.199774 0.593460 50 6 0 5.077578 0.227328 2.036972 51 1 0 4.213294 0.135153 2.703729 52 1 0 5.782049 -0.563429 2.295911 53 1 0 5.555279 1.183831 2.272736 54 6 0 4.925079 -0.799596 -0.260365 55 1 0 4.605521 -0.692805 -1.293935 56 6 0 5.653973 -2.061129 0.041757 57 1 0 5.121271 -2.929027 -0.345893 58 1 0 5.841024 -2.210397 1.103299 59 17 0 7.277598 -2.102159 -0.770283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3671302 0.0689259 0.0616315 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.9769249405 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000042 0.000014 0.000048 Rot= 1.000000 0.000017 -0.000000 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95970619 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10578184D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360957 -0.000167266 -0.000169611 2 6 0.000111154 -0.001955180 0.000573839 3 6 -0.000180502 0.001796666 -0.000856211 4 6 -0.000096779 -0.000161383 -0.000132099 5 6 0.000565032 -0.000095661 0.000478350 6 6 -0.000347127 0.000028162 -0.000124103 7 1 -0.000130937 0.000091922 -0.000063405 8 1 -0.000071120 -0.000010522 -0.000101254 9 1 -0.000176075 0.000044833 0.000063432 10 1 -0.000009633 -0.000061026 0.000030790 11 1 -0.000076283 0.000037894 -0.000414149 12 1 0.000048000 0.000085124 0.000211479 13 6 -0.000456931 -0.000675945 -0.000073572 14 1 -0.000172312 0.000047533 -0.000188385 15 1 -0.000321453 0.000131551 0.000172917 16 1 0.000649992 0.000695440 0.000038498 17 6 -0.000123819 0.000050451 -0.000169726 18 1 -0.000114089 0.000055667 0.000099633 19 1 -0.000088145 0.000004705 -0.000026160 20 1 0.000203310 -0.000243278 0.000101361 21 6 0.000042723 -0.000946901 -0.000243474 22 1 -0.000247667 0.000246176 0.000107482 23 1 0.000341856 0.000732114 0.000404605 24 1 -0.000017096 -0.000159322 0.000085092 25 6 0.000262479 0.000490359 0.000640730 26 1 0.000134787 -0.000020409 -0.000007154 27 1 -0.000255164 -0.000038644 -0.000404589 28 6 -0.000140706 0.000513347 -0.000118180 29 1 0.000219284 -0.000244164 -0.000022753 30 1 0.000103149 0.000011258 0.000126600 31 6 0.000074896 0.000281481 -0.000130867 32 1 -0.000040581 -0.000115407 -0.000021950 33 6 -0.000073426 -0.000058722 -0.000268529 34 6 -0.000098295 -0.000327156 -0.000385789 35 1 0.000245117 0.000127002 -0.000197688 36 1 -0.000113154 0.000044904 0.000080358 37 1 0.000108392 -0.000056311 0.000669361 38 6 0.000172861 -0.000193572 0.000073437 39 1 -0.000005808 0.000096832 -0.000008906 40 7 -0.001112582 0.000685549 0.001115095 41 1 0.000300825 -0.000147295 0.000207938 42 1 0.000014720 0.000695749 -0.001353206 43 1 0.000702193 -0.000847521 0.000096177 44 1 0.000121459 -0.000496602 0.000046934 45 1 0.000009565 0.000001758 0.000024026 46 6 0.000345126 -0.000272938 0.000192559 47 1 -0.000054156 0.000025902 -0.000035815 48 1 0.000134874 0.000289645 -0.000022846 49 6 -0.001338716 0.002449188 0.001423303 50 6 0.000360129 -0.000470737 -0.000010932 51 1 0.000020036 -0.000094852 0.000012616 52 1 -0.000209964 0.000180668 0.000039353 53 1 0.000032371 0.000109614 -0.000154824 54 6 0.002308702 -0.002995150 -0.000357995 55 1 -0.000306432 -0.000031701 -0.000578081 56 6 -0.000398764 0.001424647 0.000074091 57 1 -0.000211037 -0.000635338 -0.000238321 58 1 -0.000143581 0.000076624 -0.000314374 59 17 -0.000139738 -0.000029761 0.000004895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002995150 RMS 0.000537461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12830 NET REACTION COORDINATE UP TO THIS POINT = 12.28679 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.484125 0.195881 0.323875 2 6 0 -2.040529 0.134298 -0.676638 3 6 0 -2.256935 -1.105788 -0.212055 4 6 0 -3.168618 -2.041626 -0.968625 5 6 0 -4.599007 -2.112691 -0.374001 6 6 0 -5.329121 -0.814464 -0.566598 7 1 0 -2.513319 0.394532 -1.625134 8 1 0 -3.242909 -1.732315 -2.016852 9 1 0 -2.756516 -3.057044 -0.966078 10 1 0 -5.132701 -2.922115 -0.889106 11 1 0 -4.538587 -2.392239 0.682138 12 1 0 -5.610363 -0.596405 -1.599943 13 6 0 -6.069204 1.514103 -0.103249 14 1 0 -6.377255 1.516346 -1.150459 15 1 0 -6.920866 1.806140 0.521693 16 1 0 -5.322067 2.304656 0.024568 17 6 0 -5.047629 0.130213 1.758246 18 1 0 -4.136668 0.723843 1.880831 19 1 0 -5.795533 0.573205 2.422410 20 1 0 -4.820377 -0.878907 2.102217 21 6 0 -1.654954 -1.671836 1.045499 22 1 0 -1.031539 -2.540670 0.809862 23 1 0 -1.035048 -0.951401 1.582282 24 1 0 -2.424532 -2.026068 1.741964 25 6 0 -1.206274 1.229406 -0.085781 26 1 0 -1.843519 2.107650 0.086453 27 1 0 -0.801886 0.950659 0.889092 28 6 0 -0.045884 1.647105 -1.009607 29 1 0 0.628114 0.794570 -1.133015 30 1 0 -0.448257 1.865831 -2.006405 31 6 0 1.791725 2.786158 0.267994 32 1 0 2.251272 3.724308 0.578573 33 6 0 0.694416 2.860385 -0.499872 34 6 0 0.108196 4.188074 -0.893547 35 1 0 -0.928097 4.288970 -0.549739 36 1 0 0.678337 5.021875 -0.477545 37 1 0 0.088974 4.300013 -1.984244 38 6 0 2.497605 1.551238 0.741335 39 1 0 1.917561 0.649323 0.525181 40 7 0 -8.049357 -1.679378 0.237160 41 1 0 -8.284706 -2.290607 -0.545749 42 1 0 -8.018567 -2.232697 1.093279 43 1 0 -8.767206 -0.960909 0.327645 44 1 0 -7.083858 -1.218142 0.061174 45 1 0 2.597044 1.602591 1.833018 46 6 0 3.896305 1.407727 0.111562 47 1 0 3.787952 1.366998 -0.976958 48 1 0 4.476030 2.314027 0.335581 49 6 0 4.658455 0.201351 0.595020 50 6 0 5.077936 0.226482 2.037448 51 1 0 4.216386 0.138169 2.706939 52 1 0 5.779741 -0.565443 2.297190 53 1 0 5.559167 1.182751 2.268991 54 6 0 4.933185 -0.801459 -0.260534 55 1 0 4.608964 -0.694654 -1.294914 56 6 0 5.653540 -2.060463 0.041015 57 1 0 5.121203 -2.931233 -0.347185 58 1 0 5.840420 -2.210626 1.102063 59 17 0 7.277432 -2.102893 -0.770791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670052 0.0689018 0.0616104 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.7897662879 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000061 0.000045 0.000052 Rot= 1.000000 0.000032 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95967981 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10720434D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480450 0.000240977 -0.000299492 2 6 0.000344785 0.001637701 0.000035589 3 6 0.000122110 -0.001340152 0.000799884 4 6 0.000177054 0.000430357 -0.000262402 5 6 -0.000209566 -0.000041945 0.000027659 6 6 -0.000358873 0.000471612 0.000089680 7 1 -0.000041193 -0.000053002 -0.000242161 8 1 0.000184876 -0.000149955 0.000430710 9 1 0.000097893 0.000036657 -0.000053190 10 1 -0.000036475 -0.000009491 0.000038332 11 1 0.000080268 -0.000052512 0.000131522 12 1 0.000023253 -0.000011336 0.000009507 13 6 0.000081069 -0.000582707 0.000145030 14 1 -0.000054660 -0.000082734 -0.000238213 15 1 0.000027112 -0.000040850 0.000154859 16 1 0.000079436 -0.000114111 0.000055588 17 6 -0.000370787 -0.000325229 -0.000240929 18 1 0.000498439 0.000357699 -0.000060665 19 1 -0.000516524 0.000042060 0.000352000 20 1 0.000118781 -0.000041102 -0.000079816 21 6 -0.000097136 0.001450699 0.000182697 22 1 0.000450339 -0.000115069 -0.000078672 23 1 -0.000675105 -0.001042918 -0.000623917 24 1 -0.000049854 -0.000006624 -0.000105106 25 6 -0.000662715 -0.000522213 -0.000795435 26 1 -0.000120389 -0.000115172 -0.000038685 27 1 0.000370551 -0.000138108 0.000667396 28 6 0.000512589 -0.000312522 0.000038152 29 1 -0.000226681 0.000221073 -0.000003644 30 1 -0.000039305 0.000042446 -0.000072520 31 6 0.000075887 -0.000292936 -0.000173388 32 1 0.000030664 0.000227944 0.000080413 33 6 0.000324258 -0.000035788 0.000084873 34 6 0.000503586 0.000440468 -0.000236969 35 1 -0.000310358 -0.000032558 -0.000015462 36 1 -0.000288550 -0.000285849 -0.000078202 37 1 0.000151226 0.000031862 0.000309442 38 6 -0.000136668 0.000644345 0.000237350 39 1 -0.000070141 -0.000152604 0.000020908 40 7 -0.000126619 -0.000749008 -0.000575452 41 1 0.000046543 0.000325051 0.000359332 42 1 0.000040278 -0.000042374 0.000204270 43 1 -0.000218753 0.000207344 0.000020458 44 1 0.000158455 0.000227502 0.000116862 45 1 -0.000049861 -0.000091083 -0.000234350 46 6 -0.000054289 0.000403479 -0.000528789 47 1 0.000133707 -0.000001301 0.000328425 48 1 -0.000186882 -0.000412089 -0.000047115 49 6 0.002070384 -0.003389665 -0.001878871 50 6 0.000252059 0.000624006 -0.000061277 51 1 -0.000495875 -0.000002767 0.000285573 52 1 0.000151907 -0.000134519 -0.000155122 53 1 -0.000006127 -0.000152971 0.000109070 54 6 -0.003126345 0.004336365 0.000775998 55 1 0.000462214 -0.000034539 0.000594659 56 6 0.000848437 -0.002003108 0.000373279 57 1 0.000251852 0.000775521 0.000209350 58 1 -0.000029905 -0.000014467 0.000023855 59 17 0.000370075 -0.000249792 -0.000112879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336365 RMS 0.000649503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12704 NET REACTION COORDINATE UP TO THIS POINT = 12.41383 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.486962 0.195562 0.323611 2 6 0 -2.040030 0.135219 -0.676955 3 6 0 -2.256634 -1.105965 -0.211850 4 6 0 -3.168341 -2.040243 -0.969171 5 6 0 -4.599095 -2.111990 -0.373826 6 6 0 -5.331277 -0.813917 -0.566459 7 1 0 -2.510544 0.392400 -1.628229 8 1 0 -3.240896 -1.730999 -2.016244 9 1 0 -2.757012 -3.055730 -0.967925 10 1 0 -5.133212 -2.922757 -0.887117 11 1 0 -4.536162 -2.392138 0.682260 12 1 0 -5.612706 -0.595793 -1.599223 13 6 0 -6.071040 1.511580 -0.103495 14 1 0 -6.381347 1.512265 -1.151005 15 1 0 -6.922490 1.801857 0.522296 16 1 0 -5.325156 2.303099 0.022891 17 6 0 -5.050519 0.129467 1.758033 18 1 0 -4.132295 0.715461 1.877730 19 1 0 -5.797077 0.579435 2.421992 20 1 0 -4.831758 -0.881935 2.103312 21 6 0 -1.657050 -1.669629 1.045736 22 1 0 -1.044360 -2.550519 0.815590 23 1 0 -1.022697 -0.956061 1.571619 24 1 0 -2.427364 -2.005923 1.753170 25 6 0 -1.206247 1.227986 -0.086301 26 1 0 -1.843736 2.106198 0.085381 27 1 0 -0.800744 0.950294 0.890524 28 6 0 -0.044481 1.646783 -1.009529 29 1 0 0.629064 0.794558 -1.131983 30 1 0 -0.447123 1.864937 -2.006864 31 6 0 1.793332 2.786425 0.267185 32 1 0 2.253127 3.725649 0.576616 33 6 0 0.695771 2.860334 -0.500488 34 6 0 0.109233 4.188533 -0.892649 35 1 0 -0.923132 4.295215 -0.535203 36 1 0 0.687491 5.020842 -0.486158 37 1 0 0.078594 4.297418 -1.982054 38 6 0 2.498912 1.552141 0.741814 39 1 0 1.918516 0.649363 0.527788 40 7 0 -8.051320 -1.680354 0.237201 41 1 0 -8.286394 -2.287039 -0.546547 42 1 0 -8.018409 -2.238862 1.088640 43 1 0 -8.770148 -0.964472 0.335008 44 1 0 -7.084440 -1.218411 0.064461 45 1 0 2.599390 1.604063 1.832914 46 6 0 3.897959 1.407428 0.111389 47 1 0 3.790904 1.368215 -0.976169 48 1 0 4.478274 2.311140 0.336263 49 6 0 4.663770 0.199198 0.593945 50 6 0 5.080419 0.226597 2.037530 51 1 0 4.216695 0.138015 2.706949 52 1 0 5.781562 -0.566453 2.296582 53 1 0 5.563054 1.181266 2.269526 54 6 0 4.925467 -0.798004 -0.260137 55 1 0 4.610795 -0.691695 -1.295047 56 6 0 5.654954 -2.061274 0.040936 57 1 0 5.122338 -2.927104 -0.349783 58 1 0 5.838547 -2.212109 1.101896 59 17 0 7.278473 -2.102911 -0.770468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670913 0.0688723 0.0615887 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.6916259119 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000007 -0.000058 0.000068 Rot= 1.000000 0.000001 -0.000005 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95964008 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10922505D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034133 -0.000116914 0.000455920 2 6 -0.000124762 -0.000503256 -0.000345934 3 6 -0.000054459 0.000197934 -0.000127039 4 6 -0.000148595 0.000006018 0.000328083 5 6 -0.000303998 -0.000056229 -0.000106477 6 6 0.000191725 -0.000781851 0.000006613 7 1 0.000124926 0.000084383 0.000276371 8 1 -0.000070142 0.000169806 -0.000290811 9 1 0.000164394 -0.000119589 0.000068277 10 1 0.000137188 0.000187959 -0.000006157 11 1 -0.000042427 0.000164734 0.000027193 12 1 -0.000017369 -0.000053388 -0.000305811 13 6 -0.000905665 0.000104486 -0.000670493 14 1 0.000166785 0.000033746 0.000318040 15 1 -0.000066483 0.000224671 0.000156953 16 1 0.000212236 0.000019410 0.000084592 17 6 -0.000259128 0.000030141 0.000487648 18 1 -0.000539197 -0.000102903 0.000060347 19 1 0.000543745 -0.000319301 -0.000284683 20 1 0.000058451 0.000447363 -0.000159654 21 6 0.000229678 -0.000945711 0.001081039 22 1 -0.000711856 0.000915620 0.000090509 23 1 -0.000261844 -0.000145449 -0.000117961 24 1 0.000707799 0.000187327 -0.000993730 25 6 0.000475741 0.000435579 0.000337157 26 1 -0.000025242 -0.000019875 0.000029018 27 1 -0.000220587 0.000051335 -0.000414966 28 6 -0.000187388 -0.000133606 -0.000059934 29 1 0.000042673 -0.000069758 -0.000078052 30 1 0.000118887 -0.000008692 0.000181214 31 6 0.000184497 0.000152749 -0.000110829 32 1 -0.000128915 -0.000211189 -0.000018156 33 6 0.000213345 -0.000034084 0.000196000 34 6 -0.000078276 0.000226367 0.000751236 35 1 0.000352806 -0.000159063 -0.000404411 36 1 -0.000167764 -0.000023520 0.000097330 37 1 -0.000012999 0.000060282 -0.000487648 38 6 0.000288336 -0.000028683 -0.000164075 39 1 0.000052301 0.000114168 -0.000034769 40 7 0.000987048 0.000200876 0.000531629 41 1 -0.000375024 -0.000530551 -0.001193837 42 1 0.000040476 -0.000531106 0.001033827 43 1 -0.000353779 0.000578750 -0.000161382 44 1 -0.000360452 0.000277666 -0.000170413 45 1 -0.000049907 0.000035999 0.000049526 46 6 0.000321331 -0.000574855 0.000613384 47 1 -0.000077247 -0.000108308 -0.000351607 48 1 0.000197931 0.000592276 0.000135647 49 6 -0.002565126 0.004263295 0.002322145 50 6 -0.000063463 -0.000580060 0.000061024 51 1 0.000393801 0.000119034 -0.000496360 52 1 0.000055325 -0.000021907 0.000104449 53 1 0.000016399 0.000227005 0.000090104 54 6 0.003870645 -0.005468582 -0.001388112 55 1 -0.000648930 0.000243072 -0.000571932 56 6 -0.000967702 0.002258405 -0.000596722 57 1 -0.000456964 -0.000971851 -0.000262597 58 1 0.000177305 -0.000078946 0.000254280 59 17 -0.000114218 0.000088770 0.000144998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005468582 RMS 0.000771434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12847 NET REACTION COORDINATE UP TO THIS POINT = 12.54229 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.489238 0.195172 0.323427 2 6 0 -2.039233 0.135788 -0.677969 3 6 0 -2.256120 -1.105445 -0.211728 4 6 0 -3.168388 -2.038630 -0.968906 5 6 0 -4.599892 -2.111760 -0.373441 6 6 0 -5.331186 -0.814609 -0.567327 7 1 0 -2.507630 0.393511 -1.629332 8 1 0 -3.241293 -1.725823 -2.015080 9 1 0 -2.754239 -3.053942 -0.971153 10 1 0 -5.133647 -2.922417 -0.886159 11 1 0 -4.535718 -2.389318 0.683863 12 1 0 -5.611138 -0.598496 -1.601525 13 6 0 -6.074335 1.510512 -0.104511 14 1 0 -6.385774 1.510350 -1.150826 15 1 0 -6.924800 1.800708 0.522764 16 1 0 -5.328325 2.301733 0.020887 17 6 0 -5.053882 0.129150 1.758126 18 1 0 -4.132891 0.708793 1.878316 19 1 0 -5.797021 0.583578 2.420945 20 1 0 -4.842112 -0.882736 2.103038 21 6 0 -1.658378 -1.669454 1.046548 22 1 0 -1.059608 -2.557636 0.818122 23 1 0 -1.014613 -0.959945 1.565452 24 1 0 -2.431249 -1.989575 1.754108 25 6 0 -1.205474 1.228971 -0.087021 26 1 0 -1.844099 2.106930 0.083186 27 1 0 -0.801963 0.951809 0.890039 28 6 0 -0.043380 1.646018 -1.008728 29 1 0 0.630295 0.793637 -1.129986 30 1 0 -0.442896 1.863342 -2.006350 31 6 0 1.795045 2.786943 0.266469 32 1 0 2.255572 3.725761 0.574800 33 6 0 0.696840 2.860714 -0.499740 34 6 0 0.110030 4.189437 -0.891412 35 1 0 -0.915940 4.303203 -0.518064 36 1 0 0.699343 5.020958 -0.498920 37 1 0 0.060609 4.291667 -1.982716 38 6 0 2.499966 1.553362 0.741245 39 1 0 1.919405 0.650718 0.528143 40 7 0 -8.051282 -1.682571 0.238424 41 1 0 -8.288559 -2.289708 -0.546196 42 1 0 -8.015993 -2.241521 1.092192 43 1 0 -8.771456 -0.965758 0.336706 44 1 0 -7.087745 -1.215416 0.061457 45 1 0 2.600311 1.605812 1.832203 46 6 0 3.899041 1.408106 0.112061 47 1 0 3.793694 1.367783 -0.976263 48 1 0 4.478849 2.314286 0.337964 49 6 0 4.659807 0.201727 0.595131 50 6 0 5.081026 0.226259 2.037333 51 1 0 4.217810 0.139030 2.705843 52 1 0 5.782196 -0.567455 2.295017 53 1 0 5.564510 1.180888 2.270241 54 6 0 4.933671 -0.801357 -0.260959 55 1 0 4.607963 -0.691669 -1.294485 56 6 0 5.653778 -2.061156 0.040263 57 1 0 5.120968 -2.930923 -0.349570 58 1 0 5.840667 -2.212513 1.101834 59 17 0 7.278376 -2.103401 -0.770703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670044 0.0688516 0.0615695 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.5582481748 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000081 0.000030 -0.000016 Rot= 1.000000 0.000011 -0.000001 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95963140 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10952145D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021646 -0.000636027 -0.000527361 2 6 0.000293167 -0.000873990 0.000425122 3 6 -0.000063288 0.000973985 -0.000522289 4 6 -0.000053962 -0.000486240 -0.000060820 5 6 0.000641320 -0.000097402 0.000484964 6 6 -0.000289361 0.000255658 0.000256143 7 1 -0.000196541 0.000034247 -0.000086120 8 1 -0.000154087 -0.000015352 -0.000245154 9 1 -0.000315661 0.000306344 0.000113940 10 1 0.000080550 -0.000117846 -0.000042653 11 1 -0.000157280 0.000036713 -0.000403922 12 1 -0.000016611 0.000135693 0.000141577 13 6 -0.000782179 -0.000037512 -0.000032849 14 1 0.000035606 0.000043393 -0.000186521 15 1 -0.000061462 0.000254256 0.000080520 16 1 0.000284144 0.000200456 0.000061207 17 6 -0.000455279 -0.000135843 -0.000185180 18 1 0.000033091 0.000238848 0.000016669 19 1 -0.000022613 -0.000054079 0.000097802 20 1 0.000258049 -0.000189716 0.000213383 21 6 0.000168030 0.000708641 -0.000236244 22 1 0.000118511 -0.000107391 0.000011166 23 1 -0.000021413 -0.000079031 0.000113495 24 1 -0.000323818 -0.000523398 0.000482682 25 6 -0.000250185 0.000236963 0.000112190 26 1 0.000130100 -0.000079796 0.000014854 27 1 -0.000046900 -0.000032424 -0.000001848 28 6 0.000568694 0.000315755 0.000403080 29 1 0.000054707 -0.000025337 0.000032440 30 1 -0.000246238 0.000136843 -0.000370317 31 6 0.000130912 0.000285213 -0.000134287 32 1 -0.000040769 0.000026103 0.000034775 33 6 -0.000161097 -0.000176746 -0.000398873 34 6 -0.000121940 0.000072269 -0.000276973 35 1 0.000346743 -0.000136807 -0.000345475 36 1 -0.000331413 -0.000052598 -0.000035128 37 1 0.000251644 -0.000004603 0.000779499 38 6 0.000134344 -0.000142579 0.000028026 39 1 0.000015608 0.000006703 -0.000099210 40 7 -0.000486233 0.000174872 0.000844455 41 1 -0.000007358 0.000063044 -0.000150185 42 1 0.000129744 0.000584777 -0.000660019 43 1 0.000371814 -0.000580775 -0.000095867 44 1 -0.000012745 -0.000346151 0.000173226 45 1 -0.000022916 0.000029076 0.000163773 46 6 -0.000039468 0.000904204 -0.000240984 47 1 -0.000128404 0.000085063 0.000029634 48 1 -0.000232064 -0.000580793 -0.000149873 49 6 0.002663390 -0.003810057 -0.001752759 50 6 -0.000100861 0.000197915 -0.000046895 51 1 0.000007181 -0.000041254 0.000262890 52 1 -0.000163194 0.000029835 -0.000044631 53 1 -0.000069949 -0.000018915 -0.000005886 54 6 -0.003125616 0.004637393 0.001286467 55 1 0.000563776 -0.000359610 0.000487038 56 6 0.000798935 -0.001777434 0.000440616 57 1 0.000315985 0.000729877 0.000282297 58 1 -0.000208905 0.000066651 -0.000440001 59 17 0.000292117 -0.000251085 -0.000095604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637393 RMS 0.000659748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12425 NET REACTION COORDINATE UP TO THIS POINT = 12.66654 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.491182 0.194220 0.322222 2 6 0 -2.037449 0.135179 -0.679840 3 6 0 -2.257469 -1.103279 -0.213524 4 6 0 -3.169211 -2.038606 -0.970546 5 6 0 -4.599542 -2.112532 -0.374147 6 6 0 -5.332823 -0.815437 -0.567775 7 1 0 -2.505536 0.393722 -1.630922 8 1 0 -3.245197 -1.727026 -2.018015 9 1 0 -2.757131 -3.053961 -0.970721 10 1 0 -5.131714 -2.923145 -0.888587 11 1 0 -4.538162 -2.391739 0.681482 12 1 0 -5.614960 -0.599621 -1.601460 13 6 0 -6.079046 1.509139 -0.106073 14 1 0 -6.387964 1.507378 -1.153605 15 1 0 -6.930054 1.801180 0.519756 16 1 0 -5.333470 2.302310 0.020831 17 6 0 -5.057169 0.129217 1.757665 18 1 0 -4.146266 0.719100 1.883075 19 1 0 -5.805779 0.571026 2.420219 20 1 0 -4.832936 -0.879517 2.101689 21 6 0 -1.661970 -1.665116 1.047673 22 1 0 -1.059190 -2.550548 0.822552 23 1 0 -1.024168 -0.954008 1.569698 24 1 0 -2.433405 -1.990300 1.753895 25 6 0 -1.205243 1.230359 -0.086768 26 1 0 -1.842915 2.108708 0.082303 27 1 0 -0.804366 0.953757 0.890318 28 6 0 -0.042201 1.646617 -1.007132 29 1 0 0.632069 0.793843 -1.126695 30 1 0 -0.442135 1.862245 -2.005631 31 6 0 1.797899 2.787090 0.265515 32 1 0 2.258867 3.726104 0.572765 33 6 0 0.698391 2.860670 -0.499552 34 6 0 0.111068 4.189447 -0.889825 35 1 0 -0.912773 4.302218 -0.512435 36 1 0 0.702191 5.021410 -0.500613 37 1 0 0.057048 4.293017 -1.980551 38 6 0 2.503001 1.553296 0.741410 39 1 0 1.922844 0.650897 0.527395 40 7 0 -8.053483 -1.684807 0.241951 41 1 0 -8.292275 -2.294276 -0.541030 42 1 0 -8.018174 -2.241307 1.096815 43 1 0 -8.771169 -0.966661 0.338229 44 1 0 -7.089819 -1.221568 0.063040 45 1 0 2.602242 1.607072 1.832697 46 6 0 3.901804 1.408023 0.111827 47 1 0 3.793824 1.367900 -0.976508 48 1 0 4.482773 2.311968 0.336291 49 6 0 4.665706 0.199672 0.594715 50 6 0 5.083279 0.225842 2.037790 51 1 0 4.220034 0.139803 2.705860 52 1 0 5.783621 -0.567533 2.297306 53 1 0 5.565923 1.180880 2.270744 54 6 0 4.929124 -0.799557 -0.259994 55 1 0 4.608979 -0.692537 -1.294571 56 6 0 5.654700 -2.061884 0.039823 57 1 0 5.121849 -2.928868 -0.350848 58 1 0 5.839149 -2.214152 1.100422 59 17 0 7.279491 -2.103347 -0.770686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669926 0.0688088 0.0615362 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.3148233629 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000169 -0.000009 0.000076 Rot= 1.000000 0.000012 -0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95966528 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11309732D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410071 -0.000037356 0.000189286 2 6 0.000344720 0.001805721 0.000035055 3 6 -0.000235447 -0.001452516 0.000556648 4 6 -0.000140030 0.000393887 -0.000135394 5 6 -0.000153043 0.000423010 -0.000512767 6 6 -0.000125445 -0.000377021 -0.000018457 7 1 -0.000093346 0.000059872 -0.000309678 8 1 0.000169995 -0.000180759 0.000450838 9 1 0.000205506 0.000027389 -0.000028297 10 1 -0.000083194 -0.000065176 -0.000045390 11 1 0.000145340 -0.000059085 0.000450012 12 1 0.000096006 0.000042434 0.000103256 13 6 0.000084682 0.000355276 -0.000137393 14 1 0.000031235 0.000184947 0.000151288 15 1 -0.000104307 -0.000098817 0.000053736 16 1 -0.000182272 -0.000422033 -0.000195187 17 6 -0.000933701 -0.000917507 -0.000850100 18 1 0.001343855 0.001124825 -0.000006236 19 1 -0.000904650 0.000479178 0.000642423 20 1 0.000286827 -0.000743556 0.000086728 21 6 -0.000269587 0.000395100 -0.000507260 22 1 0.000498067 -0.000416563 -0.000264789 23 1 0.000428718 0.000408742 0.000241617 24 1 -0.000820739 -0.000427271 0.000414102 25 6 -0.000561795 -0.000347383 -0.000639609 26 1 -0.000230199 -0.000046514 -0.000068005 27 1 0.000304301 -0.000240088 0.000581851 28 6 0.000592375 -0.000246162 -0.000091180 29 1 -0.000203578 0.000175700 -0.000019559 30 1 0.000037790 0.000123589 -0.000064442 31 6 -0.000069783 0.000099661 -0.000231256 32 1 -0.000056339 -0.000017882 0.000024701 33 6 0.000436988 0.000127255 -0.000130985 34 6 0.000237042 0.000221054 -0.000307344 35 1 -0.000062068 0.000079708 -0.000194286 36 1 -0.000420002 -0.000166060 0.000098969 37 1 0.000255488 -0.000198473 0.000595598 38 6 0.000218140 0.000283392 0.000055718 39 1 -0.000084956 -0.000122967 0.000008612 40 7 -0.000130029 -0.000827711 0.000160181 41 1 0.000026618 0.000311786 0.000151523 42 1 0.000055121 0.000412243 -0.000327360 43 1 -0.000199593 0.000016672 0.000005774 44 1 0.000261099 0.000062294 0.000114312 45 1 -0.000012447 -0.000083172 -0.000030734 46 6 0.000270901 -0.000414218 -0.000045240 47 1 0.000092187 -0.000032633 0.000206763 48 1 0.000074936 0.000318847 0.000047982 49 6 -0.001252188 0.002070334 0.000953282 50 6 0.000437212 0.000211688 -0.000212760 51 1 -0.000301896 -0.000132345 0.000129628 52 1 0.000078025 -0.000109629 0.000072747 53 1 0.000034379 -0.000069550 -0.000066818 54 6 0.001478367 -0.002326923 -0.001212214 55 1 -0.000099044 0.000101204 0.000169201 56 6 -0.000224259 0.000683241 -0.000349149 57 1 -0.000148560 -0.000350570 -0.000173483 58 1 0.000125188 -0.000021861 0.000328332 59 17 -0.000138538 -0.000047246 0.000095207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326923 RMS 0.000477191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12326 NET REACTION COORDINATE UP TO THIS POINT = 12.78980 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.492841 0.194400 0.322728 2 6 0 -2.038668 0.137646 -0.680321 3 6 0 -2.257439 -1.104424 -0.212877 4 6 0 -3.169251 -2.038345 -0.970306 5 6 0 -4.600386 -2.112104 -0.375409 6 6 0 -5.333184 -0.815816 -0.567860 7 1 0 -2.504969 0.393631 -1.633596 8 1 0 -3.241086 -1.729124 -2.016490 9 1 0 -2.756003 -3.054409 -0.969745 10 1 0 -5.133239 -2.922823 -0.890243 11 1 0 -4.536996 -2.393490 0.681547 12 1 0 -5.616428 -0.598260 -1.599965 13 6 0 -6.079353 1.508789 -0.106282 14 1 0 -6.387464 1.507691 -1.154162 15 1 0 -6.930514 1.800881 0.518569 16 1 0 -5.334277 2.299224 0.017815 17 6 0 -5.058607 0.129170 1.757559 18 1 0 -4.159970 0.742226 1.885314 19 1 0 -5.819145 0.552069 2.422365 20 1 0 -4.811697 -0.876371 2.096347 21 6 0 -1.663493 -1.664120 1.048895 22 1 0 -1.040783 -2.537448 0.823810 23 1 0 -1.040655 -0.944311 1.580269 24 1 0 -2.433679 -2.007650 1.750488 25 6 0 -1.205521 1.229714 -0.087616 26 1 0 -1.843640 2.108654 0.081304 27 1 0 -0.802205 0.954829 0.891305 28 6 0 -0.041353 1.646883 -1.007689 29 1 0 0.631295 0.794617 -1.128926 30 1 0 -0.442799 1.864117 -2.005121 31 6 0 1.798697 2.787085 0.265230 32 1 0 2.259616 3.725898 0.572963 33 6 0 0.699639 2.861187 -0.499647 34 6 0 0.111492 4.189792 -0.888960 35 1 0 -0.919600 4.291793 -0.528927 36 1 0 0.688466 5.021592 -0.481871 37 1 0 0.077743 4.302218 -1.978217 38 6 0 2.504066 1.553621 0.741098 39 1 0 1.924213 0.650267 0.526812 40 7 0 -8.054294 -1.686192 0.242670 41 1 0 -8.291876 -2.295054 -0.538892 42 1 0 -8.021256 -2.241638 1.097293 43 1 0 -8.773251 -0.969142 0.338315 44 1 0 -7.088285 -1.222509 0.065964 45 1 0 2.603868 1.605464 1.832145 46 6 0 3.902934 1.407836 0.111777 47 1 0 3.795483 1.367661 -0.976177 48 1 0 4.484189 2.313543 0.335497 49 6 0 4.663041 0.201376 0.595091 50 6 0 5.084237 0.226232 2.037697 51 1 0 4.220713 0.135202 2.707072 52 1 0 5.786847 -0.565531 2.296819 53 1 0 5.565298 1.181684 2.269906 54 6 0 4.933312 -0.801942 -0.260898 55 1 0 4.609227 -0.692590 -1.294136 56 6 0 5.654529 -2.061933 0.039464 57 1 0 5.122930 -2.931137 -0.351742 58 1 0 5.840235 -2.212637 1.101667 59 17 0 7.279510 -2.103754 -0.770654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669194 0.0687930 0.0615223 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.1360489449 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000045 0.000015 0.000054 Rot= 1.000000 -0.000009 0.000004 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95969597 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10967929D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142743 -0.001368394 -0.000448025 2 6 -0.000102923 -0.002672276 0.000895818 3 6 -0.000390754 0.002328040 -0.000716176 4 6 0.000498823 -0.001007717 0.000763216 5 6 0.000259818 -0.000609109 0.000540777 6 6 -0.000573041 0.000690535 0.001004125 7 1 0.000006518 0.000094479 0.000151330 8 1 -0.000181117 0.000345827 -0.000840925 9 1 -0.000216635 0.000523909 0.000097539 10 1 0.000188613 0.000185099 0.000114648 11 1 -0.000160903 0.000326473 -0.000742727 12 1 0.000049663 -0.000031100 -0.000501615 13 6 -0.001043028 -0.000554405 -0.000767060 14 1 -0.000095420 -0.000037425 0.000215295 15 1 -0.000229259 0.000146682 0.000209747 16 1 0.000894612 0.000849690 0.000273679 17 6 -0.000361623 0.000648632 0.000048903 18 1 -0.000184506 -0.000029111 0.000063449 19 1 0.000100463 -0.000022543 0.000029811 20 1 0.000218949 -0.000365989 -0.000020416 21 6 0.000734836 0.000187180 0.000864696 22 1 -0.000193027 0.000130084 -0.000160731 23 1 -0.000188068 -0.000231406 -0.000197073 24 1 -0.000152850 -0.000105409 -0.000555514 25 6 0.000325226 0.000914858 0.000727444 26 1 0.000169308 -0.000217994 -0.000056951 27 1 -0.000446085 -0.000144194 -0.000648853 28 6 -0.000230184 0.000508741 -0.000022500 29 1 0.000316114 -0.000379587 -0.000048773 30 1 0.000109915 0.000130637 -0.000214378 31 6 0.000309088 0.000159776 0.000174258 32 1 -0.000057614 0.000043435 0.000061073 33 6 -0.000113376 -0.000262980 -0.000189090 34 6 -0.000072548 -0.000455769 0.000277870 35 1 -0.000116491 0.000122764 -0.000282542 36 1 0.000116759 0.000356153 0.000354348 37 1 0.000040172 -0.000113246 -0.000307443 38 6 -0.000083161 -0.000246720 -0.000249598 39 1 0.000083960 0.000251681 0.000027689 40 7 0.000619049 0.000619693 0.000882550 41 1 -0.000190893 -0.000546176 -0.001019200 42 1 0.000172018 -0.000073512 0.000261825 43 1 -0.000007635 0.000151218 -0.000118657 44 1 -0.000502992 -0.000114038 0.000030231 45 1 -0.000065587 0.000104812 0.000128461 46 6 -0.000118806 0.001131420 -0.000202989 47 1 0.000004554 -0.000061405 -0.000095385 48 1 -0.000308599 -0.000491713 -0.000010982 49 6 0.002271228 -0.003539040 -0.001409225 50 6 -0.000776635 -0.000122185 0.000134847 51 1 0.000475889 0.000225044 -0.000222362 52 1 0.000001645 -0.000091726 -0.000245936 53 1 -0.000023141 0.000232244 0.000189698 54 6 -0.002120434 0.003773824 0.001368644 55 1 0.000248899 -0.000175845 0.000055099 56 6 0.000741179 -0.001330185 0.000796277 57 1 0.000102455 0.000435729 0.000293853 58 1 -0.000178949 -0.000062187 -0.000683964 59 17 0.000283786 -0.000155271 -0.000058108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773824 RMS 0.000687491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14178 NET REACTION COORDINATE UP TO THIS POINT = 12.93158 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.492113 0.193166 0.322410 2 6 0 -2.037297 0.135054 -0.679415 3 6 0 -2.259424 -1.101555 -0.212215 4 6 0 -3.168992 -2.038280 -0.969163 5 6 0 -4.600618 -2.112470 -0.374862 6 6 0 -5.333524 -0.815206 -0.567562 7 1 0 -2.505594 0.393712 -1.630660 8 1 0 -3.244008 -1.731210 -2.018697 9 1 0 -2.757249 -3.053567 -0.965735 10 1 0 -5.132494 -2.921716 -0.891960 11 1 0 -4.541012 -2.394604 0.680138 12 1 0 -5.613250 -0.601337 -1.602362 13 6 0 -6.079383 1.508740 -0.106594 14 1 0 -6.386737 1.510113 -1.153730 15 1 0 -6.933257 1.797805 0.517483 16 1 0 -5.334745 2.303366 0.022260 17 6 0 -5.058707 0.130075 1.757765 18 1 0 -4.165836 0.751714 1.885522 19 1 0 -5.822461 0.544321 2.424922 20 1 0 -4.797808 -0.874720 2.093205 21 6 0 -1.663520 -1.664144 1.048174 22 1 0 -1.027027 -2.524580 0.815437 23 1 0 -1.056955 -0.938918 1.591140 24 1 0 -2.435868 -2.027350 1.734422 25 6 0 -1.204885 1.230753 -0.087197 26 1 0 -1.842501 2.109397 0.081687 27 1 0 -0.804269 0.952259 0.888759 28 6 0 -0.041640 1.646995 -1.008172 29 1 0 0.632496 0.793885 -1.129189 30 1 0 -0.440896 1.864809 -2.005792 31 6 0 1.798780 2.787631 0.266235 32 1 0 2.257725 3.726636 0.576622 33 6 0 0.698998 2.861032 -0.498687 34 6 0 0.110901 4.189175 -0.889670 35 1 0 -0.929594 4.282804 -0.555861 36 1 0 0.672472 5.023494 -0.463504 37 1 0 0.099892 4.304581 -1.981127 38 6 0 2.503550 1.553608 0.740408 39 1 0 1.923171 0.651591 0.525350 40 7 0 -8.052477 -1.685726 0.242598 41 1 0 -8.287135 -2.299181 -0.538272 42 1 0 -8.019313 -2.238078 1.100315 43 1 0 -8.773260 -0.968397 0.332764 44 1 0 -7.089789 -1.221673 0.064755 45 1 0 2.602015 1.605078 1.831850 46 6 0 3.902730 1.408207 0.111728 47 1 0 3.797202 1.367330 -0.976393 48 1 0 4.482881 2.312191 0.337669 49 6 0 4.666915 0.199566 0.594361 50 6 0 5.083791 0.225524 2.037294 51 1 0 4.220979 0.137307 2.704332 52 1 0 5.787232 -0.565352 2.296614 53 1 0 5.562501 1.182541 2.270992 54 6 0 4.929726 -0.800320 -0.260338 55 1 0 4.607047 -0.693173 -1.294408 56 6 0 5.655427 -2.062312 0.040194 57 1 0 5.122840 -2.930051 -0.349605 58 1 0 5.840169 -2.215253 1.100194 59 17 0 7.279539 -2.103910 -0.770905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669754 0.0687987 0.0615269 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.2752219929 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000065 -0.000012 -0.000129 Rot= 1.000000 -0.000010 0.000010 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95973925 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11117228D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636897 0.001062302 0.000219889 2 6 0.000150091 0.003129741 -0.000665423 3 6 -0.000113092 -0.002290637 0.000698572 4 6 -0.000670510 0.000218341 -0.000585497 5 6 -0.000044916 0.000240284 -0.000506856 6 6 0.000316005 -0.001299855 -0.000668466 7 1 -0.000007779 -0.000017187 -0.000223480 8 1 0.000270145 -0.000078685 0.000898478 9 1 0.000339575 -0.000100016 -0.000012577 10 1 -0.000002522 -0.000071148 0.000002686 11 1 0.000133435 -0.000019986 0.000427217 12 1 -0.000062383 0.000353766 0.000261789 13 6 0.000012045 0.000678437 0.000675244 14 1 -0.000048720 -0.000140548 -0.000403704 15 1 0.000206716 0.000062046 -0.000004305 16 1 -0.000509603 -0.000803042 -0.000048860 17 6 0.000371728 -0.000441693 0.000127528 18 1 -0.000288467 0.000033362 0.000085220 19 1 0.000187917 -0.000244117 -0.000219130 20 1 -0.000314794 0.000591879 -0.000117956 21 6 0.000433313 0.000984902 -0.000344731 22 1 0.000192952 -0.000159784 0.000058789 23 1 -0.000244584 -0.000539421 -0.000088288 24 1 -0.000466515 -0.000481313 0.000618881 25 6 -0.000617023 -0.000436146 -0.001126395 26 1 -0.000123508 -0.000160519 -0.000012911 27 1 0.000551309 -0.000084595 0.000935538 28 6 0.000987019 -0.000190150 0.000420129 29 1 -0.000336197 0.000371351 0.000035672 30 1 -0.000215050 0.000130342 -0.000418637 31 6 -0.000535766 0.000220321 -0.000205883 32 1 -0.000051697 -0.000035931 -0.000030272 33 6 0.000372061 0.000020415 0.000350364 34 6 0.000081950 -0.000129097 -0.000995521 35 1 -0.000122408 -0.000028407 0.000051124 36 1 -0.000154188 -0.000289303 -0.000248318 37 1 0.000261209 0.000248394 0.000927859 38 6 0.000370615 -0.000150995 0.000079816 39 1 -0.000097014 -0.000117140 -0.000059959 40 7 -0.001072907 -0.000312007 0.000443841 41 1 0.000002659 0.000180092 0.000038600 42 1 0.000070002 0.000428946 -0.000376694 43 1 0.000467955 -0.000558885 -0.000057270 44 1 0.000472060 0.000205703 0.000052744 45 1 0.000042364 0.000006011 -0.000007280 46 6 0.000461757 -0.000629599 0.000204305 47 1 -0.000100892 0.000135540 -0.000050111 48 1 0.000186793 0.000332706 -0.000026186 49 6 -0.001375660 0.001838863 0.000735934 50 6 0.001003867 0.000509402 -0.000351360 51 1 -0.000696558 -0.000308387 0.000454456 52 1 -0.000028698 -0.000064939 0.000077682 53 1 0.000094952 -0.000181246 -0.000070622 54 6 0.001149058 -0.001866524 -0.000972271 55 1 0.000119551 -0.000036465 0.000302335 56 6 -0.000395477 0.000457070 -0.000766595 57 1 -0.000159668 -0.000227596 -0.000214187 58 1 0.000167897 0.000116007 0.000655357 59 17 0.000016492 -0.000060860 0.000039693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129741 RMS 0.000556242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13648 NET REACTION COORDINATE UP TO THIS POINT = 13.06805 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.494611 0.193998 0.322660 2 6 0 -2.039670 0.139187 -0.679726 3 6 0 -2.258714 -1.102668 -0.211412 4 6 0 -3.168691 -2.038450 -0.968710 5 6 0 -4.599927 -2.112881 -0.375325 6 6 0 -5.334006 -0.816121 -0.567972 7 1 0 -2.507430 0.395687 -1.632216 8 1 0 -3.240022 -1.727913 -2.014471 9 1 0 -2.753355 -3.053338 -0.967052 10 1 0 -5.132064 -2.921944 -0.892067 11 1 0 -4.539916 -2.393979 0.681084 12 1 0 -5.615827 -0.597855 -1.600523 13 6 0 -6.081908 1.508789 -0.105626 14 1 0 -6.383571 1.509562 -1.155856 15 1 0 -6.937796 1.796500 0.515144 16 1 0 -5.338737 2.301700 0.028053 17 6 0 -5.059115 0.130074 1.757186 18 1 0 -4.175544 0.763982 1.888313 19 1 0 -5.827292 0.533673 2.424804 20 1 0 -4.788588 -0.870973 2.090108 21 6 0 -1.662696 -1.664590 1.048487 22 1 0 -1.006274 -2.511090 0.812551 23 1 0 -1.075138 -0.937737 1.605540 24 1 0 -2.434330 -2.054385 1.725276 25 6 0 -1.205490 1.230971 -0.088723 26 1 0 -1.842952 2.109573 0.080861 27 1 0 -0.801237 0.954302 0.889977 28 6 0 -0.040321 1.647988 -1.008797 29 1 0 0.630997 0.794920 -1.130076 30 1 0 -0.440715 1.865867 -2.007477 31 6 0 1.798228 2.787440 0.266713 32 1 0 2.256239 3.726485 0.578435 33 6 0 0.699925 2.861091 -0.498727 34 6 0 0.111563 4.188206 -0.890642 35 1 0 -0.936143 4.271588 -0.572992 36 1 0 0.661432 5.022535 -0.449505 37 1 0 0.120538 4.314951 -1.979275 38 6 0 2.504977 1.553109 0.740860 39 1 0 1.924775 0.650553 0.525421 40 7 0 -8.054557 -1.686092 0.243203 41 1 0 -8.287629 -2.302432 -0.535888 42 1 0 -8.023909 -2.234362 1.102785 43 1 0 -8.772772 -0.968462 0.329398 44 1 0 -7.088279 -1.222347 0.067089 45 1 0 2.603770 1.605185 1.832567 46 6 0 3.904242 1.408214 0.111526 47 1 0 3.795439 1.368176 -0.976553 48 1 0 4.485040 2.313499 0.335325 49 6 0 4.665034 0.200635 0.594627 50 6 0 5.084631 0.226201 2.037471 51 1 0 4.220737 0.131241 2.706623 52 1 0 5.789576 -0.563816 2.294796 53 1 0 5.562000 1.183013 2.271314 54 6 0 4.932683 -0.801574 -0.260766 55 1 0 4.614123 -0.694150 -1.294930 56 6 0 5.655189 -2.062872 0.039762 57 1 0 5.122535 -2.931455 -0.349534 58 1 0 5.841533 -2.212698 1.102118 59 17 0 7.279829 -2.104231 -0.770810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669145 0.0687787 0.0615103 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.0138940849 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000060 -0.000002 0.000052 Rot= 1.000000 -0.000020 0.000004 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95976808 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10789235D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365117 -0.001143237 -0.000353292 2 6 -0.000321279 -0.002848887 0.000751439 3 6 0.000019852 0.002707418 -0.000782023 4 6 0.000533731 -0.000379965 0.000810678 5 6 -0.000175074 0.000270944 0.000142326 6 6 -0.000206365 0.000593005 0.000896213 7 1 0.000007251 -0.000007595 0.000134524 8 1 -0.000184773 0.000124596 -0.000934884 9 1 -0.000241606 0.000323964 0.000003523 10 1 -0.000000975 -0.000202776 0.000030155 11 1 -0.000004841 0.000075992 -0.000322754 12 1 0.000003667 -0.000118982 -0.000365827 13 6 -0.000479295 -0.000176470 -0.000707817 14 1 0.000007182 0.000129123 0.000548501 15 1 -0.000194748 0.000104594 0.000126788 16 1 0.000153118 0.000058916 -0.000072509 17 6 -0.000174032 0.000836792 -0.000148862 18 1 -0.000065545 -0.000169531 -0.000037239 19 1 -0.000226656 -0.000076017 0.000144860 20 1 0.000147097 -0.000452327 0.000097078 21 6 -0.000557835 -0.001727122 -0.000073068 22 1 -0.000398628 0.000462592 0.000137817 23 1 0.000406062 0.000768964 0.000476334 24 1 0.000624772 0.000295061 -0.000530691 25 6 0.000864514 0.000558503 0.001105020 26 1 0.000060535 0.000094961 0.000020902 27 1 -0.000544183 0.000072816 -0.000955913 28 6 -0.000750163 0.000128440 -0.000489145 29 1 0.000456594 -0.000438814 -0.000043157 30 1 0.000201804 0.000075059 0.000312103 31 6 0.000679660 -0.000144932 0.000572603 32 1 -0.000030946 -0.000042618 -0.000022430 33 6 -0.000233868 -0.000154181 -0.000197163 34 6 -0.000468304 0.000346704 0.000296290 35 1 0.000685444 0.000179217 -0.000309043 36 1 -0.000266053 -0.000272676 0.000026942 37 1 -0.000028623 -0.000073660 -0.000121703 38 6 -0.000120735 0.000366731 0.000089252 39 1 0.000087684 0.000088026 0.000042212 40 7 0.001206046 -0.000573496 -0.000032704 41 1 0.000033581 0.000272911 0.000061461 42 1 0.000037975 0.000012617 0.000079720 43 1 -0.000735241 0.000543646 -0.000037726 44 1 -0.000504924 -0.000256470 -0.000049601 45 1 -0.000015747 -0.000060057 -0.000236516 46 6 -0.000333170 0.000543544 -0.000276308 47 1 0.000142660 -0.000063052 0.000053059 48 1 -0.000142187 -0.000225167 0.000041326 49 6 0.001026078 -0.001500649 -0.000795960 50 6 -0.000965258 -0.000353231 0.000269126 51 1 0.000712144 0.000216593 -0.000449077 52 1 0.000110738 -0.000118379 -0.000030639 53 1 0.000026984 0.000228702 0.000145239 54 6 -0.000398331 0.001375457 0.001012784 55 1 -0.000295444 0.000190777 -0.000397115 56 6 0.000548275 -0.000279534 0.001133733 57 1 0.000015051 0.000064766 0.000028055 58 1 -0.000193775 -0.000063076 -0.000762239 59 17 0.000094991 -0.000188531 -0.000054656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848887 RMS 0.000543493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13678 NET REACTION COORDINATE UP TO THIS POINT = 13.20483 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.494817 0.192435 0.322286 2 6 0 -2.037653 0.136641 -0.679052 3 6 0 -2.260783 -1.099903 -0.211113 4 6 0 -3.168804 -2.036912 -0.968853 5 6 0 -4.600696 -2.111751 -0.375757 6 6 0 -5.333945 -0.815844 -0.567755 7 1 0 -2.505682 0.394534 -1.630989 8 1 0 -3.241294 -1.728600 -2.017617 9 1 0 -2.754116 -3.051102 -0.966084 10 1 0 -5.132993 -2.922858 -0.891723 11 1 0 -4.539489 -2.393982 0.680014 12 1 0 -5.615637 -0.599182 -1.601704 13 6 0 -6.083751 1.507693 -0.106028 14 1 0 -6.389145 1.509950 -1.153663 15 1 0 -6.938311 1.794539 0.516051 16 1 0 -5.340883 2.299332 0.023540 17 6 0 -5.060795 0.131237 1.757237 18 1 0 -4.189884 0.781653 1.892457 19 1 0 -5.839053 0.517054 2.425871 20 1 0 -4.769795 -0.867291 2.087137 21 6 0 -1.663939 -1.665098 1.048510 22 1 0 -0.994974 -2.499230 0.809321 23 1 0 -1.090271 -0.928907 1.615431 24 1 0 -2.434020 -2.069905 1.716705 25 6 0 -1.203590 1.231101 -0.087763 26 1 0 -1.841157 2.109778 0.081885 27 1 0 -0.802663 0.951885 0.888141 28 6 0 -0.039799 1.647483 -1.009067 29 1 0 0.633988 0.794226 -1.131474 30 1 0 -0.439681 1.868017 -2.006489 31 6 0 1.799036 2.788149 0.268117 32 1 0 2.255972 3.727088 0.580789 33 6 0 0.700226 2.861023 -0.498042 34 6 0 0.111623 4.188345 -0.891643 35 1 0 -0.941603 4.265977 -0.596519 36 1 0 0.647529 5.021826 -0.432365 37 1 0 0.143523 4.322093 -1.979700 38 6 0 2.504950 1.553999 0.740170 39 1 0 1.924500 0.652102 0.524089 40 7 0 -8.053188 -1.686994 0.244158 41 1 0 -8.283379 -2.302361 -0.534824 42 1 0 -8.022070 -2.234624 1.104131 43 1 0 -8.776305 -0.970677 0.328295 44 1 0 -7.090626 -1.222130 0.067293 45 1 0 2.603934 1.603066 1.831112 46 6 0 3.904054 1.408923 0.111021 47 1 0 3.798426 1.368965 -0.976974 48 1 0 4.484237 2.313299 0.336895 49 6 0 4.667131 0.200251 0.593872 50 6 0 5.085134 0.225275 2.036798 51 1 0 4.222617 0.130437 2.704501 52 1 0 5.792035 -0.563668 2.293800 53 1 0 5.560183 1.183381 2.272613 54 6 0 4.931645 -0.800650 -0.260591 55 1 0 4.606561 -0.693588 -1.294825 56 6 0 5.655809 -2.062520 0.040424 57 1 0 5.123550 -2.930570 -0.350481 58 1 0 5.839758 -2.215246 1.100343 59 17 0 7.279823 -2.104980 -0.770751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669340 0.0687724 0.0615053 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1858.0816974600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000079 0.000015 -0.000072 Rot= 1.000000 -0.000014 0.000005 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95978299 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10887902D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247064 0.000716419 0.000187304 2 6 0.000105542 0.002544225 -0.000680733 3 6 0.000084803 -0.002042576 0.001028962 4 6 -0.000420169 0.000187141 -0.000669146 5 6 0.000115214 -0.000888771 -0.000140387 6 6 -0.000272031 -0.000297005 -0.000762887 7 1 0.000063860 -0.000014734 -0.000018059 8 1 0.000059108 -0.000082747 0.000520929 9 1 0.000085773 -0.000155673 0.000053713 10 1 0.000359448 0.000448528 0.000220054 11 1 -0.000056755 0.000153083 -0.000081168 12 1 0.000079644 -0.000023664 0.000293378 13 6 -0.000656100 -0.001129309 -0.000093263 14 1 -0.000146811 -0.000224912 -0.000457679 15 1 -0.000312476 0.000318405 0.000465010 16 1 0.000769495 0.000840723 0.000261317 17 6 -0.000102257 -0.000359675 0.000639518 18 1 -0.000173451 -0.000131430 0.000016402 19 1 0.000405609 -0.000317228 -0.000317648 20 1 -0.000355146 0.000797502 -0.000293217 21 6 0.000150534 0.001359492 0.000622552 22 1 0.000139350 0.000033231 0.000106358 23 1 -0.000742007 -0.001353158 -0.000699681 24 1 0.000334900 0.000108683 -0.000165562 25 6 -0.000482074 -0.000243220 -0.000955709 26 1 0.000039620 -0.000101330 -0.000033557 27 1 0.000530677 -0.000059510 0.000757480 28 6 0.000644831 -0.000219869 0.000139508 29 1 -0.000400727 0.000392884 0.000020574 30 1 -0.000084584 -0.000070305 -0.000121355 31 6 -0.000551411 0.000110954 -0.000173797 32 1 0.000022153 0.000108671 0.000010468 33 6 0.000072991 0.000059333 0.000284749 34 6 0.000562306 0.000070317 -0.000237133 35 1 -0.000126443 -0.000044650 -0.000004108 36 1 -0.000076064 -0.000176282 -0.000161082 37 1 -0.000067272 0.000018452 0.000290212 38 6 0.000245726 -0.000339456 -0.000197617 39 1 -0.000040757 -0.000057683 -0.000073926 40 7 -0.001078279 0.001071460 0.000696875 41 1 -0.000239267 -0.000661082 -0.000686133 42 1 0.000067919 -0.000009027 0.000035039 43 1 0.000798630 -0.000725078 -0.000037859 44 1 0.000399978 0.000262720 0.000073923 45 1 0.000068539 0.000097066 0.000340438 46 6 0.000330438 -0.000313693 0.000285738 47 1 -0.000103639 0.000035428 -0.000153435 48 1 0.000120367 0.000122109 0.000006300 49 6 -0.000544365 0.000888113 0.000344420 50 6 0.000586286 0.000196948 -0.000131217 51 1 -0.000332586 -0.000145768 0.000215436 52 1 -0.000115806 0.000083498 -0.000003185 53 1 0.000061952 -0.000083666 -0.000033251 54 6 0.000062328 -0.000666633 -0.001089936 55 1 0.000446304 -0.000152355 0.000777025 56 6 -0.000377994 0.000031921 -0.001080689 57 1 -0.000109495 0.000061187 -0.000000238 58 1 0.000236685 0.000034000 0.000796904 59 17 0.000164021 -0.000062002 0.000063074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544225 RMS 0.000492057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13585 NET REACTION COORDINATE UP TO THIS POINT = 13.34068 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.496725 0.192552 0.322321 2 6 0 -2.039158 0.140809 -0.679137 3 6 0 -2.259810 -1.099594 -0.210154 4 6 0 -3.168144 -2.037171 -0.968385 5 6 0 -4.599651 -2.113114 -0.375906 6 6 0 -5.335583 -0.816673 -0.568083 7 1 0 -2.506038 0.397401 -1.631663 8 1 0 -3.240001 -1.728910 -2.016249 9 1 0 -2.752692 -3.051305 -0.964233 10 1 0 -5.130372 -2.921807 -0.893201 11 1 0 -4.540969 -2.394185 0.679796 12 1 0 -5.614374 -0.600106 -1.601673 13 6 0 -6.088307 1.506568 -0.105695 14 1 0 -6.392261 1.507177 -1.154683 15 1 0 -6.945873 1.791559 0.516088 16 1 0 -5.346493 2.304395 0.028687 17 6 0 -5.063650 0.130987 1.757597 18 1 0 -4.202726 0.794331 1.895224 19 1 0 -5.847329 0.500643 2.427528 20 1 0 -4.759142 -0.863206 2.081393 21 6 0 -1.664479 -1.663875 1.048720 22 1 0 -0.975612 -2.483893 0.808269 23 1 0 -1.111001 -0.928445 1.629937 24 1 0 -2.433672 -2.091642 1.703308 25 6 0 -1.203554 1.233046 -0.089304 26 1 0 -1.839720 2.112588 0.077959 27 1 0 -0.800749 0.956380 0.889057 28 6 0 -0.038663 1.646866 -1.009301 29 1 0 0.632725 0.793119 -1.129334 30 1 0 -0.436508 1.865938 -2.007787 31 6 0 1.798638 2.788041 0.269351 32 1 0 2.254958 3.727684 0.582294 33 6 0 0.700485 2.860679 -0.497213 34 6 0 0.113420 4.187598 -0.893101 35 1 0 -0.944827 4.259169 -0.612501 36 1 0 0.640810 5.020307 -0.423759 37 1 0 0.157737 4.325525 -1.980715 38 6 0 2.506765 1.553563 0.741246 39 1 0 1.926337 0.651217 0.525624 40 7 0 -8.053431 -1.686517 0.244337 41 1 0 -8.284469 -2.307508 -0.532679 42 1 0 -8.022320 -2.231830 1.105727 43 1 0 -8.774396 -0.971053 0.327094 44 1 0 -7.087977 -1.221868 0.067603 45 1 0 2.607253 1.604019 1.832921 46 6 0 3.905740 1.408990 0.111218 47 1 0 3.798074 1.369355 -0.977060 48 1 0 4.486448 2.313643 0.336125 49 6 0 4.666984 0.200494 0.593853 50 6 0 5.086269 0.225419 2.036744 51 1 0 4.224146 0.127312 2.705793 52 1 0 5.794132 -0.562624 2.292369 53 1 0 5.560462 1.183831 2.272094 54 6 0 4.933129 -0.800909 -0.261379 55 1 0 4.614474 -0.691963 -1.294283 56 6 0 5.655785 -2.062918 0.039389 57 1 0 5.122092 -2.930701 -0.349430 58 1 0 5.842491 -2.212258 1.101949 59 17 0 7.280196 -2.105593 -0.770901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669075 0.0687478 0.0614863 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.8384716638 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000045 -0.000006 0.000018 Rot= 1.000000 -0.000003 0.000006 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95979117 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10959720D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281269 0.000091819 -0.000128716 2 6 -0.000145935 -0.001814118 0.000699276 3 6 -0.000180496 0.001732059 -0.001040629 4 6 0.000233946 0.000291539 0.000203519 5 6 -0.000206320 0.000971023 0.000008509 6 6 0.000581089 -0.000323332 0.000407280 7 1 -0.000120205 -0.000018168 -0.000067038 8 1 0.000017358 -0.000010932 -0.000027260 9 1 0.000031159 -0.000033600 -0.000060188 10 1 -0.000225940 -0.000516492 -0.000159014 11 1 0.000094415 -0.000120903 0.000133702 12 1 -0.000257648 0.000148259 -0.000326848 13 6 0.000132015 0.000954429 0.000360726 14 1 0.000094854 0.000089147 0.000151211 15 1 0.000426057 -0.000087537 -0.000159304 16 1 -0.001025753 -0.001301001 -0.000358612 17 6 0.000090898 0.000506171 -0.000305750 18 1 -0.000266856 -0.000264582 0.000165104 19 1 -0.000040429 0.000088979 -0.000021311 20 1 0.000133751 -0.000389015 0.000149150 21 6 0.000216034 -0.001538059 -0.000136024 22 1 -0.000725843 0.000738996 0.000250046 23 1 0.000296062 0.000596042 0.000244604 24 1 0.000338798 0.000053085 -0.000073372 25 6 0.000134978 -0.000089863 0.000650783 26 1 -0.000084686 0.000224693 0.000140667 27 1 -0.000270382 0.000029730 -0.000483716 28 6 0.000274281 0.000402523 0.000046194 29 1 0.000303898 -0.000176585 -0.000041199 30 1 -0.000105690 0.000066788 -0.000160852 31 6 0.000239439 -0.000129665 0.000264446 32 1 -0.000066766 -0.000157129 -0.000021357 33 6 0.000116192 -0.000281471 -0.000172861 34 6 -0.000222955 -0.000156496 -0.000601479 35 1 0.000302394 0.000131885 0.000060876 36 1 -0.000050825 0.000097556 -0.000096696 37 1 0.000059070 -0.000035410 0.000585061 38 6 -0.000093788 0.000304116 0.000205268 39 1 0.000092781 0.000078347 0.000032167 40 7 0.000693544 -0.001178069 -0.000438428 41 1 0.000210997 0.000725360 0.000487199 42 1 0.000039599 0.000032686 0.000166826 43 1 -0.000586550 0.000517740 -0.000062458 44 1 -0.000415937 -0.000165579 -0.000129214 45 1 -0.000079410 -0.000026012 -0.000255165 46 6 -0.000168067 0.000165811 -0.000230004 47 1 0.000039386 -0.000015168 0.000111372 48 1 -0.000016862 -0.000049088 0.000036851 49 6 0.000403092 -0.000402292 -0.000174113 50 6 -0.000194469 -0.000039604 -0.000045200 51 1 0.000074278 0.000072472 -0.000060970 52 1 0.000090555 -0.000066453 0.000015859 53 1 0.000008841 0.000019997 0.000058523 54 6 0.000314810 0.000422667 0.001162889 55 1 -0.000436962 0.000062758 -0.001083081 56 6 0.000390987 0.000143224 0.001164881 57 1 -0.000019534 -0.000144680 -0.000018667 58 1 -0.000293410 -0.000055527 -0.000904120 59 17 0.000107431 -0.000173071 -0.000119345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814118 RMS 0.000425148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13419 NET REACTION COORDINATE UP TO THIS POINT = 13.47487 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.499805 0.192288 0.321734 2 6 0 -2.038386 0.139937 -0.677842 3 6 0 -2.261605 -1.097488 -0.210020 4 6 0 -3.168104 -2.034555 -0.968871 5 6 0 -4.599991 -2.111287 -0.376309 6 6 0 -5.335675 -0.816055 -0.568982 7 1 0 -2.506958 0.397635 -1.630056 8 1 0 -3.238540 -1.725077 -2.015824 9 1 0 -2.751185 -3.048369 -0.966331 10 1 0 -5.130737 -2.923792 -0.892127 11 1 0 -4.538831 -2.393183 0.679495 12 1 0 -5.619410 -0.599013 -1.602536 13 6 0 -6.092239 1.505416 -0.105334 14 1 0 -6.402661 1.505507 -1.151938 15 1 0 -6.943641 1.791067 0.520137 16 1 0 -5.350501 2.297362 0.017795 17 6 0 -5.065951 0.130968 1.756524 18 1 0 -4.219525 0.810611 1.900861 19 1 0 -5.857877 0.483465 2.427051 20 1 0 -4.742315 -0.859207 2.077335 21 6 0 -1.663529 -1.664241 1.048651 22 1 0 -0.961637 -2.468864 0.804516 23 1 0 -1.124916 -0.921904 1.639073 24 1 0 -2.428512 -2.111549 1.695918 25 6 0 -1.202717 1.232743 -0.088240 26 1 0 -1.838741 2.112462 0.080574 27 1 0 -0.799499 0.954925 0.888928 28 6 0 -0.036954 1.648289 -1.009682 29 1 0 0.635018 0.794537 -1.130578 30 1 0 -0.436795 1.867612 -2.008444 31 6 0 1.798890 2.787244 0.270324 32 1 0 2.254467 3.726441 0.584413 33 6 0 0.702575 2.860187 -0.497954 34 6 0 0.116831 4.186808 -0.894563 35 1 0 -0.942859 4.255507 -0.622478 36 1 0 0.638478 5.019393 -0.418184 37 1 0 0.171972 4.330211 -1.979864 38 6 0 2.506714 1.553550 0.741799 39 1 0 1.926623 0.651313 0.526034 40 7 0 -8.056150 -1.689417 0.246424 41 1 0 -8.285853 -2.308046 -0.530315 42 1 0 -8.024814 -2.232841 1.109842 43 1 0 -8.778493 -0.973022 0.326583 44 1 0 -7.093709 -1.223865 0.067598 45 1 0 2.607704 1.603487 1.833167 46 6 0 3.905842 1.409899 0.111012 47 1 0 3.798510 1.370880 -0.976950 48 1 0 4.486529 2.314239 0.336767 49 6 0 4.668793 0.201251 0.593174 50 6 0 5.086957 0.225501 2.036112 51 1 0 4.224492 0.124606 2.704299 52 1 0 5.796909 -0.561502 2.290576 53 1 0 5.558768 1.184406 2.273954 54 6 0 4.933969 -0.800427 -0.261109 55 1 0 4.610987 -0.695751 -1.297385 56 6 0 5.656805 -2.062806 0.040723 57 1 0 5.123369 -2.930829 -0.349313 58 1 0 5.840906 -2.216116 1.100261 59 17 0 7.280738 -2.106169 -0.771040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669622 0.0687176 0.0614637 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.7538585375 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000085 -0.000042 -0.000025 Rot= 1.000000 -0.000017 0.000000 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95979001 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10908828D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325321 -0.000526819 -0.000219562 2 6 -0.000170851 0.001364324 -0.000767254 3 6 0.000338504 -0.001090631 0.001047167 4 6 -0.000064555 -0.000268256 0.000189115 5 6 -0.000061684 -0.000681214 -0.000470090 6 6 -0.000528982 0.000153195 -0.000244174 7 1 0.000172944 -0.000047749 0.000238718 8 1 -0.000179900 0.000066600 -0.000429061 9 1 -0.000118208 0.000072027 0.000039789 10 1 0.000357059 0.000610318 0.000280054 11 1 -0.000078832 0.000177883 -0.000077984 12 1 0.000232960 -0.000211480 0.000382496 13 6 -0.001079884 -0.001601684 -0.000967057 14 1 -0.000162234 -0.000246676 -0.000204694 15 1 -0.000710316 0.000581590 0.000734326 16 1 0.001304103 0.001456932 0.000466340 17 6 -0.000246583 0.000157958 0.000415741 18 1 0.000019486 -0.000127874 0.000011732 19 1 0.000150270 -0.000132392 -0.000092203 20 1 -0.000190575 0.000220093 -0.000172231 21 6 -0.000570637 0.000673131 0.000400224 22 1 0.000303724 -0.000274032 -0.000049712 23 1 -0.000367950 -0.000581121 -0.000389787 24 1 0.000494856 0.000402257 -0.000319880 25 6 0.000543448 0.000150440 -0.000027913 26 1 0.000009469 0.000033530 0.000029177 27 1 -0.000023023 0.000018074 -0.000152204 28 6 -0.000621105 -0.000662323 -0.000364137 29 1 -0.000009508 -0.000054309 -0.000061499 30 1 0.000179142 -0.000069268 0.000428086 31 6 0.000471062 0.000033224 0.000391230 32 1 0.000036481 0.000074810 0.000007090 33 6 -0.000170834 0.000134248 -0.000093519 34 6 0.000360323 0.000417738 0.000000103 35 1 -0.000276584 0.000185623 0.000072496 36 1 -0.000060337 -0.000022207 -0.000011771 37 1 -0.000106588 -0.000148741 -0.000157522 38 6 0.000326348 -0.000029710 0.000132727 39 1 0.000039758 -0.000080292 -0.000001782 40 7 -0.000296696 0.000650839 0.000872701 41 1 -0.000181628 -0.000663838 -0.000502432 42 1 0.000031750 0.000237349 -0.000516434 43 1 0.000234094 -0.000304533 0.000070784 44 1 0.000261513 0.000026331 0.000145852 45 1 -0.000056819 -0.000018494 -0.000082696 46 6 0.000067654 -0.000198526 0.000199669 47 1 -0.000019341 -0.000037369 -0.000099799 48 1 -0.000040042 0.000035926 0.000017047 49 6 -0.000284594 0.000313041 -0.000142626 50 6 0.000155364 -0.000164727 0.000104678 51 1 0.000077065 0.000001735 -0.000071050 52 1 -0.000088650 0.000080816 0.000037155 53 1 0.000036068 0.000068207 0.000005812 54 6 -0.000286207 -0.000318361 -0.001436316 55 1 0.000486455 0.000070838 0.001539951 56 6 -0.000341258 -0.000078677 -0.001178757 57 1 -0.000000065 0.000203553 -0.000056630 58 1 0.000289500 0.000101511 0.001003187 59 17 0.000089750 -0.000132834 0.000097330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601684 RMS 0.000436208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13360 NET REACTION COORDINATE UP TO THIS POINT = 13.60848 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.499577 0.190885 0.321820 2 6 0 -2.038685 0.142747 -0.678320 3 6 0 -2.260967 -1.096763 -0.209782 4 6 0 -3.167897 -2.034181 -0.968983 5 6 0 -4.600173 -2.111711 -0.377521 6 6 0 -5.336390 -0.817364 -0.568419 7 1 0 -2.506277 0.400239 -1.630304 8 1 0 -3.240648 -1.725805 -2.017695 9 1 0 -2.751718 -3.047781 -0.965706 10 1 0 -5.129756 -2.921036 -0.894729 11 1 0 -4.541155 -2.393367 0.678268 12 1 0 -5.618021 -0.600790 -1.601170 13 6 0 -6.096331 1.503225 -0.106752 14 1 0 -6.410755 1.498678 -1.152628 15 1 0 -6.946507 1.792694 0.522219 16 1 0 -5.352823 2.300769 0.015636 17 6 0 -5.068788 0.131649 1.758060 18 1 0 -4.238725 0.831360 1.910220 19 1 0 -5.872864 0.460729 2.427970 20 1 0 -4.722753 -0.853950 2.072027 21 6 0 -1.665045 -1.662463 1.048488 22 1 0 -0.947171 -2.455810 0.805350 23 1 0 -1.143104 -0.916484 1.648835 24 1 0 -2.428413 -2.123393 1.685668 25 6 0 -1.201208 1.233338 -0.088548 26 1 0 -1.837077 2.113593 0.080870 27 1 0 -0.800147 0.953945 0.887589 28 6 0 -0.036337 1.645572 -1.009395 29 1 0 0.636527 0.791888 -1.129923 30 1 0 -0.433800 1.866009 -2.006924 31 6 0 1.800994 2.788770 0.272117 32 1 0 2.256089 3.728261 0.586246 33 6 0 0.703242 2.860180 -0.497246 34 6 0 0.116416 4.188165 -0.896007 35 1 0 -0.943868 4.256091 -0.627174 36 1 0 0.636231 5.020602 -0.419106 37 1 0 0.173358 4.329270 -1.981797 38 6 0 2.508838 1.554568 0.742576 39 1 0 1.929175 0.651969 0.525623 40 7 0 -8.055165 -1.689081 0.246948 41 1 0 -8.286548 -2.308524 -0.530382 42 1 0 -8.021215 -2.237092 1.105254 43 1 0 -8.778911 -0.976224 0.333400 44 1 0 -7.091416 -1.224000 0.069261 45 1 0 2.607917 1.602467 1.833373 46 6 0 3.906792 1.409524 0.111542 47 1 0 3.798492 1.370606 -0.976614 48 1 0 4.487783 2.314191 0.336665 49 6 0 4.668498 0.200863 0.593205 50 6 0 5.088276 0.225473 2.036246 51 1 0 4.226315 0.122882 2.704850 52 1 0 5.798987 -0.560378 2.290882 53 1 0 5.558867 1.185368 2.273665 54 6 0 4.934039 -0.800316 -0.262181 55 1 0 4.614653 -0.689533 -1.293569 56 6 0 5.656362 -2.062694 0.038613 57 1 0 5.122222 -2.929771 -0.350667 58 1 0 5.842591 -2.211322 1.101812 59 17 0 7.280789 -2.107465 -0.770817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3668757 0.0687014 0.0614506 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.5652142503 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000057 0.000086 0.000023 Rot= 1.000000 -0.000005 0.000003 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95977900 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11063489D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485689 0.000890008 0.000272830 2 6 -0.000317579 -0.001172682 0.000290157 3 6 -0.000206867 0.001032345 -0.000779396 4 6 -0.000202712 0.000335390 -0.000566104 5 6 0.000557676 0.000273408 0.000447070 6 6 0.000073014 -0.000027738 -0.000002091 7 1 -0.000060560 -0.000019408 -0.000077964 8 1 0.000173418 -0.000089472 0.000525912 9 1 0.000084562 -0.000186876 -0.000014901 10 1 -0.000235091 -0.000548960 -0.000240170 11 1 0.000052753 -0.000116547 0.000008997 12 1 -0.000216777 0.000109231 -0.000422613 13 6 0.000424634 0.000562387 0.000331167 14 1 0.000080517 0.000085475 0.000132666 15 1 0.000155985 -0.000152690 -0.000011222 16 1 -0.000820167 -0.001063538 -0.000362620 17 6 0.000027415 0.000047023 0.000461378 18 1 -0.000636470 -0.000661870 -0.000074654 19 1 0.000754811 -0.000309415 -0.000438559 20 1 -0.000378201 0.000782818 -0.000106008 21 6 0.000956238 0.000038063 0.000316449 22 1 -0.000588198 0.000489475 0.000250454 23 1 -0.000158852 -0.000430493 -0.000383894 24 1 0.000000950 -0.000166696 0.000149871 25 6 -0.000606748 0.000280813 -0.000246029 26 1 0.000307384 -0.000038747 -0.000053443 27 1 0.000387039 -0.000125833 0.000589228 28 6 0.001102816 0.000651320 0.000624610 29 1 -0.000218258 0.000189326 0.000053352 30 1 -0.000300254 0.000019937 -0.000575642 31 6 -0.001219475 -0.000120811 -0.000848036 32 1 -0.000028365 0.000027997 -0.000041005 33 6 0.000669000 0.000270129 0.000399458 34 6 0.000610282 -0.001199613 -0.000215690 35 1 -0.000403593 0.000147185 0.000228409 36 1 0.000193486 0.000325170 0.000122258 37 1 0.000002620 -0.000047643 0.000050420 38 6 -0.000283565 -0.000383962 -0.000243244 39 1 -0.000051549 0.000163523 0.000012701 40 7 0.000109305 -0.000691712 -0.000756903 41 1 0.000093997 0.000446915 -0.000025100 42 1 0.000113869 -0.000373750 0.001041283 43 1 -0.000156732 0.000397814 -0.000094449 44 1 -0.000163113 0.000177265 -0.000131260 45 1 0.000183251 0.000076743 0.000438717 46 6 0.000240352 0.000415600 -0.000072308 47 1 0.000003957 -0.000021113 0.000063209 48 1 -0.000007156 -0.000160528 -0.000032214 49 6 0.000441665 -0.000181444 0.000203900 50 6 -0.000243513 0.000009862 -0.000063149 51 1 0.000086813 0.000086388 -0.000024652 52 1 0.000085362 -0.000055783 -0.000019241 53 1 -0.000058460 -0.000094286 -0.000035272 54 6 0.000577909 0.000371631 0.001699043 55 1 -0.000572627 -0.000079312 -0.001806009 56 6 0.000338902 0.000299117 0.001393556 57 1 -0.000088207 -0.000270189 0.000049245 58 1 -0.000380184 -0.000102672 -0.001217793 59 17 0.000198980 -0.000108576 -0.000174706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806009 RMS 0.000460603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13265 NET REACTION COORDINATE UP TO THIS POINT = 13.74113 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.503069 0.191613 0.321157 2 6 0 -2.038697 0.142744 -0.677681 3 6 0 -2.262047 -1.095292 -0.209511 4 6 0 -3.167552 -2.033165 -0.969804 5 6 0 -4.598772 -2.111584 -0.377353 6 6 0 -5.337809 -0.816538 -0.569805 7 1 0 -2.505333 0.400545 -1.629937 8 1 0 -3.237831 -1.723420 -2.016451 9 1 0 -2.750553 -3.046882 -0.967383 10 1 0 -5.128055 -2.923570 -0.894105 11 1 0 -4.539007 -2.393819 0.678104 12 1 0 -5.620156 -0.601738 -1.603535 13 6 0 -6.100633 1.502494 -0.105859 14 1 0 -6.427749 1.495722 -1.147280 15 1 0 -6.943770 1.792585 0.530866 16 1 0 -5.356201 2.296838 0.001129 17 6 0 -5.072739 0.131014 1.756934 18 1 0 -4.255713 0.844237 1.913061 19 1 0 -5.880340 0.442027 2.429074 20 1 0 -4.711351 -0.848707 2.066168 21 6 0 -1.663907 -1.661177 1.048760 22 1 0 -0.934196 -2.442281 0.803667 23 1 0 -1.153649 -0.914731 1.655077 24 1 0 -2.422850 -2.140053 1.680874 25 6 0 -1.201567 1.235824 -0.088102 26 1 0 -1.834129 2.117211 0.077941 27 1 0 -0.796705 0.959562 0.890518 28 6 0 -0.035078 1.647752 -1.008618 29 1 0 0.635178 0.793226 -1.126172 30 1 0 -0.433165 1.864162 -2.008891 31 6 0 1.799081 2.786104 0.270679 32 1 0 2.255097 3.725879 0.583787 33 6 0 0.704361 2.860452 -0.497123 34 6 0 0.120844 4.186500 -0.896615 35 1 0 -0.938841 4.257245 -0.625518 36 1 0 0.642996 5.020169 -0.423504 37 1 0 0.173561 4.324081 -1.983192 38 6 0 2.508391 1.552660 0.743715 39 1 0 1.928247 0.650268 0.529954 40 7 0 -8.054198 -1.690938 0.248298 41 1 0 -8.288230 -2.308447 -0.528877 42 1 0 -8.017820 -2.238530 1.109210 43 1 0 -8.777451 -0.976689 0.336312 44 1 0 -7.091485 -1.223236 0.067541 45 1 0 2.612204 1.605076 1.835940 46 6 0 3.907376 1.410246 0.111717 47 1 0 3.798871 1.370871 -0.976378 48 1 0 4.488383 2.313917 0.337386 49 6 0 4.670431 0.201521 0.593030 50 6 0 5.089179 0.224822 2.035583 51 1 0 4.228717 0.122686 2.704898 52 1 0 5.801254 -0.560500 2.289451 53 1 0 5.559558 1.184448 2.272772 54 6 0 4.935115 -0.799470 -0.261871 55 1 0 4.611030 -0.694040 -1.297961 56 6 0 5.656442 -2.062067 0.039402 57 1 0 5.122935 -2.929616 -0.352093 58 1 0 5.838685 -2.215677 1.098926 59 17 0 7.281142 -2.107928 -0.770886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669679 0.0686810 0.0614365 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.5492853068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000032 -0.000086 -0.000034 Rot= 1.000000 0.000000 -0.000006 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95977756 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10988062D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037083 -0.000419265 -0.000366906 2 6 0.000234140 0.000953955 0.000283394 3 6 0.000167280 -0.000388169 0.000324920 4 6 0.000246758 -0.000021980 0.000579385 5 6 -0.000559508 0.000232155 -0.000525235 6 6 0.000347930 -0.000578716 0.000266110 7 1 -0.000102795 0.000016853 -0.000158254 8 1 -0.000181955 0.000119166 -0.000548466 9 1 0.000023866 0.000074369 0.000041901 10 1 0.000097631 0.000305504 0.000161956 11 1 0.000032553 0.000082022 0.000093004 12 1 -0.000024575 0.000092316 0.000096627 13 6 -0.001138435 -0.000577166 -0.000297019 14 1 -0.000015189 -0.000183649 -0.000311182 15 1 -0.000037941 0.000391301 0.000301117 16 1 0.000505642 0.000503153 0.000305971 17 6 0.000289507 0.000581900 0.000069448 18 1 -0.000293456 -0.000521341 0.000044275 19 1 -0.000066926 0.000118665 -0.000075368 20 1 0.000084790 -0.000183093 0.000016599 21 6 -0.000427744 -0.001192773 0.000033890 22 1 -0.000393252 0.000141032 -0.000013582 23 1 0.000209086 0.000619884 0.000330989 24 1 0.000593732 0.000546367 -0.000530521 25 6 0.000861967 -0.000848620 0.000668196 26 1 -0.000567107 0.000389112 0.000243089 27 1 -0.000650062 0.000089845 -0.000955918 28 6 -0.000732983 -0.000181926 -0.000614970 29 1 0.000466623 -0.000355216 -0.000129674 30 1 0.000239749 0.000068922 0.000521151 31 6 0.002263044 0.000245266 0.001672326 32 1 0.000028519 -0.000167648 0.000031002 33 6 -0.001236874 -0.000649787 -0.001162336 34 6 -0.000123425 0.000268110 -0.000596600 35 1 -0.000362356 0.000193353 0.000269821 36 1 0.000103326 0.000110028 -0.000025417 37 1 0.000110325 0.000051898 0.000114856 38 6 0.000359981 0.000765673 0.000668295 39 1 0.000076710 -0.000240871 0.000016444 40 7 -0.000073793 -0.000029584 0.000957020 41 1 0.000046186 -0.000129884 -0.000260535 42 1 0.000061607 0.000417515 -0.000625954 43 1 0.000152216 -0.000139742 -0.000035421 44 1 -0.000197770 -0.000241702 0.000030493 45 1 -0.000329592 -0.000092243 -0.000864299 46 6 -0.000287279 -0.000549662 -0.000026408 47 1 0.000050631 0.000024113 0.000064387 48 1 -0.000028212 0.000286344 0.000037354 49 6 -0.000375176 0.000289258 -0.000096745 50 6 0.000666309 -0.000000530 -0.000025995 51 1 -0.000371612 -0.000070100 0.000138275 52 1 -0.000113021 0.000051827 -0.000036383 53 1 0.000104382 0.000150504 0.000100230 54 6 -0.000480422 -0.000242187 -0.001852656 55 1 0.000588094 0.000054553 0.001658004 56 6 -0.000303267 -0.000481872 -0.001361665 57 1 -0.000011327 0.000310219 0.000057312 58 1 0.000393175 -0.000004242 0.001172130 59 17 0.000117375 -0.000053213 0.000127537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263044 RMS 0.000497955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13020 NET REACTION COORDINATE UP TO THIS POINT = 13.87133 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.504038 0.190872 0.320609 2 6 0 -2.039444 0.145702 -0.676710 3 6 0 -2.261472 -1.093893 -0.209651 4 6 0 -3.166511 -2.031394 -0.970041 5 6 0 -4.598998 -2.110865 -0.378567 6 6 0 -5.337573 -0.817236 -0.569920 7 1 0 -2.508706 0.403294 -1.629252 8 1 0 -3.238303 -1.721291 -2.017805 9 1 0 -2.748389 -3.044813 -0.968258 10 1 0 -5.128107 -2.922044 -0.895033 11 1 0 -4.538460 -2.393426 0.677014 12 1 0 -5.623581 -0.601270 -1.602418 13 6 0 -6.104641 1.501328 -0.106823 14 1 0 -6.442930 1.488831 -1.145711 15 1 0 -6.938961 1.797345 0.537731 16 1 0 -5.356704 2.295664 -0.011862 17 6 0 -5.073640 0.130808 1.756561 18 1 0 -4.271107 0.857055 1.919555 19 1 0 -5.889558 0.422681 2.428630 20 1 0 -4.693053 -0.844540 2.061052 21 6 0 -1.662985 -1.660668 1.048010 22 1 0 -0.924247 -2.430761 0.801966 23 1 0 -1.167811 -0.906758 1.662707 24 1 0 -2.420305 -2.149244 1.669797 25 6 0 -1.201449 1.234735 -0.087273 26 1 0 -1.836760 2.116482 0.081637 27 1 0 -0.801948 0.955628 0.889039 28 6 0 -0.035126 1.645955 -1.008492 29 1 0 0.637848 0.791531 -1.126761 30 1 0 -0.432244 1.864926 -2.006710 31 6 0 1.803349 2.788564 0.273832 32 1 0 2.259719 3.727857 0.585259 33 6 0 0.705221 2.858429 -0.498294 34 6 0 0.120812 4.185917 -0.898763 35 1 0 -0.935548 4.260131 -0.616274 36 1 0 0.650075 5.019956 -0.434918 37 1 0 0.165650 4.319780 -1.985402 38 6 0 2.509992 1.555200 0.745368 39 1 0 1.929958 0.651386 0.531767 40 7 0 -8.055992 -1.691790 0.249998 41 1 0 -8.291616 -2.306544 -0.529350 42 1 0 -8.017373 -2.241726 1.108524 43 1 0 -8.777088 -0.977055 0.341746 44 1 0 -7.094046 -1.226522 0.067748 45 1 0 2.611211 1.603922 1.835443 46 6 0 3.906901 1.409861 0.112133 47 1 0 3.797833 1.371470 -0.975591 48 1 0 4.487715 2.315264 0.336917 49 6 0 4.669704 0.201263 0.592817 50 6 0 5.090316 0.225252 2.035742 51 1 0 4.228040 0.118535 2.704755 52 1 0 5.803329 -0.559131 2.287581 53 1 0 5.558499 1.186146 2.274336 54 6 0 4.934679 -0.800241 -0.262743 55 1 0 4.615382 -0.691443 -1.295422 56 6 0 5.656901 -2.063781 0.038800 57 1 0 5.121479 -2.930214 -0.349369 58 1 0 5.843409 -2.213709 1.101719 59 17 0 7.281494 -2.108298 -0.770964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669786 0.0686611 0.0614221 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.3739347098 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000098 0.000052 0.000018 Rot= 1.000000 -0.000006 0.000001 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95976857 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10972140D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020650 -0.000022486 -0.000138830 2 6 -0.000939639 -0.000991296 -0.000832576 3 6 0.000109986 0.000537961 -0.000188560 4 6 -0.000223308 -0.000058887 -0.000434980 5 6 0.000465459 0.000045056 0.000034049 6 6 -0.000383857 0.000219495 0.000016352 7 1 0.000340557 -0.000075497 0.000605137 8 1 0.000031764 -0.000081968 0.000217786 9 1 -0.000113860 0.000113886 0.000030577 10 1 0.000008267 -0.000115231 -0.000105697 11 1 -0.000079530 0.000083477 -0.000024846 12 1 0.000128206 -0.000116938 -0.000032858 13 6 -0.000244533 -0.000532958 -0.000742322 14 1 0.000181987 -0.000043666 0.000349036 15 1 -0.000397372 0.000333168 0.000415799 16 1 0.000021476 -0.000124149 0.000101776 17 6 -0.000231602 -0.000460802 0.000396667 18 1 0.000120783 0.000090084 0.000043650 19 1 0.000394431 -0.000042670 -0.000205750 20 1 -0.000429079 0.000535798 -0.000216395 21 6 0.000340597 0.001834544 0.000141267 22 1 0.000405619 -0.000361896 0.000062566 23 1 -0.000255059 -0.001079616 -0.000638344 24 1 -0.000409732 -0.000360569 0.000591891 25 6 -0.000668336 0.001317518 -0.000462422 26 1 0.000609330 -0.000397661 -0.000173523 27 1 0.000627769 -0.000217292 0.000803753 28 6 0.000803193 -0.000552730 0.000668156 29 1 -0.000478873 0.000269047 -0.000011209 30 1 -0.000229709 -0.000026518 -0.000416766 31 6 -0.003085456 -0.000363304 -0.002293979 32 1 -0.000059155 0.000273330 0.000001224 33 6 0.002777985 0.001094405 0.001987414 34 6 0.000452882 -0.000681322 0.000061376 35 1 -0.000448394 0.000265224 0.000057797 36 1 0.000151440 0.000173765 0.000257482 37 1 -0.000123166 -0.000043874 -0.000361258 38 6 -0.000187174 -0.001080635 -0.000353439 39 1 0.000063177 0.000495824 -0.000086201 40 7 0.000235594 -0.000689579 0.000090122 41 1 -0.000072093 -0.000000346 0.000050998 42 1 0.000000998 0.000087261 -0.000166991 43 1 -0.000360051 0.000347454 0.000015544 44 1 0.000210450 0.000182363 0.000108914 45 1 0.000232714 0.000180602 0.000765637 46 6 0.000610790 0.000518182 0.000229145 47 1 -0.000086772 -0.000067948 -0.000162910 48 1 -0.000079289 -0.000418104 -0.000084102 49 6 0.000371565 -0.000250531 -0.000048384 50 6 -0.000732093 0.000005622 0.000054112 51 1 0.000586352 0.000170684 -0.000311573 52 1 0.000157447 -0.000123988 0.000117718 53 1 -0.000134093 -0.000170120 -0.000027072 54 6 0.000653214 0.000001603 0.001501668 55 1 -0.000445032 0.000018931 -0.001095308 56 6 0.000265560 0.000893891 0.001308172 57 1 -0.000069741 -0.000422408 -0.000196282 58 1 -0.000379180 0.000085827 -0.001151017 59 17 0.000007236 -0.000200017 -0.000122195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085456 RMS 0.000591161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13101 NET REACTION COORDINATE UP TO THIS POINT = 14.00234 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.504572 0.190095 0.320586 2 6 0 -2.039717 0.144938 -0.677137 3 6 0 -2.262664 -1.093267 -0.209803 4 6 0 -3.167469 -2.030869 -0.970587 5 6 0 -4.599394 -2.110309 -0.379333 6 6 0 -5.338428 -0.817466 -0.569658 7 1 0 -2.507256 0.405105 -1.627368 8 1 0 -3.238855 -1.720914 -2.017995 9 1 0 -2.750592 -3.044067 -0.968627 10 1 0 -5.127713 -2.921395 -0.897557 11 1 0 -4.540674 -2.393280 0.676000 12 1 0 -5.623602 -0.602895 -1.602381 13 6 0 -6.107350 1.499360 -0.107415 14 1 0 -6.454419 1.483189 -1.142147 15 1 0 -6.934529 1.802787 0.544544 16 1 0 -5.355640 2.291397 -0.022254 17 6 0 -5.074757 0.130768 1.757257 18 1 0 -4.285947 0.873113 1.927408 19 1 0 -5.898512 0.405084 2.427835 20 1 0 -4.679662 -0.839251 2.055409 21 6 0 -1.663738 -1.658826 1.047765 22 1 0 -0.913536 -2.421319 0.801768 23 1 0 -1.175641 -0.907729 1.665770 24 1 0 -2.417708 -2.161080 1.667971 25 6 0 -1.201222 1.236263 -0.087001 26 1 0 -1.832894 2.118045 0.080439 27 1 0 -0.798329 0.957556 0.890866 28 6 0 -0.033332 1.646025 -1.006816 29 1 0 0.636656 0.791478 -1.124405 30 1 0 -0.430714 1.862856 -2.006480 31 6 0 1.800745 2.786086 0.270603 32 1 0 2.257826 3.726035 0.582850 33 6 0 0.707508 2.861505 -0.496533 34 6 0 0.122361 4.187654 -0.899022 35 1 0 -0.929673 4.269644 -0.601579 36 1 0 0.662451 5.023079 -0.450050 37 1 0 0.148342 4.310977 -1.988904 38 6 0 2.509734 1.552837 0.744932 39 1 0 1.930158 0.651029 0.530587 40 7 0 -8.055131 -1.692521 0.250437 41 1 0 -8.294678 -2.301925 -0.531395 42 1 0 -8.013163 -2.249853 1.102485 43 1 0 -8.777712 -0.979404 0.351326 44 1 0 -7.092803 -1.225375 0.069290 45 1 0 2.611629 1.606503 1.836879 46 6 0 3.908408 1.409827 0.112409 47 1 0 3.797632 1.370240 -0.975655 48 1 0 4.489538 2.313548 0.336637 49 6 0 4.671607 0.201332 0.593167 50 6 0 5.090370 0.224895 2.035727 51 1 0 4.229826 0.120451 2.704473 52 1 0 5.804362 -0.559152 2.289056 53 1 0 5.558314 1.185325 2.274696 54 6 0 4.936568 -0.799527 -0.262130 55 1 0 4.615173 -0.692053 -1.296779 56 6 0 5.656885 -2.061932 0.039074 57 1 0 5.122560 -2.929712 -0.351411 58 1 0 5.840374 -2.214397 1.099241 59 17 0 7.281384 -2.109127 -0.770842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669736 0.0686489 0.0614119 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.4233030819 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000014 -0.000012 -0.000027 Rot= 1.000000 -0.000002 -0.000006 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95975414 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11013002D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319242 0.000638426 0.000397019 2 6 0.000365958 0.001077206 0.000589737 3 6 -0.000024796 -0.000385145 0.000124004 4 6 -0.000145685 0.000222198 -0.000069419 5 6 0.000197048 -0.000322154 -0.000069191 6 6 -0.000152074 -0.000238121 -0.000404362 7 1 -0.000321767 -0.000018739 -0.000675350 8 1 -0.000003227 0.000014284 -0.000018291 9 1 0.000179428 -0.000231790 0.000036450 10 1 0.000007027 0.000055275 0.000099980 11 1 0.000090667 -0.000083735 0.000090866 12 1 -0.000106108 0.000106535 -0.000134531 13 6 -0.000138428 -0.000079142 0.000483367 14 1 -0.000065630 -0.000013534 -0.000331032 15 1 0.000019241 -0.000062269 -0.000010032 16 1 -0.000032851 -0.000063321 -0.000033968 17 6 -0.000215407 0.001071098 0.000001096 18 1 -0.000682619 -0.000949693 -0.000245693 19 1 0.000587086 -0.000158927 -0.000190339 20 1 0.000019973 -0.000035800 0.000236119 21 6 -0.000082483 -0.001932896 0.000016671 22 1 -0.000850958 0.000440833 0.000114285 23 1 0.000325755 0.000789415 0.000546156 24 1 0.000736091 0.000646329 -0.000636828 25 6 0.000836482 -0.000802335 0.000538070 26 1 -0.000448433 0.000454011 0.000101887 27 1 -0.000343665 0.000068477 -0.000503080 28 6 -0.000478225 0.001075955 -0.000007555 29 1 0.000492956 -0.000402532 -0.000009754 30 1 0.000088375 0.000068055 0.000089123 31 6 0.003748105 0.000814668 0.002535376 32 1 0.000033318 -0.000341289 -0.000022166 33 6 -0.003522893 -0.001332872 -0.002772268 34 6 0.000166573 -0.000475759 -0.000656522 35 1 -0.000223315 0.000135191 0.000200416 36 1 0.000091387 0.000175284 0.000083697 37 1 0.000196832 -0.000002628 0.000596772 38 6 0.000326270 0.001079049 0.000465782 39 1 -0.000189636 -0.000592169 0.000034668 40 7 -0.000136273 0.000292318 -0.000289634 41 1 0.000035731 -0.000009284 -0.000436165 42 1 0.000057583 -0.000366670 0.000909747 43 1 0.000216204 -0.000028647 -0.000034571 44 1 -0.000160220 0.000024799 -0.000085631 45 1 -0.000150257 -0.000172849 -0.000643955 46 6 -0.000461182 -0.000429893 -0.000233902 47 1 0.000162451 -0.000000587 0.000169342 48 1 0.000052878 0.000370878 0.000080670 49 6 -0.000212196 0.000189940 -0.000096994 50 6 0.000682570 -0.000162677 0.000047825 51 1 -0.000385563 -0.000132172 0.000213407 52 1 -0.000222984 0.000140215 -0.000035743 53 1 0.000101380 0.000136200 -0.000036078 54 6 -0.000250920 0.000226891 -0.000641455 55 1 0.000095369 0.000054070 0.000419078 56 6 -0.000079433 -0.000853262 -0.000740861 57 1 0.000080564 0.000407907 0.000123940 58 1 0.000189675 -0.000023855 0.000735555 59 17 0.000223494 -0.000070765 -0.000015737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003748105 RMS 0.000633102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13079 NET REACTION COORDINATE UP TO THIS POINT = 14.13312 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.507389 0.190860 0.320237 2 6 0 -2.040498 0.147925 -0.676192 3 6 0 -2.261347 -1.092836 -0.209643 4 6 0 -3.166142 -2.030433 -0.971016 5 6 0 -4.597928 -2.111152 -0.379544 6 6 0 -5.339725 -0.817235 -0.571109 7 1 0 -2.509112 0.405959 -1.628632 8 1 0 -3.237348 -1.719317 -2.017694 9 1 0 -2.747347 -3.044007 -0.969722 10 1 0 -5.126595 -2.921728 -0.897267 11 1 0 -4.538832 -2.394330 0.675943 12 1 0 -5.624814 -0.603368 -1.603810 13 6 0 -6.108890 1.499059 -0.106931 14 1 0 -6.468783 1.477767 -1.138536 15 1 0 -6.927391 1.808246 0.552700 16 1 0 -5.353408 2.288860 -0.037223 17 6 0 -5.079017 0.130809 1.756300 18 1 0 -4.297241 0.876962 1.928288 19 1 0 -5.902529 0.393915 2.430053 20 1 0 -4.673359 -0.836744 2.053492 21 6 0 -1.662258 -1.659496 1.047683 22 1 0 -0.913582 -2.419336 0.801859 23 1 0 -1.178441 -0.904849 1.668036 24 1 0 -2.415916 -2.159837 1.663778 25 6 0 -1.201480 1.237953 -0.086360 26 1 0 -1.835029 2.120893 0.079073 27 1 0 -0.801119 0.959801 0.891242 28 6 0 -0.034827 1.646051 -1.006879 29 1 0 0.637223 0.790298 -1.121083 30 1 0 -0.430621 1.860946 -2.007363 31 6 0 1.805141 2.789030 0.272762 32 1 0 2.263089 3.728240 0.581565 33 6 0 0.706027 2.857976 -0.499571 34 6 0 0.122762 4.184821 -0.899068 35 1 0 -0.922310 4.276198 -0.579009 36 1 0 0.677219 5.020807 -0.466985 37 1 0 0.128921 4.302111 -1.988638 38 6 0 2.511527 1.555515 0.746477 39 1 0 1.931317 0.651416 0.534131 40 7 0 -8.054932 -1.693346 0.251035 41 1 0 -8.298560 -2.297854 -0.533601 42 1 0 -8.008673 -2.255517 1.101809 43 1 0 -8.775286 -0.979875 0.360126 44 1 0 -7.092823 -1.225584 0.066946 45 1 0 2.613721 1.606774 1.836956 46 6 0 3.908318 1.409714 0.112796 47 1 0 3.798807 1.369720 -0.975044 48 1 0 4.489512 2.314751 0.336575 49 6 0 4.671272 0.201235 0.593230 50 6 0 5.091846 0.224600 2.035902 51 1 0 4.230883 0.120019 2.705443 52 1 0 5.804396 -0.559601 2.289523 53 1 0 5.560447 1.185377 2.273284 54 6 0 4.935340 -0.799572 -0.262450 55 1 0 4.610913 -0.692030 -1.296290 56 6 0 5.656985 -2.063169 0.038157 57 1 0 5.123066 -2.929189 -0.353727 58 1 0 5.839349 -2.215127 1.099676 59 17 0 7.281955 -2.109492 -0.770788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669647 0.0686336 0.0614004 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.2070659072 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000008 -0.000012 0.000024 Rot= 1.000000 -0.000002 -0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95974892 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11251708D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087382 -0.001091021 -0.000493452 2 6 -0.000488058 -0.001203258 0.000000882 3 6 0.000052956 0.001231045 -0.000547440 4 6 0.000242635 -0.000192857 0.000210257 5 6 -0.000303119 0.000804080 -0.000120371 6 6 0.000375397 -0.000358265 0.000930752 7 1 0.000229115 -0.000068332 0.000493123 8 1 -0.000057406 -0.000001166 -0.000267208 9 1 -0.000187704 0.000352910 0.000002193 10 1 -0.000023422 -0.000193775 -0.000055004 11 1 -0.000001856 0.000084275 -0.000046924 12 1 -0.000061622 0.000146946 -0.000216125 13 6 -0.000943100 0.000287074 -0.000876805 14 1 0.000176799 0.000109159 0.000395213 15 1 -0.000054632 0.000131892 0.000046029 16 1 0.000023391 -0.000031844 0.000144898 17 6 0.000398642 -0.001056278 0.000483916 18 1 0.000237536 0.000180880 0.000016903 19 1 -0.000079077 0.000204375 -0.000105799 20 1 -0.000416543 0.000622959 -0.000270757 21 6 0.000074599 0.001496770 -0.000241051 22 1 0.000554984 -0.000641451 -0.000119560 23 1 0.000132467 -0.000299504 -0.000168863 24 1 -0.000662894 -0.000485717 0.000654128 25 6 -0.000882441 0.000365003 -0.000073734 26 1 0.000290178 -0.000282735 0.000074190 27 1 0.000105018 -0.000051914 0.000153102 28 6 0.000812571 -0.001160786 -0.000077380 29 1 -0.000404692 0.000315497 -0.000086176 30 1 -0.000023327 0.000013108 0.000064144 31 6 -0.003550194 -0.000933112 -0.002776854 32 1 -0.000083687 0.000359051 -0.000007927 33 6 0.004134411 0.001224106 0.002771483 34 6 -0.000058102 0.000428431 0.000103446 35 1 -0.000106466 0.000188500 -0.000152642 36 1 -0.000154069 -0.000361245 0.000072894 37 1 -0.000041764 0.000031301 -0.000230116 38 6 -0.000204052 -0.000647375 -0.000188697 39 1 0.000103730 0.000556951 0.000002343 40 7 0.000428339 -0.000579420 0.000703953 41 1 -0.000056887 0.000016683 -0.000151649 42 1 0.000005235 0.000341126 -0.000479014 43 1 -0.000159506 0.000186319 -0.000075164 44 1 -0.000230097 -0.000100058 0.000102909 45 1 0.000119499 0.000084307 0.000381984 46 6 0.000410163 0.000289684 0.000070297 47 1 -0.000088105 0.000044570 -0.000010304 48 1 -0.000025912 -0.000242675 -0.000069833 49 6 0.000103778 0.000012158 0.000256391 50 6 -0.000168058 0.000264923 -0.000056009 51 1 0.000024143 0.000071055 -0.000086145 52 1 0.000187329 -0.000181382 -0.000040041 53 1 0.000007073 -0.000059017 0.000066431 54 6 0.000041800 -0.000350759 -0.000514662 55 1 0.000262372 -0.000033382 0.000461852 56 6 -0.000136014 0.000468270 -0.000092576 57 1 -0.000211770 -0.000212194 0.000002871 58 1 0.000105743 -0.000064878 -0.000015430 59 17 0.000137287 -0.000029008 0.000047126 ------------------------------------------------------------------- Cartesian Forces: Max 0.004134411 RMS 0.000637059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12980 NET REACTION COORDINATE UP TO THIS POINT = 14.26293 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.507064 0.188855 0.319656 2 6 0 -2.040269 0.147292 -0.675970 3 6 0 -2.263001 -1.090705 -0.210433 4 6 0 -3.166500 -2.029167 -0.971980 5 6 0 -4.598973 -2.110043 -0.380641 6 6 0 -5.339202 -0.818079 -0.570556 7 1 0 -2.508396 0.406828 -1.627334 8 1 0 -3.238141 -1.719234 -2.019792 9 1 0 -2.749483 -3.042112 -0.970587 10 1 0 -5.127327 -2.922052 -0.898424 11 1 0 -4.538449 -2.394777 0.674359 12 1 0 -5.627247 -0.603472 -1.602914 13 6 0 -6.111880 1.498914 -0.108675 14 1 0 -6.482640 1.476306 -1.135253 15 1 0 -6.922014 1.811746 0.558239 16 1 0 -5.353360 2.286651 -0.051329 17 6 0 -5.077155 0.129663 1.756433 18 1 0 -4.297035 0.878640 1.927880 19 1 0 -5.901811 0.392316 2.428378 20 1 0 -4.672524 -0.835443 2.052977 21 6 0 -1.663706 -1.656609 1.047149 22 1 0 -0.917759 -2.421076 0.802591 23 1 0 -1.173676 -0.904689 1.662963 24 1 0 -2.417297 -2.153554 1.668990 25 6 0 -1.202681 1.237252 -0.085543 26 1 0 -1.834491 2.119693 0.079794 27 1 0 -0.803663 0.960261 0.893590 28 6 0 -0.032591 1.645524 -1.004660 29 1 0 0.636642 0.790400 -1.119873 30 1 0 -0.428879 1.861041 -2.004462 31 6 0 1.803390 2.785987 0.268807 32 1 0 2.263433 3.726322 0.576275 33 6 0 0.709669 2.861004 -0.497344 34 6 0 0.123817 4.187286 -0.898558 35 1 0 -0.913488 4.288672 -0.555788 36 1 0 0.694114 5.021390 -0.485765 37 1 0 0.104853 4.293010 -1.990764 38 6 0 2.510624 1.553985 0.746154 39 1 0 1.929475 0.651578 0.536486 40 7 0 -8.055235 -1.695121 0.252481 41 1 0 -8.302838 -2.293682 -0.535259 42 1 0 -8.006130 -2.263415 1.098121 43 1 0 -8.774172 -0.981533 0.369511 44 1 0 -7.094902 -1.227600 0.067986 45 1 0 2.615374 1.609255 1.837612 46 6 0 3.908513 1.409590 0.112562 47 1 0 3.798681 1.370075 -0.975027 48 1 0 4.489467 2.313911 0.336642 49 6 0 4.671706 0.201046 0.593430 50 6 0 5.092125 0.225163 2.035990 51 1 0 4.230577 0.119883 2.705337 52 1 0 5.805332 -0.559472 2.288311 53 1 0 5.561220 1.185339 2.273703 54 6 0 4.936203 -0.800227 -0.262479 55 1 0 4.615799 -0.690295 -1.294620 56 6 0 5.657265 -2.063527 0.038649 57 1 0 5.121408 -2.930368 -0.349154 58 1 0 5.844669 -2.213194 1.101553 59 17 0 7.282006 -2.109502 -0.770671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669969 0.0686258 0.0613932 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.3180544815 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000024 0.000033 0.000045 Rot= 1.000000 0.000015 -0.000005 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95972860 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11313544D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641753 0.001234330 0.000329369 2 6 -0.000282780 0.001336425 -0.000767282 3 6 0.000010887 -0.001537817 0.000577859 4 6 -0.000541126 0.000425060 -0.000316276 5 6 0.000406935 -0.000756695 -0.000184585 6 6 -0.000483753 -0.000180898 -0.000693399 7 1 0.000041983 -0.000002583 -0.000060562 8 1 0.000017180 0.000010464 0.000232550 9 1 0.000294865 -0.000291433 0.000101833 10 1 0.000222480 0.000303125 0.000126871 11 1 -0.000042080 0.000154473 0.000017614 12 1 0.000107863 -0.000044829 0.000043346 13 6 0.000312179 -0.001002849 0.000200720 14 1 0.000026275 -0.000291348 -0.000306551 15 1 -0.000322793 0.000304906 0.000328689 16 1 0.000047183 0.000031650 0.000329170 17 6 -0.000351858 0.001082999 -0.000742298 18 1 0.000000368 -0.000244841 -0.000010791 19 1 -0.000185186 0.000239226 0.000168811 20 1 0.000391708 -0.000891963 0.000213523 21 6 -0.000287883 -0.000465524 -0.000172549 22 1 -0.000002478 -0.000256282 -0.000187994 23 1 0.000415583 0.000606583 0.000464860 24 1 -0.000087186 0.000083336 -0.000038296 25 6 0.000917575 0.000273842 0.000239209 26 1 -0.000310118 0.000381021 -0.000016848 27 1 0.000021562 -0.000103368 -0.000182276 28 6 -0.000769626 0.000899358 0.000592370 29 1 0.000572261 -0.000566451 -0.000039051 30 1 -0.000031007 0.000045995 -0.000182106 31 6 0.003840179 0.001275022 0.002563510 32 1 -0.000061618 -0.000450472 -0.000011393 33 6 -0.003879397 -0.001285299 -0.002878733 34 6 0.000024589 -0.000388942 -0.000515449 35 1 0.000172481 0.000063466 -0.000135729 36 1 -0.000104342 0.000290823 0.000041430 37 1 0.000254555 0.000040242 0.000929812 38 6 0.000444008 0.000427588 0.000460560 39 1 0.000005363 -0.000381180 -0.000096144 40 7 -0.000027595 -0.000458302 0.000305242 41 1 -0.000088248 -0.000035803 -0.000308692 42 1 0.000044589 0.000051106 0.000100446 43 1 -0.000205167 0.000200273 -0.000034489 44 1 0.000273188 0.000131807 0.000064123 45 1 -0.000255733 0.000031388 -0.000539148 46 6 -0.000124170 -0.000374333 0.000147073 47 1 -0.000014881 -0.000035193 -0.000185261 48 1 0.000017870 0.000142172 0.000051842 49 6 0.000135128 -0.000200893 -0.000221381 50 6 -0.000240636 -0.000304769 0.000054047 51 1 0.000318261 0.000097923 -0.000157167 52 1 -0.000062629 0.000023162 0.000049960 53 1 -0.000018435 0.000111243 0.000053094 54 6 0.000410155 0.000330922 0.001458744 55 1 -0.000394174 -0.000061964 -0.001167482 56 6 0.000449827 0.000297753 0.001423521 57 1 0.000038630 -0.000195051 -0.000096368 58 1 -0.000487976 0.000070981 -0.001201506 59 17 0.000068918 -0.000189579 -0.000220393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879397 RMS 0.000670043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13066 NET REACTION COORDINATE UP TO THIS POINT = 14.39359 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.509412 0.189916 0.319760 2 6 0 -2.041524 0.149082 -0.676804 3 6 0 -2.261961 -1.092433 -0.210298 4 6 0 -3.166675 -2.029322 -0.971822 5 6 0 -4.598614 -2.110466 -0.381431 6 6 0 -5.340161 -0.817778 -0.571496 7 1 0 -2.508316 0.408151 -1.628417 8 1 0 -3.237820 -1.718892 -2.018734 9 1 0 -2.747901 -3.043050 -0.970238 10 1 0 -5.126370 -2.920455 -0.900941 11 1 0 -4.540796 -2.394233 0.673736 12 1 0 -5.626631 -0.603373 -1.603773 13 6 0 -6.111631 1.498177 -0.107904 14 1 0 -6.481531 1.473645 -1.134918 15 1 0 -6.920209 1.816457 0.558846 16 1 0 -5.351140 2.284254 -0.050069 17 6 0 -5.078872 0.130014 1.755542 18 1 0 -4.294586 0.874522 1.926816 19 1 0 -5.904054 0.396186 2.427842 20 1 0 -4.675647 -0.838532 2.052008 21 6 0 -1.664028 -1.657090 1.047881 22 1 0 -0.930617 -2.433754 0.804900 23 1 0 -1.158898 -0.906220 1.654306 24 1 0 -2.420945 -2.136501 1.678558 25 6 0 -1.203357 1.239968 -0.085798 26 1 0 -1.837570 2.122867 0.076446 27 1 0 -0.805686 0.963845 0.893769 28 6 0 -0.034684 1.644860 -1.004062 29 1 0 0.636827 0.788343 -1.115627 30 1 0 -0.429428 1.857179 -2.005688 31 6 0 1.807404 2.789414 0.270122 32 1 0 2.267961 3.728587 0.574730 33 6 0 0.707443 2.858550 -0.499962 34 6 0 0.122916 4.186256 -0.897539 35 1 0 -0.905881 4.297599 -0.532944 36 1 0 0.707015 5.020845 -0.502068 37 1 0 0.082843 4.287528 -1.988147 38 6 0 2.512939 1.555980 0.746669 39 1 0 1.932307 0.652631 0.535009 40 7 0 -8.055272 -1.696494 0.252441 41 1 0 -8.305474 -2.288844 -0.538805 42 1 0 -8.002184 -2.273155 1.091772 43 1 0 -8.775642 -0.985407 0.379252 44 1 0 -7.094253 -1.226492 0.068546 45 1 0 2.613476 1.610446 1.837162 46 6 0 3.909774 1.409323 0.113046 47 1 0 3.798073 1.368653 -0.975038 48 1 0 4.491617 2.313885 0.335277 49 6 0 4.673141 0.201005 0.593735 50 6 0 5.092285 0.224447 2.035990 51 1 0 4.231319 0.123900 2.704766 52 1 0 5.803673 -0.561286 2.289798 53 1 0 5.562773 1.184326 2.273679 54 6 0 4.937164 -0.800020 -0.261536 55 1 0 4.615122 -0.695613 -1.298028 56 6 0 5.657711 -2.062820 0.039399 57 1 0 5.123608 -2.930573 -0.351775 58 1 0 5.839282 -2.218278 1.097760 59 17 0 7.282199 -2.110042 -0.771021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669006 0.0686122 0.0613799 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.1101999344 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000007 -0.000042 -0.000029 Rot= 1.000000 -0.000002 -0.000007 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95972626 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11672015D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227556 -0.000885946 -0.000306831 2 6 0.000041006 -0.001635678 0.001169510 3 6 0.000018191 0.002102043 -0.000772828 4 6 0.000334951 -0.000555661 0.000130281 5 6 -0.000104917 0.000392409 -0.000009804 6 6 -0.000216255 0.000228191 0.000456728 7 1 -0.000172622 -0.000050648 -0.000226479 8 1 -0.000006665 0.000071182 -0.000232726 9 1 -0.000232672 0.000414939 -0.000018491 10 1 -0.000067768 -0.000222723 0.000003321 11 1 0.000097267 -0.000078782 0.000077878 12 1 -0.000075831 0.000088122 -0.000230375 13 6 -0.000160891 0.000259186 -0.000269044 14 1 -0.000032988 0.000075702 -0.000155027 15 1 -0.000327927 -0.000053587 0.000158009 16 1 0.000031921 0.000004048 0.000055140 17 6 -0.000321115 -0.000428062 0.000505032 18 1 -0.000109052 -0.000029868 -0.000041366 19 1 0.000700352 -0.000056063 -0.000245152 20 1 -0.000440606 0.000543483 -0.000087749 21 6 0.000272743 0.000399087 -0.000036623 22 1 0.000048079 -0.000397870 -0.000138944 23 1 0.000150707 0.000145611 0.000165544 24 1 -0.000261766 -0.000156168 0.000113919 25 6 -0.001038387 -0.000021021 0.000171829 26 1 0.000296512 -0.000200050 0.000035114 27 1 -0.000007221 -0.000060420 0.000020685 28 6 0.000868890 -0.000548068 -0.000283491 29 1 -0.000398654 0.000340790 -0.000018538 30 1 0.000120288 0.000033551 0.000113038 31 6 -0.002891411 -0.001010223 -0.002528853 32 1 -0.000028217 0.000423296 0.000075042 33 6 0.003205479 0.000894613 0.002054514 34 6 0.000194332 0.000454770 0.000359382 35 1 0.000021680 0.000062638 -0.000280023 36 1 -0.000463301 -0.000507134 -0.000023441 37 1 0.000118963 -0.000027720 -0.000015522 38 6 -0.000164612 -0.000023372 -0.000251005 39 1 -0.000003872 0.000253654 0.000031390 40 7 0.000200042 -0.000032328 0.000334450 41 1 -0.000107985 -0.000036051 -0.000621799 42 1 0.000063165 0.000005247 0.000431728 43 1 0.000153674 0.000000281 -0.000095535 44 1 -0.000283203 -0.000058903 0.000036901 45 1 0.000210675 -0.000046180 0.000366573 46 6 0.000217683 0.000039487 -0.000294589 47 1 0.000100270 0.000008621 0.000290516 48 1 0.000017890 -0.000018646 -0.000011684 49 6 -0.000391794 0.000222229 -0.000259371 50 6 0.000623742 0.000255477 0.000031524 51 1 -0.000381711 -0.000182960 0.000223537 52 1 -0.000065853 -0.000008939 0.000047130 53 1 0.000077184 -0.000071023 -0.000051860 54 6 -0.000314675 -0.000250119 -0.001617713 55 1 0.000340653 0.000276849 0.001536288 56 6 -0.000455755 -0.000909449 -0.001866636 57 1 0.000045485 0.000537792 -0.000011606 58 1 0.000581611 0.000066808 0.001881847 59 17 0.000146733 -0.000036447 0.000126253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205479 RMS 0.000607397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12966 NET REACTION COORDINATE UP TO THIS POINT = 14.52324 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.509912 0.188650 0.319176 2 6 0 -2.040450 0.148372 -0.675795 3 6 0 -2.263061 -1.090074 -0.210308 4 6 0 -3.166450 -2.028710 -0.972300 5 6 0 -4.598999 -2.110520 -0.381567 6 6 0 -5.341174 -0.817708 -0.572179 7 1 0 -2.507639 0.407042 -1.628555 8 1 0 -3.237837 -1.717663 -2.019216 9 1 0 -2.748933 -3.041832 -0.971447 10 1 0 -5.126889 -2.921807 -0.900276 11 1 0 -4.539234 -2.395126 0.673726 12 1 0 -5.626559 -0.603606 -1.604802 13 6 0 -6.110847 1.497932 -0.108442 14 1 0 -6.473415 1.476034 -1.138092 15 1 0 -6.924815 1.811660 0.553561 16 1 0 -5.352456 2.284411 -0.043562 17 6 0 -5.080993 0.129251 1.755344 18 1 0 -4.283331 0.861391 1.921174 19 1 0 -5.897695 0.414934 2.427194 20 1 0 -4.695721 -0.843705 2.057459 21 6 0 -1.664559 -1.655490 1.047973 22 1 0 -0.951537 -2.450313 0.806362 23 1 0 -1.138470 -0.908301 1.641542 24 1 0 -2.425621 -2.111476 1.691170 25 6 0 -1.204619 1.240487 -0.085242 26 1 0 -1.837826 2.123163 0.074623 27 1 0 -0.808397 0.966290 0.895339 28 6 0 -0.033460 1.645862 -1.003028 29 1 0 0.635795 0.789465 -1.113437 30 1 0 -0.427057 1.857595 -2.004646 31 6 0 1.806082 2.787106 0.266404 32 1 0 2.267230 3.727465 0.571454 33 6 0 0.709582 2.860442 -0.498765 34 6 0 0.124153 4.187514 -0.895633 35 1 0 -0.902029 4.300540 -0.526618 36 1 0 0.710725 5.019734 -0.503540 37 1 0 0.077718 4.286835 -1.986099 38 6 0 2.512541 1.555270 0.745590 39 1 0 1.931650 0.652476 0.535109 40 7 0 -8.055235 -1.698666 0.253337 41 1 0 -8.305055 -2.289463 -0.538805 42 1 0 -8.000145 -2.277400 1.091830 43 1 0 -8.775635 -0.988900 0.383121 44 1 0 -7.095870 -1.227089 0.068118 45 1 0 2.615113 1.611585 1.836973 46 6 0 3.910279 1.409092 0.112770 47 1 0 3.800864 1.369235 -0.974738 48 1 0 4.492014 2.313345 0.336424 49 6 0 4.672236 0.200494 0.593456 50 6 0 5.093593 0.225440 2.036327 51 1 0 4.231559 0.125460 2.706109 52 1 0 5.802289 -0.561599 2.292171 53 1 0 5.566681 1.184096 2.271688 54 6 0 4.936261 -0.800631 -0.262427 55 1 0 4.613650 -0.689753 -1.293665 56 6 0 5.658015 -2.064275 0.038206 57 1 0 5.123319 -2.929987 -0.351550 58 1 0 5.844063 -2.212528 1.102540 59 17 0 7.282569 -2.110041 -0.770575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669037 0.0686072 0.0613739 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.2161004861 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000030 0.000066 0.000098 Rot= 1.000000 0.000014 0.000002 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95975642 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11663813D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356747 0.000227905 0.000169874 2 6 -0.000412675 0.001229546 -0.000903428 3 6 0.000181195 -0.001355249 0.000530347 4 6 -0.000425789 0.000359148 0.000121203 5 6 -0.000095473 0.000065367 -0.000123930 6 6 0.000278451 -0.000892676 0.000165154 7 1 0.000184715 -0.000069093 0.000301026 8 1 -0.000022445 0.000044422 -0.000136113 9 1 0.000194946 -0.000058532 0.000083122 10 1 0.000157085 0.000101485 0.000093403 11 1 -0.000038670 0.000163681 -0.000150275 12 1 -0.000059474 0.000139974 -0.000191271 13 6 -0.000355466 -0.000281903 -0.000449756 14 1 -0.000096401 0.000039337 -0.000160644 15 1 -0.000376536 0.000114026 0.000222375 16 1 0.000333205 0.000364024 0.000197780 17 6 0.000559672 0.000150733 -0.000052541 18 1 -0.000119506 -0.000346062 -0.000111690 19 1 -0.000307237 0.000103554 0.000125609 20 1 -0.000030094 -0.000057322 0.000091247 21 6 -0.000332638 0.000941265 0.000123554 22 1 0.000407814 -0.000568671 -0.000260665 23 1 0.000113495 -0.000142746 0.000073942 24 1 -0.000235172 -0.000145087 0.000124239 25 6 0.000236568 0.000097494 -0.000219969 26 1 -0.000245254 0.000229176 0.000116097 27 1 0.000087578 -0.000075105 0.000070833 28 6 -0.000272499 0.000104967 0.000410689 29 1 0.000348276 -0.000344198 -0.000098765 30 1 -0.000074176 0.000103303 -0.000171281 31 6 0.002432220 0.000733095 0.001527020 32 1 -0.000102493 -0.000345451 -0.000041675 33 6 -0.001954094 -0.000666096 -0.001491195 34 6 0.000065071 -0.000259073 -0.000076095 35 1 -0.000426965 0.000043882 -0.000017622 36 1 0.000077442 0.000489900 0.000210114 37 1 0.000293303 0.000049112 -0.000023077 38 6 0.000168279 0.000248060 0.000122324 39 1 0.000018994 -0.000173449 0.000053341 40 7 0.000502333 -0.000470926 0.000815691 41 1 -0.000308316 -0.000178331 -0.000784564 42 1 0.000119363 0.000294274 0.000003214 43 1 -0.000223759 0.000261251 -0.000110089 44 1 -0.000060037 -0.000046962 0.000179103 45 1 -0.000127551 -0.000025852 -0.000411272 46 6 -0.000048384 0.000084465 0.000171099 47 1 -0.000076737 -0.000000354 -0.000254250 48 1 -0.000021850 -0.000004790 0.000024822 49 6 0.000500494 -0.000301709 0.000440894 50 6 -0.000685511 -0.000208826 -0.000060338 51 1 0.000326890 0.000184500 -0.000258074 52 1 0.000182515 -0.000164363 -0.000099411 53 1 0.000031515 0.000168904 0.000081352 54 6 0.000512413 0.000047200 0.001425395 55 1 -0.000287859 -0.000190260 -0.001299084 56 6 0.000447892 0.001013165 0.001999348 57 1 -0.000266383 -0.000630555 -0.000016547 58 1 -0.000534301 -0.000083790 -0.001905451 59 17 0.000218766 -0.000109782 -0.000195138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432220 RMS 0.000500490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13286 NET REACTION COORDINATE UP TO THIS POINT = 14.65610 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.510032 0.188331 0.319292 2 6 0 -2.041813 0.150152 -0.676705 3 6 0 -2.262563 -1.091057 -0.210336 4 6 0 -3.166986 -2.028139 -0.972243 5 6 0 -4.599798 -2.110356 -0.382317 6 6 0 -5.340044 -0.818646 -0.571820 7 1 0 -2.507808 0.408220 -1.629213 8 1 0 -3.238054 -1.717380 -2.019414 9 1 0 -2.748528 -3.041573 -0.971490 10 1 0 -5.126886 -2.921487 -0.901736 11 1 0 -4.540773 -2.395237 0.672296 12 1 0 -5.626663 -0.603433 -1.604143 13 6 0 -6.112785 1.498893 -0.109550 14 1 0 -6.462598 1.483020 -1.143506 15 1 0 -6.938282 1.801398 0.543553 16 1 0 -5.360074 2.291301 -0.028763 17 6 0 -5.079159 0.128927 1.755689 18 1 0 -4.264765 0.843143 1.913796 19 1 0 -5.890156 0.435175 2.427131 20 1 0 -4.714348 -0.849820 2.064048 21 6 0 -1.665868 -1.654821 1.048292 22 1 0 -0.965056 -2.463356 0.807932 23 1 0 -1.123446 -0.913860 1.632626 24 1 0 -2.430126 -2.094335 1.700290 25 6 0 -1.205770 1.241025 -0.085953 26 1 0 -1.840666 2.123507 0.073605 27 1 0 -0.809953 0.968481 0.896161 28 6 0 -0.034215 1.644860 -1.002436 29 1 0 0.636113 0.788282 -1.112391 30 1 0 -0.427762 1.856231 -2.004796 31 6 0 1.809024 2.789027 0.268004 32 1 0 2.269556 3.728557 0.572547 33 6 0 0.708641 2.859317 -0.498992 34 6 0 0.123049 4.187659 -0.895718 35 1 0 -0.908014 4.293397 -0.540530 36 1 0 0.699916 5.021470 -0.492440 37 1 0 0.090600 4.292029 -1.986120 38 6 0 2.513763 1.556464 0.745460 39 1 0 1.932528 0.652905 0.535709 40 7 0 -8.055285 -1.699737 0.253755 41 1 0 -8.303053 -2.295532 -0.535791 42 1 0 -8.002713 -2.273315 1.095278 43 1 0 -8.777302 -0.990503 0.377270 44 1 0 -7.096220 -1.228590 0.070966 45 1 0 2.615826 1.610735 1.835926 46 6 0 3.910733 1.409481 0.112580 47 1 0 3.800826 1.368716 -0.975630 48 1 0 4.492686 2.313612 0.336085 49 6 0 4.673941 0.200615 0.594162 50 6 0 5.093475 0.224302 2.036085 51 1 0 4.232217 0.127226 2.705262 52 1 0 5.802546 -0.563477 2.290431 53 1 0 5.567594 1.182894 2.271698 54 6 0 4.937559 -0.800658 -0.261178 55 1 0 4.613238 -0.695106 -1.296834 56 6 0 5.658051 -2.063294 0.039403 57 1 0 5.124018 -2.931555 -0.351383 58 1 0 5.840642 -2.218693 1.097875 59 17 0 7.282695 -2.110288 -0.771127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3668259 0.0685976 0.0613650 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.0343216896 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000081 -0.000102 -0.000061 Rot= 1.000000 0.000003 -0.000001 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95978875 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11583947D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305158 0.000519143 -0.000282294 2 6 -0.000275316 -0.001856881 0.000610471 3 6 0.000015484 0.001752415 -0.000720563 4 6 -0.000013589 -0.000342865 -0.000048898 5 6 0.000422237 -0.000489580 -0.000093947 6 6 -0.000676004 0.000607195 -0.000093329 7 1 -0.000112730 -0.000014841 -0.000112269 8 1 -0.000012930 0.000070921 -0.000017429 9 1 -0.000095313 0.000229667 0.000043985 10 1 0.000081194 0.000064337 0.000018573 11 1 0.000076586 -0.000001614 0.000261128 12 1 0.000048736 0.000020231 -0.000097452 13 6 0.000530522 -0.000570607 0.000301660 14 1 0.000001301 -0.000252758 -0.000286337 15 1 -0.000254065 0.000283713 0.000275558 16 1 -0.000300773 -0.000407138 0.000221718 17 6 -0.000669093 0.000260887 -0.000111298 18 1 0.000020352 0.000075747 0.000093623 19 1 0.000436452 0.000069663 -0.000252571 20 1 0.000011627 -0.000266748 -0.000022361 21 6 0.000209733 -0.000898743 -0.000101988 22 1 -0.000465570 0.000157828 0.000022749 23 1 0.000334804 0.000613827 0.000440805 24 1 0.000081006 -0.000037298 -0.000140823 25 6 -0.000032598 0.000485784 0.000696580 26 1 0.000218759 0.000038223 -0.000017196 27 1 -0.000195212 -0.000114278 -0.000395560 28 6 0.000251715 0.000143751 -0.000186841 29 1 -0.000068100 -0.000042180 -0.000016956 30 1 0.000150708 0.000063502 0.000099692 31 6 -0.002009830 -0.000281279 -0.001438105 32 1 0.000014432 0.000257641 0.000042555 33 6 0.001651956 0.000676600 0.001110454 34 6 0.000471073 -0.000904050 -0.000226234 35 1 -0.000824047 0.000134882 0.000164919 36 1 0.000158966 0.000245061 0.000254726 37 1 0.000241778 0.000065707 -0.000151977 38 6 0.000098925 -0.000504941 -0.000098127 39 1 0.000103047 0.000298588 -0.000077511 40 7 -0.000016609 -0.000614735 0.000513069 41 1 -0.000025438 0.000030073 -0.000597996 42 1 0.000095454 -0.000022585 0.000407487 43 1 -0.000159920 0.000363862 -0.000096781 44 1 0.000122809 0.000141705 -0.000165966 45 1 0.000064317 0.000125096 0.000318179 46 6 0.000474403 -0.000355391 -0.000130972 47 1 0.000050199 0.000036049 0.000275399 48 1 0.000011809 0.000020288 -0.000064666 49 6 -0.000507676 0.000262885 -0.000519468 50 6 0.000652927 0.000241174 0.000065921 51 1 -0.000264156 -0.000130143 0.000181436 52 1 -0.000124566 0.000032232 0.000052872 53 1 0.000037790 -0.000059255 0.000050695 54 6 -0.000570435 0.000070222 -0.001496447 55 1 0.000488523 0.000107788 0.001473385 56 6 -0.000361943 -0.001137229 -0.001763071 57 1 0.000119187 0.000675474 0.000024644 58 1 0.000482174 0.000106037 0.001707041 59 17 0.000110083 -0.000043055 0.000096108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009830 RMS 0.000499706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13917 NET REACTION COORDINATE UP TO THIS POINT = 14.79527 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.512265 0.189148 0.318900 2 6 0 -2.040963 0.148722 -0.676399 3 6 0 -2.263119 -1.089757 -0.210142 4 6 0 -3.167052 -2.027661 -0.972091 5 6 0 -4.598746 -2.110717 -0.381553 6 6 0 -5.342302 -0.817456 -0.572913 7 1 0 -2.507918 0.407353 -1.628533 8 1 0 -3.238581 -1.716071 -2.018988 9 1 0 -2.748646 -3.040706 -0.971346 10 1 0 -5.125833 -2.921961 -0.900160 11 1 0 -4.538897 -2.393821 0.674219 12 1 0 -5.625672 -0.602737 -1.606012 13 6 0 -6.111008 1.497287 -0.108470 14 1 0 -6.443050 1.484400 -1.149423 15 1 0 -6.948219 1.795487 0.532559 16 1 0 -5.363092 2.290071 -0.008853 17 6 0 -5.082432 0.128605 1.754560 18 1 0 -4.257252 0.832561 1.910194 19 1 0 -5.887957 0.450982 2.424426 20 1 0 -4.730626 -0.855177 2.066850 21 6 0 -1.665667 -1.655087 1.048790 22 1 0 -0.976814 -2.470857 0.808044 23 1 0 -1.114511 -0.913848 1.628450 24 1 0 -2.431678 -2.084265 1.704539 25 6 0 -1.205726 1.243294 -0.085397 26 1 0 -1.839817 2.125975 0.072903 27 1 0 -0.811659 0.969306 0.895094 28 6 0 -0.034102 1.646633 -1.002337 29 1 0 0.635694 0.789591 -1.111869 30 1 0 -0.426174 1.858741 -2.004428 31 6 0 1.807317 2.788031 0.266553 32 1 0 2.267495 3.728119 0.572212 33 6 0 0.709270 2.860553 -0.498205 34 6 0 0.124057 4.187002 -0.895353 35 1 0 -0.916063 4.282308 -0.559936 36 1 0 0.686565 5.022578 -0.473955 37 1 0 0.113610 4.299888 -1.985282 38 6 0 2.514819 1.555418 0.745145 39 1 0 1.934399 0.652946 0.533505 40 7 0 -8.055560 -1.701501 0.254701 41 1 0 -8.297879 -2.302943 -0.532296 42 1 0 -8.005409 -2.267286 1.102385 43 1 0 -8.779319 -0.990974 0.367295 44 1 0 -7.096082 -1.228551 0.068456 45 1 0 2.615957 1.612248 1.836741 46 6 0 3.912660 1.408996 0.112794 47 1 0 3.802537 1.370084 -0.974763 48 1 0 4.494945 2.312936 0.336252 49 6 0 4.673354 0.200251 0.593491 50 6 0 5.094094 0.225340 2.036265 51 1 0 4.232015 0.128057 2.705699 52 1 0 5.801653 -0.562980 2.291785 53 1 0 5.568802 1.183445 2.271609 54 6 0 4.937128 -0.801005 -0.262237 55 1 0 4.618664 -0.691564 -1.294772 56 6 0 5.658486 -2.064724 0.038530 57 1 0 5.122929 -2.930540 -0.350201 58 1 0 5.844753 -2.214520 1.101486 59 17 0 7.282888 -2.110292 -0.771112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3668339 0.0685888 0.0613571 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1857.0788979109 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000072 0.000079 0.000047 Rot= 1.000000 0.000007 0.000012 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95982106 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11470408D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359876 -0.001163748 -0.000095135 2 6 0.000111343 0.001702670 -0.000095560 3 6 0.000219386 -0.000831789 0.000486382 4 6 -0.000081048 0.000079378 0.000009166 5 6 -0.000598521 0.000840497 0.000084616 6 6 0.000514162 -0.000893193 0.000525189 7 1 0.000005921 -0.000056963 -0.000079267 8 1 -0.000001217 -0.000012428 -0.000045346 9 1 0.000076469 0.000055175 -0.000011693 10 1 0.000004459 -0.000127475 0.000028126 11 1 -0.000049669 0.000089983 -0.000241968 12 1 -0.000050455 0.000087067 -0.000134234 13 6 -0.001192440 0.000480606 -0.001070616 14 1 0.000053639 0.000226167 0.000454706 15 1 -0.000118665 0.000017194 0.000086904 16 1 0.000325314 0.000379848 0.000013064 17 6 0.000377856 -0.000111813 0.000616477 18 1 -0.000355939 -0.000425628 -0.000100499 19 1 0.000240446 -0.000133162 -0.000078759 20 1 -0.000343181 0.000598973 -0.000132541 21 6 -0.000326064 0.001358150 0.000121522 22 1 0.000625668 -0.000572528 -0.000154316 23 1 -0.000184203 -0.000605392 -0.000238325 24 1 -0.000197878 -0.000109727 0.000225529 25 6 -0.000590006 -0.000636837 -0.000927694 26 1 -0.000139265 0.000032223 0.000073687 27 1 0.000354337 -0.000115017 0.000619205 28 6 0.000357765 -0.000131829 0.000198563 29 1 -0.000041595 -0.000014826 -0.000064710 30 1 -0.000140660 0.000048336 -0.000230416 31 6 0.001591637 -0.000054401 0.000997494 32 1 -0.000019369 -0.000094932 0.000023462 33 6 -0.000640146 -0.000437441 -0.000452909 34 6 -0.000383015 0.000270995 0.000093327 35 1 0.000019738 0.000173600 -0.000187281 36 1 -0.000024994 -0.000129765 0.000093491 37 1 0.000076250 0.000072801 -0.000218869 38 6 -0.000042653 0.000890035 0.000091208 39 1 -0.000115263 -0.000314632 0.000088895 40 7 0.000192826 0.000366536 0.000236064 41 1 -0.000178236 -0.000225516 -0.000315400 42 1 0.000078683 0.000271875 -0.000188580 43 1 0.000283145 -0.000275033 -0.000009907 44 1 -0.000316236 -0.000271629 0.000357320 45 1 -0.000059179 -0.000143317 -0.000483476 46 6 -0.000250685 0.000428812 -0.000027218 47 1 0.000002405 -0.000091429 -0.000217171 48 1 -0.000034540 0.000007604 0.000079130 49 6 0.000483774 -0.000317070 0.000235606 50 6 -0.000338311 -0.000186600 -0.000089012 51 1 0.000147453 0.000044422 -0.000092134 52 1 0.000088505 -0.000097448 0.000008932 53 1 0.000022638 0.000055115 -0.000022890 54 6 0.000835386 -0.000172648 0.001459070 55 1 -0.000564612 0.000079763 -0.001281408 56 6 0.000363591 0.000810716 0.001460848 57 1 -0.000168381 -0.000549560 -0.000180189 58 1 -0.000366251 0.000000484 -0.001145156 59 17 0.000100010 -0.000165248 -0.000155304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702670 RMS 0.000449884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13814 NET REACTION COORDINATE UP TO THIS POINT = 14.93341 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.511243 0.187167 0.318626 2 6 0 -2.042576 0.151939 -0.676047 3 6 0 -2.263231 -1.088666 -0.209874 4 6 0 -3.167550 -2.026729 -0.972083 5 6 0 -4.600400 -2.110242 -0.381994 6 6 0 -5.340899 -0.819329 -0.572203 7 1 0 -2.509454 0.409012 -1.629149 8 1 0 -3.239127 -1.714516 -2.018759 9 1 0 -2.748357 -3.039412 -0.972304 10 1 0 -5.126217 -2.922610 -0.901100 11 1 0 -4.540496 -2.394180 0.672897 12 1 0 -5.625670 -0.603950 -1.605061 13 6 0 -6.114946 1.497729 -0.109700 14 1 0 -6.434441 1.491750 -1.153294 15 1 0 -6.962253 1.784205 0.523839 16 1 0 -5.372977 2.296253 0.005259 17 6 0 -5.082106 0.128539 1.755541 18 1 0 -4.245434 0.818213 1.905912 19 1 0 -5.880573 0.467749 2.424012 20 1 0 -4.747512 -0.858299 2.072721 21 6 0 -1.666373 -1.653798 1.048501 22 1 0 -0.979991 -2.474266 0.807912 23 1 0 -1.109795 -0.918341 1.626026 24 1 0 -2.432888 -2.079125 1.707154 25 6 0 -1.206328 1.241471 -0.086110 26 1 0 -1.840509 2.124183 0.074248 27 1 0 -0.810221 0.967924 0.895973 28 6 0 -0.033050 1.645948 -1.002292 29 1 0 0.636025 0.789093 -1.112933 30 1 0 -0.425923 1.858902 -2.004699 31 6 0 1.809682 2.789016 0.268450 32 1 0 2.268649 3.729060 0.575238 33 6 0 0.709731 2.860145 -0.496981 34 6 0 0.123095 4.187162 -0.896331 35 1 0 -0.925161 4.273496 -0.584276 36 1 0 0.671563 5.022843 -0.456624 37 1 0 0.135838 4.306922 -1.987013 38 6 0 2.514732 1.557015 0.744196 39 1 0 1.933892 0.653312 0.533517 40 7 0 -8.054826 -1.701876 0.254654 41 1 0 -8.294474 -2.311162 -0.527952 42 1 0 -8.007843 -2.259840 1.107130 43 1 0 -8.778582 -0.991436 0.359209 44 1 0 -7.096069 -1.231541 0.072273 45 1 0 2.616585 1.609954 1.834433 46 6 0 3.912129 1.409804 0.112057 47 1 0 3.803546 1.368919 -0.976261 48 1 0 4.494033 2.313798 0.336532 49 6 0 4.674766 0.200410 0.593892 50 6 0 5.095119 0.224314 2.036183 51 1 0 4.233404 0.127382 2.705737 52 1 0 5.802815 -0.564203 2.291627 53 1 0 5.570273 1.182227 2.271694 54 6 0 4.938519 -0.800882 -0.261433 55 1 0 4.612958 -0.693045 -1.295935 56 6 0 5.658701 -2.063927 0.039112 57 1 0 5.124487 -2.931348 -0.352251 58 1 0 5.841916 -2.216394 1.099449 59 17 0 7.283090 -2.111104 -0.771383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667995 0.0685772 0.0613478 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1856.9623614385 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000088 -0.000083 -0.000044 Rot= 1.000000 -0.000003 0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95984305 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11233148D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000808564 0.001191131 0.000086761 2 6 -0.000589295 -0.001687237 -0.000382340 3 6 -0.000099568 0.000674121 -0.000415156 4 6 -0.000032107 0.000232664 0.000137307 5 6 0.000633698 -0.000784298 -0.000081042 6 6 -0.000539987 0.000470595 -0.000434815 7 1 0.000106982 0.000017619 0.000266404 8 1 -0.000022430 0.000007592 -0.000060866 9 1 0.000010792 0.000030369 0.000051579 10 1 0.000078074 0.000159157 0.000078084 11 1 0.000053334 -0.000019914 0.000220418 12 1 0.000031136 0.000020708 -0.000024559 13 6 0.000625416 -0.000461622 0.000645807 14 1 -0.000119981 -0.000155197 -0.000320665 15 1 0.000066572 0.000074339 0.000039130 16 1 -0.000413853 -0.000466871 0.000000225 17 6 -0.000091441 0.000051900 -0.000486277 18 1 0.000205574 0.000020961 -0.000006747 19 1 -0.000231457 0.000039684 0.000109498 20 1 0.000042146 -0.000231784 0.000127784 21 6 -0.000112305 -0.000993381 -0.000317967 22 1 -0.000273076 0.000175358 -0.000002748 23 1 0.000402654 0.000729360 0.000442721 24 1 0.000006800 0.000001901 -0.000059679 25 6 0.000849436 0.001011691 0.000874021 26 1 0.000225064 0.000125196 0.000003256 27 1 -0.000275247 -0.000009105 -0.000561509 28 6 -0.000317937 0.000282241 -0.000047438 29 1 0.000147728 -0.000244493 -0.000020752 30 1 0.000107344 0.000036966 0.000147510 31 6 -0.001224288 0.000524900 -0.000632497 32 1 -0.000003633 0.000020430 -0.000005240 33 6 0.000272190 0.000295527 0.000332400 34 6 0.000073911 -0.000388206 -0.000554987 35 1 0.000219924 0.000085031 -0.000060125 36 1 -0.000098425 -0.000163805 -0.000079476 37 1 0.000081467 0.000063569 0.000707273 38 6 0.000308108 -0.001074308 -0.000162549 39 1 0.000102398 0.000346549 -0.000069564 40 7 -0.000215572 -0.000837685 0.000224897 41 1 0.000109790 0.000228809 -0.000004217 42 1 -0.000037573 -0.000072971 0.000173343 43 1 -0.000252267 0.000325954 -0.000054387 44 1 0.000348731 0.000258817 -0.000308303 45 1 0.000090522 0.000143896 0.000519349 46 6 0.000536197 -0.000376855 -0.000021063 47 1 -0.000003702 0.000093366 0.000267425 48 1 0.000018898 -0.000026185 -0.000110448 49 6 -0.000238706 0.000315181 -0.000118281 50 6 0.000088469 0.000089942 0.000091702 51 1 -0.000004888 0.000016871 -0.000037437 52 1 -0.000019854 -0.000015100 -0.000054983 53 1 0.000027685 0.000034118 0.000053485 54 6 -0.000653903 0.000265281 -0.001188604 55 1 0.000513695 -0.000132379 0.001075029 56 6 -0.000163590 -0.000613093 -0.000862237 57 1 0.000039301 0.000413292 0.000193856 58 1 0.000224527 -0.000068035 0.000623883 59 17 0.000195085 -0.000052562 0.000053809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687237 RMS 0.000397071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13757 NET REACTION COORDINATE UP TO THIS POINT = 15.07098 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.515072 0.188747 0.318650 2 6 0 -2.041531 0.150241 -0.676875 3 6 0 -2.262703 -1.088662 -0.210058 4 6 0 -3.166996 -2.025406 -0.971934 5 6 0 -4.598323 -2.110408 -0.380616 6 6 0 -5.343137 -0.818004 -0.572865 7 1 0 -2.508976 0.408944 -1.628124 8 1 0 -3.239382 -1.712766 -2.018729 9 1 0 -2.747276 -3.037848 -0.972474 10 1 0 -5.124747 -2.922740 -0.897950 11 1 0 -4.537435 -2.392247 0.675307 12 1 0 -5.624981 -0.603362 -1.606432 13 6 0 -6.116594 1.497112 -0.108966 14 1 0 -6.426897 1.494019 -1.156971 15 1 0 -6.972171 1.776616 0.516229 16 1 0 -5.380334 2.297310 0.016561 17 6 0 -5.083074 0.127801 1.754194 18 1 0 -4.233238 0.803282 1.898707 19 1 0 -5.875404 0.482217 2.423902 20 1 0 -4.764196 -0.863491 2.075921 21 6 0 -1.666691 -1.654734 1.048551 22 1 0 -0.989027 -2.481295 0.807635 23 1 0 -1.102125 -0.919487 1.622254 24 1 0 -2.434998 -2.070623 1.710247 25 6 0 -1.205346 1.245134 -0.085951 26 1 0 -1.838301 2.128504 0.072553 27 1 0 -0.811624 0.970591 0.894878 28 6 0 -0.033447 1.646429 -1.002375 29 1 0 0.635652 0.788490 -1.111949 30 1 0 -0.424859 1.859607 -2.004817 31 6 0 1.807830 2.789351 0.268742 32 1 0 2.266034 3.729342 0.576563 33 6 0 0.709032 2.860441 -0.496918 34 6 0 0.123890 4.186330 -0.897405 35 1 0 -0.931140 4.266035 -0.606711 36 1 0 0.658848 5.021583 -0.439673 37 1 0 0.160090 4.316288 -1.985464 38 6 0 2.517422 1.555845 0.745332 39 1 0 1.936829 0.653285 0.534259 40 7 0 -8.057104 -1.703670 0.255883 41 1 0 -8.291840 -2.317342 -0.524167 42 1 0 -8.012633 -2.255346 1.113021 43 1 0 -8.782431 -0.992692 0.351215 44 1 0 -7.097065 -1.231756 0.069951 45 1 0 2.619680 1.612163 1.836948 46 6 0 3.915208 1.409509 0.112604 47 1 0 3.805099 1.370340 -0.975066 48 1 0 4.497712 2.313244 0.336110 49 6 0 4.675097 0.200389 0.593562 50 6 0 5.094978 0.224013 2.035998 51 1 0 4.233191 0.127426 2.705124 52 1 0 5.802282 -0.565124 2.290242 53 1 0 5.570581 1.181787 2.272062 54 6 0 4.938443 -0.800902 -0.261984 55 1 0 4.619011 -0.691922 -1.295266 56 6 0 5.658876 -2.064814 0.038528 57 1 0 5.123072 -2.930596 -0.351032 58 1 0 5.844167 -2.216507 1.100130 59 17 0 7.283708 -2.110969 -0.771426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667827 0.0685558 0.0613299 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1856.8075332015 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000045 0.000021 0.000005 Rot= 1.000000 0.000004 0.000009 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95985269 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11043195D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366048 -0.000942002 -0.000441499 2 6 0.000531161 0.001595494 0.000678856 3 6 0.000064613 0.000005064 0.000167881 4 6 -0.000201354 -0.000195852 -0.000259936 5 6 -0.000571221 0.000944841 0.000092321 6 6 0.000461482 -0.000613836 0.000503916 7 1 -0.000124463 -0.000030500 -0.000376276 8 1 -0.000007140 -0.000069056 0.000121707 9 1 -0.000007790 -0.000043180 -0.000056157 10 1 0.000007293 -0.000169258 -0.000052990 11 1 -0.000035575 0.000074005 -0.000165554 12 1 -0.000080168 0.000038709 -0.000096552 13 6 -0.001067182 -0.000073087 -0.000903683 14 1 0.000210340 -0.000088740 0.000636315 15 1 0.000003833 0.000311779 0.000197701 16 1 0.000192981 0.000208682 0.000133911 17 6 -0.000514349 0.000188463 0.000487688 18 1 -0.000152948 -0.000065760 0.000066826 19 1 0.000461524 -0.000037622 -0.000291812 20 1 -0.000068136 0.000093236 -0.000173358 21 6 0.000286020 0.000541552 0.000006952 22 1 0.000127741 -0.000084830 0.000056780 23 1 -0.000167298 -0.000303929 -0.000187875 24 1 -0.000160397 -0.000132380 0.000205333 25 6 -0.000806680 -0.001222054 -0.000746483 26 1 -0.000194995 0.000028905 0.000045907 27 1 0.000276415 -0.000063731 0.000456256 28 6 0.000671620 0.000004280 -0.000084189 29 1 -0.000113092 0.000170583 -0.000022666 30 1 -0.000085530 -0.000008456 -0.000104671 31 6 0.000737361 -0.000794568 0.000440906 32 1 0.000009281 0.000077120 0.000034651 33 6 0.000122183 -0.000341984 0.000130750 34 6 -0.000052132 0.000606216 0.000044098 35 1 0.000318227 0.000013078 -0.000117302 36 1 -0.000162338 -0.000329243 -0.000158211 37 1 -0.000081388 -0.000019598 0.000059162 38 6 -0.000282539 0.001326422 0.000156688 39 1 -0.000090046 -0.000263380 0.000025112 40 7 0.000502861 0.000292485 0.000001679 41 1 -0.000151926 -0.000228247 -0.000107208 42 1 0.000025249 0.000138939 -0.000201405 43 1 0.000079134 -0.000087565 0.000032883 44 1 -0.000383243 -0.000204697 0.000315125 45 1 -0.000096298 -0.000133621 -0.000533514 46 6 -0.000444066 0.000445035 -0.000120603 47 1 0.000016919 -0.000066532 -0.000135037 48 1 -0.000024930 0.000020957 0.000080316 49 6 0.000321474 -0.000258973 0.000047810 50 6 0.000191561 0.000049840 -0.000014345 51 1 -0.000077884 -0.000046644 0.000079721 52 1 -0.000001144 -0.000015096 0.000090925 53 1 -0.000011594 -0.000083121 -0.000024745 54 6 0.000549697 -0.000189602 0.000672234 55 1 -0.000318679 0.000074932 -0.000677011 56 6 0.000230577 0.000412340 0.000520926 57 1 -0.000070347 -0.000314734 -0.000167747 58 1 -0.000129953 0.000015376 -0.000336273 59 17 -0.000028768 -0.000156455 -0.000034234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595494 RMS 0.000359119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13530 NET REACTION COORDINATE UP TO THIS POINT = 15.20628 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.516279 0.186164 0.317858 2 6 0 -2.042671 0.154338 -0.675716 3 6 0 -2.263900 -1.085719 -0.209735 4 6 0 -3.168758 -2.024832 -0.971702 5 6 0 -4.600367 -2.109138 -0.381180 6 6 0 -5.342322 -0.819366 -0.573567 7 1 0 -2.509472 0.411504 -1.628957 8 1 0 -3.241461 -1.713375 -2.018883 9 1 0 -2.749077 -3.037246 -0.971464 10 1 0 -5.125027 -2.923196 -0.899158 11 1 0 -4.539682 -2.390781 0.674463 12 1 0 -5.625215 -0.604200 -1.607205 13 6 0 -6.120789 1.494473 -0.108549 14 1 0 -6.417545 1.495458 -1.159153 15 1 0 -6.984051 1.768581 0.509074 16 1 0 -5.389302 2.298168 0.032125 17 6 0 -5.088042 0.127620 1.754684 18 1 0 -4.229532 0.793318 1.896365 19 1 0 -5.873876 0.498253 2.420833 20 1 0 -4.781782 -0.866657 2.081220 21 6 0 -1.667060 -1.651942 1.048809 22 1 0 -0.998008 -2.486376 0.809016 23 1 0 -1.093396 -0.920222 1.617196 24 1 0 -2.436425 -2.059168 1.717017 25 6 0 -1.204735 1.242716 -0.086136 26 1 0 -1.837611 2.126546 0.074810 27 1 0 -0.809191 0.967819 0.895216 28 6 0 -0.030831 1.647082 -1.002811 29 1 0 0.637531 0.789584 -1.114255 30 1 0 -0.423563 1.861769 -2.004777 31 6 0 1.809493 2.789119 0.270563 32 1 0 2.266734 3.729435 0.579738 33 6 0 0.711268 2.860258 -0.495787 34 6 0 0.127044 4.186453 -0.897724 35 1 0 -0.931159 4.261970 -0.619009 36 1 0 0.655062 5.019974 -0.430696 37 1 0 0.175396 4.321225 -1.984960 38 6 0 2.515808 1.557574 0.744535 39 1 0 1.935314 0.654204 0.532908 40 7 0 -8.052989 -1.705497 0.255969 41 1 0 -8.286897 -2.325986 -0.519946 42 1 0 -8.010331 -2.250964 1.116874 43 1 0 -8.779954 -0.994557 0.345286 44 1 0 -7.095159 -1.233336 0.072343 45 1 0 2.617990 1.609491 1.834609 46 6 0 3.913457 1.410788 0.111459 47 1 0 3.803946 1.370539 -0.976441 48 1 0 4.496006 2.314565 0.335006 49 6 0 4.676200 0.200803 0.593216 50 6 0 5.095713 0.224806 2.036139 51 1 0 4.233141 0.129076 2.704740 52 1 0 5.802096 -0.564968 2.291911 53 1 0 5.572021 1.181765 2.272493 54 6 0 4.940386 -0.800930 -0.262127 55 1 0 4.619557 -0.693027 -1.296735 56 6 0 5.659871 -2.064795 0.038750 57 1 0 5.124279 -2.931366 -0.351761 58 1 0 5.843966 -2.217231 1.099607 59 17 0 7.283730 -2.112506 -0.771850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667623 0.0685424 0.0613195 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1856.8554509999 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000030 -0.000021 0.000027 Rot= 1.000000 0.000007 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95985452 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11052235D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489873 0.000317028 0.000274601 2 6 -0.000488127 -0.001290670 -0.000795282 3 6 -0.000213482 -0.000260278 -0.000207087 4 6 0.000369022 0.000578603 0.000074339 5 6 0.000273665 -0.000857273 -0.000019799 6 6 -0.000525177 0.000572924 -0.000331898 7 1 0.000131058 0.000036420 0.000332711 8 1 0.000081371 -0.000000934 0.000146498 9 1 0.000089174 0.000035404 0.000020787 10 1 0.000059214 0.000218965 0.000171492 11 1 0.000012041 -0.000025229 0.000091917 12 1 0.000069870 -0.000008804 0.000143192 13 6 0.000070167 0.000336756 -0.000049547 14 1 -0.000139779 0.000082198 -0.000087363 15 1 0.000049010 -0.000063941 0.000046676 16 1 -0.000248526 -0.000342661 -0.000195906 17 6 0.000732053 -0.000242027 -0.000062432 18 1 -0.000144263 -0.000360511 -0.000047414 19 1 -0.000366770 -0.000101752 0.000166197 20 1 -0.000153603 0.000437771 0.000000465 21 6 -0.000356333 -0.000270547 0.000282165 22 1 -0.000015204 0.000175962 0.000013640 23 1 -0.000081569 -0.000096284 -0.000087080 24 1 0.000357924 0.000256514 -0.000357971 25 6 0.000808488 0.001283588 0.000417566 26 1 0.000287362 -0.000012794 0.000022366 27 1 -0.000090598 0.000012956 -0.000281562 28 6 -0.000580696 -0.000158624 0.000064175 29 1 0.000097421 -0.000155990 -0.000024677 30 1 0.000035030 -0.000022906 0.000077395 31 6 -0.000377229 0.000756494 -0.000067033 32 1 -0.000015095 -0.000076737 -0.000047106 33 6 -0.000215908 0.000039226 -0.000096946 34 6 0.000014217 0.000114689 -0.000198553 35 1 0.000153386 0.000069851 -0.000024440 36 1 0.000015774 0.000128655 0.000011145 37 1 -0.000095185 -0.000095940 0.000187437 38 6 0.000601080 -0.001124859 -0.000185974 39 1 0.000049841 0.000158735 -0.000069959 40 7 -0.001197605 -0.000115436 0.000077974 41 1 0.000263728 0.000309542 0.000239132 42 1 -0.000011052 -0.000000818 0.000035253 43 1 0.000393305 -0.000424160 -0.000036128 44 1 0.000416739 0.000077916 -0.000288299 45 1 0.000125773 0.000117915 0.000616055 46 6 0.000504404 -0.000495922 0.000218127 47 1 -0.000008079 -0.000020489 0.000030071 48 1 -0.000039194 -0.000004497 0.000006514 49 6 -0.000234150 0.000236269 -0.000306080 50 6 -0.000018181 -0.000208983 -0.000086771 51 1 0.000020620 -0.000009876 -0.000000185 52 1 -0.000086629 0.000050297 -0.000040227 53 1 0.000052611 0.000136194 -0.000028381 54 6 -0.000201580 0.000398806 -0.000108664 55 1 0.000019780 0.000044509 0.000323171 56 6 -0.000098657 -0.000238218 -0.000220542 57 1 0.000018770 0.000215302 0.000084470 58 1 0.000064008 0.000000950 0.000216725 59 17 0.000255639 -0.000113278 -0.000038952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290670 RMS 0.000313532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13401 NET REACTION COORDINATE UP TO THIS POINT = 15.34029 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.520192 0.186672 0.318339 2 6 0 -2.041130 0.152952 -0.677144 3 6 0 -2.262782 -1.086156 -0.210245 4 6 0 -3.167314 -2.021917 -0.972154 5 6 0 -4.598742 -2.109604 -0.379897 6 6 0 -5.344908 -0.819130 -0.572779 7 1 0 -2.508834 0.412353 -1.628255 8 1 0 -3.240234 -1.706970 -2.017510 9 1 0 -2.746013 -3.033811 -0.975542 10 1 0 -5.123629 -2.923563 -0.896381 11 1 0 -4.536912 -2.390300 0.676058 12 1 0 -5.625903 -0.605034 -1.606595 13 6 0 -6.127149 1.494080 -0.109569 14 1 0 -6.418888 1.497194 -1.162140 15 1 0 -6.996698 1.759703 0.503430 16 1 0 -5.401469 2.300338 0.037557 17 6 0 -5.088586 0.127639 1.754713 18 1 0 -4.219360 0.778429 1.892125 19 1 0 -5.870428 0.511290 2.420374 20 1 0 -4.798410 -0.869196 2.085305 21 6 0 -1.666821 -1.652289 1.048730 22 1 0 -1.005919 -2.493445 0.809684 23 1 0 -1.084144 -0.923652 1.611743 24 1 0 -2.437759 -2.047972 1.719799 25 6 0 -1.202976 1.245515 -0.086517 26 1 0 -1.834308 2.129701 0.073996 27 1 0 -0.808324 0.969650 0.894251 28 6 0 -0.030186 1.646031 -1.002516 29 1 0 0.638343 0.787733 -1.112244 30 1 0 -0.420866 1.859608 -2.005077 31 6 0 1.809730 2.790178 0.271602 32 1 0 2.266493 3.730412 0.580836 33 6 0 0.711476 2.860401 -0.495487 34 6 0 0.128235 4.187138 -0.900099 35 1 0 -0.931749 4.261829 -0.630985 36 1 0 0.651857 5.020877 -0.428168 37 1 0 0.184439 4.321513 -1.987229 38 6 0 2.519593 1.556927 0.746463 39 1 0 1.939030 0.654048 0.535189 40 7 0 -8.059354 -1.707652 0.256667 41 1 0 -8.288318 -2.328795 -0.518688 42 1 0 -8.016805 -2.251881 1.118267 43 1 0 -8.785567 -0.998184 0.343897 44 1 0 -7.099419 -1.236312 0.072195 45 1 0 2.622349 1.611905 1.837819 46 6 0 3.916819 1.410177 0.113012 47 1 0 3.806628 1.370524 -0.974857 48 1 0 4.499374 2.314024 0.336977 49 6 0 4.676665 0.200821 0.593365 50 6 0 5.097504 0.223436 2.035688 51 1 0 4.235548 0.128086 2.705522 52 1 0 5.802701 -0.567003 2.291025 53 1 0 5.575314 1.180345 2.270862 54 6 0 4.939945 -0.799911 -0.262388 55 1 0 4.616276 -0.690188 -1.295601 56 6 0 5.659723 -2.064293 0.037748 57 1 0 5.123811 -2.929784 -0.353292 58 1 0 5.843849 -2.216853 1.099037 59 17 0 7.284687 -2.112625 -0.771916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667108 0.0684975 0.0612837 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1856.4465441305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000052 -0.000021 -0.000028 Rot= 1.000000 0.000008 0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95985775 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11091425D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049986 0.000095578 -0.000157702 2 6 0.000476661 0.001053660 0.000598757 3 6 0.000305165 0.000383472 0.000305741 4 6 -0.000342392 -0.000547876 0.000114309 5 6 -0.000101139 0.000626887 -0.000035259 6 6 0.000316098 -0.000589344 0.000177184 7 1 -0.000089579 -0.000059666 -0.000273858 8 1 -0.000148577 0.000004137 -0.000306836 9 1 -0.000111446 -0.000012642 -0.000015910 10 1 0.000028386 -0.000113853 -0.000074776 11 1 0.000030771 0.000026295 -0.000022114 12 1 -0.000140780 0.000040749 -0.000134349 13 6 -0.000679377 -0.000497735 0.000020178 14 1 0.000078794 -0.000129402 0.000244825 15 1 0.000264017 0.000200583 0.000009651 16 1 0.000145805 0.000166434 0.000020943 17 6 -0.001145656 0.000198877 0.000067706 18 1 0.000161313 0.000241310 0.000054488 19 1 0.000523592 -0.000174497 -0.000227179 20 1 0.000052695 -0.000197142 -0.000012754 21 6 0.000221142 0.000064601 -0.000350853 22 1 -0.000105743 0.000135637 0.000097215 23 1 -0.000112419 -0.000009636 -0.000066593 24 1 -0.000111231 -0.000170892 0.000234994 25 6 -0.000368630 -0.000998831 -0.000227292 26 1 -0.000154309 0.000064896 -0.000005688 27 1 0.000059682 0.000011074 0.000126041 28 6 0.000578354 0.000275528 0.000011581 29 1 -0.000057588 0.000175177 0.000044866 30 1 -0.000103712 0.000044570 -0.000154298 31 6 0.000183136 -0.000671709 0.000061421 32 1 0.000019683 0.000063447 0.000001193 33 6 0.000174730 0.000010223 -0.000045186 34 6 0.000489034 -0.000307286 -0.000399047 35 1 -0.000257020 0.000014503 0.000240979 36 1 -0.000001629 0.000033529 -0.000128677 37 1 0.000016578 0.000013068 0.000326676 38 6 -0.000341567 0.000783966 0.000220091 39 1 -0.000061208 -0.000087420 0.000036253 40 7 0.001359854 -0.000310367 0.000263038 41 1 -0.000328051 -0.000301676 -0.000385279 42 1 -0.000036652 -0.000053640 0.000057227 43 1 -0.000607366 0.000569189 -0.000045625 44 1 -0.000324928 0.000048181 0.000103940 45 1 -0.000031943 -0.000109285 -0.000351086 46 6 -0.000330448 0.000572234 -0.000137035 47 1 0.000005520 0.000040179 0.000023137 48 1 -0.000032340 -0.000106488 -0.000034033 49 6 0.000446668 -0.000180908 0.000438619 50 6 -0.000139377 0.000190200 0.000151638 51 1 0.000113934 0.000113412 -0.000118959 52 1 0.000133326 -0.000093528 -0.000050881 53 1 -0.000056585 -0.000097870 0.000074818 54 6 0.000088632 -0.000292525 -0.000278244 55 1 0.000168601 -0.000154643 0.000047167 56 6 0.000011412 0.000173435 -0.000034715 57 1 -0.000050555 -0.000105553 -0.000004361 58 1 -0.000036189 -0.000001041 -0.000110305 59 17 0.000004839 -0.000059573 0.000014218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359854 RMS 0.000293279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13154 NET REACTION COORDINATE UP TO THIS POINT = 15.47182 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.524501 0.184815 0.318423 2 6 0 -2.040869 0.156969 -0.676512 3 6 0 -2.263320 -1.082374 -0.209833 4 6 0 -3.168223 -2.021024 -0.971864 5 6 0 -4.599120 -2.109030 -0.379808 6 6 0 -5.345842 -0.820222 -0.573206 7 1 0 -2.507072 0.415286 -1.629208 8 1 0 -3.243193 -1.707203 -2.018598 9 1 0 -2.747143 -3.032797 -0.974261 10 1 0 -5.122683 -2.924241 -0.896648 11 1 0 -4.537004 -2.389716 0.676036 12 1 0 -5.627614 -0.606765 -1.607253 13 6 0 -6.133287 1.490865 -0.108778 14 1 0 -6.426279 1.492726 -1.160918 15 1 0 -7.001929 1.756139 0.504399 16 1 0 -5.408953 2.299158 0.036086 17 6 0 -5.094815 0.126100 1.754726 18 1 0 -4.223300 0.775701 1.890455 19 1 0 -5.872887 0.513299 2.420754 20 1 0 -4.806240 -0.871177 2.086926 21 6 0 -1.668576 -1.647742 1.049587 22 1 0 -1.016183 -2.496352 0.813136 23 1 0 -1.077668 -0.920787 1.606549 24 1 0 -2.440326 -2.033555 1.727425 25 6 0 -1.201944 1.246426 -0.086320 26 1 0 -1.833089 2.131634 0.072351 27 1 0 -0.808656 0.972270 0.895623 28 6 0 -0.027401 1.646515 -1.002027 29 1 0 0.640478 0.787867 -1.109750 30 1 0 -0.418196 1.858680 -2.005340 31 6 0 1.811932 2.789640 0.272082 32 1 0 2.269473 3.730171 0.579700 33 6 0 0.715045 2.859926 -0.496374 34 6 0 0.133294 4.186272 -0.900959 35 1 0 -0.922898 4.265410 -0.619679 36 1 0 0.664076 5.020109 -0.438743 37 1 0 0.178385 4.317186 -1.987495 38 6 0 2.519778 1.558026 0.748350 39 1 0 1.938828 0.654639 0.539105 40 7 0 -8.059842 -1.711447 0.255816 41 1 0 -8.291085 -2.333819 -0.518990 42 1 0 -8.017644 -2.254080 1.118875 43 1 0 -8.787951 -1.001089 0.341491 44 1 0 -7.102022 -1.238565 0.072113 45 1 0 2.624273 1.612629 1.838783 46 6 0 3.916608 1.411384 0.113038 47 1 0 3.805421 1.371940 -0.974565 48 1 0 4.499857 2.314686 0.335955 49 6 0 4.679048 0.201088 0.593135 50 6 0 5.098623 0.223315 2.035550 51 1 0 4.236593 0.129762 2.704455 52 1 0 5.803905 -0.567825 2.290029 53 1 0 5.576980 1.179533 2.271674 54 6 0 4.942854 -0.799705 -0.263267 55 1 0 4.622581 -0.690237 -1.296995 56 6 0 5.660488 -2.064200 0.036749 57 1 0 5.124084 -2.929432 -0.354578 58 1 0 5.843772 -2.217033 1.098076 59 17 0 7.285085 -2.113908 -0.772306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667188 0.0684548 0.0612509 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1856.3179563778 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000092 -0.000008 0.000023 Rot= 1.000000 0.000019 0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95987720 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10970490D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203101 -0.000270332 -0.000324645 2 6 -0.000052546 -0.000350999 -0.000170453 3 6 -0.000337476 -0.000276278 -0.000289610 4 6 0.000056726 0.000581797 -0.000195462 5 6 -0.000094678 -0.000038152 -0.000046531 6 6 -0.000147292 0.000045901 0.000157710 7 1 0.000024343 -0.000014297 0.000047324 8 1 0.000132335 -0.000119625 0.000374514 9 1 0.000105437 0.000001496 -0.000008616 10 1 0.000070441 0.000106011 0.000087548 11 1 -0.000002817 0.000025137 0.000060445 12 1 -0.000008835 0.000061824 0.000039891 13 6 -0.000429216 -0.000122119 -0.000489702 14 1 0.000046665 -0.000084333 0.000153436 15 1 -0.000095642 0.000243657 0.000286472 16 1 0.000108920 -0.000047282 0.000046019 17 6 0.000343140 0.000106884 0.000137925 18 1 -0.000152975 -0.000171667 0.000051069 19 1 -0.000192577 -0.000006474 0.000048992 20 1 -0.000012401 0.000082213 -0.000089256 21 6 -0.000018780 -0.000197896 0.000388855 22 1 -0.000086473 0.000247037 0.000076400 23 1 -0.000137780 -0.000177243 -0.000094535 24 1 0.000289118 0.000136869 -0.000311761 25 6 0.000046166 0.000462187 0.000006706 26 1 0.000084937 -0.000038864 0.000027602 27 1 0.000031727 -0.000051038 -0.000009754 28 6 -0.000084438 -0.000159064 -0.000100631 29 1 0.000033917 -0.000025382 -0.000059583 30 1 0.000068083 0.000005597 0.000111800 31 6 0.000082911 0.000073910 0.000083373 32 1 -0.000017449 -0.000006935 -0.000000738 33 6 0.000108583 0.000103771 0.000038955 34 6 0.000206413 -0.000167633 0.000185778 35 1 -0.000517372 0.000105362 0.000157643 36 1 0.000223898 0.000291584 0.000194189 37 1 -0.000011956 -0.000016376 -0.000647818 38 6 0.000334981 -0.000221562 -0.000067830 39 1 0.000050544 0.000019815 -0.000062155 40 7 -0.000771493 0.000208117 0.000288266 41 1 0.000167970 0.000055787 0.000126449 42 1 -0.000056105 0.000076249 -0.000227136 43 1 0.000474461 -0.000466871 -0.000011727 44 1 0.000208211 0.000031634 -0.000180879 45 1 -0.000016603 0.000079975 0.000133862 46 6 0.000271464 -0.000449764 0.000207518 47 1 -0.000019998 -0.000058919 -0.000074758 48 1 -0.000035679 0.000090614 0.000067547 49 6 -0.000271468 0.000154598 -0.000379660 50 6 0.000357005 0.000012335 -0.000065013 51 1 -0.000174184 -0.000107611 0.000153365 52 1 -0.000110826 0.000066263 0.000061975 53 1 0.000044685 0.000028041 -0.000009325 54 6 -0.000145738 0.000501641 0.000224946 55 1 -0.000152742 0.000078017 -0.000225723 56 6 0.000190172 -0.000274365 0.000210475 57 1 -0.000069854 -0.000008172 0.000026933 58 1 0.000005915 -0.000056034 -0.000049365 59 17 0.000259327 -0.000099037 -0.000071315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771493 RMS 0.000199931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13167 NET REACTION COORDINATE UP TO THIS POINT = 15.60349 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.526827 0.184066 0.318303 2 6 0 -2.040356 0.156085 -0.677929 3 6 0 -2.264051 -1.082686 -0.210260 4 6 0 -3.168697 -2.018773 -0.972274 5 6 0 -4.599537 -2.108337 -0.380152 6 6 0 -5.347245 -0.820468 -0.573076 7 1 0 -2.505811 0.414943 -1.630500 8 1 0 -3.241588 -1.704182 -2.017469 9 1 0 -2.746758 -3.030803 -0.975994 10 1 0 -5.122878 -2.923633 -0.897287 11 1 0 -4.537087 -2.389801 0.675675 12 1 0 -5.629488 -0.607369 -1.606896 13 6 0 -6.138103 1.489045 -0.109401 14 1 0 -6.438315 1.485957 -1.159443 15 1 0 -7.001643 1.758825 0.510495 16 1 0 -5.410845 2.296153 0.026885 17 6 0 -5.097667 0.126737 1.755419 18 1 0 -4.240144 0.790346 1.898702 19 1 0 -5.886249 0.496205 2.419937 20 1 0 -4.792809 -0.866436 2.082704 21 6 0 -1.669032 -1.646340 1.051094 22 1 0 -1.014974 -2.492845 0.816464 23 1 0 -1.080547 -0.917660 1.607844 24 1 0 -2.440042 -2.032165 1.727356 25 6 0 -1.201902 1.247825 -0.087104 26 1 0 -1.832933 2.133021 0.069801 27 1 0 -0.810074 0.974570 0.895625 28 6 0 -0.025566 1.646038 -1.000808 29 1 0 0.642693 0.787376 -1.107119 30 1 0 -0.413949 1.856958 -2.004520 31 6 0 1.814352 2.790543 0.272333 32 1 0 2.272846 3.730967 0.578431 33 6 0 0.716993 2.860728 -0.495474 34 6 0 0.134711 4.187169 -0.901809 35 1 0 -0.914874 4.275520 -0.598569 36 1 0 0.680747 5.022678 -0.460033 37 1 0 0.155021 4.303480 -1.992755 38 6 0 2.522368 1.558458 0.749091 39 1 0 1.941352 0.655163 0.540250 40 7 0 -8.062645 -1.713486 0.255847 41 1 0 -8.295135 -2.329539 -0.522433 42 1 0 -8.016464 -2.264018 1.112883 43 1 0 -8.788944 -1.004874 0.351491 44 1 0 -7.104571 -1.239830 0.071438 45 1 0 2.625641 1.614833 1.839748 46 6 0 3.918733 1.410652 0.113884 47 1 0 3.806780 1.371190 -0.973883 48 1 0 4.501864 2.314565 0.337068 49 6 0 4.678542 0.201089 0.593087 50 6 0 5.100204 0.223531 2.035620 51 1 0 4.237714 0.128036 2.705558 52 1 0 5.805000 -0.567268 2.291007 53 1 0 5.578336 1.179914 2.271201 54 6 0 4.941871 -0.799734 -0.263197 55 1 0 4.619574 -0.690333 -1.297172 56 6 0 5.661822 -2.065240 0.037122 57 1 0 5.125065 -2.930689 -0.353391 58 1 0 5.845854 -2.219115 1.097771 59 17 0 7.286389 -2.114124 -0.773041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666344 0.0684142 0.0612186 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.9852956691 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000091 -0.000019 0.000025 Rot= 1.000000 0.000019 -0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95988464 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11085811D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157488 0.000236485 0.000184065 2 6 0.000408528 0.000550575 0.000461847 3 6 0.000390569 0.000486135 0.000514523 4 6 0.000167480 -0.000823550 0.000315855 5 6 0.000011804 -0.000235380 -0.000039828 6 6 -0.000178068 -0.000190374 0.000059268 7 1 -0.000073878 -0.000060201 -0.000145905 8 1 -0.000167087 0.000116945 -0.000454028 9 1 -0.000130798 0.000213521 -0.000000706 10 1 0.000151373 0.000132388 0.000105022 11 1 -0.000000722 0.000078775 -0.000079127 12 1 -0.000078317 0.000074509 -0.000068404 13 6 -0.000567742 -0.000170453 -0.000020006 14 1 -0.000044004 0.000076093 0.000160116 15 1 0.000289006 0.000035391 -0.000140915 16 1 0.000074378 0.000057261 -0.000038815 17 6 -0.001055037 -0.000187344 -0.000292572 18 1 0.000615755 0.000526375 -0.000019131 19 1 0.000083871 -0.000091350 0.000087788 20 1 0.000047807 -0.000363461 0.000115939 21 6 -0.000180509 0.000598432 -0.000533669 22 1 0.000266446 -0.000268914 -0.000112063 23 1 -0.000050107 -0.000031769 -0.000056669 24 1 -0.000352072 -0.000228134 0.000261322 25 6 -0.000089740 -0.000495042 -0.000198903 26 1 -0.000076618 0.000035880 -0.000033194 27 1 -0.000010602 -0.000080431 0.000047823 28 6 0.000278384 0.000190489 0.000301941 29 1 -0.000032674 0.000010054 0.000073475 30 1 -0.000109536 0.000140243 -0.000301972 31 6 0.000193082 -0.000183365 -0.000069497 32 1 0.000028652 0.000059286 0.000030470 33 6 -0.000146779 -0.000006915 -0.000333831 34 6 0.000207720 -0.000597057 -0.000786302 35 1 -0.000416567 0.000141811 0.000188871 36 1 0.000071458 0.000126250 -0.000038113 37 1 0.000188071 0.000131787 0.000710878 38 6 -0.000136183 0.000203906 0.000092783 39 1 -0.000044086 -0.000008901 -0.000022573 40 7 0.000969905 -0.000074449 0.000208945 41 1 -0.000265654 -0.000245108 -0.000527623 42 1 0.000030763 -0.000134840 0.000337129 43 1 -0.000524334 0.000419942 -0.000059785 44 1 -0.000091744 -0.000023212 0.000044403 45 1 0.000100405 -0.000058930 0.000009813 46 6 -0.000268158 0.000644394 -0.000172414 47 1 0.000020095 0.000031239 0.000065199 48 1 -0.000067514 -0.000225857 -0.000062907 49 6 0.000753006 -0.000538036 0.000371580 50 6 -0.000566361 -0.000096243 0.000156586 51 1 0.000377228 0.000165619 -0.000275766 52 1 0.000127154 -0.000110389 -0.000102472 53 1 -0.000032668 0.000045863 0.000049092 54 6 0.000301103 -0.000477774 0.000021495 55 1 0.000126898 -0.000106060 0.000283360 56 6 -0.000371156 0.000481840 -0.000443549 57 1 0.000004173 0.000032636 -0.000082807 58 1 0.000034076 0.000131004 0.000225465 59 17 -0.000032985 -0.000061592 0.000028493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055037 RMS 0.000286390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14274 NET REACTION COORDINATE UP TO THIS POINT = 15.74624 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.527744 0.183900 0.318463 2 6 0 -2.040312 0.159001 -0.677056 3 6 0 -2.264384 -1.079489 -0.209407 4 6 0 -3.167410 -2.019569 -0.971950 5 6 0 -4.599086 -2.109790 -0.380665 6 6 0 -5.348246 -0.821215 -0.573086 7 1 0 -2.504744 0.416415 -1.630934 8 1 0 -3.242813 -1.706163 -2.018877 9 1 0 -2.746124 -3.031037 -0.973865 10 1 0 -5.121642 -2.923830 -0.899140 11 1 0 -4.538284 -2.391762 0.674781 12 1 0 -5.630856 -0.608413 -1.606798 13 6 0 -6.138177 1.489396 -0.110047 14 1 0 -6.452384 1.482524 -1.155723 15 1 0 -6.990944 1.767654 0.518594 16 1 0 -5.404961 2.293528 0.009684 17 6 0 -5.098837 0.125365 1.754921 18 1 0 -4.253532 0.807239 1.901040 19 1 0 -5.893540 0.474382 2.423540 20 1 0 -4.773589 -0.863898 2.076456 21 6 0 -1.672287 -1.642641 1.051185 22 1 0 -1.008299 -2.482406 0.817440 23 1 0 -1.093487 -0.911453 1.613185 24 1 0 -2.442466 -2.038356 1.723478 25 6 0 -1.202483 1.248870 -0.086962 26 1 0 -1.834293 2.134407 0.067339 27 1 0 -0.812481 0.976789 0.896756 28 6 0 -0.025897 1.645742 -1.000667 29 1 0 0.641656 0.786310 -1.103720 30 1 0 -0.414358 1.854747 -2.005742 31 6 0 1.815260 2.790050 0.269915 32 1 0 2.274493 3.730646 0.574767 33 6 0 0.717367 2.859993 -0.497719 34 6 0 0.133389 4.186051 -0.900057 35 1 0 -0.912227 4.279402 -0.580370 36 1 0 0.687609 5.021979 -0.467644 37 1 0 0.142025 4.302925 -1.988648 38 6 0 2.522870 1.558382 0.749296 39 1 0 1.941661 0.654955 0.541789 40 7 0 -8.062341 -1.715322 0.255703 41 1 0 -8.299838 -2.328041 -0.524723 42 1 0 -8.013458 -2.269082 1.111740 43 1 0 -8.789024 -1.006027 0.356156 44 1 0 -7.104881 -1.241345 0.069775 45 1 0 2.627646 1.616585 1.840128 46 6 0 3.919503 1.410856 0.114195 47 1 0 3.808152 1.370819 -0.973502 48 1 0 4.502818 2.313780 0.337226 49 6 0 4.682749 0.200243 0.593907 50 6 0 5.101909 0.221830 2.036037 51 1 0 4.240269 0.127671 2.704791 52 1 0 5.808067 -0.568320 2.290452 53 1 0 5.578978 1.178867 2.272502 54 6 0 4.945319 -0.799499 -0.263122 55 1 0 4.622595 -0.688653 -1.296180 56 6 0 5.660400 -2.063452 0.035641 57 1 0 5.124013 -2.928260 -0.356493 58 1 0 5.843764 -2.215864 1.097566 59 17 0 7.285336 -2.114883 -0.772589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666960 0.0684055 0.0612123 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1856.0548296648 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000030 0.000053 0.000026 Rot= 1.000000 -0.000015 -0.000002 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95988494 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11335122D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305360 -0.000267217 -0.000494505 2 6 -0.000293035 -0.000348366 -0.000404050 3 6 -0.000599219 -0.000491033 -0.000554491 4 6 -0.000382423 0.000756029 -0.000183926 5 6 -0.000072119 0.000718294 -0.000088683 6 6 0.000117724 -0.000295099 0.000327764 7 1 0.000051549 -0.000034182 0.000061927 8 1 0.000183705 -0.000121241 0.000436227 9 1 0.000270598 -0.000074533 -0.000002134 10 1 -0.000035060 -0.000197961 -0.000037257 11 1 0.000058074 -0.000028062 0.000096970 12 1 -0.000062694 0.000116332 -0.000116411 13 6 -0.000085100 -0.000418678 -0.000232786 14 1 -0.000035862 -0.000140768 -0.000045160 15 1 -0.000314043 0.000231182 0.000339113 16 1 0.000207462 0.000089561 0.000135337 17 6 0.000323299 0.000383716 0.000255631 18 1 -0.000408811 -0.000374840 0.000056275 19 1 0.000078386 0.000054007 -0.000108766 20 1 -0.000042138 0.000100463 -0.000123101 21 6 0.000277403 -0.000258447 0.000326032 22 1 -0.000010747 -0.000061658 -0.000081597 23 1 0.000293073 0.000332041 0.000318141 24 1 -0.000202898 -0.000124913 -0.000054092 25 6 -0.000189082 0.000605262 0.000105814 26 1 0.000149704 -0.000026493 0.000061549 27 1 0.000094386 -0.000036896 0.000036294 28 6 0.000074005 -0.000064085 -0.000158410 29 1 0.000045965 -0.000035039 -0.000119196 30 1 0.000140048 -0.000003931 0.000226583 31 6 0.000105981 -0.000223128 -0.000028763 32 1 -0.000049725 0.000006095 0.000004286 33 6 0.000279126 -0.000018833 0.000314677 34 6 -0.000068672 0.000465024 0.000966118 35 1 0.000288376 -0.000018551 -0.000339147 36 1 -0.000097113 -0.000280336 0.000065781 37 1 -0.000153636 0.000009357 -0.000838012 38 6 0.000211618 0.000318531 0.000070833 39 1 0.000004028 -0.000056547 0.000007877 40 7 -0.000185442 -0.000121695 0.000449114 41 1 0.000068516 0.000004084 0.000043855 42 1 -0.000047423 0.000269573 -0.000467786 43 1 0.000255867 -0.000211107 -0.000016787 44 1 0.000001921 -0.000019933 0.000022991 45 1 -0.000115005 -0.000034598 -0.000245712 46 6 0.000417262 -0.000718431 0.000174446 47 1 0.000011888 0.000005138 0.000018847 48 1 0.000048547 0.000240419 0.000021220 49 6 -0.000857557 0.000877489 -0.000187479 50 6 0.000615843 0.000366644 -0.000022430 51 1 -0.000378510 -0.000173536 0.000256339 52 1 -0.000036946 -0.000015901 0.000088579 53 1 0.000042141 -0.000112424 -0.000012916 54 6 -0.000707696 0.000843229 -0.000534548 55 1 -0.000001950 0.000019759 -0.000130469 56 6 0.000840094 -0.001091607 0.000782303 57 1 -0.000138860 -0.000038515 0.000127104 58 1 -0.000093718 -0.000174787 -0.000415712 59 17 0.000414257 -0.000098857 -0.000153698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091607 RMS 0.000309323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13636 NET REACTION COORDINATE UP TO THIS POINT = 15.88259 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.529440 0.183112 0.317877 2 6 0 -2.040957 0.157981 -0.678781 3 6 0 -2.265850 -1.080356 -0.209609 4 6 0 -3.168673 -2.018287 -0.972072 5 6 0 -4.599844 -2.108325 -0.381644 6 6 0 -5.348834 -0.821240 -0.573638 7 1 0 -2.504341 0.414746 -1.633047 8 1 0 -3.240968 -1.705361 -2.018022 9 1 0 -2.745662 -3.030049 -0.974227 10 1 0 -5.122001 -2.923893 -0.900039 11 1 0 -4.538308 -2.391238 0.673830 12 1 0 -5.633656 -0.607655 -1.606763 13 6 0 -6.140844 1.487491 -0.109947 14 1 0 -6.464653 1.476269 -1.152941 15 1 0 -6.987782 1.770807 0.525666 16 1 0 -5.404332 2.290817 -0.000289 17 6 0 -5.101843 0.125860 1.754984 18 1 0 -4.273104 0.824916 1.908599 19 1 0 -5.905368 0.454469 2.423191 20 1 0 -4.756057 -0.858257 2.070867 21 6 0 -1.672520 -1.642004 1.053254 22 1 0 -0.998007 -2.471688 0.818903 23 1 0 -1.105743 -0.905842 1.621794 24 1 0 -2.441525 -2.050441 1.717929 25 6 0 -1.203672 1.250966 -0.087808 26 1 0 -1.834608 2.136708 0.064821 27 1 0 -0.814273 0.980089 0.896792 28 6 0 -0.024620 1.647019 -0.999351 29 1 0 0.642881 0.787832 -1.103630 30 1 0 -0.411313 1.857000 -2.004161 31 6 0 1.817275 2.790580 0.270177 32 1 0 2.276973 3.731211 0.574271 33 6 0 0.718550 2.861043 -0.495600 34 6 0 0.134792 4.187176 -0.899624 35 1 0 -0.908589 4.284909 -0.575854 36 1 0 0.694113 5.022160 -0.473684 37 1 0 0.133902 4.297082 -1.991598 38 6 0 2.524195 1.559518 0.748376 39 1 0 1.943081 0.655700 0.540410 40 7 0 -8.061166 -1.716537 0.256647 41 1 0 -8.300221 -2.327668 -0.524574 42 1 0 -8.011067 -2.272807 1.109852 43 1 0 -8.787146 -1.007183 0.360599 44 1 0 -7.104177 -1.242299 0.070835 45 1 0 2.627251 1.615574 1.838316 46 6 0 3.920632 1.410599 0.113750 47 1 0 3.809226 1.370939 -0.973879 48 1 0 4.503996 2.314417 0.336476 49 6 0 4.679317 0.201076 0.593436 50 6 0 5.101784 0.223028 2.035887 51 1 0 4.240317 0.125221 2.706189 52 1 0 5.809102 -0.566463 2.289426 53 1 0 5.578095 1.179906 2.271961 54 6 0 4.942331 -0.800523 -0.263043 55 1 0 4.622639 -0.691287 -1.297034 56 6 0 5.663705 -2.067174 0.037404 57 1 0 5.126491 -2.932359 -0.352911 58 1 0 5.846973 -2.221203 1.097755 59 17 0 7.287853 -2.115498 -0.773352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665267 0.0683798 0.0611879 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.7756826197 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000030 -0.000015 -0.000001 Rot= 1.000000 0.000012 -0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95988494 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11498953D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080194 -0.000005002 0.000186554 2 6 0.000321587 0.000292630 0.000582597 3 6 0.000327224 0.000749287 0.000288828 4 6 0.000379960 -0.000670277 0.000146781 5 6 -0.000093137 -0.000536612 -0.000062932 6 6 -0.000314652 0.000035414 -0.000010681 7 1 -0.000034868 -0.000011840 -0.000066388 8 1 -0.000089982 0.000141246 -0.000319910 9 1 -0.000175925 0.000291746 0.000034520 10 1 0.000163973 0.000265882 0.000185262 11 1 -0.000030030 0.000094516 -0.000059906 12 1 0.000063816 -0.000021007 -0.000074319 13 6 -0.000522057 0.000207873 -0.000262417 14 1 0.000019329 0.000015707 0.000098017 15 1 0.000079742 0.000069887 0.000012455 16 1 -0.000051389 -0.000158675 0.000050521 17 6 0.000149999 -0.000128477 0.000013895 18 1 0.000015576 -0.000100073 -0.000035920 19 1 -0.000080007 -0.000007244 0.000035915 20 1 -0.000143251 0.000182339 -0.000022296 21 6 -0.000299481 0.000747084 -0.000587833 22 1 0.000470889 -0.000590562 -0.000226415 23 1 0.000110006 0.000142728 0.000117945 24 1 -0.000484648 -0.000251678 0.000320094 25 6 0.000034575 -0.000641208 -0.000201073 26 1 -0.000171293 0.000102253 0.000005246 27 1 -0.000091763 -0.000099907 -0.000088313 28 6 -0.000107589 -0.000076255 0.000040458 29 1 0.000021279 -0.000150729 0.000085078 30 1 -0.000046361 0.000092611 -0.000194415 31 6 0.000044970 0.000367569 -0.000020003 32 1 0.000001696 0.000006578 0.000019913 33 6 -0.000240109 0.000028815 -0.000236331 34 6 -0.000062534 -0.000157262 -0.000772667 35 1 0.000000356 -0.000066347 0.000063367 36 1 0.000025272 0.000182382 -0.000061362 37 1 0.000268137 0.000108387 0.000847556 38 6 -0.000073459 -0.000500590 -0.000340857 39 1 0.000038465 0.000159236 -0.000053170 40 7 -0.000305555 0.000013908 -0.000088609 41 1 0.000066142 0.000153533 -0.000054109 42 1 0.000002663 -0.000077158 0.000295637 43 1 0.000146132 -0.000200619 -0.000041879 44 1 0.000120508 0.000007390 -0.000072768 45 1 0.000136182 0.000105071 0.000495150 46 6 -0.000312056 0.000762912 -0.000179337 47 1 -0.000025385 0.000006484 -0.000055307 48 1 -0.000025467 -0.000212421 -0.000011092 49 6 0.001110816 -0.001304080 -0.000015868 50 6 -0.000375001 -0.000271771 -0.000074010 51 1 0.000203413 0.000102213 -0.000111620 52 1 -0.000037774 -0.000020607 -0.000100020 53 1 0.000028011 0.000204097 0.000067335 54 6 0.000984278 -0.000750537 0.001016573 55 1 -0.000155571 -0.000013248 -0.000151913 56 6 -0.000959749 0.001289987 -0.000795584 57 1 0.000014428 0.000006985 -0.000150204 58 1 0.000167747 0.000134059 0.000485796 59 17 -0.000127882 -0.000046621 0.000104031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304080 RMS 0.000326693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13418 NET REACTION COORDINATE UP TO THIS POINT = 16.01677 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.530601 0.183518 0.317879 2 6 0 -2.040956 0.160751 -0.677406 3 6 0 -2.266186 -1.077262 -0.209022 4 6 0 -3.167593 -2.017450 -0.972192 5 6 0 -4.599545 -2.108505 -0.381648 6 6 0 -5.349728 -0.821264 -0.573596 7 1 0 -2.503973 0.417326 -1.632076 8 1 0 -3.241340 -1.704178 -2.018942 9 1 0 -2.744938 -3.028484 -0.973617 10 1 0 -5.121662 -2.923365 -0.899848 11 1 0 -4.538236 -2.391531 0.673739 12 1 0 -5.633234 -0.609281 -1.607519 13 6 0 -6.143979 1.487650 -0.110239 14 1 0 -6.472797 1.473999 -1.151388 15 1 0 -6.985739 1.774471 0.530082 16 1 0 -5.405159 2.289224 -0.006678 17 6 0 -5.103447 0.126316 1.755021 18 1 0 -4.289310 0.839908 1.916515 19 1 0 -5.916785 0.434786 2.422722 20 1 0 -4.740686 -0.853098 2.064389 21 6 0 -1.673776 -1.640344 1.052272 22 1 0 -0.983322 -2.457298 0.816266 23 1 0 -1.123709 -0.900331 1.631871 24 1 0 -2.441238 -2.067963 1.707889 25 6 0 -1.203258 1.250160 -0.087432 26 1 0 -1.834819 2.136326 0.065614 27 1 0 -0.814883 0.978173 0.896704 28 6 0 -0.025051 1.645775 -0.999704 29 1 0 0.642245 0.785776 -1.101340 30 1 0 -0.411622 1.854849 -2.005115 31 6 0 1.817542 2.790806 0.269132 32 1 0 2.277063 3.731447 0.573344 33 6 0 0.718398 2.860636 -0.496919 34 6 0 0.135414 4.186644 -0.899911 35 1 0 -0.908402 4.283552 -0.578146 36 1 0 0.692980 5.021611 -0.471040 37 1 0 0.140614 4.301105 -1.988873 38 6 0 2.525396 1.558828 0.748186 39 1 0 1.944221 0.655791 0.540380 40 7 0 -8.062458 -1.719770 0.256802 41 1 0 -8.301363 -2.327622 -0.525225 42 1 0 -8.008555 -2.279584 1.108037 43 1 0 -8.788708 -1.012403 0.366075 44 1 0 -7.106292 -1.243117 0.069048 45 1 0 2.629597 1.617792 1.839491 46 6 0 3.922262 1.410847 0.113555 47 1 0 3.811384 1.370547 -0.974243 48 1 0 4.505743 2.313714 0.336622 49 6 0 4.685395 0.199652 0.593983 50 6 0 5.103205 0.222349 2.036807 51 1 0 4.240418 0.123366 2.704623 52 1 0 5.811374 -0.565982 2.290977 53 1 0 5.576526 1.180628 2.275788 54 6 0 4.947114 -0.800914 -0.262265 55 1 0 4.623269 -0.691420 -1.296163 56 6 0 5.661596 -2.064937 0.036654 57 1 0 5.124131 -2.930097 -0.353705 58 1 0 5.847829 -2.217918 1.098399 59 17 0 7.286397 -2.116039 -0.773370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665678 0.0683602 0.0611739 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.7340869523 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000051 -0.000011 0.000046 Rot= 1.000000 -0.000023 0.000005 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95988511 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11484395D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175871 0.000051763 -0.000292197 2 6 -0.000393546 -0.000533253 -0.000415432 3 6 -0.000269774 -0.000342832 -0.000221345 4 6 -0.000306614 0.000446316 -0.000143957 5 6 0.000156571 0.000170966 0.000033587 6 6 -0.000084868 -0.000144385 0.000091628 7 1 -0.000013514 0.000003959 0.000013227 8 1 0.000067483 -0.000082537 0.000246823 9 1 0.000160603 -0.000071861 0.000001006 10 1 0.000059380 -0.000052549 -0.000022755 11 1 -0.000002771 0.000073752 -0.000024323 12 1 -0.000079012 0.000130504 0.000059215 13 6 -0.000036187 -0.000246746 -0.000053114 14 1 -0.000108751 0.000033015 0.000004727 15 1 -0.000141879 0.000022336 0.000025496 16 1 0.000076319 0.000062871 0.000007387 17 6 -0.000833099 -0.000029663 0.000164699 18 1 0.000121322 0.000096172 -0.000095879 19 1 0.000500063 -0.000121066 -0.000153667 20 1 -0.000038432 -0.000081895 0.000177500 21 6 -0.000087296 0.000134670 0.000200887 22 1 0.000186817 -0.000278867 -0.000165023 23 1 0.000218671 0.000172925 0.000234793 24 1 -0.000134605 -0.000042589 -0.000016249 25 6 -0.000192018 0.000919404 0.000144085 26 1 0.000238705 -0.000097613 0.000029051 27 1 0.000182526 -0.000047734 0.000161592 28 6 0.000257438 0.000085549 0.000107164 29 1 -0.000009456 0.000072610 -0.000106258 30 1 0.000030095 -0.000022487 0.000023295 31 6 0.000050348 -0.000391773 -0.000095239 32 1 -0.000017798 0.000002419 -0.000003117 33 6 0.000391748 -0.000403697 0.000268462 34 6 0.000151051 0.000338415 0.000601272 35 1 -0.000182497 -0.000047231 -0.000096199 36 1 0.000004788 -0.000020723 0.000139459 37 1 -0.000064967 0.000028849 -0.000794833 38 6 0.000273092 0.000623844 0.000357662 39 1 -0.000092725 -0.000194509 0.000038191 40 7 0.000807420 0.000287907 0.000909506 41 1 -0.000368296 -0.000522305 -0.000923502 42 1 0.000045279 0.000170633 -0.000057227 43 1 -0.000264474 0.000129357 -0.000062999 44 1 -0.000075564 -0.000149116 0.000186582 45 1 -0.000098264 -0.000151255 -0.000522489 46 6 0.000526294 -0.000881499 0.000194545 47 1 0.000003454 0.000004161 0.000056380 48 1 0.000049746 0.000188154 0.000011767 49 6 -0.001093656 0.001365215 -0.000078772 50 6 0.000224186 0.000094515 0.000113153 51 1 -0.000014995 -0.000075988 -0.000032836 52 1 0.000049510 -0.000044446 0.000124347 53 1 0.000000120 -0.000134125 -0.000113751 54 6 -0.000981766 0.000885741 -0.001070222 55 1 0.000210574 0.000036732 0.000512691 56 6 0.001186803 -0.001294983 0.001041090 57 1 0.000002893 0.000054418 0.000044379 58 1 -0.000269023 0.000010043 -0.000611430 59 17 0.000198422 -0.000189490 -0.000152836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365215 RMS 0.000353888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13336 NET REACTION COORDINATE UP TO THIS POINT = 16.15013 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.532223 0.182549 0.317522 2 6 0 -2.041687 0.160760 -0.677938 3 6 0 -2.267028 -1.077122 -0.208688 4 6 0 -3.167868 -2.016896 -0.972127 5 6 0 -4.599386 -2.108764 -0.382152 6 6 0 -5.350673 -0.821859 -0.573987 7 1 0 -2.505359 0.417817 -1.632082 8 1 0 -3.240759 -1.703289 -2.018125 9 1 0 -2.743773 -3.027772 -0.974009 10 1 0 -5.120310 -2.923982 -0.901094 11 1 0 -4.539157 -2.391118 0.673255 12 1 0 -5.635806 -0.609041 -1.606782 13 6 0 -6.145965 1.486119 -0.110565 14 1 0 -6.482993 1.470942 -1.149265 15 1 0 -6.984732 1.774205 0.532983 16 1 0 -5.406572 2.287924 -0.014815 17 6 0 -5.106669 0.125488 1.755014 18 1 0 -4.303296 0.851909 1.918187 19 1 0 -5.921045 0.420012 2.424589 20 1 0 -4.729262 -0.849059 2.063359 21 6 0 -1.674786 -1.639210 1.053743 22 1 0 -0.966387 -2.440733 0.815893 23 1 0 -1.143787 -0.894623 1.645417 24 1 0 -2.440056 -2.087802 1.697165 25 6 0 -1.203608 1.252941 -0.087191 26 1 0 -1.833519 2.139308 0.065829 27 1 0 -0.813980 0.980564 0.897002 28 6 0 -0.024104 1.647147 -0.998813 29 1 0 0.642308 0.787039 -1.101565 30 1 0 -0.410204 1.856457 -2.004514 31 6 0 1.819428 2.790342 0.268983 32 1 0 2.279161 3.731134 0.572697 33 6 0 0.720095 2.860584 -0.495879 34 6 0 0.136888 4.187495 -0.899948 35 1 0 -0.911884 4.278671 -0.592351 36 1 0 0.685681 5.021751 -0.459440 37 1 0 0.154879 4.305903 -1.989818 38 6 0 2.526882 1.559680 0.747577 39 1 0 1.945933 0.655735 0.539385 40 7 0 -8.060883 -1.719835 0.257619 41 1 0 -8.300655 -2.334140 -0.522007 42 1 0 -8.009589 -2.273600 1.112906 43 1 0 -8.787955 -1.010903 0.360570 44 1 0 -7.103965 -1.246399 0.071060 45 1 0 2.630017 1.615402 1.837468 46 6 0 3.923599 1.410513 0.113635 47 1 0 3.812646 1.370854 -0.974041 48 1 0 4.507550 2.313908 0.336263 49 6 0 4.681129 0.201056 0.593617 50 6 0 5.103264 0.221698 2.035763 51 1 0 4.242849 0.121212 2.705641 52 1 0 5.813068 -0.565782 2.288969 53 1 0 5.576656 1.179938 2.272637 54 6 0 4.944038 -0.800070 -0.263108 55 1 0 4.623801 -0.689435 -1.295891 56 6 0 5.664406 -2.066395 0.036881 57 1 0 5.127475 -2.930860 -0.355270 58 1 0 5.845712 -2.219728 1.097365 59 17 0 7.287926 -2.117024 -0.773213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665007 0.0683446 0.0611587 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.6283230792 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000003 0.000018 -0.000038 Rot= 1.000000 -0.000007 -0.000000 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95988598 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11510717D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231303 -0.000170479 -0.000072418 2 6 0.000128605 0.000506580 0.000365825 3 6 0.000004586 0.000358485 0.000014404 4 6 0.000130526 -0.000047624 0.000147786 5 6 -0.000147562 0.000261622 -0.000145361 6 6 0.000071617 -0.000263288 0.000280571 7 1 0.000030513 -0.000049449 -0.000051832 8 1 -0.000017160 0.000017900 -0.000158066 9 1 -0.000030308 0.000086810 0.000013801 10 1 -0.000001951 -0.000020052 0.000066374 11 1 0.000057262 -0.000043062 0.000071897 12 1 -0.000015328 0.000062025 -0.000298210 13 6 -0.000667476 -0.000138479 -0.000295555 14 1 0.000131281 -0.000124163 -0.000003140 15 1 -0.000043235 0.000176653 0.000209946 16 1 0.000139670 0.000063880 0.000155164 17 6 0.000893243 0.000021993 -0.000166954 18 1 -0.000070200 -0.000331359 -0.000034640 19 1 -0.000699873 0.000298304 0.000327091 20 1 -0.000048460 0.000092097 -0.000142202 21 6 0.000121857 -0.000034599 -0.000297880 22 1 0.000004826 -0.000144453 -0.000019340 23 1 0.000129330 0.000192974 0.000107162 24 1 -0.000196846 -0.000111510 0.000148806 25 6 0.000039716 -0.000658596 -0.000029971 26 1 -0.000145093 0.000126154 0.000010640 27 1 -0.000101540 -0.000017059 -0.000123535 28 6 -0.000174372 -0.000073203 -0.000255828 29 1 0.000078800 -0.000175332 0.000021045 30 1 0.000044077 0.000057492 0.000079507 31 6 0.000131551 0.000358019 0.000142527 32 1 -0.000031667 -0.000008217 0.000012635 33 6 -0.000322563 0.000363680 -0.000186221 34 6 0.000137951 -0.000359187 -0.000146526 35 1 0.000004922 -0.000076862 0.000011115 36 1 0.000107806 0.000212575 0.000045383 37 1 0.000061332 0.000049717 0.000137627 38 6 -0.000102656 -0.000547450 -0.000435380 39 1 0.000070827 0.000168212 -0.000035284 40 7 -0.000808917 -0.000617658 -0.000038440 41 1 0.000289683 0.000598426 0.000485639 42 1 -0.000089690 0.000038285 -0.000029960 43 1 0.000452760 -0.000345476 -0.000131190 44 1 0.000136709 0.000234260 -0.000256068 45 1 0.000074820 0.000157941 0.000536698 46 6 -0.000494283 0.000955392 -0.000252929 47 1 -0.000021344 -0.000003592 -0.000056183 48 1 -0.000057823 -0.000148333 0.000032454 49 6 0.001227315 -0.001495632 -0.000023147 50 6 0.000112745 0.000048290 -0.000109366 51 1 -0.000247620 0.000030403 0.000210256 52 1 -0.000077624 0.000002727 -0.000178879 53 1 0.000053724 0.000137667 0.000119117 54 6 0.000920524 -0.000507619 0.001177519 55 1 -0.000238628 -0.000049984 -0.000747897 56 6 -0.001099957 0.000962078 -0.000943410 57 1 -0.000117643 -0.000049022 0.000053873 58 1 0.000292147 -0.000082326 0.000632109 59 17 0.000220400 0.000053423 0.000048842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495632 RMS 0.000336315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13287 NET REACTION COORDINATE UP TO THIS POINT = 16.28300 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.534350 0.182661 0.317145 2 6 0 -2.042421 0.163318 -0.677124 3 6 0 -2.267552 -1.075026 -0.208425 4 6 0 -3.167961 -2.015518 -0.972336 5 6 0 -4.599597 -2.107430 -0.382475 6 6 0 -5.351100 -0.821556 -0.574504 7 1 0 -2.505318 0.420031 -1.631690 8 1 0 -3.240762 -1.703106 -2.019086 9 1 0 -2.743667 -3.026459 -0.973331 10 1 0 -5.120632 -2.924023 -0.900173 11 1 0 -4.537872 -2.390256 0.673009 12 1 0 -5.636234 -0.609520 -1.608144 13 6 0 -6.151017 1.485236 -0.110604 14 1 0 -6.480810 1.470814 -1.151389 15 1 0 -6.993263 1.769550 0.529869 16 1 0 -5.414729 2.289237 -0.007828 17 6 0 -5.108253 0.125883 1.754850 18 1 0 -4.308975 0.853539 1.921108 19 1 0 -5.928298 0.414139 2.423294 20 1 0 -4.727109 -0.847192 2.060010 21 6 0 -1.674441 -1.638249 1.053654 22 1 0 -0.955384 -2.428985 0.815062 23 1 0 -1.156864 -0.890654 1.653882 24 1 0 -2.437399 -2.101496 1.689497 25 6 0 -1.202996 1.252636 -0.086826 26 1 0 -1.832175 2.139894 0.067051 27 1 0 -0.813277 0.979652 0.896805 28 6 0 -0.024325 1.647078 -0.999460 29 1 0 0.642290 0.786767 -1.102755 30 1 0 -0.411040 1.857699 -2.004316 31 6 0 1.819059 2.790666 0.269830 32 1 0 2.277988 3.731388 0.574619 33 6 0 0.719821 2.860719 -0.495713 34 6 0 0.138830 4.186955 -0.901106 35 1 0 -0.916818 4.269614 -0.614730 36 1 0 0.674281 5.021630 -0.443641 37 1 0 0.178068 4.313199 -1.989844 38 6 0 2.527180 1.559026 0.747583 39 1 0 1.946003 0.655667 0.539728 40 7 0 -8.063396 -1.722995 0.258650 41 1 0 -8.298527 -2.339505 -0.517949 42 1 0 -8.014207 -2.271162 1.117425 43 1 0 -8.789700 -1.013455 0.354169 44 1 0 -7.107078 -1.247095 0.069713 45 1 0 2.631792 1.616264 1.838609 46 6 0 3.923983 1.411360 0.112888 47 1 0 3.814041 1.371273 -0.974928 48 1 0 4.507315 2.314197 0.337063 49 6 0 4.687044 0.199812 0.593556 50 6 0 5.105471 0.222289 2.036719 51 1 0 4.242670 0.118654 2.704661 52 1 0 5.816299 -0.564164 2.288989 53 1 0 5.575910 1.181583 2.276564 54 6 0 4.948529 -0.801590 -0.262266 55 1 0 4.625884 -0.692894 -1.296804 56 6 0 5.663920 -2.066682 0.037843 57 1 0 5.125147 -2.931925 -0.350480 58 1 0 5.851120 -2.219239 1.099482 59 17 0 7.287933 -2.117405 -0.774102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3664671 0.0683075 0.0611305 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.3455708298 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000071 -0.000038 0.000042 Rot= 1.000000 -0.000007 0.000012 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95989028 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11339566D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097554 -0.000081216 -0.000135897 2 6 -0.000110957 -0.000517828 0.000133610 3 6 -0.000038685 0.000207723 -0.000075094 4 6 0.000184908 0.000013721 -0.000017575 5 6 0.000077291 -0.000392095 0.000019783 6 6 -0.000384723 0.000108729 -0.000016462 7 1 -0.000035924 0.000017044 -0.000025690 8 1 0.000044795 0.000031151 0.000086732 9 1 -0.000036711 0.000177743 0.000025254 10 1 0.000154591 0.000249370 0.000100912 11 1 -0.000051696 0.000114004 -0.000044274 12 1 0.000042512 0.000043246 0.000120666 13 6 -0.000080337 -0.000211099 -0.000132313 14 1 -0.000092386 -0.000000183 -0.000051347 15 1 -0.000226592 0.000087201 0.000146279 16 1 0.000099711 0.000008953 0.000037793 17 6 -0.001192172 -0.000213284 -0.000121846 18 1 0.000492707 0.000558023 0.000064100 19 1 0.000424057 0.000071172 -0.000138369 20 1 0.000060946 -0.000466641 0.000158538 21 6 -0.000345199 0.000440854 -0.000150919 22 1 0.000379744 -0.000411866 -0.000195204 23 1 0.000111908 0.000044515 -0.000011186 24 1 -0.000214948 -0.000018698 0.000126649 25 6 -0.000015872 0.000322148 0.000047461 26 1 0.000032290 0.000001399 0.000033745 27 1 0.000031647 -0.000075250 0.000011125 28 6 0.000196113 -0.000037051 0.000066977 29 1 -0.000045553 0.000024046 -0.000034068 30 1 -0.000021911 0.000009507 -0.000101731 31 6 -0.000007884 -0.000205079 0.000038668 32 1 0.000007592 0.000011538 0.000019578 33 6 0.000312567 -0.000181812 0.000145964 34 6 -0.000177801 0.000321137 -0.000298937 35 1 0.000141281 0.000053943 0.000021392 36 1 -0.000095869 -0.000144744 -0.000169998 37 1 0.000015987 0.000049551 0.000275436 38 6 0.000257934 0.000102944 0.000272634 39 1 -0.000020525 -0.000049369 -0.000016586 40 7 0.000679130 0.000841421 0.000450815 41 1 -0.000254410 -0.000603236 -0.000679396 42 1 0.000029943 -0.000019015 0.000007373 43 1 -0.000244121 -0.000021428 0.000043176 44 1 -0.000048026 -0.000257447 0.000223559 45 1 -0.000067523 -0.000051014 -0.000306458 46 6 0.000733104 -0.000991118 0.000361036 47 1 -0.000045744 0.000026010 0.000014080 48 1 0.000034855 0.000117668 -0.000052972 49 6 -0.000969921 0.001153779 -0.000150370 50 6 -0.000197871 -0.000042904 -0.000025013 51 1 0.000279541 0.000030232 -0.000186608 52 1 0.000076930 -0.000072301 0.000154287 53 1 -0.000026041 -0.000057361 -0.000055992 54 6 -0.000608741 0.000483086 -0.000734116 55 1 0.000185816 0.000023106 0.000655485 56 6 0.000814321 -0.000530016 0.000835619 57 1 0.000090915 0.000039516 -0.000088428 58 1 -0.000254679 0.000131095 -0.000603840 59 17 0.000017237 -0.000263514 -0.000078034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192172 RMS 0.000298326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13210 NET REACTION COORDINATE UP TO THIS POINT = 16.41510 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.537166 0.181269 0.316674 2 6 0 -2.041943 0.164761 -0.675915 3 6 0 -2.268283 -1.072969 -0.208205 4 6 0 -3.167608 -2.012669 -0.973064 5 6 0 -4.598928 -2.107442 -0.382405 6 6 0 -5.351544 -0.822154 -0.575403 7 1 0 -2.505140 0.423003 -1.630099 8 1 0 -3.241357 -1.697774 -2.018758 9 1 0 -2.742863 -3.023014 -0.976741 10 1 0 -5.119374 -2.923789 -0.899744 11 1 0 -4.537097 -2.388592 0.673666 12 1 0 -5.634777 -0.610782 -1.609001 13 6 0 -6.156756 1.482856 -0.110243 14 1 0 -6.477052 1.471155 -1.153917 15 1 0 -7.007533 1.759566 0.523727 16 1 0 -5.426364 2.290471 0.003423 17 6 0 -5.113671 0.125078 1.754618 18 1 0 -4.309641 0.849448 1.918113 19 1 0 -5.927961 0.422608 2.422048 20 1 0 -4.738310 -0.848968 2.064344 21 6 0 -1.677805 -1.636326 1.053671 22 1 0 -0.959100 -2.427505 0.816486 23 1 0 -1.159508 -0.890518 1.653367 24 1 0 -2.440350 -2.097059 1.689636 25 6 0 -1.200878 1.252782 -0.085424 26 1 0 -1.829116 2.140184 0.071659 27 1 0 -0.809716 0.976764 0.896575 28 6 0 -0.023027 1.647352 -0.999800 29 1 0 0.643010 0.787006 -1.104339 30 1 0 -0.411360 1.858467 -2.004308 31 6 0 1.820476 2.790185 0.269582 32 1 0 2.278690 3.730929 0.575406 33 6 0 0.721849 2.860497 -0.496199 34 6 0 0.139548 4.187223 -0.901703 35 1 0 -0.920354 4.262594 -0.629867 36 1 0 0.664212 5.021565 -0.431128 37 1 0 0.196309 4.322444 -1.987751 38 6 0 2.530107 1.558754 0.747224 39 1 0 1.949982 0.655390 0.537236 40 7 0 -8.059071 -1.724079 0.260041 41 1 0 -8.291979 -2.350608 -0.511431 42 1 0 -8.012899 -2.264874 1.123820 43 1 0 -8.788636 -1.015122 0.347117 44 1 0 -7.102569 -1.249580 0.070845 45 1 0 2.632506 1.615658 1.837907 46 6 0 3.927548 1.410641 0.113738 47 1 0 3.816398 1.371827 -0.973947 48 1 0 4.511566 2.313740 0.337259 49 6 0 4.684646 0.200872 0.593346 50 6 0 5.105031 0.221951 2.035865 51 1 0 4.244140 0.120416 2.704919 52 1 0 5.815606 -0.564795 2.289440 53 1 0 5.576769 1.180718 2.274250 54 6 0 4.946816 -0.800307 -0.263060 55 1 0 4.626053 -0.690075 -1.296306 56 6 0 5.664795 -2.066344 0.036858 57 1 0 5.126935 -2.930741 -0.354386 58 1 0 5.847470 -2.220395 1.097044 59 17 0 7.288531 -2.118663 -0.773692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665441 0.0682925 0.0611197 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.4721059503 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000013 0.000042 0.000013 Rot= 1.000000 -0.000017 0.000001 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95989159 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11282072D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471279 -0.000040397 -0.000256203 2 6 -0.000075432 0.000323528 -0.000332930 3 6 -0.000238369 -0.000156927 -0.000035026 4 6 -0.000247140 -0.000076171 -0.000004106 5 6 0.000186271 0.000206352 0.000150811 6 6 -0.000068382 0.000022709 0.000496981 7 1 0.000055972 -0.000039275 0.000010094 8 1 -0.000014735 0.000013459 -0.000074381 9 1 0.000137051 -0.000014785 0.000045391 10 1 0.000051501 -0.000111583 -0.000031140 11 1 0.000004390 0.000025746 -0.000196241 12 1 -0.000119788 0.000194704 -0.000230991 13 6 -0.000494548 -0.000243629 0.000005448 14 1 -0.000109105 0.000044373 -0.000109451 15 1 0.000211573 -0.000058527 -0.000090897 16 1 0.000164942 0.000093031 0.000033312 17 6 0.000653852 -0.000018966 -0.000487630 18 1 0.000336539 0.000055592 -0.000030182 19 1 -0.000967521 0.000300265 0.000584532 20 1 0.000069735 -0.000402051 0.000056945 21 6 0.000294122 0.000180899 -0.000320467 22 1 0.000395767 -0.000625702 -0.000255866 23 1 0.000469994 0.000678598 0.000406177 24 1 -0.000832585 -0.000429279 0.000482231 25 6 0.000052725 0.000235484 -0.000085170 26 1 0.000088301 -0.000001925 -0.000004485 27 1 0.000114196 0.000011278 0.000132214 28 6 -0.000098793 0.000024876 -0.000061608 29 1 0.000026282 -0.000096886 -0.000044421 30 1 0.000065966 -0.000011934 0.000096759 31 6 0.000556129 -0.000203858 0.000282594 32 1 0.000001738 0.000042060 0.000017048 33 6 -0.000317281 0.000127048 -0.000115619 34 6 0.000353384 0.000130650 0.000447753 35 1 0.000132681 0.000055300 -0.000075709 36 1 -0.000090425 -0.000198877 -0.000065740 37 1 -0.000198383 -0.000104109 -0.000282579 38 6 -0.000186608 0.000480480 -0.000170874 39 1 -0.000096587 -0.000157532 0.000053800 40 7 -0.000927766 -0.000121015 -0.000064253 41 1 0.000158965 0.000441221 0.000239526 42 1 0.000072537 0.000114988 0.000017028 43 1 0.000583819 -0.000596363 -0.000140782 44 1 0.000057173 0.000057136 -0.000010593 45 1 0.000023304 -0.000087741 0.000025411 46 6 -0.000763365 0.001080462 -0.000301886 47 1 0.000035115 -0.000012940 -0.000068831 48 1 -0.000099914 -0.000123598 0.000027770 49 6 0.000968376 -0.001079943 0.000182207 50 6 0.000306782 -0.000049534 -0.000005255 51 1 -0.000286962 -0.000035902 0.000181866 52 1 -0.000096028 0.000022441 -0.000136817 53 1 0.000067306 0.000094602 0.000020471 54 6 0.000466139 -0.000203280 0.000561671 55 1 -0.000117980 0.000000651 -0.000392761 56 6 -0.000546688 0.000241444 -0.000736417 57 1 -0.000072117 -0.000001704 -0.000005078 58 1 0.000209736 0.000004900 0.000651890 59 17 0.000165417 0.000000155 0.000014462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080462 RMS 0.000306685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13244 NET REACTION COORDINATE UP TO THIS POINT = 16.54753 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.540126 0.181559 0.316577 2 6 0 -2.041439 0.165350 -0.677462 3 6 0 -2.267773 -1.073050 -0.208244 4 6 0 -3.167638 -2.013382 -0.973027 5 6 0 -4.598143 -2.106590 -0.382988 6 6 0 -5.352568 -0.821523 -0.575159 7 1 0 -2.503245 0.422931 -1.632083 8 1 0 -3.241413 -1.699605 -2.019197 9 1 0 -2.742563 -3.024106 -0.975398 10 1 0 -5.117172 -2.923933 -0.901164 11 1 0 -4.537086 -2.388076 0.672295 12 1 0 -5.637891 -0.608905 -1.608579 13 6 0 -6.160962 1.481942 -0.111078 14 1 0 -6.469982 1.474294 -1.158328 15 1 0 -7.019305 1.750733 0.515189 16 1 0 -5.436335 2.293177 0.015669 17 6 0 -5.114429 0.125389 1.754653 18 1 0 -4.297709 0.835946 1.913873 19 1 0 -5.927117 0.437847 2.421319 20 1 0 -4.755304 -0.853721 2.068226 21 6 0 -1.676602 -1.634749 1.055833 22 1 0 -0.971469 -2.438186 0.821372 23 1 0 -1.143195 -0.890424 1.644833 24 1 0 -2.441305 -2.079222 1.701796 25 6 0 -1.200144 1.255172 -0.086299 26 1 0 -1.827188 2.143040 0.070103 27 1 0 -0.807944 0.980600 0.896475 28 6 0 -0.022044 1.648926 -0.999735 29 1 0 0.643928 0.788618 -1.105487 30 1 0 -0.409975 1.860482 -2.004165 31 6 0 1.821158 2.790416 0.271238 32 1 0 2.278738 3.731124 0.578244 33 6 0 0.722376 2.861175 -0.494714 34 6 0 0.141663 4.187611 -0.901173 35 1 0 -0.921400 4.260765 -0.640173 36 1 0 0.659991 5.021320 -0.423525 37 1 0 0.205777 4.322967 -1.987960 38 6 0 2.528454 1.559369 0.746576 39 1 0 1.947931 0.655311 0.537180 40 7 0 -8.063646 -1.727729 0.260352 41 1 0 -8.291799 -2.357449 -0.508670 42 1 0 -8.018667 -2.262243 1.128694 43 1 0 -8.791629 -1.018365 0.340195 44 1 0 -7.107400 -1.252456 0.072413 45 1 0 2.632303 1.612615 1.836631 46 6 0 3.925415 1.411990 0.112660 47 1 0 3.816775 1.371690 -0.975363 48 1 0 4.508602 2.314558 0.337929 49 6 0 4.688247 0.200032 0.593388 50 6 0 5.107662 0.221555 2.036211 51 1 0 4.245317 0.120345 2.704730 52 1 0 5.817004 -0.565977 2.288982 53 1 0 5.580308 1.180021 2.274713 54 6 0 4.949508 -0.801017 -0.263118 55 1 0 4.626444 -0.690261 -1.296446 56 6 0 5.664965 -2.066893 0.036237 57 1 0 5.126631 -2.931388 -0.354277 58 1 0 5.849696 -2.218908 1.098460 59 17 0 7.289273 -2.119564 -0.773948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3663616 0.0682568 0.0610879 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.0402037646 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000077 -0.000021 0.000015 Rot= 1.000000 0.000014 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95989743 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11139864D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070311 -0.000279244 0.000096799 2 6 0.000385260 -0.000191308 0.000864478 3 6 0.000167257 0.000631326 -0.000089904 4 6 0.000439955 0.000136057 0.000144100 5 6 -0.000521118 0.000022729 -0.000256840 6 6 -0.000174805 -0.000203559 -0.000190430 7 1 -0.000076581 -0.000024879 -0.000147132 8 1 0.000107185 0.000035154 0.000019884 9 1 -0.000054394 0.000252565 0.000027810 10 1 -0.000047614 0.000183777 0.000140557 11 1 0.000059506 -0.000071491 0.000280428 12 1 0.000114231 -0.000089729 0.000060093 13 6 -0.000209734 -0.000027175 0.000017006 14 1 -0.000089504 -0.000008683 0.000026801 15 1 -0.000124029 0.000097798 0.000072711 16 1 0.000082808 -0.000071384 -0.000054236 17 6 -0.001127518 0.000146018 0.000046137 18 1 0.000259179 0.000299846 0.000060051 19 1 0.000534864 0.000006150 -0.000209118 20 1 0.000056321 -0.000367927 0.000007658 21 6 -0.000337755 0.000654997 -0.000608061 22 1 0.000603473 -0.000774538 -0.000420131 23 1 0.000259728 0.000428721 0.000258716 24 1 -0.000648629 -0.000165588 0.000242860 25 6 0.000013756 -0.000721478 0.000037245 26 1 -0.000193695 0.000067823 -0.000001142 27 1 -0.000235784 -0.000028803 -0.000249191 28 6 -0.000013471 -0.000142804 -0.000324031 29 1 -0.000020151 -0.000110385 0.000062075 30 1 0.000053034 0.000094330 -0.000007014 31 6 -0.000471980 0.000508758 -0.000093726 32 1 0.000043496 -0.000014288 0.000002638 33 6 0.000098647 0.000198778 0.000037457 34 6 -0.000299737 0.000038103 -0.000470377 35 1 0.000308417 -0.000010309 0.000097595 36 1 0.000087558 0.000072123 -0.000216186 37 1 0.000005781 0.000110118 0.000462153 38 6 0.000371135 -0.001149807 -0.000153351 39 1 0.000055036 0.000259159 -0.000084736 40 7 0.000759039 -0.000021890 0.000741137 41 1 -0.000094656 -0.000178385 -0.000185238 42 1 -0.000121179 0.000184890 -0.000491218 43 1 -0.000453162 0.000085616 -0.000004011 44 1 0.000021147 -0.000114431 -0.000071572 45 1 0.000061982 0.000157621 0.000492604 46 6 0.000942196 -0.001143417 0.000422604 47 1 -0.000086417 0.000112340 0.000086679 48 1 0.000077122 0.000163983 -0.000094208 49 6 -0.000863785 0.000936953 -0.000249125 50 6 -0.000191793 0.000147577 -0.000087607 51 1 0.000156443 0.000034941 -0.000094641 52 1 0.000101311 -0.000124436 0.000081024 53 1 -0.000002191 -0.000014467 0.000028840 54 6 -0.000327997 0.000443016 -0.000256153 55 1 0.000091431 -0.000086370 0.000090555 56 6 0.000440717 -0.000240417 0.000791280 57 1 -0.000018983 0.000031598 0.000089863 58 1 -0.000174576 -0.000047752 -0.000709577 59 17 0.000152913 -0.000117917 -0.000070882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149807 RMS 0.000328293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13490 NET REACTION COORDINATE UP TO THIS POINT = 16.68243 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.541111 0.180230 0.316650 2 6 0 -2.040542 0.166695 -0.675919 3 6 0 -2.267948 -1.070711 -0.207873 4 6 0 -3.167358 -2.010793 -0.972821 5 6 0 -4.599688 -2.106533 -0.382938 6 6 0 -5.352745 -0.822274 -0.575717 7 1 0 -2.502215 0.423884 -1.631545 8 1 0 -3.240424 -1.696116 -2.018485 9 1 0 -2.742355 -3.021052 -0.976620 10 1 0 -5.119476 -2.923531 -0.900246 11 1 0 -4.536500 -2.388397 0.673115 12 1 0 -5.634468 -0.610844 -1.609569 13 6 0 -6.162436 1.480962 -0.110973 14 1 0 -6.466028 1.475401 -1.159791 15 1 0 -7.025693 1.746357 0.510337 16 1 0 -5.440509 2.293534 0.021509 17 6 0 -5.116879 0.124841 1.754681 18 1 0 -4.283959 0.818777 1.906717 19 1 0 -5.917765 0.459699 2.421324 20 1 0 -4.776441 -0.860017 2.073571 21 6 0 -1.678439 -1.633144 1.054718 22 1 0 -0.991529 -2.453851 0.821178 23 1 0 -1.125752 -0.893829 1.632560 24 1 0 -2.448200 -2.054586 1.711021 25 6 0 -1.199550 1.253112 -0.086025 26 1 0 -1.827851 2.140942 0.070550 27 1 0 -0.809221 0.978346 0.896436 28 6 0 -0.022061 1.648104 -1.000729 29 1 0 0.643928 0.787664 -1.105604 30 1 0 -0.410347 1.860508 -2.004463 31 6 0 1.820410 2.790619 0.271138 32 1 0 2.278242 3.731093 0.578042 33 6 0 0.722359 2.861328 -0.495824 34 6 0 0.141596 4.187806 -0.901668 35 1 0 -0.917009 4.265602 -0.628544 36 1 0 0.667223 5.022147 -0.433765 37 1 0 0.195887 4.320907 -1.987328 38 6 0 2.531002 1.557731 0.748043 39 1 0 1.950808 0.655024 0.537615 40 7 0 -8.061957 -1.728405 0.260661 41 1 0 -8.291022 -2.357587 -0.508682 42 1 0 -8.017320 -2.265919 1.125516 43 1 0 -8.793447 -1.020944 0.342169 44 1 0 -7.106345 -1.252210 0.070696 45 1 0 2.633956 1.615445 1.839776 46 6 0 3.928591 1.410790 0.114078 47 1 0 3.816977 1.372831 -0.973453 48 1 0 4.512091 2.314279 0.337885 49 6 0 4.686778 0.200770 0.593105 50 6 0 5.107585 0.221912 2.035666 51 1 0 4.246085 0.123716 2.705033 52 1 0 5.815423 -0.567178 2.289121 53 1 0 5.582864 1.179318 2.273169 54 6 0 4.948780 -0.800573 -0.263257 55 1 0 4.628184 -0.691763 -1.297855 56 6 0 5.665920 -2.067133 0.037153 57 1 0 5.126778 -2.931372 -0.352561 58 1 0 5.850164 -2.222191 1.097056 59 17 0 7.289665 -2.119420 -0.774378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3664662 0.0682469 0.0610828 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.1460781711 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000010 -0.000010 -0.000011 Rot= 1.000000 0.000006 0.000000 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95991236 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11131279D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619350 0.000236939 -0.000266206 2 6 -0.000449378 -0.000319576 -0.000942519 3 6 -0.000277377 -0.000482259 -0.000105628 4 6 -0.000441359 -0.000023084 0.000107280 5 6 0.000676708 -0.000212474 0.000370848 6 6 -0.000200673 0.000077006 0.000464149 7 1 0.000106817 -0.000013213 0.000254867 8 1 -0.000068935 0.000085454 -0.000160851 9 1 0.000119414 0.000019182 0.000094139 10 1 0.000149482 -0.000029009 -0.000051402 11 1 -0.000100244 0.000126268 -0.000291758 12 1 -0.000174677 0.000249655 -0.000285731 13 6 -0.000266023 -0.000172872 -0.000121615 14 1 -0.000034603 -0.000043796 -0.000029978 15 1 0.000060209 0.000030600 0.000121714 16 1 0.000111301 -0.000021753 0.000008696 17 6 0.000604133 -0.000449789 -0.000315713 18 1 0.000180919 0.000072831 -0.000003007 19 1 -0.000592167 0.000168710 0.000278520 20 1 -0.000098963 0.000019121 0.000033818 21 6 0.000060331 0.000111742 0.000179377 22 1 0.000154336 -0.000256550 -0.000112975 23 1 0.000279860 0.000160486 0.000253278 24 1 -0.000262855 -0.000202941 0.000133399 25 6 0.000109393 0.001135412 -0.000035499 26 1 0.000187783 -0.000105002 0.000007551 27 1 0.000221538 -0.000032979 0.000190966 28 6 0.000094061 0.000116613 0.000394650 29 1 0.000029479 -0.000017127 -0.000079107 30 1 -0.000057077 -0.000049275 -0.000165584 31 6 0.000738419 -0.000866336 0.000258742 32 1 0.000040201 0.000060599 0.000031708 33 6 0.000163343 -0.000293811 0.000116227 34 6 0.000218010 0.000061491 0.000463256 35 1 -0.000392623 0.000014489 0.000086129 36 1 0.000222203 0.000084640 0.000129016 37 1 -0.000096767 -0.000002897 -0.000784141 38 6 -0.000235842 0.001486747 0.000358738 39 1 -0.000191867 -0.000377953 0.000065411 40 7 -0.000645463 0.000679909 -0.000545390 41 1 -0.000021150 -0.000043530 -0.000316613 42 1 0.000187741 -0.000162798 0.000701886 43 1 0.000533821 -0.000514968 -0.000021564 44 1 0.000003484 -0.000017313 0.000211088 45 1 -0.000083638 -0.000247108 -0.000698794 46 6 -0.000701125 0.000975692 -0.000141922 47 1 0.000057320 -0.000076398 -0.000161061 48 1 -0.000136483 -0.000197713 0.000039050 49 6 0.000759430 -0.000855122 0.000087407 50 6 0.000114018 -0.000031339 -0.000027779 51 1 -0.000067034 -0.000010277 0.000048030 52 1 -0.000056494 -0.000002996 -0.000055161 53 1 0.000002209 0.000017550 -0.000009692 54 6 0.000244695 -0.000271304 0.000086509 55 1 0.000033487 0.000061478 0.000350873 56 6 -0.000315540 0.000290443 -0.000648209 57 1 0.000007210 -0.000021447 -0.000182476 58 1 0.000124232 0.000185435 0.000604405 59 17 -0.000007879 -0.000103483 0.000028648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486747 RMS 0.000331305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13769 NET REACTION COORDINATE UP TO THIS POINT = 16.82013 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.543891 0.180538 0.316406 2 6 0 -2.040143 0.165144 -0.677847 3 6 0 -2.267389 -1.072441 -0.208092 4 6 0 -3.167843 -2.011068 -0.972288 5 6 0 -4.598300 -2.106364 -0.382324 6 6 0 -5.353893 -0.821754 -0.575820 7 1 0 -2.502279 0.422954 -1.632165 8 1 0 -3.241971 -1.696140 -2.018473 9 1 0 -2.742295 -3.021431 -0.975603 10 1 0 -5.116925 -2.923376 -0.900846 11 1 0 -4.537486 -2.387513 0.673112 12 1 0 -5.637892 -0.609464 -1.609705 13 6 0 -6.164860 1.480595 -0.110574 14 1 0 -6.467594 1.475298 -1.159602 15 1 0 -7.028010 1.744732 0.510909 16 1 0 -5.443284 2.292846 0.022375 17 6 0 -5.117054 0.123882 1.753759 18 1 0 -4.274650 0.807494 1.901878 19 1 0 -5.914523 0.471344 2.419950 20 1 0 -4.790153 -0.863908 2.076494 21 6 0 -1.678095 -1.634284 1.055695 22 1 0 -1.008964 -2.470594 0.822726 23 1 0 -1.105214 -0.899941 1.621529 24 1 0 -2.451124 -2.035063 1.722517 25 6 0 -1.200138 1.256874 -0.087082 26 1 0 -1.828400 2.144354 0.066567 27 1 0 -0.810433 0.984295 0.896967 28 6 0 -0.020635 1.649260 -0.998947 29 1 0 0.645184 0.788394 -1.102283 30 1 0 -0.406779 1.859270 -2.004557 31 6 0 1.822927 2.790110 0.271636 32 1 0 2.281707 3.730756 0.577527 33 6 0 0.724552 2.861461 -0.494655 34 6 0 0.143112 4.188373 -0.901354 35 1 0 -0.910766 4.273552 -0.609428 36 1 0 0.681824 5.023739 -0.450224 37 1 0 0.176526 4.310772 -1.990718 38 6 0 2.529192 1.559282 0.747427 39 1 0 1.948715 0.655165 0.537560 40 7 0 -8.063048 -1.729654 0.260190 41 1 0 -8.293585 -2.356722 -0.511024 42 1 0 -8.015568 -2.268930 1.125660 43 1 0 -8.792853 -1.022696 0.346594 44 1 0 -7.107364 -1.252890 0.071956 45 1 0 2.632406 1.611685 1.836968 46 6 0 3.926401 1.411856 0.113457 47 1 0 3.816777 1.372213 -0.974515 48 1 0 4.509504 2.314548 0.338266 49 6 0 4.688905 0.200347 0.593373 50 6 0 5.108576 0.221852 2.035970 51 1 0 4.246351 0.125500 2.705001 52 1 0 5.814684 -0.568584 2.289689 53 1 0 5.585541 1.178395 2.273391 54 6 0 4.950393 -0.800162 -0.263361 55 1 0 4.628375 -0.688783 -1.296266 56 6 0 5.665181 -2.066008 0.035678 57 1 0 5.126678 -2.930143 -0.355599 58 1 0 5.849223 -2.218385 1.097689 59 17 0 7.289434 -2.120169 -0.773997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3663679 0.0682358 0.0610700 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1855.0228463178 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000048 -0.000007 -0.000012 Rot= 1.000000 0.000018 -0.000006 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95992594 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11132730D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091346 -0.000501693 -0.000083043 2 6 0.000521100 0.000653021 0.000798943 3 6 0.000205795 0.000775776 -0.000086280 4 6 0.000101957 -0.000256494 -0.000318797 5 6 -0.000623720 0.000431785 -0.000328908 6 6 -0.000100122 -0.000255531 0.000011660 7 1 -0.000075688 -0.000077736 -0.000232134 8 1 0.000067738 -0.000073680 0.000237112 9 1 -0.000061051 0.000130069 -0.000062804 10 1 -0.000013990 -0.000016560 0.000072923 11 1 0.000074366 -0.000051309 0.000233881 12 1 0.000112602 -0.000085525 0.000115017 13 6 -0.000459612 -0.000171752 -0.000259816 14 1 -0.000113026 -0.000015565 -0.000028419 15 1 -0.000108622 0.000181308 0.000138805 16 1 0.000271194 0.000199843 0.000081882 17 6 -0.000335749 0.000335410 0.000138824 18 1 0.000028076 -0.000013282 0.000048337 19 1 0.000119809 0.000004000 -0.000041449 20 1 0.000062462 -0.000218274 -0.000015868 21 6 0.000098609 0.000045596 0.000023399 22 1 -0.000112654 0.000084663 0.000097595 23 1 -0.000105879 -0.000180772 0.000010134 24 1 0.000195918 0.000025491 -0.000135913 25 6 -0.000181007 -0.000992467 -0.000112897 26 1 -0.000193125 0.000043118 -0.000019233 27 1 -0.000131425 -0.000038456 -0.000077080 28 6 0.000058014 -0.000209255 -0.000367012 29 1 -0.000080119 -0.000067424 0.000053129 30 1 0.000090677 0.000096296 0.000113113 31 6 -0.000409640 0.000905504 -0.000181689 32 1 0.000008129 -0.000085231 -0.000026080 33 6 -0.000233582 0.000542151 -0.000313384 34 6 0.000000912 -0.000297470 -0.000215666 35 1 0.000117710 0.000021697 0.000020711 36 1 0.000106564 0.000062089 0.000041046 37 1 0.000045462 0.000015715 0.000297107 38 6 0.000466894 -0.001490370 -0.000452678 39 1 0.000093560 0.000316072 -0.000093507 40 7 0.000281083 -0.000601373 0.000688857 41 1 0.000068721 0.000167970 0.000085225 42 1 -0.000018301 0.000270117 -0.000577109 43 1 -0.000229160 0.000126190 -0.000110902 44 1 -0.000065307 -0.000039301 -0.000094209 45 1 0.000125476 0.000239537 0.000871669 46 6 0.000628810 -0.000818646 0.000245327 47 1 -0.000039184 0.000072548 0.000085258 48 1 0.000081370 0.000186435 -0.000037581 49 6 -0.000746342 0.000895625 -0.000009417 50 6 0.000040575 -0.000030984 -0.000006750 51 1 0.000032455 -0.000006390 -0.000039051 52 1 0.000002168 -0.000011396 0.000056960 53 1 0.000019995 0.000036186 -0.000008662 54 6 -0.000199052 0.000399034 -0.000085120 55 1 -0.000082773 -0.000042852 -0.000318515 56 6 0.000413306 -0.000510322 0.000660882 57 1 -0.000040836 0.000063496 0.000155666 58 1 -0.000130132 -0.000103555 -0.000542361 59 17 0.000257248 -0.000063080 -0.000101131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490370 RMS 0.000307063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13712 NET REACTION COORDINATE UP TO THIS POINT = 16.95725 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.545658 0.178743 0.316193 2 6 0 -2.040057 0.168339 -0.677200 3 6 0 -2.267946 -1.068724 -0.207652 4 6 0 -3.168309 -2.010020 -0.972340 5 6 0 -4.600291 -2.106317 -0.383178 6 6 0 -5.355460 -0.823127 -0.575816 7 1 0 -2.500609 0.423865 -1.633720 8 1 0 -3.241360 -1.694762 -2.017592 9 1 0 -2.742406 -3.019821 -0.976281 10 1 0 -5.117939 -2.924082 -0.901787 11 1 0 -4.537917 -2.387944 0.672928 12 1 0 -5.638774 -0.611043 -1.609471 13 6 0 -6.167746 1.479049 -0.112135 14 1 0 -6.475254 1.471751 -1.159603 15 1 0 -7.028154 1.745770 0.511660 16 1 0 -5.444779 2.291887 0.016856 17 6 0 -5.118908 0.123954 1.754416 18 1 0 -4.270040 0.799806 1.899917 19 1 0 -5.913009 0.479977 2.419603 20 1 0 -4.799957 -0.866153 2.079263 21 6 0 -1.677838 -1.630755 1.056444 22 1 0 -1.023441 -2.479013 0.825571 23 1 0 -1.091721 -0.901621 1.614601 24 1 0 -2.452894 -2.015902 1.730123 25 6 0 -1.200678 1.256104 -0.087490 26 1 0 -1.830031 2.143985 0.063684 27 1 0 -0.813931 0.984911 0.897703 28 6 0 -0.020044 1.647928 -0.999136 29 1 0 0.645204 0.786387 -1.098772 30 1 0 -0.404363 1.857070 -2.005162 31 6 0 1.823469 2.790996 0.270463 32 1 0 2.283566 3.731284 0.574350 33 6 0 0.724839 2.861810 -0.496010 34 6 0 0.144594 4.188108 -0.900620 35 1 0 -0.902640 4.283016 -0.586193 36 1 0 0.698333 5.023950 -0.467049 37 1 0 0.156751 4.302002 -1.991070 38 6 0 2.532305 1.558562 0.749447 39 1 0 1.951176 0.655688 0.541023 40 7 0 -8.064588 -1.731836 0.260336 41 1 0 -8.297091 -2.352466 -0.514668 42 1 0 -8.014311 -2.277834 1.120082 43 1 0 -8.795210 -1.025864 0.353286 44 1 0 -7.110385 -1.253580 0.071135 45 1 0 2.636232 1.617793 1.841307 46 6 0 3.928831 1.410844 0.115057 47 1 0 3.817384 1.372225 -0.972710 48 1 0 4.512149 2.314271 0.338988 49 6 0 4.687635 0.200620 0.593781 50 6 0 5.109617 0.221231 2.035892 51 1 0 4.248302 0.127478 2.705973 52 1 0 5.814008 -0.570438 2.290001 53 1 0 5.589065 1.177130 2.271546 54 6 0 4.949656 -0.800152 -0.263214 55 1 0 4.626978 -0.690007 -1.297018 56 6 0 5.666779 -2.067189 0.036187 57 1 0 5.127522 -2.930840 -0.354528 58 1 0 5.850418 -2.221575 1.096638 59 17 0 7.290938 -2.119999 -0.774934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3663891 0.0682024 0.0610460 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1854.8074423103 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000032 -0.000034 0.000038 Rot= 1.000000 0.000014 -0.000001 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95992869 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11280599D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320103 0.000527036 0.000274097 2 6 -0.000474804 -0.000751571 -0.000729258 3 6 -0.000024529 -0.000771240 0.000083191 4 6 0.000120251 0.000576003 0.000525085 5 6 0.000404366 -0.000345285 0.000310115 6 6 -0.000221450 -0.000093698 -0.000104306 7 1 0.000054613 0.000044275 0.000236836 8 1 -0.000068398 0.000091648 -0.000321427 9 1 0.000079839 -0.000000387 0.000088057 10 1 0.000058431 0.000067358 0.000097602 11 1 -0.000058575 0.000058246 -0.000261114 12 1 -0.000041637 0.000049648 -0.000136874 13 6 0.000146870 -0.000103768 0.000103316 14 1 0.000016276 -0.000038651 -0.000166183 15 1 -0.000207079 0.000113779 0.000272253 16 1 -0.000052616 -0.000245391 -0.000065995 17 6 -0.000251165 -0.000180408 -0.000380024 18 1 0.000070618 0.000118897 0.000018908 19 1 0.000030133 0.000010032 0.000009526 20 1 -0.000026126 -0.000033187 0.000025911 21 6 -0.000565941 -0.000126418 -0.000216791 22 1 0.000033356 0.000158611 -0.000009615 23 1 0.000053921 -0.000001695 0.000072358 24 1 0.000170043 0.000021541 -0.000036490 25 6 0.000106363 0.001113169 0.000057869 26 1 0.000184215 -0.000046294 0.000048817 27 1 0.000108046 -0.000043577 0.000041015 28 6 0.000087721 0.000189610 0.000422361 29 1 0.000093110 -0.000017974 -0.000097919 30 1 -0.000069986 -0.000024148 -0.000086172 31 6 0.000454906 -0.000739477 0.000062934 32 1 0.000019349 0.000102275 0.000048882 33 6 0.000523457 -0.000586305 0.000305530 34 6 -0.000493670 0.000626274 -0.000088506 35 1 0.000408468 0.000020178 -0.000269029 36 1 -0.000159934 -0.000366815 -0.000085706 37 1 -0.000065391 0.000129557 0.000149050 38 6 -0.000364517 0.001183219 0.000609471 39 1 -0.000098810 -0.000241274 0.000084179 40 7 -0.000196494 0.000318443 -0.000054092 41 1 -0.000064556 -0.000213414 -0.000331851 42 1 0.000068211 -0.000092596 0.000293481 43 1 0.000105672 -0.000128139 0.000014025 44 1 0.000136397 0.000024805 0.000109016 45 1 -0.000142570 -0.000223307 -0.000871425 46 6 -0.000317643 0.000628737 -0.000235090 47 1 0.000035822 -0.000000220 0.000008127 48 1 -0.000032515 -0.000146119 -0.000025502 49 6 0.000754057 -0.000816595 0.000080535 50 6 0.000054945 0.000205339 -0.000054361 51 1 -0.000123309 0.000014092 0.000081077 52 1 0.000055262 -0.000075020 -0.000060032 53 1 -0.000008697 -0.000042713 0.000041316 54 6 0.000163486 -0.000292376 0.000003287 55 1 0.000144393 -0.000063141 0.000294864 56 6 -0.000320924 0.000518416 -0.000506664 57 1 -0.000000669 -0.000060078 -0.000093450 58 1 0.000120796 0.000057390 0.000332338 59 17 -0.000091289 -0.000057293 0.000082445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183219 RMS 0.000291695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13514 NET REACTION COORDINATE UP TO THIS POINT = 17.09238 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.550097 0.178448 0.316153 2 6 0 -2.039675 0.167139 -0.678311 3 6 0 -2.267772 -1.070099 -0.208351 4 6 0 -3.168426 -2.006835 -0.972863 5 6 0 -4.598923 -2.106151 -0.381655 6 6 0 -5.356830 -0.823576 -0.576217 7 1 0 -2.501096 0.423795 -1.633510 8 1 0 -3.244003 -1.689576 -2.018446 9 1 0 -2.741165 -3.016431 -0.979298 10 1 0 -5.116842 -2.924442 -0.898788 11 1 0 -4.536278 -2.387371 0.673925 12 1 0 -5.639403 -0.612980 -1.610431 13 6 0 -6.173330 1.477178 -0.111762 14 1 0 -6.485484 1.466694 -1.158374 15 1 0 -7.031355 1.745546 0.515566 16 1 0 -5.449541 2.288981 0.010434 17 6 0 -5.124211 0.123400 1.753453 18 1 0 -4.276180 0.800163 1.898459 19 1 0 -5.916420 0.479763 2.419493 20 1 0 -4.804453 -0.865825 2.079941 21 6 0 -1.681331 -1.632613 1.055341 22 1 0 -1.033501 -2.485852 0.825481 23 1 0 -1.087552 -0.906646 1.609704 24 1 0 -2.456811 -2.008264 1.732636 25 6 0 -1.201093 1.259443 -0.087701 26 1 0 -1.829856 2.147400 0.060971 27 1 0 -0.815753 0.989311 0.898667 28 6 0 -0.018119 1.648736 -0.996826 29 1 0 0.647244 0.786793 -1.095385 30 1 0 -0.400792 1.856192 -2.004158 31 6 0 1.826797 2.791047 0.269992 32 1 0 2.287708 3.731745 0.572453 33 6 0 0.727654 2.862027 -0.495374 34 6 0 0.144615 4.189448 -0.900723 35 1 0 -0.896001 4.292068 -0.568868 36 1 0 0.710618 5.024607 -0.482509 37 1 0 0.138144 4.297233 -1.991940 38 6 0 2.533025 1.560174 0.749002 39 1 0 1.951890 0.656155 0.541667 40 7 0 -8.062555 -1.733121 0.260953 41 1 0 -8.296815 -2.351381 -0.516175 42 1 0 -8.009871 -2.283065 1.118346 43 1 0 -8.793745 -1.028324 0.359638 44 1 0 -7.107620 -1.253695 0.071803 45 1 0 2.637117 1.616477 1.838750 46 6 0 3.930074 1.411973 0.114279 47 1 0 3.819638 1.372988 -0.973402 48 1 0 4.513574 2.314601 0.338648 49 6 0 4.692133 0.200371 0.593862 50 6 0 5.111890 0.222173 2.036533 51 1 0 4.249003 0.127854 2.705485 52 1 0 5.816157 -0.569914 2.290390 53 1 0 5.591058 1.177613 2.273714 54 6 0 4.952620 -0.800363 -0.262779 55 1 0 4.630598 -0.690351 -1.296579 56 6 0 5.666783 -2.066724 0.036554 57 1 0 5.126492 -2.930681 -0.352684 58 1 0 5.852910 -2.220059 1.097883 59 17 0 7.290050 -2.121378 -0.775098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3662638 0.0681737 0.0610181 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1854.6644136611 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000043 0.000028 0.000016 Rot= 1.000000 0.000012 -0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95992749 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11281125D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110128 -0.000580117 -0.000485141 2 6 0.000400680 0.000688568 0.000528751 3 6 0.000042926 0.001118212 -0.000180489 4 6 -0.000332625 -0.000787487 -0.000676037 5 6 -0.000224944 0.000293664 -0.000207198 6 6 -0.000059301 0.000038622 0.000639497 7 1 -0.000007832 -0.000042856 -0.000110844 8 1 0.000020911 -0.000115947 0.000355196 9 1 -0.000142859 0.000046582 -0.000083639 10 1 0.000130515 -0.000051071 -0.000054570 11 1 0.000041022 0.000108779 0.000100386 12 1 -0.000037740 0.000077202 -0.000059603 13 6 -0.000812776 -0.000238087 -0.000457961 14 1 0.000040223 0.000044742 0.000151813 15 1 0.000122676 0.000093372 0.000026924 16 1 0.000307542 0.000290528 0.000115939 17 6 0.000280365 -0.000152639 0.000092050 18 1 0.000278288 0.000140946 0.000051297 19 1 -0.000469894 0.000138764 0.000173803 20 1 0.000014806 -0.000106339 -0.000097603 21 6 0.000451372 0.000165147 0.000205905 22 1 0.000047789 -0.000076623 0.000052305 23 1 0.000027366 0.000053502 0.000045528 24 1 -0.000206217 -0.000240474 0.000139773 25 6 -0.000053926 -0.000783494 -0.000151991 26 1 -0.000162299 0.000049119 -0.000001123 27 1 -0.000054522 -0.000038918 -0.000020998 28 6 0.000057319 -0.000189174 -0.000208627 29 1 -0.000131134 0.000020196 0.000049108 30 1 0.000029652 0.000032814 0.000057004 31 6 -0.000111954 0.000592080 -0.000138283 32 1 -0.000014967 -0.000068286 -0.000005193 33 6 -0.000467737 0.000540238 -0.000343499 34 6 0.000499690 -0.000194555 0.000152716 35 1 0.000173035 -0.000069508 -0.000109589 36 1 -0.000208635 -0.000154709 0.000041583 37 1 0.000078299 -0.000077581 0.000256568 38 6 0.000388987 -0.000747077 -0.000439864 39 1 0.000091461 0.000194981 -0.000073980 40 7 -0.000166115 -0.000095367 -0.000048185 41 1 0.000025025 0.000165444 0.000010378 42 1 0.000055718 0.000002248 0.000112422 43 1 0.000234279 -0.000178537 -0.000109343 44 1 -0.000222927 -0.000042345 0.000057178 45 1 0.000047305 0.000149344 0.000548303 46 6 0.000466918 -0.000658854 0.000355201 47 1 -0.000036457 -0.000013005 -0.000064671 48 1 0.000050770 0.000149829 -0.000010284 49 6 -0.000780674 0.000991143 0.000013925 50 6 -0.000080762 -0.000237213 0.000011791 51 1 0.000205969 0.000012135 -0.000139797 52 1 -0.000020144 0.000016413 0.000097551 53 1 0.000008202 0.000075029 -0.000039186 54 6 -0.000211730 0.000143907 -0.000353482 55 1 0.000006540 0.000039580 0.000184971 56 6 0.000435168 -0.000509096 0.000567894 57 1 0.000047509 0.000057198 -0.000003592 58 1 -0.000184033 0.000072025 -0.000376447 59 17 0.000204008 -0.000152993 -0.000144537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118212 RMS 0.000286407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13124 NET REACTION COORDINATE UP TO THIS POINT = 17.22363 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.552570 0.178055 0.315244 2 6 0 -2.040181 0.170770 -0.678563 3 6 0 -2.269201 -1.066048 -0.208664 4 6 0 -3.169629 -2.007141 -0.973510 5 6 0 -4.599463 -2.105118 -0.382229 6 6 0 -5.358583 -0.823722 -0.575822 7 1 0 -2.499570 0.426197 -1.635267 8 1 0 -3.244890 -1.690398 -2.018338 9 1 0 -2.742767 -3.016353 -0.978817 10 1 0 -5.115780 -2.924700 -0.899261 11 1 0 -4.535793 -2.384975 0.674290 12 1 0 -5.643819 -0.613078 -1.610109 13 6 0 -6.179213 1.476812 -0.112769 14 1 0 -6.495678 1.464982 -1.157357 15 1 0 -7.033041 1.746702 0.519346 16 1 0 -5.454143 2.289555 0.005463 17 6 0 -5.125922 0.123455 1.753249 18 1 0 -4.282473 0.805346 1.902363 19 1 0 -5.925594 0.472649 2.416798 20 1 0 -4.801854 -0.864826 2.075989 21 6 0 -1.681925 -1.627956 1.056690 22 1 0 -1.038033 -2.484659 0.828738 23 1 0 -1.084778 -0.902499 1.608193 24 1 0 -2.458026 -2.000260 1.736683 25 6 0 -1.201849 1.260459 -0.088121 26 1 0 -1.831047 2.149138 0.058415 27 1 0 -0.819121 0.991333 0.899323 28 6 0 -0.017264 1.648607 -0.996273 29 1 0 0.647081 0.785871 -1.091413 30 1 0 -0.398235 1.854702 -2.004460 31 6 0 1.829142 2.791608 0.267694 32 1 0 2.290925 3.732053 0.568815 33 6 0 0.728634 2.862425 -0.495926 34 6 0 0.148366 4.189181 -0.898326 35 1 0 -0.888872 4.297657 -0.556775 36 1 0 0.720534 5.023263 -0.486743 37 1 0 0.132659 4.293585 -1.989187 38 6 0 2.536425 1.560289 0.747694 39 1 0 1.955796 0.657032 0.538927 40 7 0 -8.065755 -1.740334 0.262067 41 1 0 -8.301560 -2.354779 -0.517161 42 1 0 -8.007591 -2.293748 1.117683 43 1 0 -8.796156 -1.036827 0.366536 44 1 0 -7.114118 -1.257548 0.071797 45 1 0 2.638066 1.619019 1.838515 46 6 0 3.933729 1.411110 0.115224 47 1 0 3.823532 1.371588 -0.972821 48 1 0 4.517508 2.314165 0.339541 49 6 0 4.691077 0.200589 0.594635 50 6 0 5.112872 0.221299 2.036756 51 1 0 4.251578 0.129552 2.706708 52 1 0 5.816210 -0.571241 2.291749 53 1 0 5.593676 1.176616 2.272068 54 6 0 4.952316 -0.800298 -0.262565 55 1 0 4.630925 -0.688773 -1.295467 56 6 0 5.668163 -2.067654 0.036043 57 1 0 5.128492 -2.930793 -0.355569 58 1 0 5.851152 -2.222032 1.096508 59 17 0 7.292100 -2.122225 -0.775160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661910 0.0681257 0.0609770 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1854.3479751689 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000095 -0.000033 0.000062 Rot= 1.000000 0.000001 -0.000003 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95993140 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11520030D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267921 0.000575895 0.000290823 2 6 -0.000188941 -0.000339082 -0.000296339 3 6 -0.000062538 -0.000652111 0.000094180 4 6 0.000395319 0.000830001 0.000420142 5 6 -0.000190938 -0.000178791 0.000299268 6 6 -0.000387242 -0.000131053 -0.000796809 7 1 -0.000019804 0.000037659 0.000011123 8 1 0.000001536 0.000017272 -0.000230409 9 1 0.000131442 -0.000088907 0.000018665 10 1 -0.000053229 0.000067197 0.000133093 11 1 -0.000026724 0.000032207 -0.000314038 12 1 0.000143879 -0.000132871 0.000312637 13 6 0.000349622 -0.000276270 0.000439879 14 1 -0.000121975 -0.000002416 -0.000232379 15 1 -0.000039740 0.000009047 -0.000042306 16 1 -0.000100029 -0.000252944 -0.000041513 17 6 -0.001025816 0.000572812 -0.000135850 18 1 0.000013830 0.000080780 0.000001703 19 1 0.000561879 -0.000151351 -0.000080886 20 1 0.000165289 -0.000413033 0.000226296 21 6 -0.000363660 0.000083529 0.000021055 22 1 0.000115584 0.000022701 -0.000083755 23 1 -0.000031988 -0.000011922 0.000045194 24 1 0.000162035 0.000092011 -0.000202474 25 6 0.000014448 0.000620243 0.000025062 26 1 0.000124799 -0.000096703 0.000018765 27 1 0.000076233 -0.000042326 0.000022866 28 6 -0.000155240 -0.000028471 0.000093942 29 1 0.000056867 -0.000034362 -0.000079157 30 1 -0.000010525 -0.000010892 0.000028963 31 6 0.000285862 -0.000226856 -0.000056126 32 1 0.000016511 0.000063759 0.000032228 33 6 0.000423058 -0.000511087 0.000320483 34 6 -0.000488269 0.000658873 0.000081841 35 1 0.000252693 -0.000132738 -0.000291044 36 1 -0.000079125 -0.000127712 -0.000001516 37 1 -0.000002311 0.000162118 -0.000114838 38 6 -0.000145127 0.000359429 0.000049045 39 1 -0.000115652 -0.000157642 0.000062056 40 7 0.000477543 -0.000365430 0.000524260 41 1 -0.000047802 -0.000073497 -0.000137891 42 1 -0.000052936 0.000266055 -0.000428361 43 1 -0.000466197 0.000203661 0.000033700 44 1 0.000182922 -0.000145494 0.000035496 45 1 0.000041474 -0.000118647 -0.000048222 46 6 -0.000352050 0.000754935 -0.000367341 47 1 0.000023972 0.000099127 0.000129171 48 1 -0.000032730 -0.000144344 -0.000062185 49 6 0.000830466 -0.000937397 0.000115826 50 6 0.000232406 0.000153015 -0.000075860 51 1 -0.000271564 -0.000024769 0.000179016 52 1 -0.000019784 -0.000025740 -0.000104907 53 1 0.000002209 -0.000040284 0.000005794 54 6 0.000330889 -0.000073491 0.000573170 55 1 -0.000117757 -0.000026039 -0.000410038 56 6 -0.000326779 0.000267363 -0.000499682 57 1 -0.000014032 0.000001476 0.000019087 58 1 0.000177053 -0.000046865 0.000382172 59 17 -0.000011396 -0.000009632 0.000086923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025816 RMS 0.000278030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13024 NET REACTION COORDINATE UP TO THIS POINT = 17.35387 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.556841 0.176908 0.314989 2 6 0 -2.040237 0.171937 -0.679500 3 6 0 -2.269713 -1.064806 -0.208620 4 6 0 -3.169216 -2.003812 -0.973729 5 6 0 -4.600135 -2.105160 -0.382912 6 6 0 -5.361247 -0.824792 -0.576790 7 1 0 -2.499064 0.427371 -1.636575 8 1 0 -3.244727 -1.686856 -2.018806 9 1 0 -2.740961 -3.012906 -0.980571 10 1 0 -5.115746 -2.924849 -0.899945 11 1 0 -4.536543 -2.385579 0.672782 12 1 0 -5.645391 -0.614616 -1.610178 13 6 0 -6.183372 1.473247 -0.114160 14 1 0 -6.508018 1.457705 -1.156823 15 1 0 -7.033823 1.746065 0.520521 16 1 0 -5.458105 2.285780 -0.004501 17 6 0 -5.133246 0.124168 1.753703 18 1 0 -4.300648 0.818065 1.906480 19 1 0 -5.935179 0.459666 2.418649 20 1 0 -4.793953 -0.860535 2.075627 21 6 0 -1.683430 -1.624623 1.057724 22 1 0 -1.028205 -2.471862 0.830808 23 1 0 -1.098299 -0.895153 1.615234 24 1 0 -2.457810 -2.007332 1.731041 25 6 0 -1.201534 1.262484 -0.088485 26 1 0 -1.829431 2.151744 0.057599 27 1 0 -0.818779 0.993003 0.899181 28 6 0 -0.015799 1.648589 -0.995405 29 1 0 0.648436 0.785556 -1.090179 30 1 0 -0.395525 1.854259 -2.004109 31 6 0 1.831897 2.791788 0.267441 32 1 0 2.293827 3.732736 0.567475 33 6 0 0.730480 2.862336 -0.494935 34 6 0 0.148503 4.190398 -0.898528 35 1 0 -0.891444 4.295860 -0.566143 36 1 0 0.715138 5.024314 -0.480196 37 1 0 0.141836 4.297331 -1.988855 38 6 0 2.538681 1.561037 0.748275 39 1 0 1.957700 0.656968 0.541722 40 7 0 -8.065655 -1.742824 0.263884 41 1 0 -8.302612 -2.358052 -0.514565 42 1 0 -8.006719 -2.297638 1.117229 43 1 0 -8.799062 -1.041292 0.370430 44 1 0 -7.113495 -1.260537 0.072220 45 1 0 2.642595 1.620711 1.839072 46 6 0 3.935532 1.411697 0.114911 47 1 0 3.826380 1.372456 -0.972892 48 1 0 4.519856 2.313711 0.339726 49 6 0 4.695481 0.199560 0.594792 50 6 0 5.116035 0.220600 2.037185 51 1 0 4.253976 0.126836 2.707024 52 1 0 5.820097 -0.571345 2.291166 53 1 0 5.595748 1.176060 2.273277 54 6 0 4.955022 -0.801137 -0.262190 55 1 0 4.631275 -0.690385 -1.295984 56 6 0 5.668561 -2.068398 0.036168 57 1 0 5.127944 -2.931596 -0.354112 58 1 0 5.854358 -2.222638 1.097468 59 17 0 7.292165 -2.123032 -0.775839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661148 0.0680785 0.0609398 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1854.0475076158 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000049 0.000006 0.000031 Rot= 1.000000 0.000008 0.000004 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95994844 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11382435D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047759 -0.000403194 0.000019898 2 6 0.000051727 -0.000009238 0.000168782 3 6 0.000105224 0.000639505 0.000085434 4 6 -0.000173822 -0.000374454 -0.000070865 5 6 0.000088243 0.000186226 -0.000093682 6 6 0.000025978 -0.000091949 0.000626397 7 1 0.000016075 -0.000014627 0.000077949 8 1 -0.000002327 0.000046862 0.000009942 9 1 -0.000064753 0.000042608 0.000033239 10 1 0.000057604 -0.000078414 -0.000036757 11 1 0.000011095 0.000009421 0.000116338 12 1 -0.000073196 0.000084698 -0.000383422 13 6 -0.000792253 0.000085493 -0.000455153 14 1 0.000184661 -0.000016970 0.000032095 15 1 -0.000171584 0.000150189 0.000254811 16 1 0.000303946 0.000158868 0.000062604 17 6 0.000466756 -0.000691258 -0.000260435 18 1 0.000268408 0.000152950 -0.000059057 19 1 -0.000603690 0.000214572 0.000300207 20 1 -0.000091010 0.000221218 -0.000151860 21 6 -0.000112330 0.000409617 -0.000542606 22 1 0.000376624 -0.000499697 -0.000226636 23 1 0.000270311 0.000412057 0.000238177 24 1 -0.000625587 -0.000360730 0.000409372 25 6 0.000063130 -0.000153266 0.000045317 26 1 -0.000037304 -0.000012275 -0.000001010 27 1 -0.000095717 0.000000472 -0.000113254 28 6 0.000043521 0.000086628 -0.000026778 29 1 -0.000032359 -0.000008900 0.000024847 30 1 -0.000010468 0.000065289 -0.000011214 31 6 -0.000053724 0.000180310 -0.000015950 32 1 -0.000024195 -0.000068549 0.000041482 33 6 -0.000183771 0.000286873 -0.000065565 34 6 0.000239599 -0.000441149 0.000319728 35 1 0.000020877 -0.000252442 -0.000073100 36 1 0.000103718 0.000093195 0.000093510 37 1 0.000023407 0.000163594 -0.000365046 38 6 0.000149903 -0.000118340 0.000132814 39 1 0.000009573 0.000108653 0.000047999 40 7 -0.000427371 -0.000043394 -0.000204536 41 1 0.000017378 0.000119899 -0.000229857 42 1 0.000116180 -0.000106426 0.000500777 43 1 0.000385452 -0.000177873 -0.000110062 44 1 -0.000063498 0.000096689 0.000070631 45 1 -0.000085076 -0.000060831 -0.000192340 46 6 0.000510567 -0.000471513 0.000226066 47 1 -0.000073480 0.000029566 -0.000065214 48 1 0.000054577 0.000141247 -0.000027827 49 6 -0.000502057 0.000655174 0.000037284 50 6 -0.000060477 0.000016263 -0.000013800 51 1 0.000084211 0.000036952 -0.000122850 52 1 0.000078908 -0.000109126 0.000039270 53 1 0.000014424 0.000055505 0.000046751 54 6 -0.000339580 0.000019637 -0.000678236 55 1 0.000222419 -0.000042308 0.000522015 56 6 0.000429977 -0.000306399 0.000475398 57 1 0.000039852 0.000023881 -0.000001083 58 1 -0.000147653 0.000069520 -0.000415394 59 17 0.000060716 -0.000150309 -0.000045544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792253 RMS 0.000244684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13558 NET REACTION COORDINATE UP TO THIS POINT = 17.48945 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.556829 0.177162 0.315082 2 6 0 -2.040922 0.173306 -0.678681 3 6 0 -2.270962 -1.062950 -0.208183 4 6 0 -3.169592 -2.004004 -0.973385 5 6 0 -4.599671 -2.104842 -0.382251 6 6 0 -5.360087 -0.824538 -0.576292 7 1 0 -2.499919 0.429625 -1.635224 8 1 0 -3.245170 -1.687182 -2.018619 9 1 0 -2.741308 -3.013004 -0.978605 10 1 0 -5.115169 -2.924974 -0.899314 11 1 0 -4.535931 -2.385500 0.673890 12 1 0 -5.644917 -0.615564 -1.611296 13 6 0 -6.187044 1.474551 -0.114238 14 1 0 -6.502504 1.460413 -1.159277 15 1 0 -7.041359 1.744223 0.517893 16 1 0 -5.463420 2.288285 0.002585 17 6 0 -5.132325 0.123427 1.753396 18 1 0 -4.309576 0.829135 1.910457 19 1 0 -5.943964 0.444230 2.418569 20 1 0 -4.781177 -0.857456 2.069426 21 6 0 -1.685518 -1.623563 1.056928 22 1 0 -1.012984 -2.458147 0.828043 23 1 0 -1.116805 -0.886867 1.624108 24 1 0 -2.458985 -2.025218 1.723262 25 6 0 -1.201355 1.262998 -0.087902 26 1 0 -1.828502 2.152765 0.059327 27 1 0 -0.818320 0.992839 0.898921 28 6 0 -0.016248 1.650000 -0.996034 29 1 0 0.647592 0.786901 -1.092243 30 1 0 -0.397590 1.857401 -2.003812 31 6 0 1.831186 2.791491 0.268251 32 1 0 2.291929 3.732094 0.570194 33 6 0 0.730583 2.862350 -0.494913 34 6 0 0.150750 4.188932 -0.899125 35 1 0 -0.897871 4.282059 -0.590464 36 1 0 0.700754 5.024206 -0.460623 37 1 0 0.167797 4.307012 -1.988855 38 6 0 2.539568 1.560531 0.747648 39 1 0 1.958970 0.657007 0.539619 40 7 0 -8.065861 -1.745496 0.263894 41 1 0 -8.298996 -2.366428 -0.510828 42 1 0 -8.008431 -2.291584 1.124627 43 1 0 -8.797337 -1.042459 0.361470 44 1 0 -7.114550 -1.261570 0.071627 45 1 0 2.641757 1.617405 1.837631 46 6 0 3.937389 1.411538 0.114762 47 1 0 3.827062 1.372639 -0.973219 48 1 0 4.521484 2.314335 0.339513 49 6 0 4.694489 0.200380 0.594374 50 6 0 5.115985 0.220903 2.036760 51 1 0 4.254229 0.125030 2.705972 52 1 0 5.822086 -0.569855 2.290102 53 1 0 5.593508 1.177248 2.274174 54 6 0 4.954678 -0.801118 -0.262475 55 1 0 4.635021 -0.689774 -1.295475 56 6 0 5.670064 -2.068932 0.036517 57 1 0 5.129555 -2.931969 -0.354218 58 1 0 5.853604 -2.224020 1.096498 59 17 0 7.292834 -2.123892 -0.775819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661066 0.0680678 0.0609297 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1854.0265788044 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000028 0.000012 -0.000021 Rot= 1.000000 -0.000015 0.000007 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95995468 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11493599D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490931 0.000449141 -0.000344590 2 6 0.000020459 0.000350136 -0.000064084 3 6 -0.000376556 -0.000303901 -0.000284926 4 6 0.000110652 0.000218899 -0.000040123 5 6 0.000013504 -0.000151519 0.000152121 6 6 -0.000605316 0.000201606 -0.000512431 7 1 -0.000020823 -0.000046884 -0.000065802 8 1 0.000014922 -0.000081322 0.000044652 9 1 0.000069873 0.000079457 -0.000034819 10 1 0.000033224 0.000094733 0.000078618 11 1 -0.000015548 0.000084375 -0.000210224 12 1 0.000141319 -0.000024482 0.000530176 13 6 0.000365364 -0.000637873 0.000505921 14 1 -0.000219982 0.000015586 -0.000071019 15 1 0.000105353 -0.000120338 -0.000208159 16 1 0.000040310 -0.000057920 -0.000006511 17 6 -0.001211439 0.000938828 0.000312898 18 1 -0.000240262 -0.000155857 0.000011211 19 1 0.000984068 -0.000182256 -0.000467910 20 1 0.000218128 -0.000489193 0.000214990 21 6 0.000310841 0.000185083 0.000851601 22 1 -0.000123090 0.000030646 -0.000008464 23 1 -0.000029983 -0.000277843 0.000029297 24 1 0.000248482 0.000054372 -0.000403684 25 6 0.000028550 0.000207897 -0.000160837 26 1 -0.000036269 -0.000088109 -0.000009273 27 1 0.000110522 -0.000059215 0.000131896 28 6 -0.000139833 -0.000301339 -0.000039033 29 1 -0.000030531 -0.000057956 -0.000056661 30 1 0.000028189 -0.000002393 -0.000013674 31 6 0.000411495 -0.000218253 0.000210316 32 1 0.000052186 0.000111632 0.000043260 33 6 0.000299290 -0.000173090 0.000171337 34 6 -0.000437096 0.000674188 -0.000118058 35 1 0.000156637 0.000003163 -0.000099371 36 1 -0.000004775 -0.000195541 0.000016068 37 1 0.000009576 -0.000005881 -0.000031522 38 6 -0.000047379 0.000089171 -0.000497046 39 1 -0.000072407 -0.000149947 -0.000102524 40 7 0.000872508 -0.000324635 0.000793825 41 1 -0.000068266 -0.000149062 -0.000173566 42 1 -0.000035363 0.000349547 -0.000706103 43 1 -0.000651405 0.000319597 0.000008358 44 1 0.000003829 -0.000286742 0.000105020 45 1 0.000089710 0.000104711 0.000499811 46 6 -0.000475207 0.000644877 -0.000193085 47 1 0.000044484 0.000048161 0.000088058 48 1 -0.000089516 -0.000161767 -0.000053184 49 6 0.000683370 -0.000730843 0.000027102 50 6 0.000071516 -0.000012938 -0.000102864 51 1 -0.000091578 -0.000036814 0.000140175 52 1 -0.000097164 0.000014283 -0.000048747 53 1 -0.000001473 0.000005438 -0.000046292 54 6 0.000563130 -0.000135447 0.000941864 55 1 -0.000298968 0.000030274 -0.000653547 56 6 -0.000513876 0.000305117 -0.000656338 57 1 -0.000018748 0.000018538 -0.000046085 58 1 0.000197662 0.000046465 0.000601645 59 17 0.000144629 -0.000056560 0.000020337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211439 RMS 0.000317706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14223 NET REACTION COORDINATE UP TO THIS POINT = 17.63169 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.560341 0.175671 0.314796 2 6 0 -2.040777 0.174946 -0.678501 3 6 0 -2.271043 -1.061319 -0.207287 4 6 0 -3.169163 -2.002926 -0.972723 5 6 0 -4.600272 -2.104927 -0.383549 6 6 0 -5.363135 -0.824763 -0.576974 7 1 0 -2.499957 0.430807 -1.635433 8 1 0 -3.243333 -1.686376 -2.017668 9 1 0 -2.740096 -3.011531 -0.978224 10 1 0 -5.114458 -2.924756 -0.901907 11 1 0 -4.537900 -2.385722 0.672170 12 1 0 -5.647259 -0.613951 -1.610189 13 6 0 -6.187694 1.470548 -0.114256 14 1 0 -6.499513 1.458736 -1.160511 15 1 0 -7.046822 1.735941 0.512082 16 1 0 -5.467948 2.286948 0.008629 17 6 0 -5.138011 0.122945 1.753692 18 1 0 -4.313390 0.825444 1.908369 19 1 0 -5.943145 0.449055 2.418469 20 1 0 -4.787825 -0.858258 2.073233 21 6 0 -1.682382 -1.621848 1.058705 22 1 0 -0.999156 -2.446258 0.826476 23 1 0 -1.126483 -0.883020 1.634182 24 1 0 -2.455381 -2.039790 1.714158 25 6 0 -1.199544 1.263186 -0.088341 26 1 0 -1.825927 2.153452 0.059966 27 1 0 -0.815515 0.992650 0.898318 28 6 0 -0.014658 1.648760 -0.996443 29 1 0 0.648666 0.785529 -1.093409 30 1 0 -0.395968 1.856772 -2.004117 31 6 0 1.833118 2.791980 0.269330 32 1 0 2.292549 3.732976 0.573141 33 6 0 0.732138 2.862693 -0.494134 34 6 0 0.150535 4.190041 -0.900704 35 1 0 -0.905586 4.273081 -0.614524 36 1 0 0.685923 5.025043 -0.443859 37 1 0 0.191262 4.315488 -1.989634 38 6 0 2.540387 1.561050 0.747987 39 1 0 1.959882 0.657137 0.539635 40 7 0 -8.067694 -1.744463 0.264780 41 1 0 -8.296959 -2.372568 -0.506052 42 1 0 -8.015781 -2.283910 1.128400 43 1 0 -8.801649 -1.040758 0.352068 44 1 0 -7.114812 -1.264755 0.074141 45 1 0 2.643466 1.619735 1.839328 46 6 0 3.937194 1.411812 0.114948 47 1 0 3.826854 1.373240 -0.972955 48 1 0 4.521672 2.313992 0.339263 49 6 0 4.696591 0.199760 0.594222 50 6 0 5.117117 0.219891 2.036565 51 1 0 4.255676 0.123354 2.706177 52 1 0 5.823222 -0.570583 2.289838 53 1 0 5.594178 1.176528 2.274028 54 6 0 4.956358 -0.801131 -0.262671 55 1 0 4.633156 -0.690607 -1.296613 56 6 0 5.669700 -2.068477 0.036120 57 1 0 5.128938 -2.931739 -0.353861 58 1 0 5.855429 -2.221536 1.097662 59 17 0 7.293020 -2.124298 -0.776214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661239 0.0680385 0.0609089 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1853.8376528578 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000023 -0.000013 -0.000019 Rot= 1.000000 -0.000003 0.000009 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95996121 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11182586D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119359 -0.000359328 0.000515302 2 6 -0.000149019 -0.000225114 -0.000108280 3 6 0.000246277 -0.000079389 0.000247623 4 6 0.000098769 0.000285431 0.000288023 5 6 -0.000216554 0.000348792 -0.000105245 6 6 0.000406665 -0.000875107 0.000162792 7 1 0.000042464 -0.000018008 0.000142677 8 1 -0.000046891 0.000043820 -0.000219169 9 1 0.000035268 0.000006976 0.000059763 10 1 0.000008564 -0.000050074 0.000044560 11 1 0.000009406 -0.000025875 0.000076907 12 1 -0.000028258 0.000012835 -0.000434237 13 6 -0.000710795 0.000826294 -0.000286433 14 1 0.000003878 0.000025091 -0.000125877 15 1 -0.000178311 0.000178483 0.000210680 16 1 0.000053802 -0.000183912 -0.000008923 17 6 0.000738695 -0.000555163 -0.000544857 18 1 0.000430913 0.000255583 0.000017634 19 1 -0.000945101 0.000269085 0.000573874 20 1 -0.000119280 -0.000016353 -0.000067935 21 6 -0.000693954 0.000001087 -0.000770123 22 1 0.000134846 -0.000115012 -0.000051979 23 1 0.000101667 0.000121945 0.000239979 24 1 0.000091877 0.000021618 0.000193377 25 6 0.000003840 0.000302859 0.000218705 26 1 0.000072772 -0.000074971 -0.000048046 27 1 -0.000041518 -0.000080944 -0.000028309 28 6 0.000212254 0.000652391 0.000012739 29 1 0.000072280 -0.000076708 0.000016153 30 1 0.000053204 0.000043715 -0.000030031 31 6 -0.000566277 0.000341002 -0.000211698 32 1 0.000012350 -0.000081157 -0.000037890 33 6 -0.000084956 -0.000111504 -0.000138574 34 6 0.000016798 -0.000320492 -0.000113557 35 1 0.000470048 -0.000001429 -0.000103037 36 1 -0.000052928 -0.000165685 -0.000093784 37 1 -0.000084882 0.000007562 0.000388200 38 6 0.000131455 -0.000208168 0.000604149 39 1 -0.000050413 0.000098240 0.000102419 40 7 -0.000501762 -0.000068857 -0.000338240 41 1 0.000068663 0.000195379 0.000066105 42 1 -0.000030025 -0.000176816 0.000417554 43 1 0.000359712 -0.000290382 -0.000054813 44 1 0.000103691 0.000255801 -0.000106045 45 1 -0.000054093 -0.000175803 -0.000432869 46 6 0.000375474 -0.000120222 -0.000091098 47 1 0.000035782 -0.000024680 0.000027622 48 1 0.000031449 0.000063049 0.000006800 49 6 -0.000277029 0.000292116 0.000011636 50 6 0.000164478 0.000190898 -0.000000577 51 1 -0.000133015 -0.000005889 0.000020857 52 1 0.000049751 -0.000051774 -0.000001757 53 1 0.000010376 -0.000051161 0.000012596 54 6 -0.000350985 0.000100435 -0.000679713 55 1 0.000193412 -0.000011994 0.000495220 56 6 0.000386101 -0.000236598 0.000514631 57 1 0.000018696 0.000032788 0.000062929 58 1 -0.000137252 -0.000012344 -0.000479121 59 17 0.000088263 -0.000122362 -0.000039287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945101 RMS 0.000270694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13528 NET REACTION COORDINATE UP TO THIS POINT = 17.76696 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.563308 0.174817 0.315371 2 6 0 -2.041038 0.176676 -0.677741 3 6 0 -2.271638 -1.059567 -0.206713 4 6 0 -3.168979 -1.999784 -0.972368 5 6 0 -4.600043 -2.104664 -0.382060 6 6 0 -5.362396 -0.826219 -0.576433 7 1 0 -2.500524 0.433194 -1.634008 8 1 0 -3.245149 -1.682422 -2.017930 9 1 0 -2.738282 -3.007914 -0.979007 10 1 0 -5.113727 -2.925234 -0.899804 11 1 0 -4.536760 -2.385619 0.673763 12 1 0 -5.644671 -0.617179 -1.611350 13 6 0 -6.196861 1.470490 -0.114952 14 1 0 -6.499120 1.460031 -1.164409 15 1 0 -7.062658 1.729450 0.505998 16 1 0 -5.481316 2.288625 0.017175 17 6 0 -5.139100 0.123715 1.754534 18 1 0 -4.312607 0.825488 1.907382 19 1 0 -5.946890 0.451437 2.419752 20 1 0 -4.791349 -0.857700 2.075238 21 6 0 -1.686053 -1.621309 1.057904 22 1 0 -0.997446 -2.442358 0.825324 23 1 0 -1.135273 -0.881308 1.638208 24 1 0 -2.458707 -2.043594 1.711952 25 6 0 -1.199090 1.265692 -0.087999 26 1 0 -1.824268 2.156306 0.060442 27 1 0 -0.814202 0.993899 0.897850 28 6 0 -0.014331 1.651501 -0.997583 29 1 0 0.648430 0.787511 -1.095346 30 1 0 -0.395477 1.860692 -2.004901 31 6 0 1.831965 2.790768 0.271001 32 1 0 2.291654 3.731355 0.574812 33 6 0 0.733221 2.861860 -0.494705 34 6 0 0.155240 4.188230 -0.901413 35 1 0 -0.904821 4.265434 -0.631034 36 1 0 0.680471 5.022265 -0.431263 37 1 0 0.212028 4.322322 -1.988275 38 6 0 2.541170 1.559414 0.748884 39 1 0 1.960495 0.655862 0.540595 40 7 0 -8.066963 -1.747956 0.263914 41 1 0 -8.291577 -2.381864 -0.503081 42 1 0 -8.018813 -2.279372 1.133386 43 1 0 -8.801378 -1.044299 0.341736 44 1 0 -7.113872 -1.266159 0.072990 45 1 0 2.645130 1.614806 1.838991 46 6 0 3.938772 1.412368 0.114417 47 1 0 3.828848 1.374467 -0.973317 48 1 0 4.522586 2.314889 0.339868 49 6 0 4.697566 0.200489 0.593548 50 6 0 5.119131 0.220853 2.035991 51 1 0 4.257398 0.122822 2.705627 52 1 0 5.825907 -0.569476 2.288270 53 1 0 5.595833 1.177384 2.273704 54 6 0 4.956871 -0.800924 -0.263111 55 1 0 4.634815 -0.689847 -1.296202 56 6 0 5.671248 -2.068794 0.036150 57 1 0 5.129978 -2.931702 -0.353556 58 1 0 5.855925 -2.222394 1.096726 59 17 0 7.294176 -2.125548 -0.776405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661222 0.0680046 0.0608821 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1853.6695953847 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000033 0.000009 -0.000018 Rot= 1.000000 -0.000009 0.000008 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95996406 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11191035D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347823 0.000276742 -0.000383978 2 6 0.000156984 0.000364440 0.000146399 3 6 -0.000154502 0.000531342 -0.000240049 4 6 -0.000373624 -0.000372509 -0.000547040 5 6 0.000505012 -0.000118815 0.000071719 6 6 -0.000516884 0.000642600 0.000230520 7 1 -0.000016833 -0.000063276 -0.000051021 8 1 0.000042682 -0.000121570 0.000379374 9 1 -0.000069387 0.000066301 -0.000026391 10 1 0.000088683 -0.000024467 -0.000015833 11 1 0.000025104 0.000064494 -0.000035312 12 1 -0.000082646 0.000079011 0.000130328 13 6 0.000092101 -0.000906984 0.000192248 14 1 -0.000020084 0.000001324 0.000197294 15 1 0.000180703 -0.000042750 -0.000037814 16 1 0.000078295 0.000080355 -0.000042810 17 6 -0.000822250 0.000304561 -0.000025640 18 1 -0.000048198 -0.000007179 0.000027731 19 1 0.000531733 -0.000095110 -0.000341543 20 1 0.000016250 -0.000155653 -0.000052938 21 6 0.000325133 -0.000171429 0.000581387 22 1 -0.000275199 0.000258275 0.000170289 23 1 0.000030126 -0.000199914 -0.000056744 24 1 0.000272133 0.000026491 -0.000241020 25 6 0.000137185 -0.000229436 -0.000258678 26 1 -0.000140455 0.000014247 0.000052396 27 1 0.000033943 0.000016207 0.000044347 28 6 -0.000035774 -0.000779821 -0.000014806 29 1 -0.000105036 -0.000005503 -0.000012239 30 1 -0.000091265 0.000014242 -0.000077499 31 6 0.000494418 -0.000340184 0.000291440 32 1 0.000016965 0.000072987 0.000056548 33 6 0.000358559 0.000026756 0.000258351 34 6 -0.000205810 0.000838108 -0.000231710 35 1 0.000058427 0.000171023 -0.000026940 36 1 -0.000035125 -0.000132866 -0.000072266 37 1 -0.000121253 -0.000114948 0.000112002 38 6 0.000024533 0.000174436 -0.000490179 39 1 0.000000279 -0.000103073 -0.000140809 40 7 0.000176204 0.000224639 0.000077487 41 1 0.000002977 -0.000072409 -0.000019563 42 1 0.000042275 -0.000015073 -0.000120435 43 1 -0.000035386 -0.000088029 -0.000040045 44 1 -0.000177169 -0.000132305 0.000107639 45 1 0.000018145 0.000145602 0.000342540 46 6 -0.000187293 -0.000012290 0.000278701 47 1 -0.000053366 -0.000012218 -0.000093964 48 1 -0.000063617 -0.000031856 -0.000000020 49 6 0.000154019 0.000031947 0.000125487 50 6 -0.000139160 -0.000104550 -0.000081955 51 1 0.000118673 0.000057682 -0.000050596 52 1 -0.000006933 -0.000010600 0.000005257 53 1 -0.000004708 0.000059389 0.000020263 54 6 0.000265958 -0.000157528 0.000206602 55 1 -0.000056477 -0.000045682 -0.000194272 56 6 -0.000175407 0.000232910 -0.000264580 57 1 -0.000012951 -0.000044573 -0.000028701 58 1 0.000061154 0.000004306 0.000212181 59 17 0.000065964 -0.000067818 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906984 RMS 0.000228957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13353 NET REACTION COORDINATE UP TO THIS POINT = 17.90050 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.569023 0.174577 0.315064 2 6 0 -2.039526 0.179076 -0.677707 3 6 0 -2.271598 -1.056389 -0.206150 4 6 0 -3.169180 -1.998180 -0.972037 5 6 0 -4.598795 -2.102674 -0.381394 6 6 0 -5.365254 -0.824810 -0.576952 7 1 0 -2.498076 0.435361 -1.634682 8 1 0 -3.244561 -1.680784 -2.016695 9 1 0 -2.738609 -3.006091 -0.978183 10 1 0 -5.111893 -2.925002 -0.897554 11 1 0 -4.534750 -2.381777 0.674788 12 1 0 -5.647834 -0.615976 -1.611639 13 6 0 -6.203779 1.467517 -0.112683 14 1 0 -6.504809 1.458673 -1.162279 15 1 0 -7.071629 1.721598 0.507111 16 1 0 -5.492074 2.288886 0.022016 17 6 0 -5.146471 0.121957 1.753142 18 1 0 -4.315785 0.819226 1.905225 19 1 0 -5.950544 0.455611 2.417902 20 1 0 -4.803906 -0.861188 2.074585 21 6 0 -1.685229 -1.618020 1.059680 22 1 0 -1.002961 -2.443515 0.828279 23 1 0 -1.128708 -0.880435 1.636332 24 1 0 -2.458663 -2.034378 1.715437 25 6 0 -1.196337 1.265818 -0.088183 26 1 0 -1.821117 2.157256 0.059998 27 1 0 -0.813011 0.994608 0.898345 28 6 0 -0.011176 1.648688 -0.996777 29 1 0 0.650966 0.784271 -1.092423 30 1 0 -0.391848 1.856721 -2.004781 31 6 0 1.835108 2.791209 0.271930 32 1 0 2.294110 3.731885 0.577127 33 6 0 0.736163 2.862261 -0.493979 34 6 0 0.156491 4.190051 -0.903505 35 1 0 -0.902580 4.269053 -0.633234 36 1 0 0.683141 5.023628 -0.435742 37 1 0 0.212423 4.321055 -1.990513 38 6 0 2.542879 1.559852 0.748820 39 1 0 1.962833 0.656163 0.538912 40 7 0 -8.069738 -1.752176 0.262844 41 1 0 -8.291679 -2.388572 -0.503190 42 1 0 -8.021435 -2.282060 1.133191 43 1 0 -8.805811 -1.049810 0.338075 44 1 0 -7.117767 -1.269834 0.073241 45 1 0 2.645827 1.615664 1.839607 46 6 0 3.940107 1.412545 0.114863 47 1 0 3.829257 1.374718 -0.973030 48 1 0 4.524352 2.314922 0.339592 49 6 0 4.699250 0.200498 0.593475 50 6 0 5.120218 0.220777 2.035773 51 1 0 4.258814 0.124667 2.705548 52 1 0 5.826145 -0.570219 2.288645 53 1 0 5.597965 1.177003 2.273214 54 6 0 4.958979 -0.800704 -0.263519 55 1 0 4.637722 -0.690007 -1.297323 56 6 0 5.672128 -2.068807 0.035614 57 1 0 5.130407 -2.931549 -0.354149 58 1 0 5.857106 -2.222607 1.096433 59 17 0 7.294957 -2.126799 -0.776975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661151 0.0679527 0.0608402 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1853.3968956303 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000105 -0.000056 0.000015 Rot= 1.000000 0.000013 0.000002 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95997962 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11027821D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086136 -0.000346771 -0.000182138 2 6 -0.000132605 -0.000058105 -0.000194404 3 6 0.000043084 -0.000398197 0.000078836 4 6 0.000208815 0.000321499 0.000253556 5 6 -0.000539319 0.000222671 -0.000155903 6 6 0.000163608 -0.000537031 0.000023524 7 1 0.000013193 -0.000028585 0.000057026 8 1 -0.000036804 0.000004993 -0.000191968 9 1 0.000070891 -0.000018830 -0.000008438 10 1 0.000091308 0.000097377 0.000080212 11 1 -0.000017089 0.000047715 -0.000008805 12 1 -0.000008204 0.000006272 -0.000005836 13 6 -0.000515773 0.000240553 -0.000269362 14 1 -0.000052198 0.000035702 0.000011247 15 1 0.000069161 0.000119448 0.000046364 16 1 0.000049323 -0.000094468 0.000012293 17 6 0.000254626 0.000203600 0.000376530 18 1 -0.000022585 -0.000108611 0.000053100 19 1 -0.000107200 0.000018287 0.000075130 20 1 -0.000011501 -0.000042886 0.000010803 21 6 -0.000321180 0.000073571 -0.000321891 22 1 0.000111281 -0.000099676 -0.000069174 23 1 0.000136594 0.000132665 0.000155075 24 1 -0.000037969 -0.000041358 0.000135261 25 6 -0.000176233 0.000357708 0.000166410 26 1 0.000094978 -0.000073525 -0.000041120 27 1 0.000057781 -0.000069943 0.000075066 28 6 0.000360215 0.000727753 0.000055327 29 1 0.000057133 0.000008996 -0.000033947 30 1 0.000066844 0.000007093 0.000034037 31 6 -0.000300964 0.000271760 -0.000172647 32 1 0.000024022 -0.000031856 -0.000026168 33 6 -0.000434761 0.000007223 -0.000462406 34 6 0.000685985 -0.000829761 -0.000038566 35 1 -0.000392797 0.000058788 0.000236710 36 1 0.000160902 0.000231027 0.000101470 37 1 -0.000001557 -0.000094901 -0.000022785 38 6 0.000226599 -0.000140622 0.000177801 39 1 -0.000055106 0.000019387 0.000017836 40 7 -0.000081311 -0.000100899 0.000038334 41 1 0.000043211 0.000103147 0.000079811 42 1 -0.000046139 -0.000004398 -0.000034057 43 1 0.000047022 -0.000160363 -0.000033614 44 1 0.000072683 0.000082380 -0.000086257 45 1 0.000034067 -0.000056099 -0.000013274 46 6 0.000089122 -0.000049759 -0.000048065 47 1 0.000028900 -0.000027951 0.000039362 48 1 -0.000054987 -0.000004923 0.000030384 49 6 -0.000005660 -0.000000154 -0.000105405 50 6 0.000181901 -0.000037096 -0.000004200 51 1 -0.000087739 -0.000014274 0.000032187 52 1 -0.000037379 0.000021851 0.000003344 53 1 0.000006741 -0.000004139 -0.000017786 54 6 0.000027436 0.000054786 -0.000013558 55 1 -0.000035576 0.000043350 0.000089092 56 6 0.000013831 -0.000022287 0.000020032 57 1 -0.000006072 0.000028375 0.000013675 58 1 -0.000004451 0.000018811 0.000014626 59 17 0.000118039 -0.000069318 -0.000032687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829761 RMS 0.000178922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13284 NET REACTION COORDINATE UP TO THIS POINT = 18.03334 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.571198 0.172743 0.315157 2 6 0 -2.039516 0.179799 -0.677709 3 6 0 -2.271418 -1.056216 -0.205884 4 6 0 -3.168914 -1.995861 -0.971770 5 6 0 -4.600541 -2.102365 -0.382007 6 6 0 -5.366029 -0.826530 -0.576842 7 1 0 -2.497635 0.436126 -1.634681 8 1 0 -3.245694 -1.678262 -2.017295 9 1 0 -2.737593 -3.003637 -0.979621 10 1 0 -5.111952 -2.924499 -0.898838 11 1 0 -4.536299 -2.380861 0.674196 12 1 0 -5.649234 -0.617244 -1.610965 13 6 0 -6.209075 1.465626 -0.113909 14 1 0 -6.514659 1.455026 -1.161943 15 1 0 -7.074135 1.720381 0.509078 16 1 0 -5.497179 2.287123 0.017556 17 6 0 -5.148320 0.122723 1.755303 18 1 0 -4.312666 0.813429 1.906367 19 1 0 -5.951350 0.463869 2.417711 20 1 0 -4.813852 -0.862551 2.079801 21 6 0 -1.686223 -1.616913 1.059771 22 1 0 -1.019346 -2.455738 0.830521 23 1 0 -1.111492 -0.883181 1.624629 24 1 0 -2.460924 -2.012794 1.727644 25 6 0 -1.197126 1.268817 -0.087898 26 1 0 -1.821322 2.160206 0.058492 27 1 0 -0.813648 0.997776 0.898962 28 6 0 -0.010699 1.652072 -0.996593 29 1 0 0.651434 0.787193 -1.091127 30 1 0 -0.389627 1.858915 -2.005180 31 6 0 1.835535 2.791083 0.271089 32 1 0 2.296484 3.731554 0.573319 33 6 0 0.736903 2.861898 -0.495404 34 6 0 0.161921 4.188262 -0.903428 35 1 0 -0.891777 4.277546 -0.612411 36 1 0 0.702822 5.022783 -0.453116 37 1 0 0.196513 4.309774 -1.992325 38 6 0 2.544231 1.559727 0.750083 39 1 0 1.963658 0.655973 0.541822 40 7 0 -8.070475 -1.754832 0.262088 41 1 0 -8.294152 -2.386058 -0.507244 42 1 0 -8.018313 -2.292036 1.126933 43 1 0 -8.808449 -1.055594 0.346157 44 1 0 -7.119243 -1.270383 0.072610 45 1 0 2.648452 1.616269 1.840565 46 6 0 3.941292 1.412447 0.115440 47 1 0 3.831081 1.374981 -0.972235 48 1 0 4.525333 2.314735 0.341033 49 6 0 4.700363 0.200303 0.593712 50 6 0 5.121779 0.220230 2.035919 51 1 0 4.259864 0.126214 2.705816 52 1 0 5.825814 -0.572000 2.289315 53 1 0 5.601622 1.175598 2.272458 54 6 0 4.959724 -0.800253 -0.263610 55 1 0 4.637876 -0.688242 -1.296780 56 6 0 5.672294 -2.068581 0.035102 57 1 0 5.130136 -2.930731 -0.354987 58 1 0 5.857292 -2.222263 1.096236 59 17 0 7.295334 -2.127092 -0.777154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3660894 0.0679225 0.0608177 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1853.2531816170 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000019 0.000010 0.000022 Rot= 1.000000 0.000011 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95998344 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11025778D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201372 0.000445457 0.000308999 2 6 0.000226500 0.000244147 0.000334832 3 6 -0.000006018 0.000851470 -0.000216342 4 6 -0.000614169 -0.000402118 -0.000648790 5 6 0.000904414 -0.000161624 0.000156539 6 6 -0.000458308 0.000505620 0.000159951 7 1 -0.000052883 -0.000080648 -0.000027836 8 1 0.000098288 -0.000052667 0.000431178 9 1 -0.000107246 0.000003173 0.000026948 10 1 -0.000000848 -0.000198245 -0.000068745 11 1 -0.000004322 -0.000108192 0.000069181 12 1 -0.000086615 0.000036921 -0.000207594 13 6 -0.000021265 -0.000484139 0.000289522 14 1 0.000035734 -0.000022648 -0.000137334 15 1 -0.000070680 0.000091772 0.000107758 16 1 0.000123909 0.000012842 -0.000079918 17 6 -0.000464912 -0.000304070 -0.000552158 18 1 0.000168748 0.000124928 -0.000058880 19 1 0.000033885 -0.000031716 0.000036045 20 1 -0.000027262 0.000097823 -0.000019533 21 6 0.000190867 0.000178774 0.000482189 22 1 -0.000061368 -0.000063154 0.000018591 23 1 -0.000114477 -0.000166242 -0.000025685 24 1 0.000168663 0.000002100 -0.000224090 25 6 0.000198837 -0.000442745 -0.000327688 26 1 -0.000235592 0.000067316 0.000081992 27 1 -0.000045473 0.000081153 -0.000088998 28 6 -0.000250300 -0.001203395 -0.000038922 29 1 -0.000118242 0.000008997 -0.000021201 30 1 -0.000157726 0.000032008 -0.000074430 31 6 0.000360684 -0.000516075 0.000065292 32 1 -0.000013238 0.000076469 0.000036835 33 6 0.001211357 0.000208542 0.000754307 34 6 -0.000733185 0.000914609 -0.000341077 35 1 0.000004763 0.000127621 -0.000017782 36 1 0.000082832 -0.000019642 0.000039832 37 1 0.000001458 0.000053442 -0.000097807 38 6 -0.000125235 0.000230356 -0.000215436 39 1 -0.000001759 -0.000030810 -0.000031222 40 7 -0.000037425 -0.000015735 -0.000190181 41 1 -0.000030074 0.000005024 -0.000259952 42 1 0.000064632 -0.000215619 0.000535648 43 1 0.000122382 0.000008350 -0.000090014 44 1 -0.000079871 0.000139079 -0.000004108 45 1 -0.000047253 0.000059208 0.000053742 46 6 0.000049483 -0.000014827 0.000229080 47 1 -0.000052796 -0.000012481 -0.000126908 48 1 -0.000038134 0.000004789 -0.000008216 49 6 -0.000015754 0.000232168 0.000164457 50 6 -0.000101992 0.000039856 0.000033512 51 1 0.000083552 0.000032205 -0.000057139 52 1 0.000052161 -0.000071256 0.000008422 53 1 -0.000003362 0.000008977 0.000030156 54 6 0.000083535 -0.000098340 -0.000040283 55 1 -0.000042860 -0.000049929 -0.000127854 56 6 0.000132901 -0.000002565 0.000190758 57 1 -0.000014195 -0.000072678 0.000017705 58 1 -0.000063996 -0.000009477 -0.000196315 59 17 0.000100624 -0.000074159 -0.000041033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211357 RMS 0.000265119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14364 NET REACTION COORDINATE UP TO THIS POINT = 18.17699 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573273 0.174047 0.315340 2 6 0 -2.039111 0.180778 -0.678074 3 6 0 -2.271764 -1.054361 -0.206486 4 6 0 -3.169703 -1.996237 -0.972510 5 6 0 -4.598990 -2.102401 -0.380999 6 6 0 -5.367410 -0.825368 -0.577284 7 1 0 -2.496961 0.436602 -1.635603 8 1 0 -3.245366 -1.677732 -2.016552 9 1 0 -2.738844 -3.004246 -0.979740 10 1 0 -5.111017 -2.926012 -0.896221 11 1 0 -4.534277 -2.381108 0.674994 12 1 0 -5.649785 -0.618056 -1.612458 13 6 0 -6.209710 1.466568 -0.113336 14 1 0 -6.521267 1.452641 -1.160340 15 1 0 -7.069520 1.727727 0.514423 16 1 0 -5.493982 2.285603 0.009006 17 6 0 -5.150166 0.121102 1.753656 18 1 0 -4.313644 0.811940 1.904329 19 1 0 -5.952540 0.459743 2.419152 20 1 0 -4.815137 -0.864246 2.076621 21 6 0 -1.687143 -1.614198 1.060468 22 1 0 -1.031655 -2.463361 0.834216 23 1 0 -1.102173 -0.883956 1.618441 24 1 0 -2.463940 -1.996364 1.733512 25 6 0 -1.197053 1.267809 -0.088519 26 1 0 -1.822475 2.159644 0.055328 27 1 0 -0.817568 0.999512 0.900272 28 6 0 -0.009192 1.647750 -0.994428 29 1 0 0.652987 0.782893 -1.085561 30 1 0 -0.387129 1.852435 -2.003938 31 6 0 1.837820 2.791771 0.270600 32 1 0 2.299124 3.732510 0.572430 33 6 0 0.738709 2.863085 -0.494096 34 6 0 0.157655 4.191132 -0.903463 35 1 0 -0.888188 4.289924 -0.587805 36 1 0 0.714648 5.026339 -0.473406 37 1 0 0.168529 4.302227 -1.994149 38 6 0 2.544318 1.560734 0.749857 39 1 0 1.963584 0.657220 0.542012 40 7 0 -8.070651 -1.757351 0.261566 41 1 0 -8.298453 -2.382534 -0.511790 42 1 0 -8.014069 -2.299141 1.124950 43 1 0 -8.807030 -1.057437 0.352630 44 1 0 -7.120747 -1.269745 0.069941 45 1 0 2.647581 1.617678 1.840285 46 6 0 3.941368 1.412470 0.115431 47 1 0 3.830321 1.374385 -0.972387 48 1 0 4.525756 2.314753 0.340041 49 6 0 4.700500 0.200248 0.593907 50 6 0 5.122461 0.220368 2.036131 51 1 0 4.260794 0.128354 2.706291 52 1 0 5.825504 -0.572749 2.290000 53 1 0 5.603824 1.175120 2.271868 54 6 0 4.960166 -0.800967 -0.263288 55 1 0 4.637616 -0.689857 -1.296974 56 6 0 5.673878 -2.069728 0.035486 57 1 0 5.131787 -2.932134 -0.354716 58 1 0 5.858130 -2.224431 1.095795 59 17 0 7.296349 -2.127851 -0.777658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3659718 0.0679063 0.0608003 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1853.0223721336 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000075 -0.000026 0.000015 Rot= 1.000000 0.000021 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95998188 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11219760D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202676 -0.000683460 -0.000681042 2 6 -0.000256453 -0.000065898 -0.000491457 3 6 -0.000126826 -0.000715977 0.000070566 4 6 0.000298248 0.000257008 0.000556949 5 6 -0.000585263 0.000405274 -0.000351211 6 6 0.000102064 -0.000308185 0.000518256 7 1 0.000055944 -0.000018399 0.000088271 8 1 -0.000113473 0.000019128 -0.000346795 9 1 0.000067567 0.000145427 -0.000013690 10 1 0.000062555 0.000162229 0.000019544 11 1 0.000031369 0.000073109 0.000146605 12 1 -0.000027119 0.000117482 0.000113213 13 6 -0.000478485 -0.000237903 -0.000415955 14 1 0.000038249 0.000053132 0.000346058 15 1 -0.000017696 -0.000010191 -0.000010716 16 1 0.000323935 0.000241880 0.000031142 17 6 -0.000160545 0.000221177 0.000548440 18 1 -0.000206131 -0.000096550 0.000076944 19 1 0.000322897 0.000054276 -0.000297400 20 1 0.000076386 -0.000034104 -0.000092593 21 6 0.000010874 -0.000220588 0.000005101 22 1 -0.000179915 0.000280395 0.000030656 23 1 0.000061008 -0.000009751 0.000082663 24 1 0.000063184 -0.000068576 -0.000060946 25 6 -0.000218663 0.000652954 0.000296772 26 1 0.000172691 -0.000107034 -0.000059489 27 1 0.000077727 -0.000105649 0.000084969 28 6 0.000477984 0.001097391 0.000243276 29 1 0.000042740 0.000014385 -0.000029126 30 1 0.000062696 0.000049900 -0.000064498 31 6 0.000228788 0.000532139 0.000119349 32 1 0.000015118 -0.000080403 -0.000002860 33 6 -0.001337714 -0.000159046 -0.001058045 34 6 0.000672606 -0.000704344 0.000371420 35 1 0.000140797 -0.000105662 -0.000078656 36 1 -0.000130024 -0.000190206 -0.000013022 37 1 0.000016175 -0.000044615 0.000145183 38 6 0.000340432 -0.000148625 -0.000004072 39 1 -0.000069444 -0.000072665 -0.000070185 40 7 0.000248889 0.000004062 0.000377007 41 1 0.000062208 -0.000085532 0.000107188 42 1 -0.000031379 0.000286404 -0.000673070 43 1 -0.000089650 -0.000055221 0.000039206 44 1 -0.000099842 -0.000277537 0.000164887 45 1 0.000059898 0.000053042 0.000148582 46 6 0.000074674 -0.000176502 0.000084235 47 1 0.000013547 -0.000013561 0.000021597 48 1 -0.000027378 -0.000000716 0.000007906 49 6 0.000134214 -0.000178853 -0.000061814 50 6 0.000005311 0.000035071 -0.000102399 51 1 -0.000026611 0.000004363 0.000009933 52 1 -0.000010817 -0.000032798 -0.000039067 53 1 0.000018017 0.000046066 0.000030698 54 6 0.000061992 -0.000090250 -0.000023657 55 1 0.000096113 -0.000054999 0.000267589 56 6 -0.000366246 0.000268546 -0.000481501 57 1 0.000008205 0.000076060 0.000005989 58 1 0.000128569 0.000043467 0.000334177 59 17 0.000088679 -0.000040567 0.000028896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337714 RMS 0.000277362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 18.31084 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.575596 0.171564 0.314974 2 6 0 -2.040020 0.181322 -0.678721 3 6 0 -2.272557 -1.054233 -0.206007 4 6 0 -3.170421 -1.994451 -0.971819 5 6 0 -4.600959 -2.101476 -0.381685 6 6 0 -5.368976 -0.826661 -0.576832 7 1 0 -2.497185 0.436638 -1.636408 8 1 0 -3.247461 -1.676724 -2.017132 9 1 0 -2.739141 -3.002207 -0.979871 10 1 0 -5.111567 -2.925211 -0.897333 11 1 0 -4.535443 -2.379110 0.675083 12 1 0 -5.654516 -0.618020 -1.610674 13 6 0 -6.213790 1.463453 -0.113273 14 1 0 -6.534408 1.447231 -1.156602 15 1 0 -7.067680 1.727968 0.521377 16 1 0 -5.495221 2.283025 -0.000074 17 6 0 -5.153727 0.119857 1.754038 18 1 0 -4.323364 0.816548 1.908109 19 1 0 -5.958395 0.453228 2.416965 20 1 0 -4.811879 -0.863656 2.074884 21 6 0 -1.687916 -1.613914 1.060979 22 1 0 -1.036198 -2.464419 0.834251 23 1 0 -1.099027 -0.884535 1.616173 24 1 0 -2.464651 -1.992738 1.735650 25 6 0 -1.198994 1.271529 -0.088508 26 1 0 -1.824000 2.163147 0.053199 27 1 0 -0.819834 1.003228 0.900648 28 6 0 -0.009403 1.651666 -0.994153 29 1 0 0.652184 0.786134 -1.084335 30 1 0 -0.386043 1.855454 -2.004480 31 6 0 1.840442 2.792276 0.267767 32 1 0 2.303426 3.732870 0.566487 33 6 0 0.739447 2.862572 -0.496292 34 6 0 0.163038 4.189470 -0.902383 35 1 0 -0.877416 4.296442 -0.569566 36 1 0 0.731909 5.023702 -0.485912 37 1 0 0.155160 4.295063 -1.994382 38 6 0 2.547616 1.561452 0.749753 39 1 0 1.966709 0.657402 0.543100 40 7 0 -8.071349 -1.758524 0.261407 41 1 0 -8.300514 -2.377731 -0.516436 42 1 0 -8.010947 -2.309243 1.117146 43 1 0 -8.809390 -1.061451 0.362931 44 1 0 -7.122191 -1.271794 0.073067 45 1 0 2.651042 1.621734 1.840651 46 6 0 3.944638 1.412001 0.116266 47 1 0 3.834080 1.373953 -0.971586 48 1 0 4.529395 2.314038 0.341046 49 6 0 4.702906 0.199702 0.594658 50 6 0 5.123627 0.219664 2.036787 51 1 0 4.261253 0.128146 2.706226 52 1 0 5.826128 -0.573900 2.290676 53 1 0 5.605094 1.174337 2.273361 54 6 0 4.961753 -0.800757 -0.262941 55 1 0 4.640269 -0.688691 -1.296090 56 6 0 5.673331 -2.069076 0.035001 57 1 0 5.130810 -2.931048 -0.355056 58 1 0 5.859120 -2.223333 1.096109 59 17 0 7.296382 -2.127914 -0.777506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3659942 0.0678703 0.0607723 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1852.9795459709 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000023 0.000013 0.000030 Rot= 1.000000 -0.000003 -0.000003 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95998146 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11221847D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318660 0.000468351 0.000410073 2 6 0.000240769 0.000278123 0.000400787 3 6 0.000096129 0.000654415 -0.000158254 4 6 -0.000232083 -0.000184312 -0.000527637 5 6 0.000453632 -0.000277325 0.000347518 6 6 -0.000334842 -0.000118206 -0.000406651 7 1 -0.000048522 -0.000050248 -0.000029007 8 1 0.000106189 -0.000023451 0.000335029 9 1 -0.000038613 0.000016870 0.000022217 10 1 0.000014872 -0.000051172 0.000008373 11 1 -0.000081861 -0.000053656 -0.000197176 12 1 0.000078544 -0.000052315 -0.000135003 13 6 0.000028221 0.000445962 0.000313759 14 1 -0.000075513 -0.000022188 -0.000237181 15 1 0.000056149 -0.000006693 -0.000102891 16 1 -0.000185293 -0.000393586 -0.000008004 17 6 0.000331040 -0.000022612 -0.000316851 18 1 0.000141307 0.000045713 -0.000037939 19 1 -0.000435661 0.000082804 0.000388574 20 1 0.000004223 -0.000062039 0.000129863 21 6 -0.000213192 0.000417790 -0.000055581 22 1 0.000245923 -0.000292832 -0.000058235 23 1 -0.000047421 -0.000055396 0.000100625 24 1 0.000001700 -0.000070934 0.000055665 25 6 0.000061313 -0.000431173 -0.000348247 26 1 -0.000188321 0.000056608 0.000051302 27 1 0.000004473 0.000027704 -0.000021152 28 6 -0.000342086 -0.000924351 -0.000139905 29 1 -0.000073952 -0.000083980 -0.000034019 30 1 -0.000033626 0.000015875 0.000045004 31 6 -0.000177188 -0.000460173 -0.000328376 32 1 -0.000016928 0.000077785 0.000004997 33 6 0.001363346 0.000220871 0.000869843 34 6 -0.000757548 0.001038299 -0.000512543 35 1 0.000422513 0.000023860 -0.000271152 36 1 -0.000223795 -0.000244180 -0.000067237 37 1 0.000075536 0.000023660 0.000579269 38 6 -0.000109325 0.000206060 0.000155064 39 1 0.000010626 0.000062845 0.000068403 40 7 -0.000435155 -0.000317150 -0.000177615 41 1 0.000001470 0.000150240 -0.000033521 42 1 -0.000062113 -0.000307617 0.000528933 43 1 0.000250704 -0.000052452 -0.000124203 44 1 0.000222496 0.000394292 -0.000196510 45 1 -0.000072651 -0.000094020 -0.000254579 46 6 0.000071339 0.000127338 -0.000117005 47 1 0.000011565 0.000001864 0.000001730 48 1 -0.000023994 0.000001697 -0.000008037 49 6 -0.000114899 0.000246157 0.000084947 50 6 0.000083760 0.000026230 0.000106359 51 1 0.000021773 -0.000038897 -0.000008242 52 1 -0.000004757 -0.000021362 0.000054317 53 1 0.000001957 -0.000050034 -0.000030439 54 6 -0.000013170 0.000070618 -0.000028442 55 1 -0.000105271 0.000038088 -0.000189274 56 6 0.000398899 -0.000321529 0.000465915 57 1 -0.000000555 -0.000054138 0.000007194 58 1 -0.000128629 0.000008487 -0.000301688 59 17 0.000095158 -0.000090582 -0.000073166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363346 RMS 0.000272195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13072 NET REACTION COORDINATE UP TO THIS POINT = 18.44155 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.579707 0.172002 0.315234 2 6 0 -2.040261 0.184418 -0.678084 3 6 0 -2.273263 -1.050843 -0.205993 4 6 0 -3.170190 -1.992646 -0.972248 5 6 0 -4.600215 -2.102229 -0.380964 6 6 0 -5.371673 -0.827546 -0.576731 7 1 0 -2.497247 0.439586 -1.636084 8 1 0 -3.247343 -1.673501 -2.016397 9 1 0 -2.737739 -2.999880 -0.980795 10 1 0 -5.109701 -2.926557 -0.896942 11 1 0 -4.535584 -2.381002 0.674643 12 1 0 -5.654434 -0.621094 -1.611618 13 6 0 -6.218399 1.462892 -0.114924 14 1 0 -6.546350 1.442293 -1.156568 15 1 0 -7.067288 1.732168 0.523538 16 1 0 -5.497522 2.279714 -0.010514 17 6 0 -5.157498 0.122282 1.755178 18 1 0 -4.337477 0.830556 1.913362 19 1 0 -5.969583 0.440740 2.419017 20 1 0 -4.802694 -0.857748 2.074068 21 6 0 -1.689566 -1.610504 1.061128 22 1 0 -1.028252 -2.454440 0.834543 23 1 0 -1.110591 -0.878667 1.622764 24 1 0 -2.465552 -1.999352 1.730862 25 6 0 -1.198819 1.272715 -0.088573 26 1 0 -1.823966 2.165216 0.051246 27 1 0 -0.821964 1.005831 0.901809 28 6 0 -0.008062 1.649959 -0.992632 29 1 0 0.652765 0.783913 -1.081452 30 1 0 -0.383470 1.853897 -2.003206 31 6 0 1.843307 2.792314 0.266843 32 1 0 2.306974 3.733217 0.564427 33 6 0 0.742045 2.863485 -0.494865 34 6 0 0.163094 4.191787 -0.901780 35 1 0 -0.877115 4.298274 -0.571692 36 1 0 0.730521 5.024663 -0.482688 37 1 0 0.159225 4.299142 -1.992153 38 6 0 2.549176 1.562140 0.748612 39 1 0 1.968198 0.658355 0.542102 40 7 0 -8.073089 -1.765387 0.261044 41 1 0 -8.303591 -2.381549 -0.517993 42 1 0 -8.009164 -2.318712 1.115794 43 1 0 -8.811114 -1.069408 0.366436 44 1 0 -7.124957 -1.273584 0.070006 45 1 0 2.651904 1.620697 1.838722 46 6 0 3.946329 1.412240 0.115443 47 1 0 3.836663 1.373869 -0.972419 48 1 0 4.531390 2.314031 0.340407 49 6 0 4.703809 0.199515 0.594633 50 6 0 5.125076 0.219222 2.036888 51 1 0 4.263205 0.127465 2.706797 52 1 0 5.827664 -0.574266 2.290917 53 1 0 5.606710 1.173661 2.273032 54 6 0 4.962675 -0.801694 -0.262749 55 1 0 4.640697 -0.690095 -1.296324 56 6 0 5.675567 -2.070829 0.035499 57 1 0 5.132950 -2.932787 -0.354716 58 1 0 5.860383 -2.225210 1.096129 59 17 0 7.297817 -2.129329 -0.778091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3657758 0.0678257 0.0607304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1852.5184633226 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000076 -0.000024 -0.000005 Rot= 1.000000 -0.000000 0.000005 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95999713 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11390546D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110121 -0.000513733 -0.000171824 2 6 -0.000156031 -0.000095841 -0.000244193 3 6 -0.000155810 -0.000120477 -0.000031468 4 6 -0.000150578 0.000153903 0.000206953 5 6 -0.000120214 0.000437792 -0.000413042 6 6 0.000175099 -0.000135864 0.000665166 7 1 0.000014734 -0.000024647 0.000037377 8 1 -0.000034984 -0.000020902 -0.000105266 9 1 0.000038762 0.000061776 -0.000004373 10 1 -0.000005286 0.000024720 -0.000034013 11 1 0.000088054 -0.000034827 0.000365352 12 1 -0.000155329 0.000176799 -0.000099567 13 6 -0.000478901 -0.000285173 -0.000267764 14 1 0.000112649 -0.000007836 0.000141691 15 1 -0.000156600 0.000051133 0.000090174 16 1 0.000356045 0.000354994 0.000049179 17 6 -0.000493937 -0.000218104 -0.000027846 18 1 -0.000087106 -0.000026006 -0.000121801 19 1 0.000333900 -0.000009520 -0.000198058 20 1 -0.000028999 0.000191784 -0.000096559 21 6 0.000032506 -0.000054823 0.000042449 22 1 -0.000017404 -0.000003364 -0.000032304 23 1 0.000148204 0.000152098 0.000167802 24 1 -0.000065147 -0.000110847 -0.000012252 25 6 -0.000102149 0.000393996 0.000198300 26 1 0.000120152 -0.000097564 -0.000006052 27 1 0.000044716 -0.000036459 -0.000009668 28 6 0.000210744 0.000520471 0.000134260 29 1 0.000020482 -0.000082046 -0.000019226 30 1 -0.000019115 -0.000002717 -0.000086229 31 6 0.000265426 0.000438103 0.000165734 32 1 -0.000007053 -0.000065197 0.000044428 33 6 -0.000825505 -0.000112226 -0.000570774 34 6 0.000395586 -0.000438411 0.000353728 35 1 -0.000155560 -0.000100988 -0.000035399 36 1 0.000050965 0.000198141 0.000147607 37 1 0.000026582 -0.000004919 -0.000328808 38 6 0.000227819 -0.000342512 -0.000227399 39 1 -0.000055932 -0.000036154 -0.000071419 40 7 0.000543152 0.000264133 0.000337441 41 1 -0.000092578 -0.000245140 -0.000366874 42 1 -0.000007445 0.000092327 -0.000109419 43 1 -0.000116123 0.000037030 0.000001196 44 1 -0.000211728 -0.000295935 0.000162764 45 1 0.000060827 0.000093662 0.000341280 46 6 0.000149723 -0.000076027 0.000083116 47 1 -0.000038046 0.000008087 -0.000025110 48 1 -0.000018014 -0.000006389 -0.000001862 49 6 0.000129647 -0.000193968 -0.000134906 50 6 0.000036831 -0.000014352 -0.000035954 51 1 -0.000051568 0.000001454 0.000003800 52 1 -0.000011548 -0.000029846 -0.000034105 53 1 0.000043095 0.000081419 0.000035028 54 6 0.000131702 -0.000110933 0.000061077 55 1 0.000034382 -0.000014952 0.000129627 56 6 -0.000238390 0.000280319 -0.000168649 57 1 -0.000000063 0.000011671 0.000025060 58 1 0.000062543 0.000001738 0.000087396 59 17 0.000092700 -0.000058851 0.000014200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825505 RMS 0.000200622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13216 NET REACTION COORDINATE UP TO THIS POINT = 18.57371 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.580052 0.170989 0.315027 2 6 0 -2.041351 0.185083 -0.678637 3 6 0 -2.274605 -1.050022 -0.205706 4 6 0 -3.170997 -1.991231 -0.972246 5 6 0 -4.600520 -2.100724 -0.381232 6 6 0 -5.371171 -0.827392 -0.576240 7 1 0 -2.498094 0.440281 -1.636603 8 1 0 -3.247900 -1.672752 -2.016907 9 1 0 -2.737471 -2.998194 -0.981044 10 1 0 -5.110375 -2.925596 -0.896005 11 1 0 -4.533323 -2.378788 0.675828 12 1 0 -5.657956 -0.619301 -1.610339 13 6 0 -6.221133 1.461928 -0.114411 14 1 0 -6.547353 1.441546 -1.156283 15 1 0 -7.071807 1.728982 0.523262 16 1 0 -5.501596 2.281745 -0.008714 17 6 0 -5.160749 0.120572 1.753767 18 1 0 -4.350647 0.840691 1.915008 19 1 0 -5.976119 0.427161 2.417794 20 1 0 -4.792733 -0.855615 2.068844 21 6 0 -1.690009 -1.609139 1.062044 22 1 0 -1.010448 -2.437678 0.833450 23 1 0 -1.129814 -0.870310 1.635037 24 1 0 -2.464013 -2.019841 1.721041 25 6 0 -1.199638 1.274638 -0.088479 26 1 0 -1.823356 2.167266 0.052073 27 1 0 -0.821457 1.006349 0.901057 28 6 0 -0.008612 1.651517 -0.993166 29 1 0 0.651499 0.784421 -1.080968 30 1 0 -0.383643 1.854480 -2.004492 31 6 0 1.843354 2.792646 0.266909 32 1 0 2.305949 3.733197 0.566024 33 6 0 0.741033 2.862908 -0.495366 34 6 0 0.164831 4.190734 -0.902102 35 1 0 -0.884035 4.286698 -0.596548 36 1 0 0.715949 5.024870 -0.462960 37 1 0 0.183915 4.306955 -1.992512 38 6 0 2.551124 1.561427 0.748454 39 1 0 1.970334 0.657471 0.541604 40 7 0 -8.071928 -1.766214 0.261835 41 1 0 -8.300121 -2.389153 -0.514033 42 1 0 -8.010688 -2.313572 1.120066 43 1 0 -8.811554 -1.070408 0.360659 44 1 0 -7.124336 -1.278237 0.072813 45 1 0 2.654504 1.622123 1.839869 46 6 0 3.948374 1.411924 0.115490 47 1 0 3.838532 1.373994 -0.972454 48 1 0 4.533566 2.313501 0.340629 49 6 0 4.706036 0.198901 0.594580 50 6 0 5.126764 0.219173 2.037004 51 1 0 4.264465 0.125059 2.706359 52 1 0 5.830832 -0.573066 2.290488 53 1 0 5.606312 1.174701 2.274048 54 6 0 4.964138 -0.802217 -0.262455 55 1 0 4.642107 -0.690158 -1.295590 56 6 0 5.675437 -2.070715 0.035694 57 1 0 5.132594 -2.932884 -0.353768 58 1 0 5.861912 -2.225334 1.096362 59 17 0 7.297838 -2.129827 -0.778185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3658332 0.0678069 0.0607170 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1852.5229387540 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000014 0.000015 0.000024 Rot= 1.000000 -0.000006 0.000006 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96000156 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11265049D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701112 0.000607491 -0.000093171 2 6 0.000133757 0.000410201 0.000318324 3 6 0.000153444 0.000411543 0.000106836 4 6 0.000129523 -0.000265037 -0.000257035 5 6 0.000334662 -0.000429786 0.000559671 6 6 -0.000518265 0.000090167 -0.000631378 7 1 -0.000020671 -0.000042958 -0.000015038 8 1 0.000008763 0.000022675 0.000089255 9 1 -0.000100871 0.000069711 0.000039133 10 1 0.000048649 -0.000011663 0.000007622 11 1 -0.000164912 0.000096649 -0.000493141 12 1 0.000230285 -0.000160354 0.000116260 13 6 0.000145274 0.000122533 0.000064307 14 1 0.000005206 -0.000006821 -0.000049891 15 1 0.000050473 -0.000033208 -0.000023149 16 1 -0.000233308 -0.000438952 0.000013576 17 6 0.000835906 0.000356627 0.000478397 18 1 -0.000313098 -0.000476057 -0.000015657 19 1 -0.000185151 0.000031513 0.000138379 20 1 -0.000034255 0.000197231 0.000062140 21 6 -0.000049769 0.000379730 -0.000035782 22 1 0.000070797 -0.000112632 -0.000046339 23 1 -0.000151882 -0.000248502 -0.000093407 24 1 0.000040280 -0.000005197 0.000000985 25 6 0.000022260 -0.000452173 -0.000256134 26 1 -0.000192714 0.000089380 0.000034176 27 1 -0.000010703 0.000030975 -0.000029598 28 6 -0.000113520 -0.000543567 -0.000190382 29 1 -0.000062414 0.000085900 -0.000058094 30 1 0.000019436 0.000023978 0.000146848 31 6 -0.000303365 -0.000719706 -0.000223000 32 1 0.000019245 0.000123375 0.000018100 33 6 0.001197525 0.000283392 0.000725570 34 6 -0.000349667 0.000378250 -0.000521617 35 1 -0.000048518 0.000019124 0.000049811 36 1 -0.000002492 -0.000159267 -0.000073486 37 1 0.000099565 0.000038936 0.000283670 38 6 -0.000095743 0.000525797 0.000391081 39 1 -0.000018527 0.000027696 0.000087577 40 7 -0.000773641 -0.000812523 -0.000156011 41 1 0.000176095 0.000428820 0.000308025 42 1 -0.000086141 -0.000200381 0.000280416 43 1 0.000261095 -0.000032516 -0.000132396 44 1 0.000426339 0.000512860 -0.000301326 45 1 -0.000116763 -0.000165019 -0.000581139 46 6 0.000143290 -0.000109824 -0.000034852 47 1 0.000003908 -0.000023937 0.000012386 48 1 -0.000024929 0.000037590 0.000010429 49 6 -0.000159071 0.000423367 0.000155113 50 6 -0.000023493 0.000029620 0.000000138 51 1 0.000071361 0.000012653 -0.000049583 52 1 0.000031383 -0.000057701 0.000037740 53 1 -0.000028065 -0.000064327 -0.000020537 54 6 -0.000086112 0.000114770 -0.000087929 55 1 -0.000039593 -0.000020527 -0.000109524 56 6 0.000332449 -0.000371885 0.000214763 57 1 0.000011262 0.000019795 -0.000003463 58 1 -0.000095533 0.000071070 -0.000111080 59 17 0.000102070 -0.000108902 -0.000056588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197525 RMS 0.000272693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14280 NET REACTION COORDINATE UP TO THIS POINT = 18.71651 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.583444 0.171115 0.314630 2 6 0 -2.041270 0.188351 -0.676241 3 6 0 -2.274263 -1.047017 -0.204318 4 6 0 -3.169766 -1.990026 -0.971172 5 6 0 -4.600399 -2.101874 -0.381053 6 6 0 -5.373897 -0.828119 -0.576876 7 1 0 -2.499076 0.444426 -1.633559 8 1 0 -3.247465 -1.671235 -2.015789 9 1 0 -2.735875 -2.996470 -0.979465 10 1 0 -5.108048 -2.926728 -0.898332 11 1 0 -4.536907 -2.380728 0.674168 12 1 0 -5.655080 -0.622001 -1.611951 13 6 0 -6.223358 1.460150 -0.116207 14 1 0 -6.540221 1.442843 -1.160549 15 1 0 -7.080208 1.722420 0.514727 16 1 0 -5.507875 2.280366 0.000135 17 6 0 -5.161421 0.123116 1.755294 18 1 0 -4.347138 0.835272 1.913779 19 1 0 -5.974908 0.435648 2.418392 20 1 0 -4.800160 -0.853644 2.073291 21 6 0 -1.689237 -1.609072 1.060637 22 1 0 -0.998472 -2.427102 0.827382 23 1 0 -1.141538 -0.869544 1.643338 24 1 0 -2.462287 -2.035846 1.710924 25 6 0 -1.197574 1.274965 -0.087292 26 1 0 -1.820936 2.168185 0.054859 27 1 0 -0.818808 1.006054 0.901736 28 6 0 -0.007097 1.652007 -0.993075 29 1 0 0.652644 0.785404 -1.084241 30 1 0 -0.383503 1.858138 -2.002697 31 6 0 1.844137 2.791761 0.268590 32 1 0 2.306073 3.732578 0.569353 33 6 0 0.743722 2.863445 -0.494306 34 6 0 0.167035 4.191166 -0.904147 35 1 0 -0.888663 4.278210 -0.617560 36 1 0 0.705732 5.025083 -0.449487 37 1 0 0.207435 4.314164 -1.993251 38 6 0 2.550599 1.561338 0.747917 39 1 0 1.970114 0.657715 0.538959 40 7 0 -8.074826 -1.769819 0.262673 41 1 0 -8.299461 -2.397715 -0.508318 42 1 0 -8.017681 -2.309207 1.126634 43 1 0 -8.813487 -1.072235 0.350501 44 1 0 -7.125859 -1.279354 0.069638 45 1 0 2.652347 1.616500 1.837719 46 6 0 3.948060 1.411954 0.115204 47 1 0 3.837951 1.374035 -0.972731 48 1 0 4.532856 2.314044 0.340530 49 6 0 4.704997 0.199444 0.594021 50 6 0 5.125774 0.218326 2.036094 51 1 0 4.264231 0.124118 2.705742 52 1 0 5.830345 -0.573806 2.289014 53 1 0 5.605098 1.173800 2.273423 54 6 0 4.964182 -0.801772 -0.263275 55 1 0 4.643318 -0.690511 -1.297030 56 6 0 5.676663 -2.070815 0.035547 57 1 0 5.133775 -2.932913 -0.353859 58 1 0 5.861812 -2.224176 1.096420 59 17 0 7.298693 -2.130511 -0.778266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3657874 0.0677868 0.0606988 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1852.3789494386 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000021 -0.000070 -0.000105 Rot= 1.000000 -0.000016 0.000010 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96000391 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11174334D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398012 -0.000593637 0.000321250 2 6 -0.000187759 -0.000208419 -0.000228278 3 6 -0.000340177 -0.000095424 -0.000432658 4 6 -0.000383290 0.000445847 -0.000021746 5 6 -0.000135739 0.000553280 -0.000690701 6 6 0.000486039 -0.000589784 0.000573345 7 1 -0.000004522 -0.000055788 0.000015385 8 1 0.000060414 -0.000066870 0.000129309 9 1 0.000084719 -0.000042166 0.000002970 10 1 0.000030056 0.000096285 0.000054086 11 1 0.000132891 -0.000141298 0.000626445 12 1 -0.000278732 0.000233690 -0.000254488 13 6 -0.000505093 0.000229314 0.000168991 14 1 -0.000071120 -0.000019854 -0.000295070 15 1 -0.000143116 0.000082967 0.000081623 16 1 0.000271365 0.000247650 -0.000004035 17 6 -0.000993054 -0.000596347 -0.001037492 18 1 0.000703206 0.000744702 -0.000004549 19 1 -0.000229604 0.000203712 0.000233391 20 1 0.000126326 -0.000504507 0.000082531 21 6 -0.000176910 -0.000138971 0.000252353 22 1 0.000060987 -0.000121223 0.000064322 23 1 0.000126688 0.000102764 0.000178811 24 1 0.000245955 0.000065077 -0.000038078 25 6 0.000185799 0.000431650 0.000109588 26 1 0.000101097 -0.000012644 -0.000001407 27 1 0.000064596 -0.000037223 0.000026494 28 6 -0.000068116 0.000043245 0.000074400 29 1 -0.000002896 -0.000129439 0.000000042 30 1 -0.000103805 -0.000026246 -0.000176731 31 6 0.000203474 0.000575035 0.000225187 32 1 0.000007477 -0.000093758 -0.000026479 33 6 -0.000440453 0.000103456 -0.000263812 34 6 -0.000248754 -0.000041057 -0.000054984 35 1 0.000474658 0.000091550 -0.000118332 36 1 -0.000075459 -0.000063805 -0.000079471 37 1 -0.000058117 -0.000024149 0.000306722 38 6 0.000130408 -0.000705409 -0.000412907 39 1 -0.000073610 -0.000014860 -0.000089251 40 7 0.000787727 0.000650518 0.000113695 41 1 -0.000114945 -0.000475602 -0.000487700 42 1 0.000069281 0.000075766 -0.000065627 43 1 -0.000218562 0.000071303 0.000101673 44 1 -0.000360770 -0.000412177 0.000354762 45 1 0.000134680 0.000188549 0.000704192 46 6 -0.000038556 0.000310470 -0.000100754 47 1 0.000035362 0.000015536 0.000024857 48 1 -0.000052612 -0.000112642 -0.000024033 49 6 0.000228326 -0.000420024 -0.000228697 50 6 0.000240749 0.000138595 0.000074351 51 1 -0.000152558 -0.000050698 0.000093260 52 1 -0.000045405 0.000004738 0.000006753 53 1 0.000032667 -0.000009173 0.000023625 54 6 0.000159699 -0.000083421 0.000091683 55 1 -0.000045350 0.000048017 0.000018410 56 6 -0.000161497 0.000234067 0.000001742 57 1 -0.000019900 -0.000013695 0.000030386 58 1 0.000031436 -0.000035452 -0.000021150 59 17 0.000116387 -0.000052019 -0.000008208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037492 RMS 0.000280885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13577 NET REACTION COORDINATE UP TO THIS POINT = 18.85228 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.585626 0.169562 0.315264 2 6 0 -2.041922 0.188415 -0.677498 3 6 0 -2.275660 -1.046772 -0.205236 4 6 0 -3.171483 -1.988205 -0.972020 5 6 0 -4.600205 -2.100248 -0.380423 6 6 0 -5.372506 -0.828257 -0.576340 7 1 0 -2.499741 0.444299 -1.634885 8 1 0 -3.248398 -1.668852 -2.015852 9 1 0 -2.736269 -2.994574 -0.981227 10 1 0 -5.108619 -2.925799 -0.894953 11 1 0 -4.533100 -2.377727 0.676891 12 1 0 -5.657883 -0.620506 -1.610975 13 6 0 -6.230166 1.459187 -0.114987 14 1 0 -6.534401 1.444771 -1.164323 15 1 0 -7.096621 1.712764 0.507487 16 1 0 -5.520720 2.283686 0.014720 17 6 0 -5.165289 0.121268 1.754621 18 1 0 -4.344170 0.830713 1.908992 19 1 0 -5.975420 0.443281 2.418642 20 1 0 -4.810033 -0.857828 2.076564 21 6 0 -1.690023 -1.607832 1.061945 22 1 0 -0.997502 -2.425654 0.830513 23 1 0 -1.143423 -0.867158 1.645522 24 1 0 -2.462137 -2.035250 1.712261 25 6 0 -1.197228 1.276123 -0.088260 26 1 0 -1.819048 2.169918 0.054446 27 1 0 -0.817378 1.006418 0.900359 28 6 0 -0.006870 1.651743 -0.994267 29 1 0 0.652390 0.784415 -1.084761 30 1 0 -0.383608 1.857034 -2.004496 31 6 0 1.844162 2.792246 0.269108 32 1 0 2.305689 3.732528 0.571014 33 6 0 0.743452 2.863818 -0.494602 34 6 0 0.167224 4.191578 -0.904203 35 1 0 -0.893025 4.272132 -0.636073 36 1 0 0.693605 5.025464 -0.434385 37 1 0 0.227497 4.323788 -1.990753 38 6 0 2.552017 1.560229 0.748444 39 1 0 1.971177 0.656795 0.539688 40 7 0 -8.072842 -1.769546 0.262010 41 1 0 -8.290595 -2.409601 -0.503825 42 1 0 -8.022887 -2.296696 1.134096 43 1 0 -8.813689 -1.071301 0.334761 44 1 0 -7.123784 -1.283415 0.074013 45 1 0 2.655954 1.618810 1.840410 46 6 0 3.949154 1.412031 0.115258 47 1 0 3.840027 1.374568 -0.972709 48 1 0 4.533420 2.313651 0.341714 49 6 0 4.707881 0.198988 0.594035 50 6 0 5.129271 0.219512 2.036725 51 1 0 4.266791 0.124746 2.705973 52 1 0 5.833445 -0.572460 2.290415 53 1 0 5.608411 1.175052 2.273743 54 6 0 4.965805 -0.802394 -0.262757 55 1 0 4.641989 -0.690843 -1.296010 56 6 0 5.677508 -2.071175 0.036183 57 1 0 5.133959 -2.933541 -0.351901 58 1 0 5.864182 -2.224616 1.096834 59 17 0 7.299368 -2.131472 -0.778929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3657438 0.0677537 0.0606738 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1852.1127283090 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000023 0.000074 0.000112 Rot= 1.000000 0.000010 0.000006 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96000079 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10943786D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558616 0.000389172 -0.000133830 2 6 0.000141603 0.000373322 0.000181753 3 6 0.000380968 0.000282912 0.000536821 4 6 0.000379542 -0.000443463 0.000134442 5 6 0.000326883 -0.000284626 0.000621459 6 6 -0.000706583 0.000531930 -0.000277452 7 1 0.000029511 -0.000012285 0.000034958 8 1 -0.000097550 0.000052502 -0.000244398 9 1 -0.000126459 0.000128648 -0.000018845 10 1 -0.000047200 -0.000151312 -0.000066231 11 1 -0.000099434 0.000133134 -0.000555459 12 1 0.000202808 -0.000167575 0.000198257 13 6 0.000018469 -0.000394503 -0.000157455 14 1 0.000062303 0.000093397 0.000480147 15 1 0.000211147 -0.000127077 -0.000113066 16 1 -0.000097614 -0.000170554 -0.000125151 17 6 0.000528896 0.000407482 0.000502677 18 1 -0.000461327 -0.000539847 0.000026388 19 1 0.000110587 -0.000027337 -0.000164950 20 1 -0.000076811 0.000300722 -0.000171244 21 6 0.000061302 0.000072347 -0.000311593 22 1 -0.000171925 0.000187230 -0.000000364 23 1 -0.000125007 -0.000122322 -0.000200749 24 1 -0.000018027 0.000009374 0.000027189 25 6 0.000035818 -0.000460503 -0.000053844 26 1 -0.000115891 0.000033563 -0.000002871 27 1 -0.000074729 0.000000902 -0.000069716 28 6 0.000021894 0.000251955 -0.000146009 29 1 -0.000016372 0.000066082 0.000011037 30 1 0.000081771 0.000023002 0.000105748 31 6 -0.000060505 -0.000477529 0.000028876 32 1 0.000033678 0.000083090 0.000025341 33 6 0.000252737 -0.000273733 0.000154664 34 6 0.000285624 0.000343266 0.000148764 35 1 0.000043237 0.000051917 -0.000015755 36 1 -0.000093906 -0.000317097 -0.000111149 37 1 -0.000197373 -0.000096117 -0.000109173 38 6 -0.000106694 0.000518214 0.000664976 39 1 -0.000027163 0.000002901 0.000121461 40 7 -0.000988821 -0.000833059 -0.000338980 41 1 0.000310612 0.000708762 0.000898671 42 1 -0.000120110 -0.000071361 -0.000182903 43 1 0.000395441 -0.000321091 -0.000107320 44 1 0.000343858 0.000438923 -0.000294014 45 1 -0.000195489 -0.000176309 -0.000898396 46 6 0.000311755 -0.000383431 0.000116434 47 1 -0.000033418 0.000003129 -0.000017026 48 1 0.000068750 0.000123647 -0.000031931 49 6 -0.000163370 0.000527002 0.000322217 50 6 -0.000264733 -0.000033109 -0.000174869 51 1 0.000149465 0.000053517 -0.000081693 52 1 0.000076723 -0.000095063 0.000000073 53 1 -0.000002752 0.000030898 -0.000001709 54 6 -0.000135186 -0.000043125 -0.000325756 55 1 0.000153596 -0.000112598 0.000245344 56 6 0.000140446 -0.000078579 -0.000030473 57 1 0.000035742 0.000028982 -0.000026102 58 1 -0.000023566 0.000067414 -0.000032568 59 17 0.000011465 -0.000105731 0.000005350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988821 RMS 0.000276401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13473 NET REACTION COORDINATE UP TO THIS POINT = 18.98701 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.590337 0.169531 0.314305 2 6 0 -2.040901 0.191592 -0.676425 3 6 0 -2.274747 -1.043657 -0.204429 4 6 0 -3.170134 -1.986043 -0.971869 5 6 0 -4.599422 -2.099318 -0.380594 6 6 0 -5.375549 -0.827789 -0.577493 7 1 0 -2.498125 0.447442 -1.634045 8 1 0 -3.248238 -1.666544 -2.016166 9 1 0 -2.735177 -2.991997 -0.981369 10 1 0 -5.106411 -2.926317 -0.895154 11 1 0 -4.533313 -2.375957 0.675762 12 1 0 -5.658129 -0.621215 -1.612507 13 6 0 -6.236223 1.457073 -0.114431 14 1 0 -6.538469 1.446092 -1.163177 15 1 0 -7.105002 1.704859 0.506390 16 1 0 -5.530723 2.283746 0.019432 17 6 0 -5.168918 0.121179 1.753821 18 1 0 -4.336831 0.815984 1.904668 19 1 0 -5.973194 0.458289 2.416343 20 1 0 -4.828983 -0.861815 2.078335 21 6 0 -1.690354 -1.605591 1.061394 22 1 0 -1.010092 -2.432821 0.830372 23 1 0 -1.131675 -0.869447 1.638046 24 1 0 -2.464115 -2.019789 1.718291 25 6 0 -1.195655 1.277215 -0.087489 26 1 0 -1.817391 2.171197 0.056121 27 1 0 -0.815731 1.006688 0.900767 28 6 0 -0.005663 1.653088 -0.994378 29 1 0 0.653169 0.785563 -1.085585 30 1 0 -0.382179 1.859374 -2.004124 31 6 0 1.844679 2.791165 0.270562 32 1 0 2.306273 3.731527 0.572820 33 6 0 0.745242 2.863207 -0.494512 34 6 0 0.171106 4.191143 -0.906525 35 1 0 -0.888066 4.276277 -0.635905 36 1 0 0.701362 5.024206 -0.441819 37 1 0 0.226145 4.317131 -1.994256 38 6 0 2.552083 1.559588 0.748780 39 1 0 1.971735 0.656099 0.538474 40 7 0 -8.073596 -1.774533 0.263888 41 1 0 -8.290201 -2.413486 -0.500617 42 1 0 -8.022640 -2.302440 1.134913 43 1 0 -8.815161 -1.077976 0.336445 44 1 0 -7.125065 -1.283706 0.072296 45 1 0 2.653900 1.614352 1.839013 46 6 0 3.950286 1.411969 0.116201 47 1 0 3.840904 1.374874 -0.971806 48 1 0 4.534151 2.314248 0.342911 49 6 0 4.708256 0.199470 0.594353 50 6 0 5.129855 0.218649 2.036265 51 1 0 4.268180 0.125980 2.706382 52 1 0 5.833175 -0.574495 2.289418 53 1 0 5.610912 1.173499 2.272834 54 6 0 4.967057 -0.801631 -0.263071 55 1 0 4.645455 -0.689869 -1.296332 56 6 0 5.678412 -2.070756 0.035678 57 1 0 5.134340 -2.932688 -0.352593 58 1 0 5.864631 -2.224133 1.096388 59 17 0 7.300007 -2.132530 -0.779075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3657912 0.0677212 0.0606489 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1852.0816666539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000038 -0.000079 -0.000056 Rot= 1.000000 0.000007 -0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96002042 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10796443D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026283 -0.000128988 0.000074552 2 6 -0.000104736 -0.000250713 -0.000126115 3 6 -0.000130727 0.000023235 -0.000228537 4 6 -0.000156770 0.000317896 -0.000021995 5 6 -0.000238176 0.000225271 -0.000274920 6 6 0.000179837 -0.000400380 0.000053941 7 1 -0.000008911 0.000002593 0.000017866 8 1 0.000032277 -0.000018672 0.000100757 9 1 0.000058473 -0.000079998 0.000005955 10 1 0.000044696 0.000095926 0.000023838 11 1 0.000021881 -0.000036302 0.000190621 12 1 -0.000059914 0.000006362 -0.000077732 13 6 -0.000283884 0.000109242 0.000137858 14 1 -0.000065940 -0.000068723 -0.000292904 15 1 -0.000002712 0.000107549 0.000080806 16 1 0.000099494 0.000009224 0.000002243 17 6 -0.000210016 -0.000145139 -0.000142878 18 1 0.000262108 0.000224748 0.000043169 19 1 -0.000112221 0.000020119 0.000106505 20 1 0.000026831 -0.000121623 0.000054778 21 6 -0.000073365 -0.000004289 0.000125079 22 1 0.000137369 -0.000133279 -0.000053667 23 1 0.000099760 0.000135687 0.000062950 24 1 -0.000065561 -0.000011384 0.000029887 25 6 0.000163991 0.000218246 0.000009960 26 1 0.000040177 0.000010042 0.000015697 27 1 0.000008319 0.000037526 -0.000034732 28 6 -0.000090511 -0.000309394 0.000009330 29 1 -0.000040415 -0.000028425 -0.000007287 30 1 -0.000080037 -0.000004169 -0.000046257 31 6 0.000105105 0.000026746 -0.000008555 32 1 0.000000037 -0.000022298 -0.000016414 33 6 0.000136589 0.000296222 0.000142675 34 6 -0.000048768 -0.000181294 -0.000201968 35 1 -0.000023097 -0.000027253 0.000169834 36 1 0.000173640 0.000217028 -0.000011129 37 1 0.000023731 0.000088122 0.000024892 38 6 0.000013201 -0.000214764 -0.000372811 39 1 -0.000003351 0.000018607 -0.000045241 40 7 0.000300961 0.000554841 -0.000138202 41 1 -0.000052253 -0.000307056 -0.000367362 42 1 0.000114261 -0.000039625 0.000201273 43 1 -0.000091641 -0.000048384 0.000065654 44 1 -0.000216659 -0.000267092 0.000223817 45 1 0.000073845 0.000092147 0.000428833 46 6 -0.000130446 0.000195648 0.000016303 47 1 0.000004026 0.000030907 0.000013866 48 1 -0.000054954 -0.000082659 -0.000039558 49 6 0.000120915 -0.000204771 -0.000101157 50 6 0.000095222 0.000096255 0.000129217 51 1 -0.000009284 -0.000008550 0.000003719 52 1 -0.000029124 -0.000001552 0.000002982 53 1 -0.000006339 -0.000033886 0.000014103 54 6 0.000029535 0.000092924 0.000157949 55 1 -0.000065321 0.000003779 -0.000125319 56 6 0.000016480 -0.000039680 0.000057295 57 1 0.000012175 0.000011519 -0.000001240 58 1 -0.000012369 0.000011557 -0.000023784 59 17 0.000098847 -0.000059622 -0.000038437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554841 RMS 0.000138565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13146 NET REACTION COORDINATE UP TO THIS POINT = 19.11847 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.592232 0.168224 0.314994 2 6 0 -2.040758 0.191368 -0.677137 3 6 0 -2.275345 -1.043505 -0.204928 4 6 0 -3.171375 -1.984433 -0.972086 5 6 0 -4.600718 -2.098947 -0.380778 6 6 0 -5.375829 -0.828723 -0.576975 7 1 0 -2.498244 0.447686 -1.634476 8 1 0 -3.248946 -1.663732 -2.015438 9 1 0 -2.735491 -2.990498 -0.983069 10 1 0 -5.106847 -2.925583 -0.895515 11 1 0 -4.533426 -2.375749 0.676107 12 1 0 -5.660703 -0.622307 -1.611791 13 6 0 -6.239545 1.455874 -0.115041 14 1 0 -6.547413 1.440686 -1.163200 15 1 0 -7.103934 1.708432 0.509773 16 1 0 -5.531415 2.281379 0.012422 17 6 0 -5.170655 0.120757 1.755135 18 1 0 -4.335404 0.813350 1.905310 19 1 0 -5.974186 0.460977 2.417474 20 1 0 -4.834744 -0.863496 2.081474 21 6 0 -1.690898 -1.604872 1.061927 22 1 0 -1.026814 -2.446118 0.832844 23 1 0 -1.113763 -0.872689 1.626492 24 1 0 -2.467073 -1.998292 1.728993 25 6 0 -1.195857 1.278746 -0.088248 26 1 0 -1.817654 2.172942 0.052346 27 1 0 -0.818126 1.010482 0.901524 28 6 0 -0.004652 1.651876 -0.993569 29 1 0 0.653889 0.784009 -1.082185 30 1 0 -0.380171 1.856464 -2.004168 31 6 0 1.846633 2.791680 0.269257 32 1 0 2.309322 3.731834 0.570030 33 6 0 0.746965 2.863950 -0.495160 34 6 0 0.172909 4.192077 -0.905890 35 1 0 -0.877319 4.288220 -0.605937 36 1 0 0.721876 5.026002 -0.463889 37 1 0 0.201079 4.309152 -1.994558 38 6 0 2.552782 1.560048 0.749417 39 1 0 1.972222 0.656635 0.540296 40 7 0 -8.074914 -1.775666 0.262433 41 1 0 -8.294194 -2.410167 -0.507228 42 1 0 -8.018208 -2.310876 1.129565 43 1 0 -8.817634 -1.081529 0.345592 44 1 0 -7.128171 -1.285214 0.073825 45 1 0 2.655645 1.618508 1.841254 46 6 0 3.949988 1.412125 0.116610 47 1 0 3.840503 1.375351 -0.971251 48 1 0 4.534189 2.313874 0.342945 49 6 0 4.709239 0.199152 0.594596 50 6 0 5.131292 0.219255 2.037008 51 1 0 4.269278 0.129253 2.706929 52 1 0 5.832508 -0.575165 2.291351 53 1 0 5.614467 1.173162 2.272393 54 6 0 4.967724 -0.801714 -0.262837 55 1 0 4.644763 -0.689997 -1.296427 56 6 0 5.679262 -2.071192 0.035698 57 1 0 5.135146 -2.932902 -0.353063 58 1 0 5.865302 -2.224868 1.096318 59 17 0 7.300847 -2.132834 -0.779476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3656889 0.0676926 0.0606253 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1851.8128396896 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000052 0.000032 0.000063 Rot= 1.000000 0.000014 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96002438 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10863642D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231327 0.000172567 0.000109287 2 6 0.000108690 0.000438302 0.000083991 3 6 0.000188452 0.000097474 0.000338186 4 6 0.000058306 -0.000415120 0.000117240 5 6 0.000593418 -0.000126917 0.000368218 6 6 -0.000575554 0.000476004 -0.000062727 7 1 0.000001391 -0.000032922 -0.000022500 8 1 -0.000108534 0.000058746 -0.000268114 9 1 -0.000145761 0.000143826 0.000005597 10 1 -0.000105481 -0.000199749 -0.000107764 11 1 -0.000047102 0.000008198 -0.000193373 12 1 0.000082754 -0.000039253 0.000115613 13 6 -0.000013924 -0.000327463 -0.000208407 14 1 0.000143156 0.000053758 0.000390663 15 1 -0.000091212 -0.000039333 0.000054933 16 1 0.000083622 0.000030515 -0.000138727 17 6 -0.000012355 0.000026189 -0.000135089 18 1 -0.000197107 -0.000172083 -0.000030453 19 1 0.000052623 0.000025485 -0.000062715 20 1 0.000042970 0.000120054 -0.000075941 21 6 0.000091636 0.000259614 -0.000083156 22 1 -0.000072137 0.000029505 0.000030444 23 1 -0.000204367 -0.000174409 -0.000081180 24 1 0.000087757 -0.000022147 0.000000101 25 6 -0.000117631 -0.000366684 0.000014436 26 1 -0.000068382 0.000033848 -0.000008807 27 1 -0.000018406 -0.000008337 -0.000047353 28 6 0.000114882 0.000527206 0.000014943 29 1 0.000023589 -0.000024658 -0.000014096 30 1 0.000033121 -0.000014168 0.000003590 31 6 0.000145866 -0.000110925 0.000069074 32 1 0.000058632 0.000035266 -0.000003003 33 6 -0.000030189 -0.000345644 -0.000192284 34 6 0.000125315 0.000138545 0.000549032 35 1 -0.000163367 0.000047553 -0.000080498 36 1 0.000027800 -0.000113701 0.000118215 37 1 -0.000122799 -0.000029320 -0.000624402 38 6 0.000073315 0.000232414 0.000759216 39 1 -0.000072853 -0.000039124 0.000098666 40 7 -0.000496485 -0.001335946 0.000041104 41 1 0.000235071 0.000631907 0.000672378 42 1 -0.000124354 0.000130007 -0.000364849 43 1 0.000023601 0.000068000 -0.000100801 44 1 0.000334141 0.000395765 -0.000267693 45 1 -0.000121288 -0.000174062 -0.000741506 46 6 0.000436842 -0.000355920 0.000117112 47 1 -0.000012265 -0.000042380 -0.000086818 48 1 0.000043643 0.000106429 0.000008079 49 6 -0.000136065 0.000348286 0.000201982 50 6 -0.000077628 0.000015133 -0.000249876 51 1 -0.000041535 0.000007003 0.000026155 52 1 0.000053611 -0.000078988 -0.000014272 53 1 0.000021917 0.000048511 0.000009825 54 6 -0.000021952 -0.000161987 -0.000296943 55 1 0.000112956 -0.000067267 0.000321363 56 6 -0.000047865 0.000120796 -0.000140393 57 1 0.000013971 0.000026780 0.000024500 58 1 0.000024613 0.000017994 0.000019198 59 17 0.000040268 -0.000053172 0.000020598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335946 RMS 0.000234086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14479 NET REACTION COORDINATE UP TO THIS POINT = 19.26326 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.594992 0.168406 0.314301 2 6 0 -2.041341 0.194003 -0.677132 3 6 0 -2.275830 -1.040998 -0.204834 4 6 0 -3.171273 -1.983584 -0.972505 5 6 0 -4.599758 -2.098390 -0.380999 6 6 0 -5.377917 -0.828185 -0.578002 7 1 0 -2.497512 0.449212 -1.635556 8 1 0 -3.249683 -1.663263 -2.016394 9 1 0 -2.735839 -2.989413 -0.982793 10 1 0 -5.105554 -2.926275 -0.895620 11 1 0 -4.533211 -2.375223 0.675466 12 1 0 -5.661849 -0.622377 -1.612802 13 6 0 -6.242780 1.455473 -0.113987 14 1 0 -6.563727 1.436212 -1.157445 15 1 0 -7.098169 1.713859 0.520841 16 1 0 -5.529809 2.279010 -0.002606 17 6 0 -5.174396 0.119284 1.753300 18 1 0 -4.350078 0.822961 1.908114 19 1 0 -5.982881 0.444329 2.416997 20 1 0 -4.824082 -0.861275 2.074635 21 6 0 -1.692580 -1.601026 1.062919 22 1 0 -1.028412 -2.443101 0.835884 23 1 0 -1.117450 -0.868704 1.628401 24 1 0 -2.469183 -1.994810 1.729780 25 6 0 -1.197298 1.280262 -0.087831 26 1 0 -1.819569 2.174355 0.052067 27 1 0 -0.820380 1.011862 0.902180 28 6 0 -0.004907 1.653445 -0.992712 29 1 0 0.653110 0.784940 -1.080547 30 1 0 -0.379314 1.857569 -2.003773 31 6 0 1.848465 2.791397 0.268000 32 1 0 2.312629 3.731739 0.566024 33 6 0 0.747854 2.863435 -0.495520 34 6 0 0.173772 4.192082 -0.906715 35 1 0 -0.872795 4.294736 -0.594365 36 1 0 0.732752 5.025929 -0.476738 37 1 0 0.185841 4.300102 -1.998726 38 6 0 2.555131 1.559885 0.749057 39 1 0 1.974809 0.656281 0.539825 40 7 0 -8.072511 -1.780346 0.263939 41 1 0 -8.296438 -2.404513 -0.510549 42 1 0 -8.009595 -2.326035 1.122963 43 1 0 -8.816392 -1.088378 0.359811 44 1 0 -7.126908 -1.283822 0.071312 45 1 0 2.656259 1.616623 1.839342 46 6 0 3.953745 1.411687 0.117260 47 1 0 3.844947 1.374451 -0.970880 48 1 0 4.537895 2.313613 0.344485 49 6 0 4.710807 0.198835 0.595395 50 6 0 5.131895 0.217535 2.037305 51 1 0 4.269094 0.126182 2.706861 52 1 0 5.833325 -0.577082 2.290517 53 1 0 5.614533 1.171484 2.274368 54 6 0 4.968957 -0.801891 -0.262339 55 1 0 4.646322 -0.689262 -1.295277 56 6 0 5.679356 -2.071214 0.035746 57 1 0 5.134673 -2.932686 -0.352622 58 1 0 5.866035 -2.225289 1.096312 59 17 0 7.300777 -2.133503 -0.779533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3656773 0.0676715 0.0606080 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1851.7835052343 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000035 -0.000074 -0.000019 Rot= 1.000000 0.000006 -0.000002 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96003015 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11018548D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198285 -0.000167764 -0.000264332 2 6 -0.000196865 -0.000291367 -0.000241640 3 6 -0.000024940 -0.000102552 0.000013673 4 6 0.000185290 0.000331267 0.000133716 5 6 -0.000443527 0.000069868 -0.000211860 6 6 0.000038461 -0.000242441 0.000185354 7 1 0.000027897 0.000007588 0.000079413 8 1 0.000020201 -0.000008062 0.000018859 9 1 0.000080151 -0.000010078 -0.000010935 10 1 0.000036351 0.000170272 0.000073046 11 1 0.000015009 0.000007591 0.000062341 12 1 -0.000014417 0.000024671 -0.000092022 13 6 -0.000229428 -0.000082141 -0.000152994 14 1 -0.000064076 -0.000022920 -0.000073738 15 1 0.000023486 0.000064282 -0.000045149 16 1 0.000112401 0.000073210 0.000132435 17 6 0.000099092 -0.000114318 0.000354792 18 1 0.000081392 0.000098107 0.000045365 19 1 -0.000067440 0.000083383 0.000024325 20 1 0.000023800 0.000001013 -0.000019167 21 6 -0.000185488 -0.000337458 0.000041406 22 1 -0.000077038 0.000239469 0.000011589 23 1 0.000049602 0.000032189 -0.000008776 24 1 0.000120333 0.000063421 -0.000147834 25 6 0.000202625 0.000268019 -0.000006607 26 1 0.000051405 0.000058967 0.000018569 27 1 0.000004479 0.000034559 -0.000054372 28 6 -0.000131037 -0.000360578 0.000025595 29 1 -0.000062115 -0.000042749 -0.000010778 30 1 -0.000044724 -0.000019409 0.000016216 31 6 0.000233983 -0.000226380 -0.000060709 32 1 0.000014546 0.000017415 0.000035126 33 6 0.000126421 0.000529397 0.000082192 34 6 -0.000026992 -0.000055795 -0.000535210 35 1 0.000190286 -0.000010566 0.000009410 36 1 -0.000155757 -0.000142091 -0.000139164 37 1 0.000137914 0.000096826 0.000754784 38 6 -0.000025988 0.000128650 -0.000483547 39 1 -0.000044503 -0.000036901 -0.000061726 40 7 -0.000094081 0.000746643 -0.000158523 41 1 -0.000053092 -0.000310335 -0.000438771 42 1 0.000133573 -0.000095912 0.000336671 43 1 0.000308385 -0.000230760 0.000011630 44 1 -0.000263785 -0.000287859 0.000269242 45 1 0.000066569 0.000087597 0.000369532 46 6 -0.000250367 0.000194524 -0.000016396 47 1 -0.000003140 0.000080498 0.000071165 48 1 -0.000057725 -0.000060790 -0.000059043 49 6 0.000095415 -0.000015561 -0.000002318 50 6 -0.000160474 0.000059241 0.000288491 51 1 0.000232297 0.000026350 -0.000128210 52 1 0.000034583 -0.000040802 0.000070770 53 1 -0.000021001 -0.000051073 0.000002417 54 6 -0.000102600 0.000114374 0.000002621 55 1 0.000019081 -0.000052111 -0.000092740 56 6 0.000152220 -0.000234050 0.000078189 57 1 0.000020274 -0.000013407 -0.000017175 58 1 -0.000031212 0.000035109 -0.000043357 59 17 0.000092574 -0.000078270 -0.000041841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754784 RMS 0.000175057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13623 NET REACTION COORDINATE UP TO THIS POINT = 19.39949 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.597876 0.167192 0.314593 2 6 0 -2.041773 0.195559 -0.677598 3 6 0 -2.276928 -1.038879 -0.204362 4 6 0 -3.171597 -1.980269 -0.972361 5 6 0 -4.601210 -2.098134 -0.381345 6 6 0 -5.380006 -0.829494 -0.576821 7 1 0 -2.498155 0.451004 -1.635546 8 1 0 -3.250420 -1.658980 -2.015931 9 1 0 -2.734236 -2.985507 -0.984437 10 1 0 -5.105653 -2.925522 -0.896650 11 1 0 -4.533762 -2.375820 0.675208 12 1 0 -5.666173 -0.623917 -1.611489 13 6 0 -6.246298 1.453364 -0.116273 14 1 0 -6.575079 1.429448 -1.157335 15 1 0 -7.096296 1.718307 0.523145 16 1 0 -5.529778 2.275801 -0.012668 17 6 0 -5.177344 0.120630 1.755059 18 1 0 -4.367609 0.840173 1.915350 19 1 0 -5.994176 0.427878 2.417495 20 1 0 -4.809582 -0.854568 2.072391 21 6 0 -1.693641 -1.600722 1.062033 22 1 0 -1.016199 -2.430236 0.831445 23 1 0 -1.131219 -0.864702 1.635850 24 1 0 -2.468537 -2.010015 1.720187 25 6 0 -1.197224 1.283411 -0.089108 26 1 0 -1.818696 2.178724 0.046461 27 1 0 -0.823130 1.017590 0.902565 28 6 0 -0.003141 1.652269 -0.991986 29 1 0 0.653776 0.782671 -1.076423 30 1 0 -0.375474 1.854501 -2.004220 31 6 0 1.851582 2.792016 0.266309 32 1 0 2.316103 3.732409 0.563958 33 6 0 0.750338 2.864254 -0.495899 34 6 0 0.176267 4.192759 -0.904888 35 1 0 -0.869468 4.295004 -0.591297 36 1 0 0.734710 5.025158 -0.472761 37 1 0 0.190795 4.306368 -1.993754 38 6 0 2.556200 1.561360 0.748706 39 1 0 1.975098 0.657703 0.541301 40 7 0 -8.075292 -1.784757 0.264626 41 1 0 -8.300286 -2.406725 -0.512651 42 1 0 -8.008095 -2.333920 1.122205 43 1 0 -8.817927 -1.093876 0.366472 44 1 0 -7.131363 -1.288840 0.073586 45 1 0 2.658733 1.620835 1.840006 46 6 0 3.953676 1.411961 0.116794 47 1 0 3.844773 1.375309 -0.971039 48 1 0 4.538624 2.313395 0.342972 49 6 0 4.711381 0.198498 0.595416 50 6 0 5.132746 0.217887 2.037992 51 1 0 4.271220 0.127780 2.707668 52 1 0 5.834246 -0.576525 2.292636 53 1 0 5.615686 1.171794 2.273782 54 6 0 4.969737 -0.802740 -0.262116 55 1 0 4.648531 -0.691057 -1.295839 56 6 0 5.681359 -2.072696 0.036091 57 1 0 5.136884 -2.934288 -0.352473 58 1 0 5.867614 -2.226289 1.096623 59 17 0 7.302346 -2.134613 -0.779859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3655098 0.0676291 0.0605697 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1851.4472336102 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000048 0.000049 0.000040 Rot= 1.000000 -0.000014 0.000003 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96003435 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11125533D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020626 0.000202963 0.000403918 2 6 0.000141467 0.000384036 0.000269297 3 6 -0.000060071 0.000245124 -0.000126309 4 6 -0.000291082 -0.000320159 -0.000221007 5 6 0.000552027 0.000015636 0.000273968 6 6 -0.000335011 0.000040918 -0.000345521 7 1 -0.000048363 -0.000035408 -0.000082006 8 1 -0.000017217 0.000006958 0.000028016 9 1 -0.000106740 0.000027039 0.000016105 10 1 -0.000051587 -0.000171105 -0.000103499 11 1 -0.000045844 0.000011478 -0.000140483 12 1 0.000091157 -0.000058418 0.000111349 13 6 0.000015531 0.000256808 0.000235005 14 1 0.000097182 0.000038140 -0.000002186 15 1 -0.000000319 -0.000069884 -0.000050676 16 1 -0.000192982 -0.000230011 -0.000119944 17 6 -0.000255179 0.000153049 -0.000348378 18 1 -0.000042975 -0.000068007 -0.000075072 19 1 0.000067878 -0.000002326 0.000072974 20 1 0.000038097 -0.000062027 0.000066802 21 6 0.000163168 0.000487954 0.000007605 22 1 0.000108757 -0.000239204 -0.000000177 23 1 -0.000056077 -0.000040073 0.000030145 24 1 -0.000076735 -0.000135483 0.000178029 25 6 -0.000331668 -0.000233210 0.000000946 26 1 -0.000018013 -0.000023238 0.000028149 27 1 0.000029728 -0.000043004 0.000031112 28 6 0.000301570 0.000461360 -0.000004279 29 1 0.000032791 0.000033497 -0.000024711 30 1 0.000006801 0.000006989 -0.000003597 31 6 -0.000078593 0.000232964 0.000043401 32 1 0.000009699 -0.000028553 0.000003290 33 6 -0.000114653 -0.000458006 -0.000160299 34 6 0.000060432 0.000086247 0.000694453 35 1 -0.000134651 0.000006560 -0.000104920 36 1 0.000068604 0.000102574 0.000194117 37 1 -0.000109229 -0.000037153 -0.000887930 38 6 0.000248448 -0.000209746 0.000529405 39 1 0.000003606 0.000042560 0.000033186 40 7 0.000238390 -0.001096571 0.000211810 41 1 0.000027325 0.000258194 0.000256895 42 1 -0.000113798 0.000168286 -0.000347814 43 1 -0.000392298 0.000335409 -0.000032190 44 1 0.000263368 0.000190780 -0.000074853 45 1 -0.000090690 -0.000071600 -0.000401811 46 6 0.000417749 -0.000306419 0.000134474 47 1 -0.000017880 -0.000090018 -0.000144457 48 1 0.000006246 0.000048404 0.000043536 49 6 0.000010311 -0.000057313 -0.000052959 50 6 0.000286036 0.000004427 -0.000339404 51 1 -0.000344812 -0.000033514 0.000194990 52 1 -0.000050855 0.000020197 -0.000096257 53 1 0.000050041 0.000062639 0.000015547 54 6 0.000200659 -0.000137418 0.000090411 55 1 -0.000038888 0.000032913 0.000095355 56 6 -0.000222199 0.000296339 -0.000114764 57 1 0.000005829 0.000041425 0.000032331 58 1 0.000052362 -0.000006322 0.000060856 59 17 0.000063776 -0.000037679 0.000018029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096571 RMS 0.000212869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13852 NET REACTION COORDINATE UP TO THIS POINT = 19.53800 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.600898 0.167004 0.315055 2 6 0 -2.042916 0.198252 -0.676906 3 6 0 -2.278037 -1.036514 -0.204662 4 6 0 -3.172013 -1.980237 -0.972915 5 6 0 -4.599812 -2.098419 -0.380553 6 6 0 -5.381372 -0.830116 -0.576698 7 1 0 -2.499056 0.453082 -1.635616 8 1 0 -3.251129 -1.658432 -2.015914 9 1 0 -2.734355 -2.985064 -0.984511 10 1 0 -5.103943 -2.927061 -0.895614 11 1 0 -4.533090 -2.376234 0.675348 12 1 0 -5.665526 -0.625338 -1.611464 13 6 0 -6.250963 1.452486 -0.116092 14 1 0 -6.580046 1.427177 -1.157362 15 1 0 -7.100629 1.716949 0.523194 16 1 0 -5.535135 2.274211 -0.015818 17 6 0 -5.181304 0.121436 1.754953 18 1 0 -4.381500 0.852117 1.917327 19 1 0 -6.001947 0.415495 2.419627 20 1 0 -4.799725 -0.849929 2.070551 21 6 0 -1.693586 -1.597198 1.062891 22 1 0 -0.999847 -2.414270 0.832118 23 1 0 -1.148829 -0.856100 1.647481 24 1 0 -2.465802 -2.026779 1.712911 25 6 0 -1.197859 1.283936 -0.088246 26 1 0 -1.818666 2.179240 0.049939 27 1 0 -0.822068 1.015807 0.902318 28 6 0 -0.003091 1.654420 -0.992140 29 1 0 0.653333 0.784627 -1.078396 30 1 0 -0.376019 1.858265 -2.003775 31 6 0 1.852256 2.791884 0.266913 32 1 0 2.316621 3.732091 0.564793 33 6 0 0.750644 2.863918 -0.495323 34 6 0 0.177326 4.193028 -0.906181 35 1 0 -0.874034 4.288404 -0.611035 36 1 0 0.724816 5.025725 -0.460861 37 1 0 0.206620 4.309751 -1.996791 38 6 0 2.559316 1.560206 0.748014 39 1 0 1.978812 0.656872 0.538744 40 7 0 -8.074328 -1.787970 0.263887 41 1 0 -8.297517 -2.412657 -0.510945 42 1 0 -8.011209 -2.332738 1.123267 43 1 0 -8.818930 -1.096611 0.359367 44 1 0 -7.128896 -1.291180 0.073511 45 1 0 2.659802 1.618009 1.838445 46 6 0 3.958005 1.411137 0.116867 47 1 0 3.849401 1.373712 -0.971445 48 1 0 4.542762 2.312707 0.343969 49 6 0 4.714061 0.197935 0.595557 50 6 0 5.134156 0.217028 2.037886 51 1 0 4.270693 0.123301 2.706695 52 1 0 5.836752 -0.576463 2.291121 53 1 0 5.614766 1.171689 2.276019 54 6 0 4.971491 -0.803048 -0.261840 55 1 0 4.648689 -0.690438 -1.294820 56 6 0 5.681154 -2.072316 0.036395 57 1 0 5.136057 -2.933896 -0.351031 58 1 0 5.869039 -2.225874 1.096899 59 17 0 7.302004 -2.135276 -0.780255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3654758 0.0676006 0.0605470 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1851.2494285802 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000024 -0.000048 -0.000037 Rot= 1.000000 0.000001 0.000009 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96003682 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11212008D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101373 -0.000332894 -0.000375504 2 6 -0.000306428 -0.000228617 -0.000487650 3 6 0.000077962 -0.000376428 0.000358419 4 6 0.000307170 0.000479882 0.000436230 5 6 -0.000525282 0.000084545 -0.000371138 6 6 0.000132696 0.000033308 0.000554884 7 1 0.000072908 0.000033639 0.000159489 8 1 -0.000049861 -0.000010939 -0.000216199 9 1 0.000086755 -0.000034853 -0.000006854 10 1 0.000017342 0.000173532 0.000072483 11 1 0.000098639 0.000004860 0.000252982 12 1 -0.000109399 0.000072875 -0.000182408 13 6 -0.000274239 -0.000571014 -0.000468053 14 1 0.000046990 -0.000013275 0.000196726 15 1 -0.000137097 0.000052230 0.000119836 16 1 0.000297275 0.000413090 0.000135721 17 6 0.000145656 -0.000164112 0.000486500 18 1 -0.000209560 -0.000247625 -0.000033351 19 1 0.000231648 -0.000006989 -0.000248622 20 1 -0.000153378 0.000425597 -0.000190438 21 6 -0.000174704 -0.000284325 0.000083676 22 1 -0.000149805 0.000241549 -0.000002435 23 1 -0.000083100 -0.000104742 -0.000157974 24 1 0.000252603 0.000243852 -0.000276911 25 6 0.000438903 0.000334372 0.000029875 26 1 0.000048059 0.000075990 0.000017850 27 1 -0.000014427 0.000041295 -0.000077246 28 6 -0.000354654 -0.000403267 0.000072614 29 1 -0.000019188 -0.000041338 0.000001989 30 1 -0.000056834 -0.000013384 -0.000023093 31 6 0.000226553 -0.000466969 -0.000050633 32 1 0.000016358 0.000068139 0.000034220 33 6 0.000245860 0.000535982 0.000173974 34 6 0.000146152 -0.000327617 -0.000684053 35 1 -0.000278398 0.000041434 0.000213193 36 1 0.000078686 0.000134071 -0.000057603 37 1 0.000151355 0.000023755 0.000597922 38 6 -0.000153909 0.000369451 -0.000411075 39 1 -0.000081435 -0.000107123 -0.000026373 40 7 -0.000287208 0.000583881 -0.000241000 41 1 0.000102484 -0.000104803 -0.000147229 42 1 0.000026278 -0.000306572 0.000428296 43 1 0.000389162 -0.000228070 -0.000029504 44 1 -0.000227491 -0.000092122 -0.000021595 45 1 0.000086744 -0.000006713 0.000287681 46 6 -0.000295972 0.000269855 -0.000163280 47 1 0.000023114 0.000080420 0.000165282 48 1 -0.000066893 -0.000059091 -0.000057626 49 6 0.000031355 0.000197537 0.000145474 50 6 -0.000317020 -0.000038644 0.000297604 51 1 0.000368830 0.000063600 -0.000222255 52 1 0.000077437 -0.000077835 0.000094123 53 1 -0.000030595 -0.000040540 -0.000013075 54 6 -0.000178760 0.000133142 -0.000138016 55 1 0.000051518 -0.000055900 -0.000039141 56 6 0.000335000 -0.000370469 0.000159274 57 1 0.000004493 -0.000034452 -0.000026491 58 1 -0.000068637 0.000044165 -0.000082803 59 17 0.000089662 -0.000105325 -0.000046690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684053 RMS 0.000232857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13749 NET REACTION COORDINATE UP TO THIS POINT = 19.67550 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.603606 0.166475 0.314099 2 6 0 -2.043187 0.200869 -0.676366 3 6 0 -2.277928 -1.034179 -0.204003 4 6 0 -3.171761 -1.976133 -0.972409 5 6 0 -4.600583 -2.096066 -0.380921 6 6 0 -5.382318 -0.829257 -0.577276 7 1 0 -2.500698 0.457560 -1.633236 8 1 0 -3.251341 -1.655344 -2.016396 9 1 0 -2.732959 -2.980755 -0.984389 10 1 0 -5.104041 -2.925262 -0.894921 11 1 0 -4.531559 -2.372565 0.676157 12 1 0 -5.668518 -0.624456 -1.612325 13 6 0 -6.255890 1.450949 -0.115695 14 1 0 -6.577334 1.429276 -1.158534 15 1 0 -7.111767 1.708090 0.519381 16 1 0 -5.544639 2.277235 -0.004691 17 6 0 -5.184818 0.120582 1.753861 18 1 0 -4.382057 0.846026 1.915691 19 1 0 -6.003834 0.419970 2.416306 20 1 0 -4.808902 -0.851147 2.069340 21 6 0 -1.692905 -1.597477 1.060769 22 1 0 -0.990465 -2.405728 0.825924 23 1 0 -1.157203 -0.855163 1.652131 24 1 0 -2.464018 -2.038125 1.703675 25 6 0 -1.196405 1.286939 -0.088017 26 1 0 -1.815867 2.183284 0.049380 27 1 0 -0.821323 1.018983 0.902626 28 6 0 -0.002559 1.653919 -0.991961 29 1 0 0.653175 0.783339 -1.076995 30 1 0 -0.375123 1.857279 -2.003919 31 6 0 1.853182 2.791505 0.267147 32 1 0 2.317224 3.731871 0.566006 33 6 0 0.752391 2.864417 -0.495485 34 6 0 0.180352 4.193057 -0.907864 35 1 0 -0.876580 4.282339 -0.628548 36 1 0 0.717161 5.026050 -0.449121 37 1 0 0.229109 4.317111 -1.995557 38 6 0 2.558127 1.560581 0.748622 39 1 0 1.976777 0.657119 0.540645 40 7 0 -8.074849 -1.792828 0.266987 41 1 0 -8.293655 -2.424099 -0.503898 42 1 0 -8.013184 -2.331648 1.131081 43 1 0 -8.819475 -1.101580 0.354579 44 1 0 -7.131400 -1.295203 0.073933 45 1 0 2.660966 1.618531 1.839672 46 6 0 3.955726 1.411395 0.116589 47 1 0 3.847296 1.374732 -0.971278 48 1 0 4.540402 2.312918 0.343269 49 6 0 4.713483 0.197994 0.595378 50 6 0 5.134779 0.216718 2.037711 51 1 0 4.273192 0.124584 2.707301 52 1 0 5.837551 -0.576867 2.291368 53 1 0 5.616257 1.171243 2.274441 54 6 0 4.972066 -0.803423 -0.262030 55 1 0 4.650570 -0.691747 -1.295579 56 6 0 5.683671 -2.073490 0.036672 57 1 0 5.138701 -2.935175 -0.350979 58 1 0 5.870203 -2.226100 1.097215 59 17 0 7.304059 -2.136849 -0.780115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3654358 0.0675699 0.0605197 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1851.1517048724 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000049 -0.000004 0.000007 Rot= 1.000000 -0.000017 0.000003 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96003964 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10877401D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235144 0.000373080 0.000105009 2 6 0.000069897 0.000121880 0.000417845 3 6 -0.000077706 0.000523208 -0.000338645 4 6 -0.000192537 -0.000295400 -0.000454367 5 6 0.000377675 -0.000145913 0.000378740 6 6 -0.000384648 -0.000086265 -0.000612036 7 1 -0.000091186 -0.000034365 -0.000189980 8 1 0.000044234 0.000002671 0.000232283 9 1 -0.000095773 0.000010335 -0.000002082 10 1 0.000052273 -0.000046945 -0.000024723 11 1 -0.000138881 0.000064637 -0.000333167 12 1 0.000164505 -0.000097124 0.000248938 13 6 0.000088221 0.000330191 0.000377281 14 1 -0.000100485 0.000021307 -0.000318696 15 1 0.000107895 -0.000008340 -0.000111932 16 1 -0.000284951 -0.000357710 -0.000047921 17 6 -0.000281999 0.000075591 -0.000226072 18 1 0.000454967 0.000380866 0.000076884 19 1 -0.000253092 0.000089281 0.000271649 20 1 0.000196061 -0.000569690 0.000273480 21 6 0.000211392 -0.000010334 0.000242846 22 1 -0.000142397 0.000087723 0.000115718 23 1 -0.000055789 -0.000110569 -0.000085095 24 1 0.000167855 0.000038800 0.000025302 25 6 -0.000333090 -0.000321643 0.000015171 26 1 -0.000019819 0.000018494 0.000013958 27 1 0.000054162 -0.000021208 0.000073094 28 6 0.000414975 0.000298759 -0.000079657 29 1 -0.000034025 0.000068811 -0.000038144 30 1 -0.000005981 -0.000012876 0.000005727 31 6 0.000001265 0.000334561 0.000212303 32 1 0.000000059 -0.000080080 -0.000025209 33 6 -0.000207625 -0.000210907 -0.000171742 34 6 -0.000039233 0.000144223 0.000353712 35 1 0.000181263 0.000048977 -0.000056246 36 1 -0.000035590 -0.000131473 -0.000061997 37 1 -0.000120763 0.000005208 -0.000323720 38 6 0.000171329 -0.000336195 0.000314738 39 1 0.000040991 0.000061369 0.000002295 40 7 0.000193325 -0.000196680 -0.000106969 41 1 -0.000057429 -0.000006806 -0.000073947 42 1 0.000068946 0.000152462 -0.000060507 43 1 -0.000243257 0.000037490 0.000042475 44 1 0.000112768 -0.000093457 0.000205795 45 1 -0.000090894 0.000008546 -0.000221946 46 6 0.000384048 -0.000295526 0.000208333 47 1 -0.000042331 -0.000069592 -0.000142055 48 1 0.000010683 0.000027820 0.000015704 49 6 0.000036964 -0.000196290 -0.000231939 50 6 0.000238315 0.000129396 -0.000162634 51 1 -0.000247395 -0.000026596 0.000159106 52 1 -0.000056744 0.000029731 -0.000064771 53 1 0.000021898 0.000003762 0.000022231 54 6 0.000197785 -0.000102757 0.000165610 55 1 -0.000020512 -0.000003741 0.000028733 56 6 -0.000328404 0.000397901 -0.000202634 57 1 -0.000008445 0.000039177 0.000046508 58 1 0.000079037 -0.000042169 0.000098321 59 17 0.000083335 -0.000015607 0.000019045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612036 RMS 0.000197051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13531 NET REACTION COORDINATE UP TO THIS POINT = 19.81081 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.608566 0.165268 0.314764 2 6 0 -2.042914 0.202711 -0.676213 3 6 0 -2.278455 -1.031950 -0.204269 4 6 0 -3.172102 -1.975278 -0.972906 5 6 0 -4.599802 -2.096887 -0.379892 6 6 0 -5.384683 -0.830800 -0.576770 7 1 0 -2.499884 0.458678 -1.634245 8 1 0 -3.252393 -1.652148 -2.015414 9 1 0 -2.732795 -2.979376 -0.986308 10 1 0 -5.101750 -2.927085 -0.893979 11 1 0 -4.532056 -2.372925 0.676201 12 1 0 -5.668439 -0.626863 -1.611696 13 6 0 -6.263205 1.448097 -0.116700 14 1 0 -6.575816 1.428633 -1.163100 15 1 0 -7.126102 1.699001 0.510864 16 1 0 -5.557704 2.276267 0.004298 17 6 0 -5.188006 0.121693 1.755610 18 1 0 -4.373101 0.836386 1.911238 19 1 0 -6.001655 0.436967 2.417988 20 1 0 -4.825987 -0.854372 2.078387 21 6 0 -1.692521 -1.594787 1.061652 22 1 0 -0.999847 -2.410956 0.828408 23 1 0 -1.146202 -0.855119 1.645950 24 1 0 -2.463671 -2.024162 1.711637 25 6 0 -1.195299 1.286912 -0.087928 26 1 0 -1.814014 2.183549 0.051196 27 1 0 -0.818924 1.017823 0.902189 28 6 0 -0.000603 1.655485 -0.992649 29 1 0 0.654682 0.785071 -1.079823 30 1 0 -0.374119 1.860411 -2.003908 31 6 0 1.854667 2.791510 0.268658 32 1 0 2.318804 3.731385 0.567913 33 6 0 0.754177 2.864597 -0.495081 34 6 0 0.183485 4.193797 -0.908350 35 1 0 -0.873831 4.283211 -0.632558 36 1 0 0.719198 5.026258 -0.448436 37 1 0 0.234315 4.317616 -1.996778 38 6 0 2.560940 1.559427 0.748691 39 1 0 1.980231 0.656288 0.538652 40 7 0 -8.076479 -1.795197 0.265083 41 1 0 -8.290371 -2.433654 -0.501831 42 1 0 -8.020126 -2.324884 1.135322 43 1 0 -8.822995 -1.103933 0.341702 44 1 0 -7.131138 -1.299277 0.075940 45 1 0 2.661843 1.615957 1.839333 46 6 0 3.959242 1.410732 0.116995 47 1 0 3.849776 1.373744 -0.971270 48 1 0 4.543779 2.312514 0.343592 49 6 0 4.715932 0.197736 0.595422 50 6 0 5.136207 0.217395 2.037944 51 1 0 4.273404 0.126224 2.707131 52 1 0 5.837682 -0.577004 2.292057 53 1 0 5.618580 1.171388 2.274881 54 6 0 4.973670 -0.803344 -0.261886 55 1 0 4.651765 -0.691386 -1.295248 56 6 0 5.683126 -2.072878 0.036697 57 1 0 5.137084 -2.934411 -0.349630 58 1 0 5.871822 -2.226003 1.097145 59 17 0 7.303596 -2.137215 -0.781002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3653750 0.0675293 0.0604887 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1850.8127460348 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000010 -0.000014 0.000000 Rot= 1.000000 0.000020 0.000006 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96004997 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10879876D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163502 -0.000327925 0.000107972 2 6 -0.000186229 0.000003558 -0.000420809 3 6 0.000098787 -0.000483342 0.000327468 4 6 0.000046837 0.000355045 0.000404644 5 6 -0.000271360 0.000318127 -0.000418168 6 6 0.000214723 -0.000098102 0.000516790 7 1 0.000076993 0.000019492 0.000181055 8 1 -0.000068564 -0.000018053 -0.000212846 9 1 0.000058347 -0.000049863 -0.000010221 10 1 -0.000045015 0.000036357 -0.000009188 11 1 0.000129928 -0.000075078 0.000373390 12 1 -0.000149201 0.000064671 -0.000234905 13 6 -0.000357876 -0.000294462 -0.000132616 14 1 0.000126068 -0.000016025 0.000193058 15 1 -0.000030362 0.000013235 0.000075624 16 1 0.000198810 0.000276847 -0.000049437 17 6 -0.000182883 -0.000116945 -0.000280126 18 1 -0.000030528 -0.000042486 -0.000032364 19 1 -0.000013438 0.000070874 -0.000008454 20 1 -0.000002606 0.000104775 -0.000177080 21 6 -0.000195169 0.000255259 -0.000219435 22 1 0.000140442 -0.000195289 -0.000095619 23 1 -0.000002658 0.000079612 -0.000002437 24 1 -0.000092629 0.000025666 0.000050191 25 6 0.000398138 0.000252259 0.000020834 26 1 0.000036928 0.000038852 0.000010264 27 1 -0.000044053 0.000030595 -0.000091067 28 6 -0.000344716 -0.000077068 0.000065048 29 1 0.000030934 -0.000087925 0.000025073 30 1 -0.000022766 -0.000015833 -0.000006886 31 6 0.000052955 -0.000322294 -0.000098952 32 1 0.000038137 0.000071043 0.000031961 33 6 0.000255084 0.000219188 0.000139479 34 6 0.000059891 -0.000150390 -0.000285741 35 1 -0.000123517 0.000067788 0.000116682 36 1 0.000102762 0.000093780 0.000020994 37 1 -0.000032704 -0.000028129 0.000173125 38 6 -0.000125125 0.000180390 -0.000179832 39 1 -0.000065137 -0.000049261 -0.000019720 40 7 -0.000206134 -0.000226433 0.000144770 41 1 0.000162385 0.000146870 0.000280494 42 1 -0.000083303 -0.000021154 -0.000253600 43 1 0.000194994 -0.000117961 -0.000048777 44 1 -0.000101120 0.000116352 -0.000174179 45 1 0.000060853 0.000004692 0.000170606 46 6 -0.000212535 0.000236068 -0.000236219 47 1 0.000063648 0.000018788 0.000168810 48 1 -0.000041912 -0.000040371 -0.000018167 49 6 0.000020564 0.000156242 0.000188347 50 6 -0.000022318 -0.000111618 0.000053336 51 1 0.000093523 0.000006755 -0.000080145 52 1 0.000012988 -0.000022612 0.000044075 53 1 0.000004248 0.000013980 -0.000024476 54 6 -0.000084885 0.000057381 -0.000086105 55 1 -0.000009170 0.000011975 0.000007550 56 6 0.000343300 -0.000307063 0.000184891 57 1 0.000046565 -0.000017175 -0.000049670 58 1 -0.000082176 0.000068285 -0.000093900 59 17 -0.000002243 -0.000101946 -0.000025392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516790 RMS 0.000164609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13644 NET REACTION COORDINATE UP TO THIS POINT = 19.94725 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.609857 0.165007 0.314661 2 6 0 -2.042256 0.203465 -0.676614 3 6 0 -2.277583 -1.031795 -0.204346 4 6 0 -3.172411 -1.973325 -0.972374 5 6 0 -4.600278 -2.095064 -0.379490 6 6 0 -5.384426 -0.830017 -0.576949 7 1 0 -2.499242 0.460419 -1.633589 8 1 0 -3.253439 -1.651345 -2.015978 9 1 0 -2.732953 -2.977719 -0.985880 10 1 0 -5.102552 -2.926139 -0.891957 11 1 0 -4.529616 -2.370382 0.677927 12 1 0 -5.669496 -0.626415 -1.612567 13 6 0 -6.265888 1.447726 -0.115158 14 1 0 -6.576144 1.429890 -1.161761 15 1 0 -7.129954 1.696042 0.512322 16 1 0 -5.561685 2.278035 0.008055 17 6 0 -5.191220 0.120045 1.754251 18 1 0 -4.363906 0.821066 1.907507 19 1 0 -5.999487 0.451638 2.415547 20 1 0 -4.844968 -0.861150 2.078541 21 6 0 -1.693581 -1.593665 1.061452 22 1 0 -1.021002 -2.428373 0.831354 23 1 0 -1.125785 -0.859522 1.632592 24 1 0 -2.468692 -1.997753 1.723899 25 6 0 -1.194572 1.288909 -0.088128 26 1 0 -1.813567 2.185333 0.050441 27 1 0 -0.819094 1.020120 0.902114 28 6 0 -0.000822 1.655942 -0.992424 29 1 0 0.654510 0.785057 -1.078377 30 1 0 -0.373705 1.860030 -2.004146 31 6 0 1.855514 2.791229 0.267254 32 1 0 2.320364 3.731146 0.566118 33 6 0 0.755120 2.865196 -0.495769 34 6 0 0.184196 4.194502 -0.908360 35 1 0 -0.867825 4.292039 -0.615233 36 1 0 0.731528 5.027143 -0.462549 37 1 0 0.217880 4.311350 -1.997344 38 6 0 2.559833 1.559721 0.748431 39 1 0 1.978876 0.656506 0.538751 40 7 0 -8.076624 -1.798625 0.265384 41 1 0 -8.289730 -2.433260 -0.503872 42 1 0 -8.017081 -2.333553 1.131009 43 1 0 -8.824172 -1.109492 0.346541 44 1 0 -7.134079 -1.298047 0.074308 45 1 0 2.661541 1.616981 1.839647 46 6 0 3.958016 1.411152 0.117411 47 1 0 3.850605 1.374543 -0.970537 48 1 0 4.542025 2.312821 0.345199 49 6 0 4.715875 0.197872 0.595951 50 6 0 5.137458 0.216534 2.037942 51 1 0 4.275089 0.127917 2.707686 52 1 0 5.837227 -0.579293 2.292303 53 1 0 5.622283 1.169700 2.273719 54 6 0 4.974103 -0.803297 -0.261722 55 1 0 4.651567 -0.691050 -1.294911 56 6 0 5.685143 -2.073688 0.036495 57 1 0 5.139482 -2.934841 -0.351290 58 1 0 5.871625 -2.226409 1.096998 59 17 0 7.305050 -2.138225 -0.780822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3653162 0.0675091 0.0604692 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1850.7691771743 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000079 -0.000001 0.000022 Rot= 1.000000 0.000002 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96005534 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10591882D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410033 0.000249162 -0.000277866 2 6 0.000154942 -0.000113203 0.000453040 3 6 -0.000070467 0.000756240 -0.000307426 4 6 -0.000072813 -0.000288691 -0.000447611 5 6 0.000308623 -0.000301621 0.000498554 6 6 -0.000459277 0.000120008 -0.000379223 7 1 -0.000122494 -0.000022193 -0.000221601 8 1 0.000056576 -0.000022756 0.000277755 9 1 -0.000110162 0.000070445 -0.000026323 10 1 0.000069917 0.000047685 -0.000024979 11 1 -0.000149367 0.000127890 -0.000399472 12 1 0.000131176 -0.000032998 0.000304324 13 6 0.000125113 0.000245048 0.000117705 14 1 -0.000075253 -0.000011218 -0.000104786 15 1 0.000087135 -0.000038076 -0.000102697 16 1 -0.000170290 -0.000262995 -0.000042389 17 6 0.000146142 -0.000015852 0.000483873 18 1 -0.000051531 -0.000056618 -0.000011270 19 1 0.000140904 -0.000141220 -0.000080476 20 1 -0.000005308 0.000099435 0.000141948 21 6 0.000202585 -0.000232142 0.000417469 22 1 -0.000175932 0.000214607 0.000065229 23 1 -0.000079361 -0.000089716 -0.000081032 24 1 0.000182075 0.000073436 -0.000167075 25 6 -0.000284114 -0.000379575 -0.000051109 26 1 -0.000033312 0.000038427 0.000001469 27 1 0.000036617 0.000017688 0.000089825 28 6 0.000281972 0.000050198 -0.000129820 29 1 -0.000090052 0.000065291 -0.000016766 30 1 -0.000003417 -0.000022968 0.000033419 31 6 0.000109710 0.000313450 0.000163124 32 1 0.000019955 -0.000058790 -0.000024799 33 6 -0.000287767 0.000090337 -0.000226825 34 6 0.000117236 -0.000074619 0.000245085 35 1 -0.000115342 -0.000039414 0.000056850 36 1 0.000106805 0.000058153 0.000061343 37 1 -0.000014373 0.000037740 -0.000349253 38 6 0.000156891 -0.000257339 0.000279725 39 1 -0.000011390 0.000019856 0.000036333 40 7 0.000155636 0.000553101 -0.000577653 41 1 -0.000091572 -0.000197912 -0.000305504 42 1 0.000109859 -0.000197186 0.000585329 43 1 -0.000139555 -0.000074113 0.000083861 44 1 0.000057205 -0.000201401 0.000196748 45 1 -0.000082168 -0.000033726 -0.000241631 46 6 0.000361464 -0.000229643 0.000242671 47 1 -0.000071024 0.000000450 -0.000148066 48 1 0.000030614 0.000027805 -0.000026725 49 6 0.000016146 -0.000166691 -0.000220992 50 6 0.000013568 0.000171911 0.000060534 51 1 -0.000013468 0.000014506 0.000023366 52 1 0.000006311 -0.000015013 -0.000027652 53 1 -0.000011542 -0.000045688 0.000029299 54 6 0.000136778 -0.000110739 0.000098621 55 1 0.000033836 -0.000052265 0.000023178 56 6 -0.000370326 0.000382966 -0.000241859 57 1 -0.000022988 0.000012249 0.000070513 58 1 0.000105813 -0.000071187 0.000107748 59 17 0.000133094 -0.000000516 0.000013942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756240 RMS 0.000199547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14224 NET REACTION COORDINATE UP TO THIS POINT = 20.08948 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.614160 0.163162 0.314760 2 6 0 -2.042686 0.205110 -0.676307 3 6 0 -2.279187 -1.028949 -0.203632 4 6 0 -3.173047 -1.971829 -0.972590 5 6 0 -4.601036 -2.096368 -0.379917 6 6 0 -5.388519 -0.831982 -0.576516 7 1 0 -2.499029 0.460719 -1.634703 8 1 0 -3.254099 -1.647321 -2.014587 9 1 0 -2.732776 -2.975478 -0.988422 10 1 0 -5.101062 -2.927090 -0.894553 11 1 0 -4.532553 -2.372364 0.676305 12 1 0 -5.673287 -0.628319 -1.611340 13 6 0 -6.270535 1.445047 -0.116829 14 1 0 -6.590749 1.422704 -1.160530 15 1 0 -7.128305 1.698933 0.516145 16 1 0 -5.563022 2.273124 -0.004723 17 6 0 -5.192411 0.119176 1.755125 18 1 0 -4.366543 0.821407 1.906888 19 1 0 -6.000213 0.448319 2.416991 20 1 0 -4.844532 -0.860626 2.080339 21 6 0 -1.694829 -1.590996 1.062870 22 1 0 -1.030297 -2.431494 0.833148 23 1 0 -1.118719 -0.859041 1.628365 24 1 0 -2.470855 -1.985812 1.729235 25 6 0 -1.195702 1.289869 -0.088150 26 1 0 -1.814703 2.186871 0.047518 27 1 0 -0.822306 1.023212 0.903737 28 6 0 0.000396 1.655400 -0.991149 29 1 0 0.654670 0.783825 -1.074771 30 1 0 -0.371010 1.858122 -2.003518 31 6 0 1.858229 2.791369 0.266826 32 1 0 2.324594 3.731225 0.563165 33 6 0 0.756937 2.864998 -0.495825 34 6 0 0.187111 4.194466 -0.907817 35 1 0 -0.858857 4.300645 -0.594286 36 1 0 0.748708 5.026981 -0.478638 37 1 0 0.199462 4.302605 -1.999156 38 6 0 2.563433 1.559480 0.748673 39 1 0 1.982606 0.656090 0.539442 40 7 0 -8.079561 -1.799490 0.263675 41 1 0 -8.296640 -2.429788 -0.509168 42 1 0 -8.016265 -2.339045 1.127920 43 1 0 -8.826886 -1.111356 0.353034 44 1 0 -7.135947 -1.300635 0.074424 45 1 0 2.664036 1.616326 1.839107 46 6 0 3.962134 1.411132 0.117380 47 1 0 3.853231 1.374683 -0.970779 48 1 0 4.546574 2.312891 0.344305 49 6 0 4.718800 0.197919 0.596065 50 6 0 5.139239 0.218009 2.038850 51 1 0 4.276305 0.131384 2.707822 52 1 0 5.837700 -0.578642 2.294641 53 1 0 5.625112 1.170550 2.274408 54 6 0 4.976328 -0.803380 -0.261309 55 1 0 4.655043 -0.691256 -1.294809 56 6 0 5.685490 -2.073440 0.037010 57 1 0 5.138831 -2.934639 -0.349302 58 1 0 5.874347 -2.226885 1.097249 59 17 0 7.305094 -2.138414 -0.781807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3653310 0.0674604 0.0604325 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1850.4699016781 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000020 -0.000014 -0.000001 Rot= 1.000000 0.000023 0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96005902 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10861744D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070083 0.000031855 0.000323422 2 6 -0.000199825 0.000167087 -0.000411358 3 6 -0.000016781 -0.000607412 0.000165288 4 6 -0.000117966 0.000286962 0.000314285 5 6 -0.000024632 0.000373505 -0.000268883 6 6 0.000263399 -0.000386711 0.000016850 7 1 0.000080866 0.000015362 0.000162723 8 1 -0.000080699 0.000025018 -0.000233381 9 1 0.000037681 -0.000050195 0.000054737 10 1 -0.000077791 -0.000085498 -0.000035122 11 1 0.000086767 -0.000095146 0.000261771 12 1 -0.000094708 0.000004429 -0.000203487 13 6 -0.000126758 -0.000118017 0.000083207 14 1 0.000098003 -0.000090434 -0.000043409 15 1 -0.000110347 0.000074837 0.000118944 16 1 0.000099012 0.000151789 0.000029980 17 6 -0.000295502 0.000031318 -0.000509879 18 1 0.000151573 0.000181410 -0.000000815 19 1 -0.000194819 0.000138396 0.000176761 20 1 0.000136577 -0.000244908 -0.000013681 21 6 -0.000093560 0.000242632 -0.000048373 22 1 0.000024448 -0.000037842 0.000009930 23 1 -0.000117721 -0.000093901 -0.000009614 24 1 0.000072894 -0.000010061 0.000020201 25 6 0.000133896 0.000312075 0.000102165 26 1 0.000040927 0.000020505 0.000008085 27 1 -0.000012558 0.000002527 -0.000086990 28 6 -0.000029465 0.000135295 0.000163420 29 1 0.000057751 -0.000030304 -0.000012068 30 1 -0.000034805 -0.000007738 -0.000049774 31 6 0.000067789 -0.000240032 -0.000115533 32 1 0.000000405 -0.000009913 0.000020126 33 6 0.000336443 -0.000171216 0.000141499 34 6 -0.000307628 0.000234707 -0.000179628 35 1 0.000222005 0.000019343 -0.000107732 36 1 -0.000132052 -0.000171877 -0.000090171 37 1 0.000051472 0.000056720 0.000333019 38 6 -0.000066282 0.000130708 -0.000385703 39 1 0.000008367 0.000014752 -0.000081185 40 7 0.000105028 -0.000835728 0.000413425 41 1 0.000128154 0.000156640 0.000356450 42 1 -0.000141343 0.000157801 -0.000614327 43 1 -0.000060654 0.000205743 -0.000047178 44 1 -0.000064863 0.000171499 -0.000131485 45 1 0.000063748 0.000098171 0.000306552 46 6 -0.000160006 0.000072518 -0.000033178 47 1 0.000040003 -0.000039531 0.000062997 48 1 -0.000067734 -0.000034169 0.000021796 49 6 0.000075741 0.000085690 0.000152451 50 6 0.000117615 -0.000144788 -0.000206038 51 1 -0.000106716 -0.000031409 0.000067541 52 1 -0.000030207 0.000012560 -0.000020763 53 1 0.000022381 0.000033263 -0.000048718 54 6 -0.000022482 0.000086650 0.000090390 55 1 -0.000056138 0.000027774 -0.000000275 56 6 0.000183724 -0.000206954 0.000069785 57 1 0.000036695 0.000007492 -0.000029112 58 1 -0.000039564 0.000075977 -0.000004929 59 17 0.000070161 -0.000099226 -0.000025011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835728 RMS 0.000175036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13755 NET REACTION COORDINATE UP TO THIS POINT = 20.22703 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.618112 0.163023 0.315321 2 6 0 -2.043388 0.207411 -0.676469 3 6 0 -2.279767 -1.027355 -0.203478 4 6 0 -3.173995 -1.969606 -0.971801 5 6 0 -4.600963 -2.094750 -0.378320 6 6 0 -5.389268 -0.831895 -0.576266 7 1 0 -2.499460 0.463454 -1.634363 8 1 0 -3.256336 -1.646393 -2.014888 9 1 0 -2.733191 -2.973302 -0.986434 10 1 0 -5.100984 -2.927132 -0.891356 11 1 0 -4.530554 -2.370253 0.678579 12 1 0 -5.673976 -0.629838 -1.611939 13 6 0 -6.276517 1.443889 -0.115973 14 1 0 -6.600944 1.418182 -1.158538 15 1 0 -7.131254 1.700055 0.520829 16 1 0 -5.567688 2.272362 -0.009748 17 6 0 -5.198955 0.120122 1.755631 18 1 0 -4.382720 0.833315 1.912196 19 1 0 -6.012791 0.437186 2.417292 20 1 0 -4.838453 -0.856857 2.077814 21 6 0 -1.696327 -1.588771 1.063329 22 1 0 -1.026563 -2.425356 0.833935 23 1 0 -1.126615 -0.855451 1.633079 24 1 0 -2.472009 -1.989996 1.726431 25 6 0 -1.195919 1.293130 -0.088150 26 1 0 -1.814465 2.190313 0.047115 27 1 0 -0.822905 1.025913 0.903541 28 6 0 0.000885 1.657515 -0.990905 29 1 0 0.654650 0.785311 -1.074312 30 1 0 -0.370406 1.860037 -2.003705 31 6 0 1.861748 2.791565 0.262987 32 1 0 2.329030 3.731204 0.558543 33 6 0 0.759049 2.866022 -0.496948 34 6 0 0.187417 4.196298 -0.907096 35 1 0 -0.856959 4.302805 -0.590544 36 1 0 0.750444 5.027995 -0.479390 37 1 0 0.197783 4.306434 -1.997384 38 6 0 2.564934 1.560260 0.746227 39 1 0 1.984116 0.657122 0.536361 40 7 0 -8.079536 -1.806349 0.262255 41 1 0 -8.295486 -2.432393 -0.513352 42 1 0 -8.013850 -2.350951 1.121608 43 1 0 -8.828545 -1.120055 0.355922 44 1 0 -7.138444 -1.302434 0.073426 45 1 0 2.664591 1.619556 1.837745 46 6 0 3.963865 1.410244 0.118018 47 1 0 3.857519 1.373203 -0.970332 48 1 0 4.548145 2.311672 0.346425 49 6 0 4.720136 0.196804 0.597065 50 6 0 5.141342 0.214857 2.038831 51 1 0 4.278719 0.127335 2.708697 52 1 0 5.839998 -0.581910 2.292926 53 1 0 5.627508 1.167414 2.274484 54 6 0 4.977503 -0.804284 -0.260580 55 1 0 4.654909 -0.691859 -1.293832 56 6 0 5.687648 -2.074765 0.037222 57 1 0 5.141074 -2.935871 -0.349299 58 1 0 5.876204 -2.227425 1.097674 59 17 0 7.307335 -2.139407 -0.781750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651449 0.0674102 0.0603857 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1850.1233968698 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000127 -0.000028 0.000023 Rot= 1.000000 -0.000011 0.000003 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96006738 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10821044D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016394 -0.000186053 -0.000268912 2 6 0.000097252 -0.000086144 0.000288958 3 6 0.000012395 0.000603522 -0.000136523 4 6 0.000060694 -0.000122194 -0.000290818 5 6 -0.000083128 -0.000217891 0.000105212 6 6 -0.000247006 0.000259398 0.000252223 7 1 -0.000063942 -0.000012948 -0.000094753 8 1 0.000076713 -0.000056053 0.000248494 9 1 -0.000032144 0.000042004 -0.000068034 10 1 0.000088302 0.000141329 0.000060982 11 1 -0.000060107 0.000089530 -0.000124176 12 1 -0.000004694 0.000062079 0.000129959 13 6 -0.000060211 0.000127957 -0.000119279 14 1 0.000046939 0.000042704 0.000111139 15 1 0.000072111 -0.000037517 -0.000103570 16 1 -0.000134571 -0.000115847 -0.000001598 17 6 0.000017377 -0.000180798 0.000211749 18 1 -0.000087871 -0.000064924 -0.000076876 19 1 0.000134250 -0.000079420 -0.000072799 20 1 -0.000061250 0.000234181 -0.000003119 21 6 -0.000103963 -0.000080536 0.000077933 22 1 0.000032819 0.000030281 0.000016261 23 1 0.000013377 0.000044141 -0.000014721 24 1 0.000066262 0.000031995 -0.000054896 25 6 0.000022749 -0.000235146 -0.000136479 26 1 -0.000027775 0.000043068 0.000005508 27 1 0.000017827 0.000023725 0.000043038 28 6 -0.000146532 -0.000202817 -0.000158243 29 1 -0.000071850 0.000012636 -0.000006331 30 1 0.000036352 -0.000040993 0.000119827 31 6 -0.000005701 0.000303328 0.000015769 32 1 0.000028110 0.000011774 0.000004283 33 6 -0.000277491 0.000355500 -0.000152822 34 6 0.000337182 -0.000186481 0.000229499 35 1 -0.000111968 -0.000018961 -0.000012803 36 1 0.000015963 0.000070975 0.000146883 37 1 -0.000023431 -0.000063297 -0.000232044 38 6 0.000087284 -0.000194769 0.000460889 39 1 -0.000069637 -0.000027394 0.000097759 40 7 -0.000046380 0.000484243 -0.000259643 41 1 -0.000037472 -0.000163126 -0.000216390 42 1 0.000011677 -0.000225061 0.000407699 43 1 0.000061737 -0.000141397 0.000023622 44 1 0.000059770 -0.000114226 0.000035493 45 1 -0.000091771 -0.000141116 -0.000344470 46 6 0.000284737 0.000051015 -0.000129180 47 1 0.000005681 0.000064886 0.000036412 48 1 0.000024921 -0.000007282 -0.000072570 49 6 -0.000038771 -0.000151333 -0.000152322 50 6 -0.000020909 0.000243616 0.000231821 51 1 0.000074891 0.000033923 -0.000056045 52 1 0.000038829 -0.000043748 0.000030064 53 1 -0.000025075 -0.000070368 0.000060551 54 6 0.000084782 -0.000211974 -0.000135893 55 1 0.000058966 -0.000040494 0.000083394 56 6 -0.000027378 0.000217829 0.000000777 57 1 0.000036747 -0.000014875 0.000004035 58 1 0.000002286 -0.000028519 -0.000079665 59 17 -0.000031560 -0.000061935 0.000034742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603522 RMS 0.000145589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13766 NET REACTION COORDINATE UP TO THIS POINT = 20.36469 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.620463 0.162429 0.315401 2 6 0 -2.044073 0.209941 -0.675808 3 6 0 -2.280980 -1.023963 -0.203013 4 6 0 -3.173718 -1.967405 -0.972278 5 6 0 -4.601246 -2.094252 -0.378766 6 6 0 -5.391608 -0.831903 -0.575501 7 1 0 -2.500439 0.465800 -1.633993 8 1 0 -3.255292 -1.642527 -2.013969 9 1 0 -2.731586 -2.970297 -0.988825 10 1 0 -5.100378 -2.926125 -0.891989 11 1 0 -4.531298 -2.369199 0.677986 12 1 0 -5.677036 -0.629017 -1.610442 13 6 0 -6.280241 1.442861 -0.116142 14 1 0 -6.607591 1.416245 -1.157325 15 1 0 -7.132951 1.699998 0.522492 16 1 0 -5.571032 2.270699 -0.012728 17 6 0 -5.201965 0.119751 1.755856 18 1 0 -4.398132 0.846006 1.916521 19 1 0 -6.021635 0.421422 2.417300 20 1 0 -4.827053 -0.852241 2.074563 21 6 0 -1.696573 -1.586285 1.063420 22 1 0 -1.007684 -2.406659 0.831575 23 1 0 -1.146215 -0.847436 1.645173 24 1 0 -2.469416 -2.009922 1.715083 25 6 0 -1.195792 1.294029 -0.088214 26 1 0 -1.813385 2.192223 0.046439 27 1 0 -0.823123 1.027240 0.903864 28 6 0 0.000801 1.656372 -0.990998 29 1 0 0.653638 0.783520 -1.073284 30 1 0 -0.369506 1.858756 -2.003722 31 6 0 1.861241 2.791496 0.264523 32 1 0 2.328546 3.731218 0.559846 33 6 0 0.758767 2.865787 -0.496214 34 6 0 0.189957 4.195472 -0.907493 35 1 0 -0.859967 4.296570 -0.607625 36 1 0 0.742535 5.027338 -0.466430 37 1 0 0.215564 4.309566 -1.997872 38 6 0 2.566479 1.559040 0.746328 39 1 0 1.985570 0.655937 0.536238 40 7 0 -8.080978 -1.809569 0.262020 41 1 0 -8.295805 -2.437693 -0.513036 42 1 0 -8.014566 -2.353319 1.123110 43 1 0 -8.830576 -1.124575 0.355601 44 1 0 -7.139366 -1.306834 0.074018 45 1 0 2.665358 1.614531 1.836238 46 6 0 3.966511 1.410710 0.116537 47 1 0 3.859926 1.375105 -0.971367 48 1 0 4.550784 2.312165 0.344836 49 6 0 4.722548 0.196868 0.596045 50 6 0 5.142829 0.217440 2.039463 51 1 0 4.279748 0.129382 2.708045 52 1 0 5.842083 -0.578692 2.295269 53 1 0 5.627608 1.170079 2.275884 54 6 0 4.979960 -0.804903 -0.261025 55 1 0 4.658755 -0.692678 -1.294364 56 6 0 5.689050 -2.074955 0.037306 57 1 0 5.142617 -2.936157 -0.349366 58 1 0 5.877344 -2.228232 1.097262 59 17 0 7.307970 -2.141107 -0.781802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651535 0.0673728 0.0603566 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1849.9334663002 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000022 0.000011 -0.000019 Rot= 1.000000 -0.000008 0.000006 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96006871 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10914477D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232958 0.000391281 0.000295119 2 6 -0.000229573 0.000183226 -0.000326155 3 6 -0.000014442 -0.000543791 0.000240417 4 6 -0.000128260 0.000181293 0.000342133 5 6 0.000153640 0.000365406 -0.000011448 6 6 0.000184244 -0.000461765 -0.000308816 7 1 0.000051330 0.000007652 0.000086580 8 1 -0.000118618 0.000049288 -0.000315594 9 1 -0.000012560 -0.000055068 0.000070722 10 1 -0.000077436 -0.000216048 -0.000104930 11 1 0.000040817 -0.000075702 0.000023704 12 1 -0.000040156 -0.000021474 -0.000147276 13 6 -0.000010351 -0.000195208 0.000182719 14 1 0.000008336 -0.000023490 -0.000161819 15 1 -0.000064514 -0.000006188 0.000015817 16 1 0.000057293 0.000148360 0.000004765 17 6 -0.000063203 0.000277965 0.000027968 18 1 -0.000064678 -0.000144869 -0.000039714 19 1 0.000031259 -0.000018369 0.000064829 20 1 0.000084722 -0.000068544 0.000065458 21 6 0.000078945 0.000113904 -0.000142032 22 1 -0.000055384 0.000020850 -0.000010812 23 1 -0.000042734 0.000003722 -0.000020810 24 1 -0.000054159 -0.000023384 0.000108126 25 6 -0.000113296 0.000246571 0.000200036 26 1 0.000057379 -0.000025975 0.000013321 27 1 0.000009575 0.000010428 -0.000063762 28 6 0.000261687 0.000346056 0.000202288 29 1 0.000078704 0.000051475 -0.000020785 30 1 -0.000081340 0.000015126 -0.000122124 31 6 0.000280627 -0.000450337 0.000066578 32 1 -0.000005348 -0.000023164 0.000070474 33 6 0.000368286 -0.000532955 0.000139935 34 6 -0.000355283 0.000182379 -0.000409810 35 1 -0.000066007 0.000011173 0.000057559 36 1 0.000068765 -0.000011627 -0.000076438 37 1 0.000078725 0.000093692 0.000214039 38 6 -0.000040121 0.000194391 -0.001020693 39 1 0.000031077 -0.000008510 -0.000175333 40 7 0.000336974 -0.000827266 0.000354035 41 1 0.000007352 0.000200665 0.000188141 42 1 -0.000122748 0.000138118 -0.000359308 43 1 -0.000128222 0.000195688 -0.000094019 44 1 -0.000052476 0.000183038 -0.000120427 45 1 0.000176350 0.000206924 0.000772550 46 6 -0.000252645 -0.000056930 0.000467846 47 1 -0.000074519 -0.000094745 -0.000246086 48 1 -0.000060344 -0.000015926 0.000068450 49 6 0.000127893 0.000220168 0.000279131 50 6 0.000017849 -0.000395434 -0.000446299 51 1 -0.000121501 -0.000019776 0.000069195 52 1 -0.000081691 0.000052349 -0.000057021 53 1 0.000055805 0.000158547 -0.000093838 54 6 -0.000030515 0.000279474 0.000234868 55 1 -0.000085155 0.000025225 -0.000115295 56 6 -0.000010887 -0.000255620 -0.000159291 57 1 -0.000046939 0.000035131 0.000042955 58 1 0.000049306 0.000020199 0.000255525 59 17 0.000241124 -0.000037599 -0.000055348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020693 RMS 0.000212014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14312 NET REACTION COORDINATE UP TO THIS POINT = 20.50782 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.623697 0.162576 0.314654 2 6 0 -2.044675 0.211522 -0.675082 3 6 0 -2.281518 -1.022977 -0.202435 4 6 0 -3.174004 -1.966482 -0.971849 5 6 0 -4.600712 -2.093022 -0.378885 6 6 0 -5.391630 -0.831732 -0.576870 7 1 0 -2.500939 0.467867 -1.633063 8 1 0 -3.256038 -1.643708 -2.014860 9 1 0 -2.732194 -2.969562 -0.986320 10 1 0 -5.098916 -2.926503 -0.891999 11 1 0 -4.530855 -2.367630 0.677781 12 1 0 -5.676690 -0.629608 -1.612253 13 6 0 -6.286048 1.441345 -0.117351 14 1 0 -6.609921 1.415162 -1.160057 15 1 0 -7.142512 1.694226 0.518361 16 1 0 -5.580223 2.272140 -0.010232 17 6 0 -5.204528 0.121324 1.755675 18 1 0 -4.406382 0.853287 1.916586 19 1 0 -6.026635 0.414679 2.418517 20 1 0 -4.820948 -0.848199 2.073653 21 6 0 -1.697006 -1.585668 1.063238 22 1 0 -0.995594 -2.394988 0.829340 23 1 0 -1.159819 -0.842835 1.653134 24 1 0 -2.467519 -2.024523 1.708455 25 6 0 -1.194857 1.295311 -0.087193 26 1 0 -1.811158 2.193784 0.049462 27 1 0 -0.820468 1.026737 0.903748 28 6 0 0.002059 1.658646 -0.991160 29 1 0 0.654756 0.785972 -1.076111 30 1 0 -0.370131 1.862673 -2.003258 31 6 0 1.864341 2.791172 0.263366 32 1 0 2.330959 3.730572 0.560727 33 6 0 0.761454 2.865987 -0.496690 34 6 0 0.191223 4.196467 -0.908798 35 1 0 -0.863901 4.289322 -0.624588 36 1 0 0.732872 5.028306 -0.454248 37 1 0 0.235045 4.319113 -1.997156 38 6 0 2.567030 1.559484 0.745435 39 1 0 1.985885 0.656624 0.535059 40 7 0 -8.076912 -1.812842 0.264859 41 1 0 -8.289962 -2.446397 -0.505821 42 1 0 -8.014354 -2.349643 1.129974 43 1 0 -8.827688 -1.127198 0.349437 44 1 0 -7.135994 -1.308340 0.074130 45 1 0 2.667051 1.619030 1.837792 46 6 0 3.965795 1.409254 0.117746 47 1 0 3.858802 1.371355 -0.971227 48 1 0 4.550562 2.310461 0.345405 49 6 0 4.721521 0.195784 0.597180 50 6 0 5.141250 0.213376 2.038898 51 1 0 4.278483 0.123619 2.708077 52 1 0 5.841331 -0.582263 2.292495 53 1 0 5.625323 1.166850 2.275945 54 6 0 4.979379 -0.805428 -0.260270 55 1 0 4.657709 -0.693699 -1.293942 56 6 0 5.689523 -2.075857 0.038236 57 1 0 5.142201 -2.937374 -0.346234 58 1 0 5.880197 -2.227694 1.098960 59 17 0 7.308709 -2.140368 -0.782531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651045 0.0673627 0.0603480 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1849.8621456779 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000022 -0.000055 0.000031 Rot= 1.000000 -0.000003 0.000007 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96006665 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10910879D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258269 -0.000276407 -0.000073378 2 6 0.000048648 0.000048364 0.000010939 3 6 -0.000117588 0.000138671 -0.000226878 4 6 0.000129492 0.000163947 -0.000108657 5 6 -0.000233651 -0.000181864 -0.000175949 6 6 -0.000173870 0.000329380 0.000280655 7 1 0.000013564 -0.000004129 0.000044186 8 1 0.000067660 0.000022987 0.000121003 9 1 0.000052002 -0.000044529 -0.000014160 10 1 0.000016043 0.000173992 0.000109715 11 1 0.000003070 -0.000049144 0.000157451 12 1 -0.000028399 0.000001870 0.000005307 13 6 -0.000131228 0.000042227 0.000002175 14 1 0.000100970 -0.000044176 0.000087390 15 1 0.000072372 0.000012982 -0.000018810 16 1 -0.000121591 -0.000082541 0.000006221 17 6 -0.000307768 -0.000281855 -0.000034580 18 1 -0.000009512 0.000055375 0.000012073 19 1 0.000223274 0.000037010 -0.000137793 20 1 -0.000101157 0.000231480 -0.000157996 21 6 0.000223098 0.000120682 0.000376343 22 1 -0.000105596 0.000054767 0.000084135 23 1 -0.000150436 -0.000258489 -0.000191290 24 1 0.000168282 0.000127100 -0.000160895 25 6 0.000279924 -0.000052754 -0.000080427 26 1 -0.000041584 0.000060451 0.000011090 27 1 -0.000036709 0.000019654 -0.000042876 28 6 -0.000281230 -0.000247824 -0.000114041 29 1 -0.000043240 -0.000087824 0.000005534 30 1 0.000026095 -0.000038127 0.000060522 31 6 -0.000461578 0.000344959 -0.000133150 32 1 0.000032584 0.000014877 -0.000051444 33 6 -0.000077115 0.000569885 0.000012388 34 6 0.000224149 -0.000209975 0.000254595 35 1 0.000091550 0.000056487 -0.000010054 36 1 0.000020061 -0.000010577 0.000043351 37 1 -0.000098736 -0.000094777 -0.000136165 38 6 0.000151699 -0.000139187 0.001185742 39 1 -0.000048525 0.000000870 0.000155001 40 7 -0.000269959 0.000139729 -0.000118344 41 1 0.000090001 -0.000048670 -0.000025070 42 1 0.000094941 0.000013713 -0.000002039 43 1 0.000131728 -0.000121625 0.000025926 44 1 -0.000078100 -0.000140861 0.000120259 45 1 -0.000190957 -0.000275251 -0.000864171 46 6 0.000233099 -0.000063906 -0.000759253 47 1 0.000123901 0.000116002 0.000465970 48 1 0.000014060 0.000040197 -0.000061829 49 6 -0.000094943 -0.000261211 -0.000427919 50 6 0.000179952 0.000383603 0.000415743 51 1 0.000005477 0.000004705 -0.000014385 52 1 0.000048176 -0.000038027 0.000080904 53 1 -0.000050020 -0.000170801 0.000044580 54 6 0.000100473 -0.000272769 -0.000072624 55 1 0.000048844 0.000009396 0.000135818 56 6 0.000178796 0.000276082 0.000332850 57 1 0.000099750 -0.000041761 -0.000074483 58 1 -0.000125420 0.000056908 -0.000409360 59 17 -0.000173096 -0.000129290 0.000050152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185742 RMS 0.000204120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13450 NET REACTION COORDINATE UP TO THIS POINT = 20.64231 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.627257 0.161745 0.315394 2 6 0 -2.044332 0.214877 -0.675089 3 6 0 -2.281149 -1.019654 -0.202841 4 6 0 -3.173642 -1.962846 -0.971916 5 6 0 -4.600578 -2.092201 -0.377548 6 6 0 -5.393517 -0.831802 -0.575675 7 1 0 -2.501472 0.472329 -1.632180 8 1 0 -3.256642 -1.637993 -2.014066 9 1 0 -2.730138 -2.965395 -0.988505 10 1 0 -5.098408 -2.926228 -0.889157 11 1 0 -4.528857 -2.366223 0.679545 12 1 0 -5.678608 -0.630693 -1.611321 13 6 0 -6.291908 1.439459 -0.116203 14 1 0 -6.608324 1.415038 -1.161095 15 1 0 -7.153066 1.687664 0.515206 16 1 0 -5.590029 2.272439 -0.001186 17 6 0 -5.210193 0.120802 1.756019 18 1 0 -4.408970 0.849649 1.916713 19 1 0 -6.030384 0.420148 2.417352 20 1 0 -4.831640 -0.849551 2.074842 21 6 0 -1.694856 -1.582434 1.062886 22 1 0 -0.990405 -2.388906 0.828721 23 1 0 -1.161769 -0.839535 1.655160 24 1 0 -2.464714 -2.025875 1.705157 25 6 0 -1.193132 1.297341 -0.087561 26 1 0 -1.808527 2.196501 0.050031 27 1 0 -0.818580 1.027906 0.902820 28 6 0 0.002525 1.658850 -0.992208 29 1 0 0.654529 0.785465 -1.076828 30 1 0 -0.369344 1.863191 -2.004128 31 6 0 1.862886 2.790917 0.265818 32 1 0 2.329841 3.730075 0.563290 33 6 0 0.761979 2.866534 -0.496401 34 6 0 0.194696 4.196526 -0.909830 35 1 0 -0.862678 4.288146 -0.634027 36 1 0 0.732094 5.028243 -0.449696 37 1 0 0.245834 4.320202 -1.998473 38 6 0 2.567543 1.557838 0.746398 39 1 0 1.986477 0.655295 0.534760 40 7 0 -8.079856 -1.818473 0.263359 41 1 0 -8.286603 -2.456508 -0.505511 42 1 0 -8.019363 -2.350430 1.131586 43 1 0 -8.831700 -1.133532 0.341032 44 1 0 -7.139387 -1.313900 0.075910 45 1 0 2.666392 1.611855 1.836485 46 6 0 3.967300 1.409518 0.116520 47 1 0 3.860888 1.374520 -0.971043 48 1 0 4.551324 2.311151 0.345110 49 6 0 4.723735 0.195841 0.595697 50 6 0 5.144018 0.215339 2.038827 51 1 0 4.280751 0.126238 2.707497 52 1 0 5.843390 -0.580709 2.294037 53 1 0 5.628533 1.168131 2.275440 54 6 0 4.981535 -0.805569 -0.261386 55 1 0 4.659428 -0.693262 -1.294513 56 6 0 5.690728 -2.075546 0.037157 57 1 0 5.144230 -2.936752 -0.349428 58 1 0 5.878481 -2.227928 1.097166 59 17 0 7.309661 -2.143048 -0.781744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3650453 0.0673177 0.0603099 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1849.6064948772 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000054 0.000016 -0.000049 Rot= 1.000000 -0.000011 0.000004 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96007285 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10663392D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245202 0.000155113 -0.000030658 2 6 -0.000072050 0.000003270 0.000041085 3 6 0.000152993 0.000084514 0.000274443 4 6 -0.000166548 -0.000141476 -0.000014348 5 6 0.000226869 0.000217975 0.000067299 6 6 -0.000007588 -0.000239830 -0.000082624 7 1 -0.000039194 -0.000012096 -0.000057290 8 1 -0.000023914 -0.000038184 0.000026011 9 1 -0.000071243 0.000052853 -0.000015779 10 1 0.000018730 -0.000058987 -0.000088515 11 1 -0.000033617 0.000035201 -0.000080887 12 1 -0.000001183 0.000023897 0.000052860 13 6 -0.000018363 0.000044919 0.000006496 14 1 -0.000017201 0.000049548 0.000049549 15 1 0.000067516 -0.000091072 -0.000093479 16 1 -0.000067264 -0.000040236 -0.000073738 17 6 0.000157834 0.000181973 0.000008459 18 1 0.000047706 -0.000058144 -0.000021936 19 1 -0.000180955 -0.000003404 0.000124764 20 1 0.000098548 -0.000181427 0.000145644 21 6 -0.000207869 -0.000136989 -0.000234158 22 1 -0.000040441 0.000046383 -0.000014958 23 1 0.000040619 0.000085848 -0.000011844 24 1 0.000034456 0.000084514 0.000042235 25 6 -0.000171045 -0.000016775 -0.000014574 26 1 0.000020139 -0.000010774 -0.000007821 27 1 0.000049827 0.000008133 0.000078761 28 6 0.000230191 0.000170551 0.000057760 29 1 -0.000012394 0.000053917 -0.000005725 30 1 -0.000032936 -0.000004123 -0.000041766 31 6 0.000522073 -0.000338082 0.000258746 32 1 0.000022168 0.000023309 0.000059471 33 6 -0.000054486 -0.000291978 -0.000122890 34 6 -0.000123104 0.000260025 -0.000346461 35 1 0.000024363 0.000093196 0.000054734 36 1 0.000004240 -0.000085985 -0.000093121 37 1 -0.000045638 -0.000031304 0.000303329 38 6 -0.000095779 0.000087730 -0.000916256 39 1 -0.000028866 -0.000061674 -0.000141685 40 7 0.000064679 -0.000123303 -0.000012126 41 1 0.000003374 0.000055556 0.000093023 42 1 -0.000076579 -0.000065869 0.000004498 43 1 -0.000055257 -0.000065415 -0.000014475 44 1 0.000088046 0.000107806 -0.000126933 45 1 0.000158053 0.000195088 0.000699628 46 6 -0.000090663 0.000099847 0.000717489 47 1 -0.000107010 -0.000134026 -0.000485746 48 1 -0.000042439 -0.000059015 0.000063338 49 6 0.000068825 0.000225715 0.000297064 50 6 -0.000133279 -0.000221277 -0.000245556 51 1 0.000030291 0.000044376 -0.000023278 52 1 -0.000015786 0.000023155 -0.000042761 53 1 0.000028194 0.000110470 -0.000013358 54 6 -0.000056424 0.000158984 -0.000035612 55 1 -0.000007078 -0.000020732 -0.000097610 56 6 -0.000101559 -0.000233129 -0.000301989 57 1 -0.000064884 0.000034521 0.000089578 58 1 0.000106054 -0.000067880 0.000334183 59 17 0.000242049 0.000014799 -0.000040489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916256 RMS 0.000165398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13196 NET REACTION COORDINATE UP TO THIS POINT = 20.77427 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.631543 0.161223 0.315378 2 6 0 -2.044286 0.216820 -0.674666 3 6 0 -2.281521 -1.017589 -0.202422 4 6 0 -3.174248 -1.960627 -0.972130 5 6 0 -4.599890 -2.090741 -0.377551 6 6 0 -5.395235 -0.832049 -0.575775 7 1 0 -2.501496 0.474326 -1.631958 8 1 0 -3.257744 -1.634765 -2.013739 9 1 0 -2.730611 -2.962743 -0.990154 10 1 0 -5.096151 -2.925919 -0.889387 11 1 0 -4.528326 -2.363919 0.679493 12 1 0 -5.680383 -0.630659 -1.611223 13 6 0 -6.298712 1.437800 -0.116307 14 1 0 -6.611519 1.415274 -1.162234 15 1 0 -7.163868 1.680184 0.512114 16 1 0 -5.600828 2.273167 0.003717 17 6 0 -5.213197 0.121402 1.756568 18 1 0 -4.398675 0.836254 1.912108 19 1 0 -6.028673 0.437904 2.416566 20 1 0 -4.851305 -0.853975 2.081813 21 6 0 -1.696021 -1.581112 1.062245 22 1 0 -1.007224 -2.400660 0.828509 23 1 0 -1.144888 -0.842558 1.643618 24 1 0 -2.467533 -2.004929 1.715266 25 6 0 -1.192390 1.298809 -0.087427 26 1 0 -1.806944 2.198452 0.049541 27 1 0 -0.817816 1.029911 0.903459 28 6 0 0.004301 1.659644 -0.991952 29 1 0 0.655586 0.785882 -1.076457 30 1 0 -0.367468 1.863726 -2.004169 31 6 0 1.866041 2.790233 0.265522 32 1 0 2.332859 3.729107 0.564259 33 6 0 0.764534 2.866268 -0.496706 34 6 0 0.197495 4.197205 -0.910498 35 1 0 -0.857087 4.294065 -0.627109 36 1 0 0.741288 5.028287 -0.457757 37 1 0 0.241607 4.316952 -1.999019 38 6 0 2.568418 1.557414 0.745700 39 1 0 1.987421 0.654798 0.533613 40 7 0 -8.080245 -1.823528 0.263564 41 1 0 -8.285284 -2.464432 -0.503591 42 1 0 -8.020435 -2.353334 1.133255 43 1 0 -8.834643 -1.140404 0.338295 44 1 0 -7.140397 -1.316689 0.074999 45 1 0 2.668127 1.614212 1.837820 46 6 0 3.967930 1.409066 0.117496 47 1 0 3.861014 1.371626 -0.971624 48 1 0 4.551862 2.310569 0.345976 49 6 0 4.724386 0.195686 0.596532 50 6 0 5.144743 0.215207 2.038753 51 1 0 4.281915 0.129583 2.708075 52 1 0 5.842466 -0.582070 2.294459 53 1 0 5.631803 1.167476 2.273891 54 6 0 4.982166 -0.805818 -0.260780 55 1 0 4.661022 -0.694009 -1.294452 56 6 0 5.691555 -2.076604 0.037805 57 1 0 5.143709 -2.937638 -0.346865 58 1 0 5.881796 -2.228504 1.098494 59 17 0 7.310725 -2.143145 -0.782502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3650019 0.0672805 0.0602797 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1849.3743762811 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000054 -0.000033 0.000021 Rot= 1.000000 0.000018 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96008286 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10576371D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074892 -0.000062840 0.000075241 2 6 -0.000038541 0.000051159 -0.000110191 3 6 -0.000103176 -0.000058001 -0.000231137 4 6 0.000116134 0.000300099 0.000054110 5 6 -0.000282706 -0.000074392 -0.000046568 6 6 -0.000098692 0.000153929 0.000087042 7 1 0.000036265 -0.000026788 0.000075243 8 1 -0.000028072 0.000006648 -0.000096852 9 1 0.000041019 -0.000102999 0.000019052 10 1 -0.000034685 0.000061292 0.000056700 11 1 0.000024369 -0.000057118 0.000082613 12 1 -0.000014156 -0.000030640 -0.000043358 13 6 -0.000198136 -0.000151454 0.000172128 14 1 0.000050748 -0.000046667 -0.000029985 15 1 0.000168733 0.000003082 -0.000090275 16 1 -0.000007852 0.000041659 -0.000012010 17 6 -0.000367280 -0.000190515 0.000016406 18 1 0.000042724 0.000084501 -0.000012555 19 1 0.000204969 -0.000035785 -0.000070887 20 1 -0.000004847 0.000134894 -0.000110853 21 6 0.000212523 0.000257100 0.000141927 22 1 0.000030032 -0.000157977 0.000002884 23 1 -0.000018700 -0.000008523 0.000008151 24 1 -0.000109537 -0.000069894 0.000067694 25 6 0.000171204 0.000051034 0.000070227 26 1 -0.000034896 0.000051989 0.000016895 27 1 -0.000071104 0.000033595 -0.000102790 28 6 -0.000137188 -0.000110550 -0.000091021 29 1 0.000008169 -0.000058117 0.000006040 30 1 0.000011324 -0.000008296 0.000069919 31 6 -0.000519496 0.000199450 -0.000311842 32 1 0.000036103 -0.000004344 -0.000056856 33 6 0.000191496 0.000405952 0.000130517 34 6 0.000244350 -0.000238938 0.000118183 35 1 -0.000158225 0.000002337 0.000098651 36 1 0.000119779 0.000118095 0.000093851 37 1 -0.000062557 0.000002257 -0.000233030 38 6 0.000284842 -0.000083446 0.000870664 39 1 -0.000002351 0.000040122 0.000084631 40 7 -0.000216450 0.000050933 -0.000182463 41 1 0.000092978 0.000142986 0.000145806 42 1 0.000049627 0.000041579 -0.000030522 43 1 0.000269101 -0.000253828 -0.000022710 44 1 -0.000138880 -0.000068915 0.000044914 45 1 -0.000124972 -0.000192781 -0.000632056 46 6 0.000011574 -0.000227454 -0.000694129 47 1 0.000103092 0.000142970 0.000554562 48 1 -0.000006665 0.000045868 -0.000063783 49 6 0.000013082 -0.000147539 -0.000143502 50 6 0.000219372 0.000062457 0.000084826 51 1 -0.000087490 -0.000011653 0.000045270 52 1 -0.000019752 0.000010270 -0.000000445 53 1 -0.000030520 -0.000075712 -0.000013665 54 6 0.000141263 -0.000142455 0.000110523 55 1 -0.000035803 0.000027565 0.000053899 56 6 0.000165861 0.000271942 0.000339689 57 1 0.000056802 -0.000065100 -0.000057495 58 1 -0.000117439 0.000050973 -0.000329545 59 17 -0.000122258 -0.000084020 0.000022262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870664 RMS 0.000168014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14062 NET REACTION COORDINATE UP TO THIS POINT = 20.91488 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.632830 0.159909 0.315539 2 6 0 -2.043995 0.217211 -0.676044 3 6 0 -2.281516 -1.017129 -0.203583 4 6 0 -3.174786 -1.959535 -0.972736 5 6 0 -4.601137 -2.091342 -0.377569 6 6 0 -5.396055 -0.832680 -0.575987 7 1 0 -2.500153 0.474032 -1.633747 8 1 0 -3.259345 -1.633539 -2.014622 9 1 0 -2.730676 -2.961804 -0.991403 10 1 0 -5.097434 -2.926310 -0.889183 11 1 0 -4.528475 -2.365209 0.679388 12 1 0 -5.681376 -0.631883 -1.611578 13 6 0 -6.298919 1.436388 -0.116430 14 1 0 -6.616119 1.410877 -1.161244 15 1 0 -7.159452 1.684613 0.515125 16 1 0 -5.597664 2.270176 -0.002512 17 6 0 -5.214860 0.119233 1.756093 18 1 0 -4.394039 0.828575 1.909142 19 1 0 -6.026184 0.443060 2.417052 20 1 0 -4.859603 -0.858435 2.081680 21 6 0 -1.696787 -1.578864 1.063411 22 1 0 -1.027130 -2.416185 0.833949 23 1 0 -1.126492 -0.845185 1.632772 24 1 0 -2.472102 -1.980078 1.727462 25 6 0 -1.193397 1.300417 -0.088443 26 1 0 -1.808988 2.199935 0.046160 27 1 0 -0.821283 1.033094 0.903406 28 6 0 0.004181 1.659899 -0.991537 29 1 0 0.655439 0.785712 -1.073896 30 1 0 -0.366031 1.863079 -2.004096 31 6 0 1.865942 2.791295 0.264342 32 1 0 2.334762 3.730129 0.559787 33 6 0 0.764815 2.867818 -0.497127 34 6 0 0.198554 4.198482 -0.909353 35 1 0 -0.848994 4.305324 -0.601542 36 1 0 0.758089 5.029630 -0.475327 37 1 0 0.217434 4.308966 -2.000105 38 6 0 2.569630 1.558047 0.746737 39 1 0 1.988565 0.655664 0.534851 40 7 0 -8.078755 -1.824575 0.264392 41 1 0 -8.288054 -2.458149 -0.506982 42 1 0 -8.013215 -2.362283 1.128654 43 1 0 -8.832263 -1.143035 0.350296 44 1 0 -7.140870 -1.315629 0.074961 45 1 0 2.667394 1.612593 1.836868 46 6 0 3.968978 1.409060 0.117613 47 1 0 3.863096 1.375271 -0.969523 48 1 0 4.552988 2.310680 0.346243 49 6 0 4.725409 0.195388 0.596513 50 6 0 5.146002 0.214072 2.038745 51 1 0 4.282837 0.130027 2.708345 52 1 0 5.842054 -0.584614 2.294107 53 1 0 5.634963 1.165194 2.273690 54 6 0 4.982892 -0.805728 -0.260922 55 1 0 4.659919 -0.693133 -1.293880 56 6 0 5.691315 -2.075934 0.037142 57 1 0 5.144325 -2.936852 -0.349822 58 1 0 5.879043 -2.228991 1.097017 59 17 0 7.310450 -2.144041 -0.781728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3648910 0.0672740 0.0602715 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1849.3630929727 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000009 0.000006 0.000002 Rot= 1.000000 0.000007 -0.000008 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96008265 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10550913D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179058 -0.000038269 -0.000082031 2 6 0.000039473 0.000089847 0.000043655 3 6 0.000164947 0.000080925 0.000392848 4 6 -0.000144407 -0.000256490 -0.000107172 5 6 0.000280023 0.000081956 -0.000012321 6 6 -0.000165342 -0.000020898 0.000087645 7 1 -0.000047650 0.000021279 -0.000059927 8 1 0.000015411 -0.000026633 0.000159637 9 1 -0.000070688 0.000072063 -0.000011704 10 1 0.000012446 -0.000055300 -0.000082358 11 1 -0.000021456 0.000043394 -0.000007421 12 1 0.000024536 0.000027562 0.000020549 13 6 0.000122451 0.000211145 -0.000227663 14 1 0.000051479 0.000073249 0.000150348 15 1 -0.000134839 -0.000081289 0.000043927 16 1 -0.000079175 -0.000065097 -0.000092502 17 6 0.000394985 0.000095195 0.000219017 18 1 -0.000261367 -0.000251162 -0.000000154 19 1 -0.000003889 -0.000030080 -0.000052471 20 1 0.000028861 0.000145074 0.000009849 21 6 -0.000169940 -0.000211930 -0.000019036 22 1 -0.000149723 0.000315818 0.000027457 23 1 -0.000115884 -0.000138515 -0.000150918 24 1 0.000178621 0.000145644 -0.000181404 25 6 -0.000181825 0.000000248 -0.000121146 26 1 0.000023786 -0.000052607 -0.000016132 27 1 0.000047667 -0.000010312 0.000092848 28 6 0.000184874 0.000294995 0.000223442 29 1 -0.000015972 0.000086660 0.000004424 30 1 -0.000065153 -0.000012333 -0.000147470 31 6 0.000846617 -0.000399211 0.000431231 32 1 0.000041340 0.000043943 0.000078641 33 6 -0.000244893 -0.000538794 -0.000221165 34 6 -0.000407972 0.000294923 -0.000112644 35 1 0.000204553 -0.000021824 -0.000114457 36 1 -0.000010016 -0.000096522 -0.000052503 37 1 0.000010395 0.000059706 0.000156028 38 6 -0.000398520 0.000165472 -0.000991129 39 1 -0.000103231 -0.000103339 -0.000110095 40 7 0.000028983 -0.000187485 0.000091437 41 1 -0.000008753 -0.000128165 -0.000193667 42 1 0.000071867 -0.000019374 0.000054809 43 1 -0.000289969 0.000200137 0.000016356 44 1 0.000175722 -0.000025172 0.000018512 45 1 0.000164333 0.000216319 0.000708612 46 6 0.000209201 0.000312322 0.000931993 47 1 -0.000150753 -0.000253035 -0.000820017 48 1 0.000011642 -0.000052504 0.000124597 49 6 -0.000105943 0.000146595 -0.000019178 50 6 -0.000041847 0.000059136 0.000090031 51 1 0.000075130 0.000015091 -0.000076923 52 1 0.000026904 -0.000030759 0.000033556 53 1 0.000012569 0.000027028 0.000035331 54 6 -0.000200565 0.000196114 -0.000203674 55 1 0.000060240 -0.000033307 -0.000029765 56 6 -0.000045393 -0.000439854 -0.000374513 57 1 -0.000005366 0.000112746 0.000113368 58 1 0.000110976 -0.000066981 0.000353948 59 17 0.000199560 0.000012656 -0.000022538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991129 RMS 0.000213580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14238 NET REACTION COORDINATE UP TO THIS POINT = 21.05727 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.635939 0.159656 0.316342 2 6 0 -2.045204 0.220144 -0.674791 3 6 0 -2.282467 -1.014373 -0.202266 4 6 0 -3.175092 -1.957650 -0.972040 5 6 0 -4.600925 -2.090999 -0.376837 6 6 0 -5.398798 -0.833315 -0.574605 7 1 0 -2.501551 0.476769 -1.632621 8 1 0 -3.259934 -1.630659 -2.013241 9 1 0 -2.730241 -2.959363 -0.991573 10 1 0 -5.096105 -2.926749 -0.888733 11 1 0 -4.528136 -2.364827 0.680149 12 1 0 -5.684029 -0.633007 -1.610310 13 6 0 -6.303326 1.436106 -0.115959 14 1 0 -6.628220 1.408160 -1.157869 15 1 0 -7.159413 1.686409 0.521328 16 1 0 -5.599916 2.269081 -0.010912 17 6 0 -5.217591 0.119575 1.757112 18 1 0 -4.401600 0.832822 1.912823 19 1 0 -6.031992 0.437695 2.417041 20 1 0 -4.857466 -0.856440 2.081330 21 6 0 -1.697966 -1.577037 1.063267 22 1 0 -1.028598 -2.413571 0.832206 23 1 0 -1.126448 -0.843898 1.631869 24 1 0 -2.473084 -1.977660 1.727473 25 6 0 -1.194827 1.303398 -0.087475 26 1 0 -1.810106 2.203096 0.045442 27 1 0 -0.823627 1.036888 0.905193 28 6 0 0.004028 1.661185 -0.989901 29 1 0 0.654262 0.786225 -1.070898 30 1 0 -0.365472 1.862825 -2.003586 31 6 0 1.870249 2.790413 0.261175 32 1 0 2.340174 3.729186 0.555482 33 6 0 0.766361 2.867064 -0.497633 34 6 0 0.198460 4.198686 -0.908484 35 1 0 -0.845272 4.309748 -0.590286 36 1 0 0.765438 5.029327 -0.483047 37 1 0 0.206553 4.306260 -1.999606 38 6 0 2.571437 1.557842 0.743609 39 1 0 1.990042 0.655137 0.532664 40 7 0 -8.083537 -1.829866 0.260126 41 1 0 -8.292566 -2.458961 -0.515381 42 1 0 -8.015158 -2.372814 1.121054 43 1 0 -8.838409 -1.149564 0.351494 44 1 0 -7.145473 -1.319625 0.073392 45 1 0 2.670166 1.615813 1.835388 46 6 0 3.971786 1.408551 0.116916 47 1 0 3.866131 1.370524 -0.972383 48 1 0 4.555634 2.309989 0.346146 49 6 0 4.727322 0.194970 0.597220 50 6 0 5.147166 0.215945 2.040266 51 1 0 4.283122 0.133370 2.708579 52 1 0 5.842305 -0.583065 2.297866 53 1 0 5.636394 1.166986 2.275018 54 6 0 4.985059 -0.807056 -0.259714 55 1 0 4.664248 -0.695069 -1.293333 56 6 0 5.694769 -2.078056 0.038833 57 1 0 5.146568 -2.938948 -0.345515 58 1 0 5.885173 -2.230069 1.099202 59 17 0 7.312621 -2.144931 -0.782992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647924 0.0672141 0.0602200 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1848.9157178381 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000121 -0.000010 0.000014 Rot= 1.000000 0.000009 0.000008 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96008878 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10613125D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109880 0.000163872 -0.000035417 2 6 -0.000104006 -0.000129910 -0.000023513 3 6 -0.000120051 0.000078776 -0.000234009 4 6 -0.000085913 0.000180188 0.000083890 5 6 -0.000118155 0.000138918 0.000030198 6 6 0.000086101 -0.000236156 -0.000078160 7 1 -0.000003153 -0.000002618 0.000024931 8 1 -0.000019572 -0.000005996 -0.000067841 9 1 0.000005948 -0.000008121 0.000010710 10 1 0.000031224 0.000050432 0.000015823 11 1 -0.000009078 0.000007438 -0.000031586 12 1 -0.000036296 0.000033334 0.000005820 13 6 0.000041165 -0.000144157 0.000275309 14 1 -0.000004682 -0.000066547 -0.000166486 15 1 0.000092146 0.000018928 -0.000108635 16 1 -0.000072896 -0.000010813 0.000074520 17 6 -0.000143609 -0.000009537 -0.000036606 18 1 0.000035514 0.000069134 -0.000044894 19 1 0.000036007 -0.000041035 0.000066934 20 1 0.000051043 -0.000023875 0.000059361 21 6 0.000070907 0.000081723 0.000215324 22 1 -0.000049963 0.000012664 0.000060277 23 1 -0.000104874 -0.000090509 -0.000000342 24 1 0.000147844 0.000030136 -0.000064155 25 6 0.000033987 -0.000021847 0.000023597 26 1 -0.000028381 0.000065617 0.000014543 27 1 -0.000011820 0.000021413 -0.000024150 28 6 -0.000134786 -0.000377756 -0.000233721 29 1 -0.000038089 -0.000049749 -0.000006130 30 1 0.000032772 -0.000007377 0.000156010 31 6 -0.000482638 0.000284401 -0.000327540 32 1 0.000003944 -0.000027423 -0.000010689 33 6 0.000208074 0.000639205 0.000149017 34 6 0.000219294 0.000015335 0.000038420 35 1 0.000086662 -0.000065640 -0.000026826 36 1 -0.000108197 -0.000091845 -0.000013216 37 1 0.000035446 -0.000005007 0.000127510 38 6 0.000341948 -0.000154396 0.000548142 39 1 0.000050675 0.000068624 0.000027831 40 7 0.000096971 0.000032593 0.000064208 41 1 0.000004271 0.000012988 0.000039173 42 1 -0.000089134 -0.000018955 -0.000057469 43 1 0.000183378 -0.000143244 -0.000036446 44 1 -0.000099557 0.000021199 -0.000047496 45 1 -0.000100010 -0.000123385 -0.000393404 46 6 -0.000090317 -0.000305342 -0.000642669 47 1 0.000105990 0.000185326 0.000613629 48 1 -0.000016007 0.000006642 -0.000117657 49 6 0.000190219 -0.000099268 0.000057242 50 6 -0.000024524 -0.000229758 -0.000194772 51 1 -0.000014881 -0.000009635 0.000030235 52 1 -0.000038425 0.000027715 -0.000027766 53 1 0.000006354 0.000033943 -0.000084495 54 6 0.000248848 -0.000114645 0.000391007 55 1 -0.000065269 0.000001982 -0.000028213 56 6 -0.000102279 0.000423491 0.000148181 57 1 0.000005318 -0.000089496 -0.000053184 58 1 -0.000037912 0.000069217 -0.000143899 59 17 0.000012305 -0.000071190 0.000009542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642669 RMS 0.000153879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13493 NET REACTION COORDINATE UP TO THIS POINT = 21.19220 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.640015 0.158862 0.316227 2 6 0 -2.046185 0.221498 -0.675331 3 6 0 -2.284304 -1.012445 -0.202647 4 6 0 -3.176616 -1.955270 -0.972285 5 6 0 -4.601728 -2.089353 -0.377077 6 6 0 -5.400351 -0.833309 -0.575024 7 1 0 -2.502494 0.478433 -1.633040 8 1 0 -3.261491 -1.628756 -2.013668 9 1 0 -2.731129 -2.956794 -0.991691 10 1 0 -5.095743 -2.925565 -0.889113 11 1 0 -4.528996 -2.363014 0.679833 12 1 0 -5.687252 -0.632686 -1.610286 13 6 0 -6.308850 1.433636 -0.116389 14 1 0 -6.640028 1.400864 -1.156924 15 1 0 -7.160736 1.688664 0.524588 16 1 0 -5.603503 2.266037 -0.018593 17 6 0 -5.222218 0.119886 1.757260 18 1 0 -4.420910 0.849306 1.917306 19 1 0 -6.043582 0.418499 2.418622 20 1 0 -4.843169 -0.850525 2.078134 21 6 0 -1.699922 -1.574981 1.063711 22 1 0 -1.019588 -2.402366 0.832724 23 1 0 -1.141491 -0.838793 1.640476 24 1 0 -2.473503 -1.988584 1.720465 25 6 0 -1.195066 1.304479 -0.088223 26 1 0 -1.809685 2.205105 0.043434 27 1 0 -0.824953 1.038715 0.905066 28 6 0 0.004870 1.660516 -0.990003 29 1 0 0.654368 0.784971 -1.069812 30 1 0 -0.363833 1.862316 -2.003281 31 6 0 1.871842 2.791474 0.259953 32 1 0 2.342817 3.729986 0.553154 33 6 0 0.767906 2.868693 -0.497849 34 6 0 0.201658 4.200026 -0.907577 35 1 0 -0.841874 4.310628 -0.589455 36 1 0 0.767965 5.029603 -0.480435 37 1 0 0.210569 4.309303 -1.997974 38 6 0 2.574552 1.558109 0.742878 39 1 0 1.993543 0.655834 0.530385 40 7 0 -8.081498 -1.834697 0.261869 41 1 0 -8.292809 -2.461366 -0.515101 42 1 0 -8.011308 -2.381003 1.120197 43 1 0 -8.836694 -1.155701 0.357385 44 1 0 -7.145291 -1.322063 0.073092 45 1 0 2.670959 1.613682 1.833454 46 6 0 3.974996 1.408282 0.116601 47 1 0 3.871162 1.373411 -0.970973 48 1 0 4.559359 2.309511 0.345668 49 6 0 4.729929 0.194574 0.597342 50 6 0 5.149001 0.213543 2.039534 51 1 0 4.285661 0.130540 2.708634 52 1 0 5.844341 -0.585333 2.296245 53 1 0 5.638377 1.164746 2.274030 54 6 0 4.987155 -0.807236 -0.259193 55 1 0 4.665046 -0.695570 -1.292798 56 6 0 5.695291 -2.077260 0.039717 57 1 0 5.147109 -2.938925 -0.344117 58 1 0 5.886495 -2.228936 1.099724 59 17 0 7.312846 -2.145746 -0.782621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647296 0.0671763 0.0601872 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1848.7876180101 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000030 -0.000030 0.000015 Rot= 1.000000 -0.000011 -0.000000 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96009146 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10859014D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101564 -0.000123833 0.000203403 2 6 0.000005155 0.000274067 -0.000048347 3 6 0.000120341 -0.000031104 0.000234269 4 6 0.000144909 -0.000123821 -0.000065992 5 6 -0.000058577 -0.000192104 -0.000025508 6 6 -0.000332689 0.000230699 -0.000022191 7 1 -0.000001480 -0.000006887 -0.000019705 8 1 -0.000014749 0.000023500 -0.000032503 9 1 -0.000027567 -0.000004767 -0.000011847 10 1 -0.000053128 -0.000023211 0.000023207 11 1 0.000002952 -0.000022303 0.000025247 12 1 0.000079746 -0.000057885 0.000000735 13 6 -0.000190280 0.000174091 -0.000227921 14 1 0.000149071 0.000125173 0.000260909 15 1 0.000064121 -0.000109667 -0.000095150 16 1 -0.000135786 -0.000039495 -0.000062408 17 6 -0.000032212 -0.000062927 0.000284672 18 1 -0.000184494 -0.000159096 -0.000041467 19 1 0.000229309 -0.000024067 -0.000159144 20 1 -0.000038993 0.000263455 -0.000127882 21 6 -0.000060317 0.000127146 -0.000256027 22 1 0.000078628 -0.000057395 -0.000042575 23 1 0.000119245 0.000159046 0.000029892 24 1 -0.000237724 -0.000131806 0.000180596 25 6 -0.000020410 0.000137404 0.000071558 26 1 0.000038366 -0.000065966 -0.000018308 27 1 -0.000011007 -0.000021089 -0.000044663 28 6 0.000163859 0.000595352 0.000376272 29 1 0.000061117 0.000053582 -0.000001912 30 1 -0.000065734 0.000009129 -0.000229225 31 6 0.000566106 -0.000383984 0.000257734 32 1 0.000010495 0.000032180 0.000059831 33 6 -0.000121410 -0.000919765 -0.000138623 34 6 -0.000250623 0.000089502 0.000043002 35 1 -0.000119102 0.000023736 -0.000065660 36 1 0.000102046 0.000129395 0.000094230 37 1 -0.000007290 0.000024708 -0.000224398 38 6 -0.000271964 0.000201790 -0.000705029 39 1 -0.000090473 -0.000088083 -0.000056115 40 7 -0.000194442 -0.000094487 -0.000365198 41 1 0.000062429 0.000070131 0.000041291 42 1 0.000106696 -0.000037485 0.000176213 43 1 -0.000005734 0.000002861 0.000021571 44 1 0.000081313 -0.000076001 0.000135151 45 1 0.000108154 0.000112141 0.000512748 46 6 0.000147921 0.000306450 0.000675357 47 1 -0.000133341 -0.000194444 -0.000646223 48 1 -0.000019048 -0.000003419 0.000120613 49 6 -0.000228533 0.000065231 -0.000185908 50 6 0.000220882 0.000253478 0.000244599 51 1 -0.000080012 0.000015855 -0.000009739 52 1 0.000037059 -0.000027531 0.000008450 53 1 -0.000012559 -0.000066045 0.000070566 54 6 -0.000229406 0.000096526 -0.000399442 55 1 0.000091775 -0.000008235 0.000150872 56 6 0.000168531 -0.000544706 -0.000008325 57 1 0.000073735 0.000147479 0.000064517 58 1 -0.000047575 0.000030137 0.000018199 59 17 0.000141133 -0.000072635 -0.000048269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919765 RMS 0.000194449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13938 NET REACTION COORDINATE UP TO THIS POINT = 21.33158 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.640477 0.158306 0.316605 2 6 0 -2.046787 0.224639 -0.675035 3 6 0 -2.284217 -1.009959 -0.202349 4 6 0 -3.175418 -1.954340 -0.972687 5 6 0 -4.601684 -2.090675 -0.376903 6 6 0 -5.401513 -0.834217 -0.574417 7 1 0 -2.502656 0.481129 -1.633049 8 1 0 -3.261369 -1.626433 -2.013825 9 1 0 -2.728727 -2.955279 -0.993189 10 1 0 -5.095906 -2.926961 -0.888298 11 1 0 -4.528384 -2.364744 0.679946 12 1 0 -5.686811 -0.634723 -1.610089 13 6 0 -6.311090 1.433326 -0.116079 14 1 0 -6.642535 1.401615 -1.155500 15 1 0 -7.162025 1.687450 0.525905 16 1 0 -5.606019 2.265599 -0.019383 17 6 0 -5.223479 0.119524 1.757557 18 1 0 -4.433800 0.860949 1.921340 19 1 0 -6.049476 0.403688 2.419192 20 1 0 -4.829961 -0.846291 2.073396 21 6 0 -1.699133 -1.571616 1.064000 22 1 0 -0.999051 -2.382762 0.831347 23 1 0 -1.160210 -0.828474 1.651856 24 1 0 -2.469575 -2.008603 1.711183 25 6 0 -1.194975 1.307093 -0.087578 26 1 0 -1.808598 2.207887 0.045206 27 1 0 -0.823768 1.039762 0.904642 28 6 0 0.004631 1.662977 -0.989842 29 1 0 0.653766 0.787124 -1.071105 30 1 0 -0.364418 1.865050 -2.003765 31 6 0 1.872676 2.790017 0.260442 32 1 0 2.342583 3.728521 0.555597 33 6 0 0.768211 2.867196 -0.497256 34 6 0 0.200877 4.199472 -0.908403 35 1 0 -0.849283 4.302702 -0.610679 36 1 0 0.754610 5.029879 -0.466065 37 1 0 0.229488 4.314377 -1.998306 38 6 0 2.573618 1.557196 0.741894 39 1 0 1.992355 0.654714 0.529609 40 7 0 -8.081418 -1.836059 0.261099 41 1 0 -8.290276 -2.464110 -0.514707 42 1 0 -8.011818 -2.380474 1.121115 43 1 0 -8.836872 -1.157474 0.354627 44 1 0 -7.144159 -1.324198 0.074241 45 1 0 2.671552 1.614652 1.834127 46 6 0 3.974230 1.407942 0.116212 47 1 0 3.869644 1.370042 -0.973178 48 1 0 4.558180 2.309137 0.345846 49 6 0 4.729269 0.194070 0.596934 50 6 0 5.148989 0.215322 2.040379 51 1 0 4.284523 0.130468 2.708134 52 1 0 5.845544 -0.582655 2.297513 53 1 0 5.636416 1.166848 2.275946 54 6 0 4.987200 -0.808304 -0.259610 55 1 0 4.667214 -0.696223 -1.292995 56 6 0 5.696751 -2.079136 0.039333 57 1 0 5.148926 -2.940112 -0.345011 58 1 0 5.886329 -2.229888 1.099650 59 17 0 7.314344 -2.147186 -0.782734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3646779 0.0671627 0.0601759 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1848.6203486869 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000018 0.000057 -0.000018 Rot= 1.000000 -0.000008 0.000006 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96008939 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10646205D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290405 0.000287341 -0.000159417 2 6 -0.000040832 -0.000234364 0.000140109 3 6 -0.000162014 0.000148789 -0.000028324 4 6 -0.000326492 0.000189970 0.000085128 5 6 0.000337888 0.000353387 -0.000001267 6 6 0.000204784 -0.000259555 0.000066908 7 1 -0.000016173 0.000025352 -0.000000689 8 1 0.000015035 -0.000086933 0.000122777 9 1 -0.000012448 0.000008286 0.000023844 10 1 0.000036694 -0.000063252 -0.000120857 11 1 0.000021028 0.000027197 -0.000018979 12 1 -0.000115104 0.000095109 -0.000073688 13 6 0.000353453 -0.000342595 0.000356983 14 1 -0.000103365 -0.000081830 -0.000346752 15 1 -0.000102472 -0.000026622 0.000013833 16 1 0.000012429 0.000140617 0.000067962 17 6 0.000190859 0.000228189 0.000072281 18 1 -0.000225459 -0.000291514 -0.000048645 19 1 0.000087776 -0.000052644 -0.000012132 20 1 -0.000011591 0.000104939 0.000074440 21 6 0.000053363 -0.000137356 0.000316040 22 1 -0.000183437 0.000188134 0.000043403 23 1 -0.000174896 -0.000261111 -0.000175779 24 1 0.000293584 0.000274481 -0.000300373 25 6 -0.000058061 -0.000124154 -0.000147247 26 1 -0.000052858 0.000061254 0.000022533 27 1 -0.000002790 -0.000002821 0.000085244 28 6 -0.000164106 -0.000686441 -0.000464801 29 1 -0.000096161 -0.000045350 0.000025291 30 1 0.000052800 0.000020983 0.000228792 31 6 -0.000515375 0.000335509 -0.000241567 32 1 0.000003153 -0.000013929 -0.000028406 33 6 0.000053223 0.001151568 0.000136827 34 6 0.000377719 -0.000300985 -0.000000345 35 1 -0.000074682 -0.000093053 0.000129919 36 1 0.000051825 0.000021653 -0.000032072 37 1 0.000036376 0.000063910 0.000011817 38 6 0.000366244 -0.000221978 0.000786807 39 1 0.000038523 0.000072736 0.000080541 40 7 0.000334712 -0.000196691 0.000477553 41 1 -0.000081066 -0.000189881 -0.000273217 42 1 -0.000035335 0.000023316 -0.000119488 43 1 -0.000130760 0.000169575 -0.000052359 44 1 -0.000081092 0.000071091 -0.000058441 45 1 -0.000107074 -0.000198312 -0.000604274 46 6 0.000012023 -0.000391236 -0.000662700 47 1 0.000070759 0.000180399 0.000596884 48 1 0.000000274 0.000034283 -0.000091564 49 6 0.000319899 -0.000054874 0.000200044 50 6 -0.000245188 -0.000416270 -0.000327680 51 1 0.000098944 0.000013326 0.000008598 52 1 -0.000063317 0.000036304 -0.000015070 53 1 0.000030770 0.000146941 -0.000084627 54 6 0.000301248 0.000020740 0.000567020 55 1 -0.000183886 0.000021221 -0.000327118 56 6 -0.000154706 0.000485043 -0.000035015 57 1 -0.000096056 -0.000140770 -0.000008701 58 1 0.000086785 -0.000063797 0.000072319 59 17 0.000065032 -0.000023324 0.000047695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151568 RMS 0.000230064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13855 NET REACTION COORDINATE UP TO THIS POINT = 21.47013 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.643727 0.159536 0.316113 2 6 0 -2.047881 0.224543 -0.673390 3 6 0 -2.285772 -1.009705 -0.201423 4 6 0 -3.176980 -1.953113 -0.971774 5 6 0 -4.601174 -2.087207 -0.376873 6 6 0 -5.401936 -0.832100 -0.575054 7 1 0 -2.505145 0.482540 -1.630490 8 1 0 -3.260943 -1.627744 -2.013270 9 1 0 -2.731134 -2.954451 -0.989997 10 1 0 -5.094541 -2.924743 -0.888054 11 1 0 -4.527891 -2.360023 0.680299 12 1 0 -5.688754 -0.632265 -1.610583 13 6 0 -6.315851 1.432161 -0.116623 14 1 0 -6.639408 1.402263 -1.159452 15 1 0 -7.174565 1.678702 0.518822 16 1 0 -5.616938 2.269133 -0.009639 17 6 0 -5.227262 0.121918 1.757461 18 1 0 -4.436696 0.860915 1.921000 19 1 0 -6.053129 0.408083 2.418233 20 1 0 -4.835611 -0.843987 2.075736 21 6 0 -1.699920 -1.573923 1.062731 22 1 0 -0.991099 -2.376218 0.826615 23 1 0 -1.170943 -0.829682 1.657723 24 1 0 -2.469264 -2.021653 1.702462 25 6 0 -1.194173 1.305438 -0.086724 26 1 0 -1.806817 2.206600 0.049197 27 1 0 -0.820901 1.036247 0.904601 28 6 0 0.004326 1.662266 -0.991069 29 1 0 0.653045 0.786462 -1.073830 30 1 0 -0.366459 1.866736 -2.003150 31 6 0 1.871881 2.790575 0.261186 32 1 0 2.341788 3.728989 0.556784 33 6 0 0.768408 2.868730 -0.497557 34 6 0 0.203879 4.200162 -0.909707 35 1 0 -0.850886 4.296850 -0.625336 36 1 0 0.748417 5.030501 -0.455827 37 1 0 0.247262 4.321818 -1.998408 38 6 0 2.575391 1.556464 0.742060 39 1 0 1.994474 0.654354 0.527889 40 7 0 -8.082323 -1.840198 0.261964 41 1 0 -8.285981 -2.477232 -0.508983 42 1 0 -8.017693 -2.374950 1.128370 43 1 0 -8.839187 -1.160812 0.342316 44 1 0 -7.145925 -1.327714 0.074896 45 1 0 2.671960 1.609263 1.832677 46 6 0 3.976490 1.407864 0.116277 47 1 0 3.872699 1.372538 -0.971799 48 1 0 4.559904 2.309521 0.346680 49 6 0 4.732142 0.194353 0.596963 50 6 0 5.151476 0.213261 2.039154 51 1 0 4.288253 0.128121 2.708112 52 1 0 5.848449 -0.584253 2.295296 53 1 0 5.638747 1.165530 2.274426 54 6 0 4.989654 -0.807791 -0.259307 55 1 0 4.666897 -0.696827 -1.293270 56 6 0 5.698527 -2.078110 0.040866 57 1 0 5.149425 -2.940161 -0.340555 58 1 0 5.891075 -2.228541 1.101015 59 17 0 7.315140 -2.147228 -0.783098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3646847 0.0671216 0.0601419 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1848.4493957863 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000070 -0.000091 0.000001 Rot= 1.000000 -0.000009 0.000007 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96009026 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10743292D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193058 -0.000156170 0.000121289 2 6 -0.000043869 0.000210290 -0.000205091 3 6 0.000017862 0.000041865 -0.000240288 4 6 0.000407433 -0.000009935 0.000011416 5 6 -0.000557133 -0.000328629 0.000055341 6 6 -0.000146649 -0.000034059 -0.000106158 7 1 0.000025103 -0.000029939 0.000050627 8 1 -0.000042483 0.000117438 -0.000206261 9 1 0.000029790 -0.000033625 -0.000010692 10 1 -0.000040210 0.000132597 0.000121727 11 1 -0.000048578 -0.000023304 -0.000008348 12 1 0.000079840 -0.000042399 0.000080666 13 6 -0.000358716 0.000463237 -0.000090520 14 1 0.000132944 0.000046459 0.000154606 15 1 0.000123834 -0.000020425 -0.000091979 16 1 -0.000202042 -0.000216098 -0.000060449 17 6 -0.000207248 -0.000357091 0.000053649 18 1 0.000211875 0.000221711 -0.000007067 19 1 0.000039660 0.000005089 0.000009073 20 1 -0.000051395 0.000083626 -0.000043162 21 6 0.000247561 0.000115338 0.000193489 22 1 -0.000164446 0.000051149 0.000134454 23 1 -0.000039714 -0.000159156 -0.000065614 24 1 0.000094336 -0.000030162 0.000079098 25 6 0.000257509 0.000135785 0.000142746 26 1 -0.000002155 0.000016821 -0.000020632 27 1 -0.000038537 0.000051623 -0.000118646 28 6 -0.000017671 0.000384830 0.000371011 29 1 0.000061001 0.000012947 -0.000029789 30 1 -0.000059532 -0.000037668 -0.000179817 31 6 0.000480463 -0.000391696 0.000268618 32 1 0.000007533 -0.000028754 0.000015872 33 6 0.000121601 -0.000735441 0.000015191 34 6 -0.000291215 0.000224886 -0.000057136 35 1 0.000081006 0.000122387 -0.000018702 36 1 0.000037679 -0.000047413 0.000014958 37 1 -0.000073197 -0.000062309 -0.000014447 38 6 -0.000355852 0.000120856 -0.000757259 39 1 -0.000027757 -0.000031205 -0.000088241 40 7 -0.000129650 -0.000134195 -0.000212313 41 1 0.000131673 0.000212137 0.000266988 42 1 -0.000014879 0.000058132 -0.000096537 43 1 0.000061561 -0.000166140 0.000032672 44 1 0.000044926 -0.000038428 -0.000038733 45 1 0.000052499 0.000199962 0.000568572 46 6 0.000001944 0.000239897 0.000427455 47 1 -0.000029473 -0.000072825 -0.000316080 48 1 -0.000048721 -0.000082437 -0.000012916 49 6 -0.000212865 -0.000030179 -0.000248746 50 6 0.000180732 0.000455173 0.000232196 51 1 -0.000082225 -0.000003381 0.000015725 52 1 0.000065575 -0.000058859 0.000019221 53 1 -0.000040439 -0.000159712 0.000036861 54 6 -0.000182274 -0.000105885 -0.000402780 55 1 0.000223087 -0.000082107 0.000442539 56 6 0.000009900 -0.000122391 0.000005332 57 1 0.000098098 0.000101316 -0.000030449 58 1 -0.000094468 0.000116705 -0.000111752 59 17 0.000083304 -0.000110240 -0.000050788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757259 RMS 0.000188763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13252 NET REACTION COORDINATE UP TO THIS POINT = 21.60265 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.647487 0.157409 0.316502 2 6 0 -2.046923 0.227746 -0.673767 3 6 0 -2.284892 -1.006762 -0.201870 4 6 0 -3.176482 -1.950405 -0.972018 5 6 0 -4.602291 -2.088167 -0.375750 6 6 0 -5.403528 -0.833780 -0.574771 7 1 0 -2.504119 0.486099 -1.630594 8 1 0 -3.263531 -1.621990 -2.013096 9 1 0 -2.728972 -2.951050 -0.993614 10 1 0 -5.094926 -2.925689 -0.886420 11 1 0 -4.528548 -2.360152 0.681545 12 1 0 -5.687984 -0.634908 -1.610645 13 6 0 -6.323513 1.429835 -0.115684 14 1 0 -6.635204 1.404068 -1.161757 15 1 0 -7.189428 1.668418 0.512833 16 1 0 -5.630065 2.268839 0.003254 17 6 0 -5.229908 0.119750 1.757636 18 1 0 -4.425925 0.846561 1.914832 19 1 0 -6.049564 0.422776 2.418528 20 1 0 -4.854018 -0.850537 2.080147 21 6 0 -1.698237 -1.570155 1.063517 22 1 0 -0.998154 -2.379913 0.829467 23 1 0 -1.160871 -0.828575 1.653029 24 1 0 -2.467797 -2.009048 1.708947 25 6 0 -1.192225 1.307964 -0.086433 26 1 0 -1.803924 2.209758 0.049620 27 1 0 -0.819301 1.038464 0.904460 28 6 0 0.005675 1.663340 -0.990737 29 1 0 0.654042 0.787109 -1.074504 30 1 0 -0.365340 1.867671 -2.003278 31 6 0 1.874132 2.788557 0.261513 32 1 0 2.344144 3.726557 0.558301 33 6 0 0.770758 2.867569 -0.497205 34 6 0 0.206166 4.199957 -0.910250 35 1 0 -0.849235 4.297359 -0.629974 36 1 0 0.749441 5.029755 -0.454226 37 1 0 0.253655 4.321398 -1.998766 38 6 0 2.574660 1.554910 0.741159 39 1 0 1.994227 0.653008 0.525106 40 7 0 -8.081970 -1.840995 0.261013 41 1 0 -8.280104 -2.483279 -0.506077 42 1 0 -8.022152 -2.369134 1.131458 43 1 0 -8.840384 -1.162675 0.332523 44 1 0 -7.144610 -1.329025 0.074604 45 1 0 2.670728 1.609414 1.833516 46 6 0 3.976015 1.407466 0.116480 47 1 0 3.872470 1.372025 -0.972167 48 1 0 4.559079 2.308949 0.347157 49 6 0 4.731930 0.194147 0.596603 50 6 0 5.152149 0.215159 2.039425 51 1 0 4.288567 0.132047 2.708348 52 1 0 5.848100 -0.583345 2.296375 53 1 0 5.641160 1.166394 2.273398 54 6 0 4.989871 -0.807882 -0.259978 55 1 0 4.669600 -0.696057 -1.293386 56 6 0 5.698251 -2.078350 0.039119 57 1 0 5.150130 -2.939383 -0.345176 58 1 0 5.887793 -2.228991 1.099377 59 17 0 7.316260 -2.148193 -0.782566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647883 0.0670949 0.0601234 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1848.3613363190 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000023 0.000052 -0.000039 Rot= 1.000000 0.000002 0.000002 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96009711 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10574471D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213850 0.000208493 -0.000070878 2 6 0.000005787 0.000005146 0.000135032 3 6 0.000031611 -0.000029012 0.000251361 4 6 -0.000336750 0.000016361 -0.000097583 5 6 0.000596186 0.000197121 0.000015907 6 6 -0.000093645 0.000114165 0.000190572 7 1 -0.000014633 0.000013267 -0.000037558 8 1 0.000055481 -0.000101240 0.000229924 9 1 -0.000057273 0.000036626 0.000014050 10 1 -0.000019276 -0.000146376 -0.000105503 11 1 0.000035132 -0.000054483 -0.000008177 12 1 -0.000142202 0.000104505 -0.000151011 13 6 0.000257128 -0.000442449 0.000190879 14 1 -0.000088569 0.000007804 -0.000054563 15 1 0.000065916 -0.000089528 -0.000076238 16 1 0.000034074 0.000167623 -0.000016908 17 6 -0.000171267 0.000273867 -0.000026965 18 1 -0.000093919 -0.000077003 0.000032538 19 1 0.000078977 0.000025056 -0.000043968 20 1 0.000139761 -0.000183249 0.000022523 21 6 -0.000362530 -0.000053023 -0.000298177 22 1 0.000153319 -0.000112805 -0.000104401 23 1 0.000153986 0.000206345 0.000075508 24 1 -0.000132598 0.000062827 0.000054717 25 6 -0.000176483 -0.000037893 -0.000105922 26 1 -0.000024446 -0.000010063 -0.000024222 27 1 0.000027877 -0.000034996 0.000120822 28 6 0.000114548 -0.000145599 -0.000281501 29 1 -0.000095620 0.000007561 0.000023972 30 1 0.000044334 0.000002062 0.000099253 31 6 -0.000346614 0.000486138 -0.000149854 32 1 0.000022697 -0.000037763 -0.000028191 33 6 -0.000160830 0.000426385 -0.000115220 34 6 0.000317392 -0.000203368 0.000021404 35 1 -0.000102506 -0.000005605 0.000106214 36 1 0.000090296 0.000066970 0.000014816 37 1 -0.000068986 -0.000000799 -0.000031648 38 6 0.000393065 -0.000219744 0.000666266 39 1 -0.000044414 -0.000029698 0.000111409 40 7 0.000016973 0.000105962 -0.000015452 41 1 -0.000055820 -0.000198166 -0.000137545 42 1 0.000090803 -0.000111608 0.000085255 43 1 0.000004369 0.000035521 -0.000037049 44 1 -0.000091257 0.000065760 0.000070119 45 1 -0.000053590 -0.000203307 -0.000501078 46 6 0.000087517 -0.000075865 -0.000108975 47 1 -0.000005524 0.000000354 0.000006884 48 1 -0.000008200 0.000065201 0.000018202 49 6 0.000109957 -0.000012540 0.000133421 50 6 -0.000030476 -0.000233212 -0.000169568 51 1 0.000021336 0.000011542 0.000008285 52 1 -0.000051408 0.000025202 0.000004756 53 1 0.000010304 0.000083294 -0.000013154 54 6 0.000105401 0.000128129 0.000226655 55 1 -0.000171871 0.000055678 -0.000278434 56 6 0.000079902 -0.000011280 -0.000047989 57 1 -0.000053690 -0.000047190 0.000040123 58 1 0.000083281 -0.000093843 0.000118779 59 17 0.000040837 -0.000003260 0.000048085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666266 RMS 0.000155485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13579 NET REACTION COORDINATE UP TO THIS POINT = 21.73844 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.648850 0.157971 0.316468 2 6 0 -2.047292 0.227627 -0.673372 3 6 0 -2.285203 -1.006941 -0.201433 4 6 0 -3.177061 -1.949960 -0.972195 5 6 0 -4.600625 -2.086836 -0.376035 6 6 0 -5.404384 -0.832848 -0.574696 7 1 0 -2.504333 0.485678 -1.630561 8 1 0 -3.262412 -1.622163 -2.012624 9 1 0 -2.730339 -2.950753 -0.993297 10 1 0 -5.093023 -2.925565 -0.886211 11 1 0 -4.526066 -2.359232 0.681111 12 1 0 -5.690612 -0.633241 -1.610524 13 6 0 -6.323203 1.429160 -0.115915 14 1 0 -6.635167 1.404425 -1.161978 15 1 0 -7.190482 1.666391 0.511237 16 1 0 -5.631025 2.269984 0.005011 17 6 0 -5.231723 0.120718 1.757781 18 1 0 -4.413698 0.832824 1.911219 19 1 0 -6.045153 0.443292 2.416776 20 1 0 -4.872875 -0.855726 2.085578 21 6 0 -1.700054 -1.570239 1.063194 22 1 0 -1.020369 -2.398607 0.830545 23 1 0 -1.137919 -0.833711 1.637665 24 1 0 -2.473107 -1.981670 1.723011 25 6 0 -1.193056 1.308362 -0.086996 26 1 0 -1.805049 2.209973 0.048179 27 1 0 -0.819672 1.039813 0.904653 28 6 0 0.005613 1.663828 -0.991660 29 1 0 0.653350 0.787404 -1.074316 30 1 0 -0.364907 1.868022 -2.003988 31 6 0 1.872998 2.789887 0.261713 32 1 0 2.343874 3.727548 0.557447 33 6 0 0.770251 2.868901 -0.498065 34 6 0 0.207017 4.201093 -0.909549 35 1 0 -0.843733 4.305504 -0.613794 36 1 0 0.760602 5.030539 -0.465732 37 1 0 0.238402 4.317098 -1.998769 38 6 0 2.576019 1.554898 0.742160 39 1 0 1.994814 0.652834 0.527815 40 7 0 -8.082709 -1.844582 0.260889 41 1 0 -8.281236 -2.487949 -0.506354 42 1 0 -8.020254 -2.373014 1.131690 43 1 0 -8.841587 -1.166763 0.333023 44 1 0 -7.147023 -1.330487 0.074605 45 1 0 2.672662 1.606710 1.832698 46 6 0 3.976836 1.407294 0.116140 47 1 0 3.872858 1.370718 -0.972693 48 1 0 4.559529 2.309315 0.346762 49 6 0 4.733057 0.193962 0.596961 50 6 0 5.152741 0.214347 2.039238 51 1 0 4.288931 0.134010 2.708172 52 1 0 5.846514 -0.585403 2.297312 53 1 0 5.643572 1.165105 2.272940 54 6 0 4.990679 -0.808287 -0.259435 55 1 0 4.667621 -0.696981 -1.293169 56 6 0 5.699831 -2.079189 0.040099 57 1 0 5.150604 -2.940581 -0.342364 58 1 0 5.891625 -2.230289 1.100369 59 17 0 7.316854 -2.148397 -0.783070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3646296 0.0670791 0.0601070 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1848.1949898126 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000025 -0.000045 0.000046 Rot= 1.000000 0.000020 -0.000003 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96009893 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10272923D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210133 -0.000220948 0.000242086 2 6 -0.000002221 -0.000044169 -0.000098480 3 6 -0.000108654 0.000185108 -0.000375496 4 6 0.000367295 0.000119146 0.000246205 5 6 -0.000751692 -0.000072380 -0.000036603 6 6 0.000126647 -0.000342596 -0.000159459 7 1 0.000019114 -0.000033329 0.000059248 8 1 -0.000082298 0.000119291 -0.000328567 9 1 0.000058764 -0.000059794 0.000012965 10 1 -0.000003866 0.000145305 0.000056075 11 1 -0.000030753 0.000047550 0.000041058 12 1 0.000108826 -0.000090610 0.000141705 13 6 -0.000245571 0.000697372 0.000080929 14 1 0.000099633 -0.000002939 -0.000092884 15 1 0.000057378 0.000010849 0.000003097 16 1 -0.000224384 -0.000286223 -0.000103607 17 6 0.000353191 -0.000344797 0.000197897 18 1 -0.000144662 -0.000127022 -0.000065842 19 1 0.000030206 -0.000134819 0.000004982 20 1 -0.000200953 0.000546508 -0.000144607 21 6 0.000591951 0.000130338 0.000454080 22 1 -0.000297033 0.000169531 0.000133621 23 1 -0.000243722 -0.000314301 -0.000153932 24 1 0.000105435 -0.000023023 -0.000102350 25 6 0.000287584 0.000031149 0.000104926 26 1 -0.000041674 0.000029469 0.000011389 27 1 -0.000127785 0.000090898 -0.000218452 28 6 -0.000233081 0.000121761 0.000252946 29 1 0.000105604 -0.000052672 0.000000674 30 1 -0.000064079 -0.000009227 -0.000107896 31 6 0.000527766 -0.000704095 0.000221231 32 1 0.000025119 0.000083648 0.000051914 33 6 0.000269060 -0.000357535 0.000208430 34 6 -0.000263037 0.000149624 0.000071229 35 1 -0.000040965 -0.000019599 0.000031739 36 1 0.000144188 0.000084373 0.000075455 37 1 -0.000013408 0.000050018 -0.000316583 38 6 -0.000600062 0.000237136 -0.000870677 39 1 0.000031073 0.000056192 -0.000136213 40 7 -0.000098270 -0.000456595 -0.000045939 41 1 0.000172898 0.000326809 0.000367298 42 1 -0.000062072 0.000201312 -0.000321423 43 1 -0.000064206 -0.000112046 0.000052730 44 1 0.000083301 -0.000069608 -0.000101417 45 1 0.000055442 0.000269205 0.000636016 46 6 0.000028690 -0.000073175 -0.000039983 47 1 0.000024699 0.000076980 0.000212523 48 1 -0.000017766 -0.000084304 -0.000097957 49 6 -0.000086480 -0.000023945 -0.000245556 50 6 0.000090077 0.000258076 0.000177824 51 1 -0.000021819 -0.000020576 -0.000006667 52 1 0.000046421 -0.000050765 -0.000007684 53 1 -0.000022409 -0.000110442 -0.000017218 54 6 -0.000045716 -0.000161077 -0.000173529 55 1 0.000204923 -0.000099559 0.000380646 56 6 -0.000113364 0.000171375 0.000051795 57 1 0.000078797 0.000045734 -0.000025771 58 1 -0.000087907 0.000117320 -0.000157566 59 17 0.000035690 -0.000069906 -0.000030354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870677 RMS 0.000218769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14139 NET REACTION COORDINATE UP TO THIS POINT = 21.87983 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.650718 0.156383 0.317430 2 6 0 -2.046620 0.228841 -0.674164 3 6 0 -2.285371 -1.004996 -0.201689 4 6 0 -3.177434 -1.948135 -0.971753 5 6 0 -4.602452 -2.087134 -0.375640 6 6 0 -5.405096 -0.834236 -0.574156 7 1 0 -2.502793 0.486312 -1.631765 8 1 0 -3.264853 -1.619322 -2.012644 9 1 0 -2.729750 -2.948673 -0.994386 10 1 0 -5.093668 -2.925384 -0.887085 11 1 0 -4.528058 -2.359460 0.681580 12 1 0 -5.690315 -0.635399 -1.609927 13 6 0 -6.327181 1.428627 -0.114913 14 1 0 -6.646653 1.399425 -1.158955 15 1 0 -7.187797 1.670936 0.518820 16 1 0 -5.630936 2.266263 -0.005258 17 6 0 -5.231844 0.118234 1.758007 18 1 0 -4.414212 0.829936 1.911097 19 1 0 -6.045374 0.437960 2.418826 20 1 0 -4.872960 -0.857478 2.083464 21 6 0 -1.700344 -1.567572 1.064403 22 1 0 -1.033602 -2.406382 0.834156 23 1 0 -1.127633 -0.835009 1.632196 24 1 0 -2.475823 -1.965902 1.729579 25 6 0 -1.193377 1.310013 -0.087262 26 1 0 -1.806002 2.211830 0.044758 27 1 0 -0.823702 1.043607 0.905608 28 6 0 0.006459 1.662951 -0.989683 29 1 0 0.654254 0.785863 -1.069577 30 1 0 -0.362349 1.864917 -2.003262 31 6 0 1.876692 2.788504 0.259375 32 1 0 2.348868 3.726360 0.553696 33 6 0 0.772621 2.867934 -0.498171 34 6 0 0.208150 4.200660 -0.909421 35 1 0 -0.835268 4.313831 -0.590649 36 1 0 0.777229 5.030032 -0.484071 37 1 0 0.215946 4.307800 -2.000894 38 6 0 2.575629 1.554952 0.740996 39 1 0 1.994953 0.653191 0.525719 40 7 0 -8.083393 -1.844822 0.258822 41 1 0 -8.285085 -2.478144 -0.514381 42 1 0 -8.016418 -2.383899 1.121674 43 1 0 -8.843142 -1.169694 0.344167 44 1 0 -7.147807 -1.329306 0.073264 45 1 0 2.671104 1.610938 1.833222 46 6 0 3.977414 1.406874 0.116715 47 1 0 3.874114 1.372798 -0.971117 48 1 0 4.560622 2.308461 0.347087 49 6 0 4.733138 0.193653 0.596619 50 6 0 5.153662 0.213883 2.038932 51 1 0 4.290119 0.135242 2.708351 52 1 0 5.846324 -0.586963 2.296752 53 1 0 5.646566 1.163772 2.271156 54 6 0 4.990998 -0.807989 -0.260111 55 1 0 4.670064 -0.695928 -1.293501 56 6 0 5.698874 -2.078441 0.038695 57 1 0 5.150899 -2.939265 -0.346570 58 1 0 5.887983 -2.229898 1.098898 59 17 0 7.317553 -2.147998 -0.781846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3648206 0.0670606 0.0600950 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1848.2655210747 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000056 -0.000012 -0.000068 Rot= 1.000000 -0.000000 -0.000005 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96010113 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10681078D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167590 0.000209683 -0.000291641 2 6 -0.000044733 0.000197044 -0.000103748 3 6 0.000040102 -0.000248162 0.000223614 4 6 -0.000117740 -0.000035272 -0.000230297 5 6 0.000430111 -0.000240509 0.000108797 6 6 -0.000376916 0.000440131 0.000118575 7 1 -0.000017274 0.000019155 -0.000016504 8 1 0.000054181 -0.000052805 0.000207249 9 1 -0.000041441 0.000042404 0.000021973 10 1 -0.000017807 -0.000015500 0.000026483 11 1 0.000001386 -0.000070704 -0.000037364 12 1 -0.000101758 0.000090576 -0.000116100 13 6 0.000221914 -0.000701048 -0.000154813 14 1 0.000010415 0.000002483 0.000157693 15 1 -0.000059734 0.000007430 0.000000738 16 1 0.000119761 0.000312489 0.000092269 17 6 -0.000502245 0.000114665 0.000114867 18 1 0.000059987 0.000182595 0.000042363 19 1 0.000247053 -0.000028609 -0.000142150 20 1 0.000168962 -0.000246318 0.000114685 21 6 -0.000329070 -0.000046895 -0.000012480 22 1 0.000039873 0.000085110 0.000015384 23 1 0.000003900 -0.000040464 -0.000022388 24 1 0.000101496 0.000054184 -0.000055654 25 6 -0.000219347 0.000173195 -0.000074920 26 1 0.000009375 -0.000019889 -0.000028913 27 1 0.000081677 -0.000062163 0.000160489 28 6 0.000260725 0.000008403 -0.000014730 29 1 -0.000103876 0.000070679 -0.000021147 30 1 0.000015215 0.000009611 -0.000014184 31 6 -0.000251005 0.000594660 -0.000136642 32 1 -0.000023429 -0.000116196 -0.000056533 33 6 -0.000221578 0.000147443 -0.000285199 34 6 0.000058482 0.000055357 -0.000044799 35 1 0.000129719 0.000000317 -0.000077907 36 1 -0.000143125 -0.000130032 -0.000074111 37 1 0.000048273 -0.000006351 0.000336074 38 6 0.000639682 -0.000146102 0.000585918 39 1 -0.000065901 -0.000095450 0.000090983 40 7 0.000090285 0.000198255 0.000036677 41 1 -0.000102078 -0.000295337 -0.000388647 42 1 0.000085357 -0.000209678 0.000336842 43 1 0.000018085 0.000116127 -0.000054296 44 1 -0.000100811 0.000059841 0.000050279 45 1 -0.000027416 -0.000225384 -0.000431337 46 6 0.000049760 0.000194040 0.000445406 47 1 -0.000069636 -0.000165037 -0.000558382 48 1 -0.000046701 0.000020654 0.000122445 49 6 0.000034408 -0.000048598 0.000094436 50 6 0.000022065 0.000094171 -0.000017605 51 1 -0.000017664 0.000023383 0.000016050 52 1 0.000027081 -0.000030491 0.000003779 53 1 -0.000020700 -0.000037733 0.000051540 54 6 -0.000034158 0.000080779 -0.000086566 55 1 -0.000090676 0.000029482 -0.000163618 56 6 0.000154965 -0.000222146 -0.000086666 57 1 -0.000013616 0.000001399 0.000067921 58 1 0.000055359 -0.000090005 0.000124853 59 17 0.000048371 -0.000008868 0.000030960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701048 RMS 0.000180504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13599 NET REACTION COORDINATE UP TO THIS POINT = 22.01582 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.652867 0.156016 0.317232 2 6 0 -2.048583 0.231362 -0.675018 3 6 0 -2.286703 -1.002937 -0.201964 4 6 0 -3.177973 -1.946635 -0.972488 5 6 0 -4.602234 -2.087686 -0.375497 6 6 0 -5.408088 -0.834817 -0.573758 7 1 0 -2.504608 0.488180 -1.632888 8 1 0 -3.265557 -1.617178 -2.012751 9 1 0 -2.729311 -2.946682 -0.995404 10 1 0 -5.093140 -2.926459 -0.886241 11 1 0 -4.527092 -2.360910 0.681338 12 1 0 -5.694579 -0.636175 -1.609528 13 6 0 -6.327656 1.427295 -0.115578 14 1 0 -6.656682 1.394574 -1.156026 15 1 0 -7.181993 1.676632 0.524320 16 1 0 -5.627320 2.264090 -0.015435 17 6 0 -5.235568 0.118938 1.758611 18 1 0 -4.429606 0.843614 1.916277 19 1 0 -6.054011 0.424777 2.418697 20 1 0 -4.862131 -0.852675 2.081938 21 6 0 -1.702183 -1.564745 1.064475 22 1 0 -1.029148 -2.398676 0.834207 23 1 0 -1.134855 -0.830150 1.635138 24 1 0 -2.476573 -1.969090 1.726944 25 6 0 -1.195878 1.313719 -0.088404 26 1 0 -1.808321 2.215860 0.041194 27 1 0 -0.826987 1.048422 0.905601 28 6 0 0.006376 1.665203 -0.989586 29 1 0 0.652950 0.787474 -1.068088 30 1 0 -0.360941 1.866587 -2.003867 31 6 0 1.877853 2.790559 0.257994 32 1 0 2.350910 3.728063 0.550739 33 6 0 0.772837 2.869956 -0.498505 34 6 0 0.208618 4.203047 -0.907332 35 1 0 -0.833066 4.318712 -0.584200 36 1 0 0.780484 5.031477 -0.484917 37 1 0 0.212399 4.309781 -1.998015 38 6 0 2.579269 1.556015 0.740158 39 1 0 1.997574 0.654007 0.526969 40 7 0 -8.083591 -1.851865 0.259464 41 1 0 -8.288889 -2.480947 -0.517335 42 1 0 -8.011731 -2.396169 1.119492 43 1 0 -8.842815 -1.176895 0.351826 44 1 0 -7.149878 -1.333911 0.072730 45 1 0 2.675397 1.610417 1.831201 46 6 0 3.979951 1.406316 0.115423 47 1 0 3.876432 1.368492 -0.973855 48 1 0 4.563373 2.307863 0.345404 49 6 0 4.735008 0.192684 0.597186 50 6 0 5.153693 0.213773 2.040022 51 1 0 4.288989 0.135106 2.708092 52 1 0 5.846083 -0.587170 2.298894 53 1 0 5.645892 1.163520 2.273761 54 6 0 4.992894 -0.809863 -0.258913 55 1 0 4.671650 -0.698618 -1.292681 56 6 0 5.701774 -2.080588 0.040683 57 1 0 5.152841 -2.941987 -0.341970 58 1 0 5.893155 -2.231251 1.100885 59 17 0 7.318717 -2.150171 -0.782643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3643839 0.0670245 0.0600557 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.8025722609 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000036 0.000012 0.000070 Rot= 1.000000 0.000006 0.000002 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96010856 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10380581D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076331 -0.000023778 0.000360865 2 6 0.000046626 -0.000071905 0.000154316 3 6 -0.000009526 0.000290801 -0.000056391 4 6 -0.000055721 -0.000014527 0.000105132 5 6 -0.000181713 0.000321983 -0.000136350 6 6 0.000222920 -0.000485583 -0.000057212 7 1 -0.000011168 -0.000012970 0.000000016 8 1 -0.000018159 -0.000025138 -0.000018916 9 1 -0.000003944 0.000015285 -0.000013197 10 1 -0.000003861 -0.000034641 -0.000071361 11 1 -0.000002335 0.000064268 0.000051878 12 1 0.000035100 -0.000011876 0.000042231 13 6 0.000006017 0.000527290 0.000228675 14 1 0.000019317 0.000030979 -0.000197149 15 1 0.000032664 -0.000074046 -0.000091216 16 1 -0.000235323 -0.000228938 -0.000044243 17 6 0.000363231 -0.000111546 -0.000145990 18 1 -0.000104264 -0.000109006 -0.000070642 19 1 -0.000230535 0.000042439 0.000148956 20 1 -0.000007384 0.000152429 -0.000051784 21 6 0.000025313 -0.000000022 -0.000030713 22 1 -0.000065951 0.000070586 0.000026019 23 1 -0.000042770 -0.000010338 -0.000018772 24 1 0.000017564 0.000007132 -0.000030425 25 6 0.000135021 -0.000062744 -0.000009101 26 1 -0.000023800 -0.000000132 -0.000004910 27 1 -0.000083470 0.000021596 -0.000105739 28 6 -0.000237524 0.000020808 0.000027386 29 1 0.000054186 -0.000047837 0.000030963 30 1 -0.000001870 0.000018534 -0.000002133 31 6 0.000333003 -0.000490572 0.000109744 32 1 0.000022351 0.000088541 0.000049804 33 6 0.000104241 -0.000111300 0.000166614 34 6 -0.000096922 0.000057623 0.000135489 35 1 0.000045238 -0.000074419 -0.000070964 36 1 0.000025025 0.000037659 0.000057489 37 1 -0.000004871 0.000073154 -0.000215278 38 6 -0.000512100 0.000101473 -0.000406983 39 1 0.000011175 0.000066311 -0.000066497 40 7 -0.000054478 -0.000243493 -0.000061053 41 1 0.000073503 0.000108387 0.000177348 42 1 -0.000023694 0.000125323 -0.000202135 43 1 -0.000012249 -0.000055212 0.000038497 44 1 0.000049199 -0.000070489 0.000044389 45 1 0.000018260 0.000150146 0.000299469 46 6 0.000117043 -0.000184697 -0.000475043 47 1 0.000054633 0.000138579 0.000480521 48 1 0.000042421 -0.000015391 -0.000101841 49 6 -0.000020401 0.000004049 -0.000139688 50 6 0.000026793 -0.000101328 0.000038314 51 1 0.000030691 -0.000028728 -0.000011253 52 1 -0.000042588 0.000031960 0.000009421 53 1 0.000026629 0.000044663 -0.000037938 54 6 0.000061027 -0.000025162 0.000101566 55 1 0.000025314 -0.000010051 0.000075078 56 6 -0.000073538 0.000115183 0.000027753 57 1 0.000021055 0.000012687 -0.000005712 58 1 -0.000017925 0.000043542 -0.000034139 59 17 0.000056195 -0.000047542 -0.000003167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527290 RMS 0.000141556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13469 NET REACTION COORDINATE UP TO THIS POINT = 22.15050 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.654329 0.156358 0.317933 2 6 0 -2.048871 0.232862 -0.674585 3 6 0 -2.287803 -1.000769 -0.201735 4 6 0 -3.178342 -1.945365 -0.972157 5 6 0 -4.602533 -2.085792 -0.376078 6 6 0 -5.407763 -0.834509 -0.573420 7 1 0 -2.504917 0.489958 -1.632421 8 1 0 -3.265358 -1.617338 -2.012922 9 1 0 -2.729477 -2.945287 -0.994078 10 1 0 -5.092606 -2.925052 -0.887355 11 1 0 -4.527701 -2.358313 0.681134 12 1 0 -5.695006 -0.635552 -1.608753 13 6 0 -6.331940 1.427531 -0.115521 14 1 0 -6.662870 1.392448 -1.155984 15 1 0 -7.184844 1.677245 0.525844 16 1 0 -5.631631 2.263175 -0.019251 17 6 0 -5.237539 0.119855 1.758921 18 1 0 -4.447676 0.860719 1.922374 19 1 0 -6.065143 0.404605 2.419851 20 1 0 -4.844579 -0.845777 2.076757 21 6 0 -1.703142 -1.563157 1.064229 22 1 0 -1.010876 -2.380377 0.831934 23 1 0 -1.156918 -0.822775 1.647862 24 1 0 -2.474928 -1.990623 1.714698 25 6 0 -1.194947 1.313898 -0.088160 26 1 0 -1.806655 2.216533 0.042439 27 1 0 -0.826143 1.047482 0.905110 28 6 0 0.006464 1.665013 -0.989531 29 1 0 0.653068 0.787028 -1.068778 30 1 0 -0.360944 1.867456 -2.003491 31 6 0 1.879763 2.788601 0.257444 32 1 0 2.352455 3.726368 0.551375 33 6 0 0.773974 2.868846 -0.497720 34 6 0 0.209664 4.202301 -0.907400 35 1 0 -0.836839 4.311298 -0.599306 36 1 0 0.771473 5.030986 -0.472339 37 1 0 0.228184 4.315168 -1.997679 38 6 0 2.578777 1.554750 0.738279 39 1 0 1.997854 0.653244 0.522686 40 7 0 -8.083306 -1.855238 0.259580 41 1 0 -8.287194 -2.483834 -0.517304 42 1 0 -8.011378 -2.400423 1.118329 43 1 0 -8.843882 -1.182097 0.353204 44 1 0 -7.149614 -1.336739 0.074342 45 1 0 2.674029 1.610186 1.830534 46 6 0 3.981284 1.405812 0.114861 47 1 0 3.879292 1.371702 -0.972649 48 1 0 4.564983 2.307145 0.345199 49 6 0 4.735842 0.192512 0.596586 50 6 0 5.154568 0.213585 2.039560 51 1 0 4.290339 0.133608 2.707877 52 1 0 5.847713 -0.586448 2.298618 53 1 0 5.645828 1.164150 2.272785 54 6 0 4.993834 -0.810145 -0.258949 55 1 0 4.673075 -0.699015 -1.292634 56 6 0 5.702047 -2.080261 0.041171 57 1 0 5.153295 -2.941993 -0.341044 58 1 0 5.893842 -2.230066 1.101351 59 17 0 7.319435 -2.150188 -0.782223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3645369 0.0670038 0.0600416 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.8335974965 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000057 -0.000011 -0.000022 Rot= 1.000000 -0.000014 0.000005 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96010884 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10840397D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097874 0.000013103 -0.000398451 2 6 -0.000048543 0.000248138 -0.000200638 3 6 -0.000099696 -0.000308230 0.000049739 4 6 0.000141850 0.000135406 -0.000061628 5 6 0.000161615 -0.000462679 0.000220865 6 6 -0.000511988 0.000709211 0.000075766 7 1 0.000013935 0.000006454 0.000012008 8 1 -0.000001267 0.000034306 -0.000021906 9 1 0.000022012 -0.000017843 0.000036502 10 1 -0.000021530 0.000075645 0.000084979 11 1 0.000001702 -0.000084160 -0.000075247 12 1 -0.000012170 0.000008262 -0.000079665 13 6 -0.000056036 -0.000741341 -0.000174229 14 1 0.000069857 0.000025706 0.000242907 15 1 -0.000009426 -0.000055766 -0.000058160 16 1 0.000193884 0.000423692 0.000076852 17 6 -0.000458105 0.000084743 0.000521741 18 1 -0.000157101 -0.000102323 -0.000024207 19 1 0.000627375 -0.000155346 -0.000326494 20 1 -0.000037975 0.000185927 0.000007986 21 6 0.000031775 0.000134503 0.000053417 22 1 0.000025406 -0.000045187 0.000004675 23 1 0.000022923 -0.000034223 -0.000013581 24 1 -0.000056947 -0.000024816 0.000054060 25 6 -0.000192175 0.000143997 -0.000001336 26 1 0.000017070 -0.000032688 -0.000003955 27 1 0.000057805 -0.000023609 0.000129407 28 6 0.000221686 -0.000103532 -0.000018005 29 1 -0.000098814 0.000049004 -0.000013393 30 1 -0.000015675 0.000016704 -0.000043960 31 6 -0.000344346 0.000605876 -0.000136144 32 1 -0.000027175 -0.000147539 -0.000044819 33 6 -0.000168558 0.000264845 -0.000200763 34 6 0.000190118 -0.000177196 0.000003989 35 1 -0.000159371 -0.000042712 0.000081867 36 1 0.000088671 0.000068805 0.000027730 37 1 0.000049639 -0.000004182 -0.000012058 38 6 0.000780019 -0.000159325 0.000502861 39 1 -0.000060990 -0.000109832 0.000070872 40 7 0.000108940 0.000000833 0.000034653 41 1 -0.000032723 -0.000085988 -0.000222830 42 1 0.000052028 -0.000164701 0.000269981 43 1 0.000019646 0.000090626 -0.000074612 44 1 -0.000075973 0.000087430 -0.000043350 45 1 -0.000037437 -0.000207559 -0.000417235 46 6 -0.000063655 0.000284450 0.000800983 47 1 -0.000129979 -0.000245765 -0.000836508 48 1 -0.000089321 0.000008757 0.000169722 49 6 0.000039436 -0.000055782 0.000122143 50 6 0.000047932 0.000123104 -0.000035847 51 1 -0.000062888 0.000033986 0.000010784 52 1 0.000050960 -0.000029111 -0.000031383 53 1 -0.000034014 -0.000077130 0.000009960 54 6 -0.000047405 0.000069727 -0.000083775 55 1 -0.000035082 -0.000000310 -0.000085911 56 6 0.000223258 -0.000177330 0.000032566 57 1 0.000040914 0.000016995 0.000006471 58 1 -0.000030352 -0.000007121 -0.000002050 59 17 -0.000025867 -0.000066907 0.000026652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836508 RMS 0.000205761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14240 NET REACTION COORDINATE UP TO THIS POINT = 22.29291 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.656765 0.154941 0.318038 2 6 0 -2.049865 0.235500 -0.674040 3 6 0 -2.287880 -0.998931 -0.201585 4 6 0 -3.177709 -1.943592 -0.972322 5 6 0 -4.602138 -2.086687 -0.374923 6 6 0 -5.409519 -0.834915 -0.573405 7 1 0 -2.506431 0.493207 -1.631341 8 1 0 -3.265986 -1.614289 -2.012917 9 1 0 -2.727532 -2.943145 -0.995301 10 1 0 -5.092203 -2.926260 -0.885106 11 1 0 -4.526417 -2.359490 0.681820 12 1 0 -5.694821 -0.636980 -1.609433 13 6 0 -6.335910 1.424747 -0.114173 14 1 0 -6.659245 1.393699 -1.156354 15 1 0 -7.194772 1.667409 0.521878 16 1 0 -5.640442 2.264897 -0.008023 17 6 0 -5.240370 0.118652 1.759495 18 1 0 -4.450017 0.859018 1.921243 19 1 0 -6.065025 0.405116 2.420450 20 1 0 -4.847788 -0.846156 2.078475 21 6 0 -1.701534 -1.561348 1.064148 22 1 0 -0.996028 -2.367223 0.829986 23 1 0 -1.169068 -0.817434 1.656119 24 1 0 -2.470756 -2.005379 1.707232 25 6 0 -1.194984 1.315898 -0.087252 26 1 0 -1.805527 2.218840 0.045648 27 1 0 -0.824062 1.047919 0.905144 28 6 0 0.005764 1.667257 -0.990422 29 1 0 0.651400 0.789049 -1.071400 30 1 0 -0.363347 1.871230 -2.003572 31 6 0 1.878623 2.790596 0.258342 32 1 0 2.351094 3.727749 0.552889 33 6 0 0.773774 2.871206 -0.498194 34 6 0 0.212163 4.204311 -0.909136 35 1 0 -0.840822 4.306202 -0.619556 36 1 0 0.762241 5.033111 -0.459170 37 1 0 0.250412 4.323536 -1.998393 38 6 0 2.580268 1.555360 0.738516 39 1 0 1.998501 0.653822 0.523616 40 7 0 -8.082500 -1.857259 0.258400 41 1 0 -8.281228 -2.493913 -0.513383 42 1 0 -8.016276 -2.392714 1.124162 43 1 0 -8.843323 -1.182614 0.338731 44 1 0 -7.148491 -1.339200 0.073186 45 1 0 2.676186 1.607842 1.829824 46 6 0 3.980805 1.405824 0.114227 47 1 0 3.877318 1.367035 -0.975458 48 1 0 4.564085 2.307489 0.343947 49 6 0 4.736344 0.192314 0.596461 50 6 0 5.154752 0.212948 2.039102 51 1 0 4.290210 0.131488 2.707170 52 1 0 5.849091 -0.586580 2.296950 53 1 0 5.644854 1.163662 2.273474 54 6 0 4.995168 -0.810407 -0.259212 55 1 0 4.674870 -0.699938 -1.293242 56 6 0 5.704244 -2.080906 0.041586 57 1 0 5.155286 -2.942705 -0.340030 58 1 0 5.895439 -2.229599 1.101968 59 17 0 7.320318 -2.153097 -0.782070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642448 0.0669817 0.0600166 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.5521034895 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000013 0.000021 -0.000035 Rot= 1.000000 -0.000013 0.000006 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96010986 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10282616D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081417 0.000194137 0.000155332 2 6 -0.000001495 -0.000073216 0.000164656 3 6 0.000045327 0.000190129 0.000123409 4 6 -0.000251118 -0.000119333 -0.000054531 5 6 0.000108582 0.000403655 -0.000265224 6 6 0.000335624 -0.000523692 0.000096907 7 1 -0.000022642 0.000006531 -0.000031994 8 1 0.000013852 -0.000078029 0.000186953 9 1 -0.000043495 0.000096122 -0.000004334 10 1 0.000026141 -0.000047493 -0.000111779 11 1 -0.000000092 0.000043423 0.000135620 12 1 -0.000087085 0.000085440 -0.000027602 13 6 0.000306086 0.000302469 0.000183315 14 1 -0.000048079 -0.000013649 -0.000238211 15 1 -0.000059019 -0.000018827 0.000024580 16 1 -0.000260094 -0.000280182 -0.000014477 17 6 0.000263533 0.000079729 -0.000267270 18 1 0.000037767 -0.000025551 -0.000010855 19 1 -0.000346100 0.000089396 0.000199841 20 1 0.000085914 -0.000161672 0.000025070 21 6 -0.000091785 -0.000191113 -0.000031465 22 1 -0.000135997 0.000141554 0.000038426 23 1 -0.000024730 -0.000055250 -0.000072818 24 1 0.000139555 0.000162030 -0.000107227 25 6 0.000111676 0.000001034 -0.000029343 26 1 -0.000046015 0.000005255 -0.000029791 27 1 -0.000042750 0.000009688 -0.000062050 28 6 -0.000051314 0.000287532 0.000071707 29 1 0.000063861 -0.000019890 -0.000004321 30 1 0.000016714 -0.000027424 0.000001334 31 6 0.000313572 -0.000525114 0.000172059 32 1 0.000077181 0.000127216 0.000049707 33 6 0.000170752 -0.000480794 0.000101781 34 6 -0.000372229 0.000208854 -0.000129184 35 1 0.000152746 0.000051376 -0.000037180 36 1 0.000061238 -0.000042238 -0.000024637 37 1 -0.000063325 0.000019533 0.000058102 38 6 -0.000670515 0.000041983 -0.000203693 39 1 -0.000016109 0.000049850 -0.000042366 40 7 -0.000028828 0.000028626 0.000102406 41 1 0.000015575 -0.000109243 -0.000075843 42 1 0.000016746 0.000005139 -0.000064759 43 1 -0.000042673 -0.000027805 0.000019940 44 1 0.000021037 -0.000014848 -0.000001741 45 1 -0.000002333 0.000146946 0.000215648 46 6 0.000255321 -0.000330311 -0.000787427 47 1 0.000110041 0.000204041 0.000750089 48 1 0.000062174 -0.000000928 -0.000128444 49 6 -0.000100325 -0.000031921 -0.000327156 50 6 0.000004762 0.000029265 0.000171788 51 1 0.000078712 -0.000004435 -0.000023357 52 1 -0.000033132 0.000030252 0.000042415 53 1 0.000004616 0.000020786 0.000010088 54 6 0.000125783 -0.000039377 0.000070860 55 1 -0.000026141 0.000025439 0.000010148 56 6 -0.000246451 0.000169425 -0.000007586 57 1 -0.000072267 0.000008793 0.000067470 58 1 0.000019521 -0.000055943 0.000024075 59 17 0.000223143 0.000032630 -0.000057060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787427 RMS 0.000173801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13607 NET REACTION COORDINATE UP TO THIS POINT = 22.42898 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.660425 0.155550 0.317697 2 6 0 -2.049525 0.237858 -0.673336 3 6 0 -2.287963 -0.996441 -0.201257 4 6 0 -3.177973 -1.940896 -0.972341 5 6 0 -4.601573 -2.083937 -0.375803 6 6 0 -5.410216 -0.834022 -0.573668 7 1 0 -2.506819 0.496418 -1.630210 8 1 0 -3.265537 -1.611773 -2.012472 9 1 0 -2.727831 -2.940179 -0.995376 10 1 0 -5.090135 -2.924466 -0.886217 11 1 0 -4.525779 -2.355644 0.681568 12 1 0 -5.697570 -0.635216 -1.609270 13 6 0 -6.342124 1.423990 -0.114746 14 1 0 -6.654738 1.396020 -1.160730 15 1 0 -7.209336 1.658347 0.514270 16 1 0 -5.652870 2.266511 0.003786 17 6 0 -5.244000 0.120029 1.759159 18 1 0 -4.442883 0.849279 1.917735 19 1 0 -6.065943 0.420276 2.418851 20 1 0 -4.864644 -0.849226 2.082017 21 6 0 -1.701375 -1.560105 1.063299 22 1 0 -1.002552 -2.371148 0.828369 23 1 0 -1.161363 -0.818415 1.651169 24 1 0 -2.471358 -1.996237 1.710366 25 6 0 -1.192888 1.317273 -0.087314 26 1 0 -1.802561 2.220735 0.046467 27 1 0 -0.821352 1.048483 0.904469 28 6 0 0.007378 1.667997 -0.991097 29 1 0 0.652646 0.789477 -1.073795 30 1 0 -0.362038 1.872900 -2.003959 31 6 0 1.880786 2.787413 0.259022 32 1 0 2.353491 3.724391 0.555102 33 6 0 0.776422 2.869337 -0.497985 34 6 0 0.214367 4.203694 -0.909243 35 1 0 -0.839329 4.305544 -0.623677 36 1 0 0.762972 5.031926 -0.456478 37 1 0 0.256989 4.324227 -1.997981 38 6 0 2.579691 1.552122 0.737702 39 1 0 1.998794 0.650981 0.519855 40 7 0 -8.082876 -1.863809 0.260623 41 1 0 -8.276441 -2.508281 -0.506788 42 1 0 -8.019124 -2.391679 1.131164 43 1 0 -8.846155 -1.190374 0.331267 44 1 0 -7.149923 -1.344224 0.074535 45 1 0 2.674294 1.604452 1.829832 46 6 0 3.982404 1.404599 0.114263 47 1 0 3.880540 1.370667 -0.973473 48 1 0 4.565000 2.306472 0.345439 49 6 0 4.737481 0.191828 0.596029 50 6 0 5.156278 0.214745 2.039476 51 1 0 4.291735 0.136149 2.707573 52 1 0 5.848860 -0.585595 2.299652 53 1 0 5.648147 1.165017 2.271988 54 6 0 4.995533 -0.811135 -0.259051 55 1 0 4.674154 -0.700374 -1.292645 56 6 0 5.703205 -2.081172 0.041863 57 1 0 5.153637 -2.942903 -0.339182 58 1 0 5.895527 -2.230746 1.101971 59 17 0 7.320695 -2.152319 -0.782188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3644093 0.0669540 0.0599987 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.4926660755 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000057 -0.000037 0.000025 Rot= 1.000000 0.000006 0.000005 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96011370 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10554204D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048677 -0.000093153 0.000059972 2 6 0.000027713 0.000114870 -0.000053624 3 6 -0.000013860 -0.000004200 -0.000077982 4 6 0.000110698 0.000121468 0.000097020 5 6 -0.000058647 -0.000130374 0.000180135 6 6 -0.000313816 0.000267133 -0.000167313 7 1 0.000015825 -0.000031709 0.000031624 8 1 -0.000031515 0.000055279 -0.000158494 9 1 0.000036078 -0.000046922 0.000016757 10 1 -0.000049310 0.000027358 0.000028969 11 1 -0.000016108 -0.000042856 -0.000070778 12 1 0.000098911 -0.000089460 0.000069166 13 6 -0.000301605 -0.000175841 0.000155092 14 1 0.000004850 0.000064135 0.000077267 15 1 0.000262179 -0.000088114 -0.000227976 16 1 0.000027654 0.000162506 -0.000051626 17 6 -0.000247447 -0.000069302 0.000123814 18 1 0.000016779 0.000082373 0.000010470 19 1 0.000221128 -0.000066093 -0.000094715 20 1 0.000012760 0.000019965 0.000004134 21 6 0.000035301 0.000079740 0.000069327 22 1 -0.000043015 -0.000020374 0.000039049 23 1 -0.000016477 -0.000061248 -0.000026080 24 1 0.000025465 0.000029627 0.000004825 25 6 -0.000034685 -0.000045328 -0.000024624 26 1 -0.000001230 -0.000014412 -0.000017058 27 1 -0.000017347 0.000017517 0.000043166 28 6 -0.000085240 -0.000366307 -0.000180143 29 1 -0.000086831 -0.000055527 0.000042560 30 1 -0.000003854 0.000019348 0.000022144 31 6 -0.000229984 0.000392465 -0.000113038 32 1 -0.000006083 -0.000096488 -0.000023829 33 6 -0.000211390 0.000738372 -0.000073688 34 6 0.000371000 -0.000202122 0.000149669 35 1 -0.000018073 -0.000058228 0.000078309 36 1 0.000059350 0.000001540 -0.000008468 37 1 -0.000068910 0.000003574 -0.000074187 38 6 0.000532585 -0.000117460 0.000217178 39 1 -0.000039889 -0.000037350 0.000033878 40 7 -0.000170846 -0.000031802 -0.000424346 41 1 0.000116317 0.000236354 0.000287693 42 1 0.000040653 0.000047879 -0.000000174 43 1 0.000136655 -0.000232926 0.000038755 44 1 -0.000040792 -0.000060153 0.000050972 45 1 0.000005982 -0.000119928 -0.000232276 46 6 -0.000166665 0.000350809 0.000708296 47 1 -0.000112631 -0.000205377 -0.000699043 48 1 -0.000067909 -0.000028557 0.000116773 49 6 0.000147552 0.000108230 0.000436517 50 6 0.000018672 -0.000170857 -0.000243059 51 1 -0.000038244 0.000013182 0.000006628 52 1 -0.000008512 0.000017954 -0.000045585 53 1 -0.000011694 0.000006462 -0.000050210 54 6 -0.000111572 0.000104814 -0.000026946 55 1 0.000001954 -0.000034422 -0.000054316 56 6 0.000361820 -0.000263437 -0.000020288 57 1 0.000094488 0.000001722 -0.000059963 58 1 -0.000030718 0.000067010 0.000019010 59 17 -0.000176152 -0.000091360 0.000080658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738372 RMS 0.000165007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13551 NET REACTION COORDINATE UP TO THIS POINT = 22.56449 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.662898 0.154492 0.318441 2 6 0 -2.048781 0.238355 -0.673822 3 6 0 -2.287590 -0.995863 -0.201849 4 6 0 -3.178316 -1.939225 -0.972717 5 6 0 -4.601782 -2.083851 -0.374377 6 6 0 -5.411317 -0.834193 -0.573294 7 1 0 -2.505275 0.496610 -1.630995 8 1 0 -3.267897 -1.608384 -2.012902 9 1 0 -2.727767 -2.938471 -0.997639 10 1 0 -5.090474 -2.924680 -0.883952 11 1 0 -4.525127 -2.355403 0.682676 12 1 0 -5.696071 -0.636815 -1.609270 13 6 0 -6.346644 1.422254 -0.113906 14 1 0 -6.657588 1.395362 -1.160288 15 1 0 -7.214953 1.654047 0.512936 16 1 0 -5.659687 2.267089 0.006321 17 6 0 -5.246101 0.119103 1.759733 18 1 0 -4.431538 0.835552 1.913155 19 1 0 -6.060942 0.437542 2.418762 20 1 0 -4.883330 -0.855140 2.087500 21 6 0 -1.701970 -1.559091 1.063673 22 1 0 -1.024012 -2.388530 0.831876 23 1 0 -1.140102 -0.823581 1.638232 24 1 0 -2.475032 -1.970166 1.723162 25 6 0 -1.192501 1.317363 -0.087611 26 1 0 -1.802088 2.220933 0.045698 27 1 0 -0.821298 1.049199 0.904550 28 6 0 0.007489 1.667323 -0.991644 29 1 0 0.652284 0.788382 -1.072466 30 1 0 -0.361778 1.871436 -2.004564 31 6 0 1.880271 2.789386 0.258564 32 1 0 2.353654 3.725626 0.554350 33 6 0 0.776149 2.871483 -0.498838 34 6 0 0.216781 4.204956 -0.908764 35 1 0 -0.832317 4.313296 -0.608602 36 1 0 0.775346 5.032372 -0.467502 37 1 0 0.243918 4.320380 -1.998534 38 6 0 2.580557 1.553193 0.737484 39 1 0 1.999171 0.652132 0.519910 40 7 0 -8.082096 -1.864915 0.258796 41 1 0 -8.273979 -2.508151 -0.508674 42 1 0 -8.017486 -2.393455 1.128900 43 1 0 -8.846666 -1.193868 0.331376 44 1 0 -7.149545 -1.344225 0.074602 45 1 0 2.674936 1.603642 1.828949 46 6 0 3.982003 1.405615 0.114778 47 1 0 3.879589 1.366639 -0.975516 48 1 0 4.564215 2.307438 0.345970 49 6 0 4.738012 0.192270 0.596964 50 6 0 5.157272 0.213070 2.038774 51 1 0 4.293206 0.136763 2.707926 52 1 0 5.848587 -0.588620 2.297655 53 1 0 5.651520 1.162378 2.270549 54 6 0 4.996411 -0.810538 -0.258836 55 1 0 4.676127 -0.700325 -1.292951 56 6 0 5.705706 -2.081548 0.041619 57 1 0 5.156393 -2.942906 -0.340422 58 1 0 5.896526 -2.230206 1.102307 59 17 0 7.321321 -2.153648 -0.781980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642728 0.0669322 0.0599775 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.3581124650 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000004 -0.000038 -0.000014 Rot= 1.000000 0.000010 -0.000005 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96011337 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10045532D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207610 0.000244772 -0.000117148 2 6 -0.000003652 -0.000044434 -0.000012334 3 6 0.000067089 0.000013353 0.000188557 4 6 -0.000233643 -0.000116726 -0.000204340 5 6 0.000082841 0.000142585 -0.000133345 6 6 0.000158326 -0.000214448 0.000293908 7 1 -0.000038704 0.000023843 -0.000034157 8 1 0.000032947 -0.000110247 0.000286612 9 1 -0.000036920 0.000048889 -0.000028617 10 1 -0.000000452 -0.000040532 -0.000070797 11 1 0.000032143 0.000002797 0.000105569 12 1 -0.000155612 0.000125905 -0.000191645 13 6 0.000418551 0.000004274 -0.000093866 14 1 0.000033584 -0.000036944 -0.000027317 15 1 -0.000176288 -0.000006827 0.000170870 16 1 -0.000116274 -0.000138967 -0.000023574 17 6 0.000292561 0.000128936 0.000124335 18 1 -0.000237743 -0.000264781 -0.000058648 19 1 -0.000050414 -0.000071264 0.000019930 20 1 0.000036713 0.000158895 -0.000029136 21 6 -0.000025347 -0.000015351 -0.000128800 22 1 -0.000024277 0.000053772 -0.000014545 23 1 0.000039101 0.000052492 0.000011321 24 1 -0.000114109 -0.000020777 0.000037145 25 6 0.000000565 0.000158076 0.000007961 26 1 -0.000034126 -0.000010337 -0.000008240 27 1 -0.000036038 0.000017332 -0.000016808 28 6 0.000167239 0.000643605 0.000262382 29 1 0.000088207 0.000087548 -0.000020812 30 1 -0.000006497 -0.000005547 -0.000056329 31 6 0.000266515 -0.000572196 0.000106002 32 1 0.000074037 0.000172364 0.000031596 33 6 0.000345503 -0.001065949 0.000045192 34 6 -0.000557196 0.000344974 -0.000246240 35 1 -0.000064009 0.000050571 0.000001392 36 1 0.000140804 0.000110336 0.000064943 37 1 -0.000009223 0.000041761 -0.000079039 38 6 -0.000559769 0.000086334 -0.000174476 39 1 -0.000003873 0.000023066 -0.000044341 40 7 0.000110989 0.000056873 0.000549129 41 1 -0.000069370 -0.000313813 -0.000366822 42 1 0.000043450 -0.000060631 -0.000058219 43 1 -0.000088178 0.000120249 -0.000079963 44 1 -0.000016174 0.000107833 -0.000097647 45 1 0.000010073 0.000129843 0.000273820 46 6 0.000216085 -0.000598762 -0.001056832 47 1 0.000155872 0.000315390 0.001083122 48 1 0.000076293 0.000071390 -0.000170924 49 6 -0.000202045 -0.000194526 -0.000656144 50 6 0.000132125 0.000217607 0.000374263 51 1 0.000028804 -0.000016249 -0.000010371 52 1 -0.000004132 -0.000010450 0.000043879 53 1 0.000004064 -0.000023186 0.000073819 54 6 0.000250598 -0.000215260 0.000086981 55 1 -0.000041160 0.000059493 0.000052387 56 6 -0.000454118 0.000422523 0.000140618 57 1 -0.000075989 -0.000016147 0.000102804 58 1 0.000012914 -0.000086802 -0.000137415 59 17 0.000324948 0.000033474 -0.000089646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083122 RMS 0.000230538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14140 NET REACTION COORDINATE UP TO THIS POINT = 22.70589 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.663350 0.154781 0.317520 2 6 0 -2.049451 0.239069 -0.673964 3 6 0 -2.288044 -0.995275 -0.201376 4 6 0 -3.178890 -1.939507 -0.972533 5 6 0 -4.602296 -2.084049 -0.375094 6 6 0 -5.412480 -0.834446 -0.573694 7 1 0 -2.505917 0.496735 -1.631456 8 1 0 -3.267371 -1.608967 -2.012005 9 1 0 -2.728325 -2.938606 -0.997496 10 1 0 -5.090444 -2.925010 -0.885120 11 1 0 -4.525423 -2.355688 0.682196 12 1 0 -5.699185 -0.636743 -1.609828 13 6 0 -6.344913 1.422833 -0.114865 14 1 0 -6.662159 1.393664 -1.158943 15 1 0 -7.209086 1.658990 0.517483 16 1 0 -5.654244 2.265397 -0.001384 17 6 0 -5.245914 0.119077 1.759047 18 1 0 -4.427212 0.830037 1.911808 19 1 0 -6.059734 0.441585 2.417715 20 1 0 -4.888469 -0.856934 2.087146 21 6 0 -1.703277 -1.557881 1.064322 22 1 0 -1.041280 -2.401157 0.834018 23 1 0 -1.123863 -0.826529 1.628109 24 1 0 -2.479404 -1.949923 1.733725 25 6 0 -1.194628 1.320085 -0.087606 26 1 0 -1.805287 2.223204 0.043155 27 1 0 -0.825539 1.053695 0.905859 28 6 0 0.007510 1.669666 -0.989875 29 1 0 0.652181 0.790585 -1.070391 30 1 0 -0.360587 1.873135 -2.003570 31 6 0 1.883116 2.787785 0.256682 32 1 0 2.358060 3.724537 0.549986 33 6 0 0.777869 2.870266 -0.499035 34 6 0 0.214911 4.205600 -0.908096 35 1 0 -0.827140 4.322445 -0.586228 36 1 0 0.787717 5.033161 -0.484457 37 1 0 0.220210 4.312720 -1.999128 38 6 0 2.581166 1.552292 0.737617 39 1 0 2.000032 0.651060 0.520252 40 7 0 -8.082735 -1.868266 0.259368 41 1 0 -8.279070 -2.506700 -0.512491 42 1 0 -8.012199 -2.404015 1.124591 43 1 0 -8.847310 -1.197681 0.340450 44 1 0 -7.152111 -1.344693 0.072724 45 1 0 2.674983 1.605797 1.829817 46 6 0 3.983709 1.403825 0.115017 47 1 0 3.882851 1.371542 -0.972192 48 1 0 4.566096 2.305857 0.346790 49 6 0 4.738848 0.190897 0.596495 50 6 0 5.159061 0.214236 2.039864 51 1 0 4.294364 0.140296 2.708503 52 1 0 5.848351 -0.588622 2.300784 53 1 0 5.655119 1.162726 2.270546 54 6 0 4.996447 -0.812007 -0.258722 55 1 0 4.673998 -0.700512 -1.291873 56 6 0 5.703871 -2.081977 0.041521 57 1 0 5.154749 -2.943503 -0.340835 58 1 0 5.895645 -2.232855 1.101232 59 17 0 7.321616 -2.152700 -0.781999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642357 0.0669235 0.0599691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.2355860254 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000041 0.000020 0.000033 Rot= 1.000000 0.000013 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96010989 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10501230D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124432 -0.000020996 0.000258709 2 6 0.000054083 0.000007293 0.000074663 3 6 -0.000090356 0.000080359 -0.000206889 4 6 0.000101969 0.000169995 0.000271348 5 6 -0.000107851 0.000122573 0.000053306 6 6 -0.000019041 -0.000221379 -0.000243090 7 1 0.000012975 -0.000020844 0.000030103 8 1 -0.000063837 0.000075763 -0.000239391 9 1 0.000012172 0.000000631 0.000045240 10 1 -0.000019876 -0.000000455 -0.000007961 11 1 -0.000044368 0.000021648 -0.000050879 12 1 0.000083316 -0.000039439 0.000185444 13 6 -0.000203102 0.000210058 0.000404513 14 1 -0.000036099 -0.000000848 -0.000240642 15 1 0.000231168 -0.000024809 -0.000228280 16 1 -0.000093965 -0.000036744 0.000009349 17 6 -0.000146606 -0.000148200 -0.000048242 18 1 -0.000055098 0.000066319 -0.000017242 19 1 0.000149071 -0.000054518 -0.000043348 20 1 0.000036833 0.000074228 0.000014028 21 6 0.000015914 -0.000134167 0.000473904 22 1 -0.000221898 0.000313419 0.000145053 23 1 -0.000279037 -0.000347342 -0.000165126 24 1 0.000466941 0.000215879 -0.000361330 25 6 0.000098241 -0.000116783 -0.000108651 26 1 -0.000041415 0.000009563 -0.000033633 27 1 -0.000025278 0.000012338 -0.000020928 28 6 -0.000363389 -0.000669682 -0.000238525 29 1 -0.000091902 -0.000120445 0.000028544 30 1 0.000005823 -0.000019684 0.000060405 31 6 -0.000023256 0.000302569 -0.000067492 32 1 -0.000025753 -0.000109735 -0.000012012 33 6 -0.000313133 0.001194454 0.000008104 34 6 0.000455012 -0.000308957 0.000315876 35 1 0.000161086 -0.000135891 -0.000053896 36 1 -0.000093916 -0.000087200 -0.000034650 37 1 0.000023344 0.000026784 0.000055281 38 6 0.000219198 -0.000065657 0.000097498 39 1 -0.000043765 0.000024438 0.000066240 40 7 -0.000147797 -0.000192549 -0.000480798 41 1 0.000133449 0.000318840 0.000308189 42 1 0.000014129 0.000113549 0.000012221 43 1 0.000041143 -0.000184580 0.000071211 44 1 0.000026969 -0.000150158 0.000069511 45 1 -0.000008962 -0.000102564 -0.000276867 46 6 0.000142648 0.000615800 0.001096910 47 1 -0.000188649 -0.000345866 -0.001132725 48 1 -0.000037868 -0.000121832 0.000146065 49 6 0.000209878 0.000210043 0.000649787 50 6 -0.000184930 -0.000208301 -0.000386529 51 1 0.000049620 0.000025316 -0.000023086 52 1 0.000005358 -0.000010214 -0.000045845 53 1 -0.000014421 0.000038226 -0.000055512 54 6 -0.000256057 0.000269396 -0.000039116 55 1 0.000032882 -0.000104577 -0.000094015 56 6 0.000363340 -0.000473160 -0.000268077 57 1 0.000077366 0.000052394 -0.000023778 58 1 0.000005750 0.000079578 0.000223404 59 17 -0.000112486 -0.000073875 0.000073648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194454 RMS 0.000239122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13476 NET REACTION COORDINATE UP TO THIS POINT = 22.84065 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.665905 0.153803 0.318536 2 6 0 -2.049606 0.240321 -0.675366 3 6 0 -2.289199 -0.993191 -0.202296 4 6 0 -3.179713 -1.936940 -0.973160 5 6 0 -4.602917 -2.083141 -0.375436 6 6 0 -5.413763 -0.834820 -0.573362 7 1 0 -2.505036 0.497244 -1.633459 8 1 0 -3.269590 -1.606085 -2.013104 9 1 0 -2.728576 -2.935859 -0.998616 10 1 0 -5.090268 -2.924416 -0.885888 11 1 0 -4.526167 -2.355112 0.681575 12 1 0 -5.701193 -0.636887 -1.608711 13 6 0 -6.348761 1.421715 -0.114213 14 1 0 -6.676758 1.386303 -1.155595 15 1 0 -7.204431 1.666161 0.525152 16 1 0 -5.653239 2.261713 -0.014659 17 6 0 -5.248720 0.117500 1.759306 18 1 0 -4.440707 0.839646 1.915597 19 1 0 -6.066310 0.426054 2.419441 20 1 0 -4.877831 -0.854424 2.083639 21 6 0 -1.705840 -1.555293 1.064606 22 1 0 -1.046539 -2.400555 0.836275 23 1 0 -1.125161 -0.825237 1.627323 24 1 0 -2.482487 -1.943328 1.733668 25 6 0 -1.195356 1.321142 -0.089484 26 1 0 -1.806108 2.225030 0.037137 27 1 0 -0.829339 1.057254 0.905710 28 6 0 0.008114 1.667283 -0.989576 29 1 0 0.652145 0.787243 -1.065489 30 1 0 -0.357116 1.868231 -2.004537 31 6 0 1.884318 2.788831 0.255464 32 1 0 2.360149 3.725244 0.547629 33 6 0 0.778238 2.871294 -0.499009 34 6 0 0.217697 4.205466 -0.906036 35 1 0 -0.819526 4.328164 -0.569869 36 1 0 0.799878 5.032176 -0.493223 37 1 0 0.208018 4.308738 -1.997696 38 6 0 2.582840 1.553330 0.736146 39 1 0 2.001122 0.652364 0.519983 40 7 0 -8.081150 -1.870895 0.260074 41 1 0 -8.281843 -2.499168 -0.517767 42 1 0 -8.004381 -2.417131 1.118128 43 1 0 -8.846421 -1.203048 0.355857 44 1 0 -7.151119 -1.345744 0.073963 45 1 0 2.676892 1.605733 1.827645 46 6 0 3.985538 1.404972 0.114388 47 1 0 3.883454 1.365809 -0.975960 48 1 0 4.568443 2.306261 0.345519 49 6 0 4.739710 0.191426 0.597165 50 6 0 5.158550 0.212839 2.039347 51 1 0 4.294099 0.139492 2.708139 52 1 0 5.847488 -0.590555 2.299644 53 1 0 5.655161 1.161054 2.270629 54 6 0 4.997243 -0.811710 -0.258224 55 1 0 4.676526 -0.701759 -1.292370 56 6 0 5.706164 -2.082553 0.042157 57 1 0 5.156872 -2.943994 -0.339571 58 1 0 5.897748 -2.231383 1.102849 59 17 0 7.322720 -2.153653 -0.781488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642400 0.0668969 0.0599469 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.2192679372 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000032 -0.000066 -0.000007 Rot= 1.000000 0.000006 -0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96011097 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10309454D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111999 -0.000029747 -0.000220855 2 6 -0.000057728 0.000105005 -0.000119750 3 6 0.000019523 -0.000135296 0.000158551 4 6 -0.000082849 -0.000104696 -0.000211328 5 6 0.000064411 -0.000143658 -0.000029337 6 6 -0.000256694 0.000239846 0.000145896 7 1 -0.000012901 0.000014335 -0.000021070 8 1 0.000037925 -0.000039317 0.000161640 9 1 -0.000011163 0.000028536 -0.000010974 10 1 0.000008610 0.000037222 0.000012114 11 1 0.000020211 -0.000043934 0.000052240 12 1 0.000004516 0.000006944 -0.000145713 13 6 0.000151974 -0.000222142 -0.000318088 14 1 0.000075650 0.000083249 0.000244753 15 1 -0.000123699 -0.000074686 0.000013487 16 1 0.000011033 0.000131716 0.000030523 17 6 0.000070857 0.000003011 0.000153611 18 1 0.000052857 0.000088866 0.000010586 19 1 -0.000109014 0.000026622 0.000077046 20 1 0.000087760 -0.000054807 0.000026340 21 6 0.000011679 0.000057635 -0.000182618 22 1 -0.000018978 0.000088673 0.000033288 23 1 0.000009436 0.000034958 0.000021092 24 1 -0.000104496 -0.000104979 0.000131546 25 6 -0.000239351 0.000229518 0.000103624 26 1 0.000030139 -0.000070934 0.000008431 27 1 0.000006509 -0.000021630 0.000013330 28 6 0.000367323 0.000495617 0.000209225 29 1 0.000028390 0.000100148 -0.000013658 30 1 -0.000023932 0.000039113 -0.000075837 31 6 0.000136349 -0.000124774 0.000001066 32 1 0.000005070 0.000030455 0.000023639 33 6 0.000176494 -0.000879774 -0.000092860 34 6 -0.000536732 0.000600212 -0.000147440 35 1 0.000266574 0.000000284 -0.000211807 36 1 -0.000181634 -0.000185934 -0.000067116 37 1 0.000044110 0.000042665 0.000235671 38 6 0.000106074 0.000066339 -0.000073922 39 1 0.000023790 -0.000074143 -0.000103001 40 7 -0.000068893 0.000056365 0.000261295 41 1 -0.000069520 -0.000194928 -0.000242486 42 1 0.000042766 -0.000027168 0.000000203 43 1 0.000181728 -0.000024967 -0.000075358 44 1 -0.000095818 0.000072131 0.000042911 45 1 0.000006857 0.000090153 0.000234294 46 6 -0.000329423 -0.000579105 -0.001077597 47 1 0.000169588 0.000318458 0.001099411 48 1 0.000015626 0.000131429 -0.000118196 49 6 -0.000056117 -0.000151883 -0.000354887 50 6 0.000215451 0.000109133 0.000266796 51 1 -0.000048375 -0.000021201 0.000011091 52 1 -0.000022428 0.000033592 0.000012361 53 1 0.000004522 -0.000031048 0.000026413 54 6 0.000221931 -0.000295863 -0.000087029 55 1 0.000005543 0.000074631 0.000133753 56 6 -0.000135067 0.000318744 0.000266139 57 1 -0.000013767 -0.000055309 0.000026843 58 1 -0.000039040 -0.000047858 -0.000236752 59 17 0.000068338 -0.000015824 -0.000011529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099411 RMS 0.000202161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13042 NET REACTION COORDINATE UP TO THIS POINT = 22.97107 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.666711 0.153757 0.318164 2 6 0 -2.050797 0.241491 -0.676144 3 6 0 -2.290412 -0.992143 -0.202161 4 6 0 -3.180020 -1.936887 -0.973480 5 6 0 -4.602908 -2.083732 -0.375265 6 6 0 -5.415378 -0.835220 -0.573026 7 1 0 -2.505284 0.497551 -1.634986 8 1 0 -3.269475 -1.605738 -2.012830 9 1 0 -2.728196 -2.935404 -0.998974 10 1 0 -5.090032 -2.925037 -0.885481 11 1 0 -4.525661 -2.356054 0.681800 12 1 0 -5.702518 -0.638311 -1.608988 13 6 0 -6.349886 1.421192 -0.114612 14 1 0 -6.686920 1.383646 -1.152152 15 1 0 -7.200626 1.669056 0.531233 16 1 0 -5.651565 2.260933 -0.023696 17 6 0 -5.249650 0.119153 1.760117 18 1 0 -4.460521 0.861361 1.922968 19 1 0 -6.077048 0.403520 2.420414 20 1 0 -4.855401 -0.845830 2.079023 21 6 0 -1.707476 -1.552983 1.065332 22 1 0 -1.031025 -2.384222 0.836700 23 1 0 -1.144465 -0.816855 1.638106 24 1 0 -2.481627 -1.960471 1.726059 25 6 0 -1.196819 1.323003 -0.089607 26 1 0 -1.807208 2.226779 0.037223 27 1 0 -0.830652 1.058259 0.905357 28 6 0 0.008431 1.669734 -0.989165 29 1 0 0.651931 0.789568 -1.065887 30 1 0 -0.356769 1.871269 -2.004385 31 6 0 1.886073 2.788623 0.254630 32 1 0 2.361609 3.725209 0.546867 33 6 0 0.779250 2.870934 -0.499024 34 6 0 0.216248 4.206715 -0.905604 35 1 0 -0.822938 4.325697 -0.577900 36 1 0 0.792560 5.032976 -0.485823 37 1 0 0.215504 4.314159 -1.996034 38 6 0 2.584411 1.553253 0.736142 39 1 0 2.002889 0.651929 0.519752 40 7 0 -8.081100 -1.874228 0.259676 41 1 0 -8.283810 -2.499599 -0.520753 42 1 0 -8.001501 -2.424597 1.115156 43 1 0 -8.845381 -1.206426 0.360148 44 1 0 -7.152224 -1.347329 0.073633 45 1 0 2.678366 1.607842 1.828309 46 6 0 3.986269 1.403360 0.113711 47 1 0 3.885877 1.369999 -0.973400 48 1 0 4.569581 2.305140 0.344649 49 6 0 4.740905 0.190134 0.596458 50 6 0 5.159650 0.212955 2.039955 51 1 0 4.294320 0.137557 2.707616 52 1 0 5.849408 -0.589518 2.300657 53 1 0 5.654587 1.161666 2.271898 54 6 0 4.999082 -0.813140 -0.258398 55 1 0 4.678004 -0.702171 -1.291862 56 6 0 5.706891 -2.083011 0.042852 57 1 0 5.157679 -2.945060 -0.338153 58 1 0 5.899053 -2.232298 1.102714 59 17 0 7.323419 -2.154407 -0.781589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3640727 0.0668756 0.0599264 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.9649166844 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000040 0.000085 0.000053 Rot= 1.000000 -0.000012 0.000004 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96011667 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10540188D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167164 0.000229529 0.000430600 2 6 0.000083224 -0.000042401 0.000133014 3 6 -0.000075061 0.000210786 -0.000095361 4 6 0.000042748 0.000069620 0.000221220 5 6 -0.000146336 0.000228398 0.000022064 6 6 0.000258607 -0.000419383 -0.000169113 7 1 -0.000000016 0.000011382 0.000039651 8 1 -0.000046138 0.000018495 -0.000148366 9 1 0.000015925 -0.000024254 0.000013636 10 1 -0.000058956 -0.000047903 -0.000035954 11 1 -0.000015196 0.000022731 -0.000064488 12 1 -0.000030659 0.000030383 0.000082740 13 6 0.000000506 0.000410679 0.000573810 14 1 0.000009375 -0.000042838 -0.000324837 15 1 0.000266089 -0.000059727 -0.000257629 16 1 -0.000343731 -0.000301667 0.000041939 17 6 -0.000114350 0.000003482 -0.000032653 18 1 -0.000270958 -0.000237438 -0.000108216 19 1 0.000314307 -0.000091427 -0.000137831 20 1 -0.000078277 0.000298531 -0.000058051 21 6 -0.000020262 0.000103988 0.000102547 22 1 0.000055558 -0.000069363 -0.000048479 23 1 0.000023875 0.000036355 -0.000006486 24 1 -0.000056912 0.000001580 -0.000070219 25 6 0.000181814 -0.000039071 -0.000162332 26 1 -0.000054158 0.000034003 -0.000005989 27 1 -0.000037370 0.000014677 -0.000008479 28 6 -0.000416108 -0.000449594 -0.000174082 29 1 -0.000010169 -0.000101073 0.000014190 30 1 0.000032331 0.000007040 0.000099507 31 6 -0.000097269 0.000017499 -0.000069337 32 1 0.000003463 -0.000001204 0.000005320 33 6 -0.000164446 0.000879313 0.000085225 34 6 0.000537217 -0.000538442 0.000238457 35 1 -0.000313064 -0.000102979 0.000084579 36 1 0.000136501 0.000204706 0.000168706 37 1 0.000022325 -0.000005758 -0.000334813 38 6 -0.000052200 -0.000062206 0.000104111 39 1 -0.000037499 0.000075557 0.000103067 40 7 0.000090106 -0.000405300 0.000034951 41 1 0.000037159 0.000169593 0.000111926 42 1 -0.000019765 0.000161791 -0.000164173 43 1 -0.000136578 0.000019893 0.000009100 44 1 0.000033219 -0.000090624 0.000007481 45 1 -0.000012337 -0.000112497 -0.000288324 46 6 0.000515014 0.000535676 0.001178660 47 1 -0.000220180 -0.000347401 -0.001197486 48 1 -0.000065662 -0.000164264 0.000135808 49 6 0.000105868 0.000147483 0.000298319 50 6 -0.000197881 -0.000166197 -0.000292634 51 1 0.000060793 0.000028853 -0.000000717 52 1 0.000018116 -0.000010881 -0.000005437 53 1 -0.000004262 0.000066469 -0.000038685 54 6 -0.000158061 0.000273145 0.000155239 55 1 -0.000029578 -0.000068549 -0.000183241 56 6 0.000150988 -0.000324006 -0.000231044 57 1 0.000031507 0.000053013 -0.000003263 58 1 0.000018683 0.000035573 0.000215015 59 17 0.000070952 -0.000073773 0.000006836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197486 RMS 0.000227539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13777 NET REACTION COORDINATE UP TO THIS POINT = 23.10884 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.667101 0.154105 0.318738 2 6 0 -2.051347 0.242832 -0.675355 3 6 0 -2.290938 -0.990607 -0.202105 4 6 0 -3.179872 -1.936017 -0.973227 5 6 0 -4.603143 -2.082506 -0.375956 6 6 0 -5.414411 -0.834688 -0.573188 7 1 0 -2.506952 0.500020 -1.633250 8 1 0 -3.269088 -1.606376 -2.013474 9 1 0 -2.727693 -2.934560 -0.997336 10 1 0 -5.090251 -2.923942 -0.886297 11 1 0 -4.526284 -2.355041 0.680870 12 1 0 -5.703084 -0.636536 -1.608395 13 6 0 -6.351008 1.421279 -0.114125 14 1 0 -6.680141 1.384777 -1.155138 15 1 0 -7.205472 1.666617 0.525930 16 1 0 -5.655555 2.260438 -0.015895 17 6 0 -5.251817 0.118579 1.759493 18 1 0 -4.467898 0.865178 1.924466 19 1 0 -6.080230 0.396380 2.420696 20 1 0 -4.851355 -0.844242 2.076055 21 6 0 -1.706504 -1.552546 1.064251 22 1 0 -1.009948 -2.366771 0.831601 23 1 0 -1.164127 -0.810323 1.650008 24 1 0 -2.478417 -1.984681 1.712354 25 6 0 -1.195835 1.322962 -0.089544 26 1 0 -1.805352 2.227415 0.038692 27 1 0 -0.828773 1.057465 0.904901 28 6 0 0.007685 1.668639 -0.989941 29 1 0 0.651196 0.788286 -1.067424 30 1 0 -0.357808 1.871460 -2.004407 31 6 0 1.884977 2.788217 0.255458 32 1 0 2.359901 3.724844 0.549049 33 6 0 0.778474 2.871266 -0.498169 34 6 0 0.218442 4.205602 -0.906526 35 1 0 -0.830153 4.315065 -0.603001 36 1 0 0.778987 5.033022 -0.466584 37 1 0 0.242103 4.320216 -1.996761 38 6 0 2.584158 1.552517 0.734770 39 1 0 2.002503 0.651777 0.517759 40 7 0 -8.080871 -1.875451 0.261402 41 1 0 -8.280225 -2.505704 -0.515311 42 1 0 -8.005333 -2.419860 1.120170 43 1 0 -8.846591 -1.207621 0.354072 44 1 0 -7.151365 -1.349593 0.075367 45 1 0 2.678072 1.603840 1.826199 46 6 0 3.987335 1.404014 0.113467 47 1 0 3.885187 1.363743 -0.977248 48 1 0 4.570108 2.305266 0.344652 49 6 0 4.740970 0.190686 0.596850 50 6 0 5.159470 0.212470 2.039424 51 1 0 4.295071 0.135830 2.707992 52 1 0 5.850675 -0.588972 2.299733 53 1 0 5.653206 1.162089 2.271342 54 6 0 4.998703 -0.812627 -0.257952 55 1 0 4.678113 -0.702991 -1.292293 56 6 0 5.707223 -2.083105 0.043065 57 1 0 5.157871 -2.944982 -0.337631 58 1 0 5.899512 -2.231111 1.103685 59 17 0 7.323911 -2.154710 -0.781386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3641759 0.0668701 0.0599236 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1847.0524592327 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000002 -0.000091 -0.000070 Rot= 1.000000 -0.000009 0.000006 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96011924 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10403316D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164238 -0.000250524 -0.000486879 2 6 -0.000060119 0.000169443 -0.000077974 3 6 -0.000086661 -0.000186226 0.000032487 4 6 0.000037395 0.000007462 -0.000127838 5 6 0.000176548 -0.000260118 0.000005282 6 6 -0.000504752 0.000564459 0.000106495 7 1 -0.000015897 0.000000915 -0.000048620 8 1 0.000024851 -0.000001243 0.000090875 9 1 -0.000020134 0.000043801 0.000014797 10 1 -0.000005780 0.000029053 -0.000024290 11 1 -0.000004735 -0.000030334 0.000087714 12 1 0.000098430 -0.000052685 -0.000025992 13 6 -0.000010652 -0.000596719 -0.000522628 14 1 0.000052735 0.000117990 0.000273542 15 1 -0.000319046 -0.000080285 0.000139652 16 1 0.000323088 0.000553159 -0.000000298 17 6 0.000213857 -0.000040388 0.000501553 18 1 -0.000014476 -0.000050263 -0.000009827 19 1 0.000034789 -0.000031942 -0.000037359 20 1 -0.000012471 0.000111434 0.000055836 21 6 0.000149973 -0.000026404 0.000181205 22 1 -0.000205580 0.000195416 0.000123423 23 1 -0.000170220 -0.000290737 -0.000129456 24 1 0.000248358 0.000137331 -0.000095364 25 6 -0.000193369 0.000075492 0.000191707 26 1 0.000023182 -0.000058086 -0.000028136 27 1 -0.000015487 -0.000001607 -0.000022663 28 6 0.000352034 0.000332947 0.000108013 29 1 -0.000036129 0.000093117 0.000003971 30 1 -0.000041474 0.000022382 -0.000121488 31 6 0.000207700 0.000048217 0.000168940 32 1 -0.000008487 -0.000076177 -0.000000861 33 6 0.000050199 -0.000605470 -0.000082320 34 6 -0.000558932 0.000377939 -0.000126366 35 1 0.000297862 -0.000036245 -0.000080141 36 1 0.000003084 -0.000125417 -0.000132098 37 1 0.000011549 0.000108475 0.000130070 38 6 0.000160654 0.000028887 -0.000147473 39 1 0.000006391 -0.000115374 -0.000112691 40 7 -0.000143012 0.000258992 -0.000185487 41 1 -0.000007525 -0.000108964 -0.000228943 42 1 0.000090936 -0.000166507 0.000380104 43 1 0.000172498 -0.000079393 -0.000019929 44 1 -0.000056600 0.000028297 0.000018908 45 1 0.000005539 0.000103192 0.000322353 46 6 -0.000633169 -0.000548348 -0.001343947 47 1 0.000234604 0.000417756 0.001356806 48 1 0.000037644 0.000175698 -0.000166662 49 6 0.000029214 -0.000077735 -0.000035578 50 6 0.000160432 0.000141174 0.000204190 51 1 -0.000039525 0.000020401 -0.000014103 52 1 -0.000003816 0.000022851 -0.000036849 53 1 -0.000026952 -0.000070814 0.000030385 54 6 0.000128966 -0.000321013 -0.000336506 55 1 0.000036186 0.000059855 0.000199287 56 6 0.000084250 0.000168964 0.000229078 57 1 0.000005521 -0.000041775 0.000002293 58 1 -0.000033541 -0.000049979 -0.000197660 59 17 -0.000065689 -0.000034327 0.000047465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356806 RMS 0.000241254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13999 NET REACTION COORDINATE UP TO THIS POINT = 23.24883 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.669625 0.153216 0.318271 2 6 0 -2.051849 0.244443 -0.674166 3 6 0 -2.291148 -0.989437 -0.201162 4 6 0 -3.179695 -1.934698 -0.972712 5 6 0 -4.602754 -2.082623 -0.375049 6 6 0 -5.416229 -0.834783 -0.573209 7 1 0 -2.507882 0.502121 -1.631905 8 1 0 -3.269018 -1.604122 -2.012415 9 1 0 -2.727021 -2.932942 -0.997734 10 1 0 -5.089025 -2.924656 -0.885287 11 1 0 -4.525854 -2.354129 0.682193 12 1 0 -5.701858 -0.638091 -1.609249 13 6 0 -6.357064 1.418996 -0.113761 14 1 0 -6.676023 1.388574 -1.157225 15 1 0 -7.221770 1.651546 0.519644 16 1 0 -5.669271 2.265426 -0.001817 17 6 0 -5.252486 0.119290 1.760323 18 1 0 -4.462530 0.859665 1.920977 19 1 0 -6.078301 0.405248 2.420605 20 1 0 -4.859338 -0.844814 2.080610 21 6 0 -1.705876 -1.551913 1.064826 22 1 0 -1.001742 -2.359168 0.831150 23 1 0 -1.172578 -0.808788 1.656617 24 1 0 -2.475929 -1.993862 1.707797 25 6 0 -1.194954 1.323441 -0.088012 26 1 0 -1.803337 2.227910 0.043843 27 1 0 -0.825074 1.054990 0.904504 28 6 0 0.007497 1.671208 -0.990909 29 1 0 0.650395 0.790930 -1.071872 30 1 0 -0.360633 1.876347 -2.004214 31 6 0 1.885156 2.788224 0.256386 32 1 0 2.359814 3.724261 0.551340 33 6 0 0.779325 2.871811 -0.498663 34 6 0 0.219230 4.207035 -0.907986 35 1 0 -0.833448 4.309992 -0.618615 36 1 0 0.771069 5.034229 -0.456815 37 1 0 0.258359 4.328692 -1.997146 38 6 0 2.583762 1.551809 0.735486 39 1 0 2.002286 0.650928 0.517040 40 7 0 -8.081770 -1.876432 0.259381 41 1 0 -8.273760 -2.518198 -0.510303 42 1 0 -8.013975 -2.406882 1.128777 43 1 0 -8.847489 -1.206799 0.334323 44 1 0 -7.151020 -1.352541 0.074058 45 1 0 2.677590 1.603687 1.827813 46 6 0 3.985950 1.403393 0.113160 47 1 0 3.885771 1.370203 -0.974111 48 1 0 4.568280 2.305596 0.344534 49 6 0 4.742151 0.190400 0.595785 50 6 0 5.160157 0.213197 2.038967 51 1 0 4.294950 0.135849 2.706456 52 1 0 5.851903 -0.587812 2.298928 53 1 0 5.652718 1.163050 2.271765 54 6 0 5.001342 -0.813257 -0.258904 55 1 0 4.680683 -0.703050 -1.292708 56 6 0 5.710037 -2.083532 0.043309 57 1 0 5.160370 -2.945627 -0.336693 58 1 0 5.902068 -2.231449 1.103503 59 17 0 7.325459 -2.156540 -0.781544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3640353 0.0668367 0.0598937 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.7424348879 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000063 0.000098 0.000021 Rot= 1.000000 -0.000010 0.000008 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96012068 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10367293D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063540 0.000446434 0.000451186 2 6 -0.000013690 -0.000009178 -0.000015894 3 6 0.000043609 0.000115292 0.000018776 4 6 -0.000052225 -0.000010726 0.000090528 5 6 -0.000125538 0.000228091 -0.000036119 6 6 0.000432420 -0.000619197 -0.000084418 7 1 0.000023137 -0.000010323 0.000063369 8 1 -0.000026368 0.000009489 -0.000049205 9 1 0.000007808 0.000014791 0.000018437 10 1 -0.000010384 0.000043702 0.000031268 11 1 -0.000001767 -0.000034361 -0.000039300 12 1 -0.000159803 0.000104280 -0.000099467 13 6 0.000142882 0.000500200 0.000683668 14 1 -0.000019065 -0.000082788 -0.000284842 15 1 0.000397464 -0.000015060 -0.000266100 16 1 -0.000513096 -0.000592017 -0.000008307 17 6 -0.000342304 -0.000089971 -0.000513963 18 1 0.000149524 0.000221924 0.000025201 19 1 -0.000084652 0.000101787 0.000109945 20 1 0.000105830 -0.000231432 -0.000004800 21 6 -0.000017305 -0.000234143 -0.000124100 22 1 -0.000142022 0.000155605 0.000067328 23 1 0.000069616 0.000056119 -0.000018315 24 1 0.000016892 0.000042134 0.000022524 25 6 0.000210035 0.000057337 -0.000118966 26 1 -0.000048620 0.000019730 -0.000010518 27 1 -0.000019012 0.000037109 0.000021536 28 6 -0.000188096 -0.000117977 0.000007797 29 1 0.000004743 -0.000048239 0.000005699 30 1 0.000008299 -0.000023329 0.000021727 31 6 -0.000174963 -0.000152114 -0.000047684 32 1 0.000050373 0.000072910 0.000014667 33 6 0.000077986 0.000226643 0.000071763 34 6 0.000176713 0.000057413 -0.000106124 35 1 0.000056667 0.000067400 0.000021869 36 1 -0.000044855 -0.000102904 -0.000008295 37 1 -0.000091107 -0.000104438 0.000172802 38 6 -0.000092751 -0.000061781 0.000141115 39 1 -0.000024586 0.000077509 0.000077744 40 7 0.000098079 -0.000289833 0.000296894 41 1 0.000053619 0.000001873 0.000205883 42 1 -0.000031086 0.000177109 -0.000540600 43 1 -0.000072829 0.000007450 0.000005049 44 1 -0.000068403 0.000022545 -0.000000402 45 1 -0.000023453 -0.000078250 -0.000301179 46 6 0.000581937 0.000274204 0.001091967 47 1 -0.000205889 -0.000337998 -0.001115008 48 1 -0.000029920 -0.000138202 0.000141400 49 6 -0.000089472 -0.000031685 -0.000199379 50 6 -0.000034734 -0.000027410 -0.000088357 51 1 0.000029094 -0.000039261 0.000027291 52 1 -0.000008830 0.000004511 0.000059424 53 1 0.000010341 0.000007997 -0.000051833 54 6 -0.000028024 0.000240059 0.000343047 55 1 -0.000015842 -0.000064147 -0.000096778 56 6 -0.000230286 0.000154843 -0.000175034 57 1 -0.000034622 0.000012558 0.000021867 58 1 0.000022338 0.000012268 0.000131202 59 17 0.000232650 -0.000024552 -0.000057983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115008 RMS 0.000213297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13513 NET REACTION COORDINATE UP TO THIS POINT = 23.38396 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.673249 0.152774 0.319633 2 6 0 -2.051167 0.246103 -0.674218 3 6 0 -2.290860 -0.987571 -0.201053 4 6 0 -3.180329 -1.932673 -0.972117 5 6 0 -4.602893 -2.080955 -0.373897 6 6 0 -5.416352 -0.834598 -0.572544 7 1 0 -2.507719 0.504445 -1.631286 8 1 0 -3.270737 -1.602048 -2.012004 9 1 0 -2.727385 -2.930805 -0.997317 10 1 0 -5.088992 -2.923497 -0.883185 11 1 0 -4.525134 -2.352046 0.683365 12 1 0 -5.703389 -0.637308 -1.608542 13 6 0 -6.362060 1.417238 -0.112221 14 1 0 -6.668857 1.389726 -1.160237 15 1 0 -7.233679 1.643683 0.512481 16 1 0 -5.679918 2.264243 0.012323 17 6 0 -5.256781 0.118283 1.760692 18 1 0 -4.451993 0.844940 1.917063 19 1 0 -6.076450 0.424124 2.420338 20 1 0 -4.881127 -0.852024 2.085727 21 6 0 -1.705455 -1.550802 1.064339 22 1 0 -1.013476 -2.367638 0.831013 23 1 0 -1.158901 -0.811116 1.648298 24 1 0 -2.476780 -1.978808 1.714833 25 6 0 -1.193017 1.324662 -0.088674 26 1 0 -1.800887 2.229611 0.043483 27 1 0 -0.823081 1.056764 0.904035 28 6 0 0.008539 1.671298 -0.991838 29 1 0 0.651047 0.790711 -1.073551 30 1 0 -0.360037 1.876848 -2.004895 31 6 0 1.886339 2.786635 0.256111 32 1 0 2.361751 3.722425 0.551682 33 6 0 0.781091 2.871656 -0.499029 34 6 0 0.222227 4.207208 -0.908087 35 1 0 -0.830080 4.312004 -0.618521 36 1 0 0.774899 5.033330 -0.456732 37 1 0 0.261094 4.328422 -1.996730 38 6 0 2.584705 1.549734 0.733557 39 1 0 2.003354 0.649438 0.513602 40 7 0 -8.083090 -1.879634 0.257722 41 1 0 -8.268195 -2.528091 -0.508209 42 1 0 -8.019694 -2.403547 1.130202 43 1 0 -8.851293 -1.211220 0.322419 44 1 0 -7.152970 -1.354597 0.074462 45 1 0 2.677537 1.598411 1.825225 46 6 0 3.988244 1.402747 0.112913 47 1 0 3.887145 1.364863 -0.977156 48 1 0 4.569920 2.304676 0.345124 49 6 0 4.742727 0.190175 0.596179 50 6 0 5.162496 0.213123 2.038740 51 1 0 4.298393 0.138320 2.707944 52 1 0 5.852800 -0.588884 2.299578 53 1 0 5.657747 1.162301 2.268926 54 6 0 5.000573 -0.813173 -0.258318 55 1 0 4.679438 -0.703651 -1.292362 56 6 0 5.708512 -2.083249 0.043016 57 1 0 5.158980 -2.945136 -0.337756 58 1 0 5.900751 -2.231707 1.103398 59 17 0 7.326015 -2.155529 -0.780968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3641990 0.0668089 0.0598743 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.7111938346 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000030 -0.000107 -0.000060 Rot= 1.000000 0.000005 0.000002 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96012623 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10229876D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079457 -0.000357042 -0.000269967 2 6 0.000097156 0.000069249 0.000163779 3 6 -0.000100546 -0.000030207 -0.000097573 4 6 0.000043039 0.000030510 -0.000106603 5 6 0.000146709 -0.000123682 0.000058734 6 6 -0.000423625 0.000436159 0.000086783 7 1 -0.000032761 -0.000016512 -0.000066975 8 1 0.000042594 -0.000035922 0.000115619 9 1 -0.000003334 0.000026443 -0.000022584 10 1 -0.000008649 -0.000049225 -0.000050978 11 1 -0.000017885 0.000000675 0.000001833 12 1 0.000073069 -0.000034175 0.000117601 13 6 -0.000115939 -0.000255641 -0.000365665 14 1 0.000019858 0.000104187 0.000273139 15 1 -0.000076378 -0.000057986 0.000021170 16 1 0.000171395 0.000340426 -0.000059806 17 6 0.000180742 0.000140526 0.000419977 18 1 -0.000218950 -0.000214454 -0.000043488 19 1 0.000122337 -0.000123093 -0.000068093 20 1 -0.000036309 0.000194764 -0.000036025 21 6 -0.000069067 0.000213943 -0.000034735 22 1 0.000136924 -0.000172908 -0.000030579 23 1 0.000045438 0.000043541 0.000015572 24 1 -0.000114231 -0.000015151 0.000085473 25 6 -0.000127429 0.000003051 0.000094237 26 1 -0.000018530 -0.000052221 -0.000049020 27 1 -0.000031102 -0.000014704 -0.000013924 28 6 0.000082685 0.000098547 -0.000113251 29 1 -0.000017629 -0.000004522 0.000028856 30 1 0.000033754 0.000007577 0.000010158 31 6 0.000239690 0.000146778 0.000140669 32 1 -0.000026554 -0.000078529 -0.000010567 33 6 -0.000233890 -0.000076738 -0.000178577 34 6 0.000079804 -0.000025251 0.000146258 35 1 -0.000042049 -0.000001812 0.000056652 36 1 0.000088008 0.000078480 0.000014456 37 1 -0.000046604 -0.000012456 -0.000175261 38 6 0.000058811 -0.000019140 -0.000176019 39 1 -0.000007161 -0.000080063 -0.000090047 40 7 -0.000260270 0.000116876 -0.000506398 41 1 0.000058424 0.000161040 0.000203369 42 1 0.000023332 -0.000161298 0.000285887 43 1 0.000143877 -0.000236032 0.000009905 44 1 0.000049234 0.000063668 -0.000045497 45 1 0.000012328 0.000102883 0.000290643 46 6 -0.000465462 -0.000138997 -0.000797908 47 1 0.000156916 0.000220828 0.000835062 48 1 0.000003057 0.000078010 -0.000105865 49 6 0.000131149 0.000005121 0.000207480 50 6 0.000035934 0.000074367 0.000030981 51 1 -0.000007757 0.000043945 -0.000016106 52 1 0.000006626 0.000002030 -0.000056781 53 1 -0.000033326 -0.000034426 0.000041727 54 6 0.000020402 -0.000211526 -0.000364133 55 1 0.000016997 0.000034491 0.000105242 56 6 0.000289880 -0.000167769 0.000074404 57 1 0.000078500 0.000011760 -0.000004336 58 1 -0.000030056 -0.000012857 -0.000072170 59 17 -0.000202635 -0.000035537 0.000093262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835062 RMS 0.000166911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13522 NET REACTION COORDINATE UP TO THIS POINT = 23.51919 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.674051 0.152447 0.319448 2 6 0 -2.051380 0.246690 -0.673913 3 6 0 -2.290980 -0.987226 -0.201336 4 6 0 -3.180268 -1.931553 -0.972856 5 6 0 -4.602615 -2.081038 -0.374246 6 6 0 -5.418295 -0.834690 -0.572247 7 1 0 -2.507358 0.504211 -1.631754 8 1 0 -3.270479 -1.599591 -2.011859 9 1 0 -2.727164 -2.929497 -0.999838 10 1 0 -5.087746 -2.924029 -0.884045 11 1 0 -4.524781 -2.352161 0.682884 12 1 0 -5.703696 -0.637678 -1.608147 13 6 0 -6.363511 1.417273 -0.112619 14 1 0 -6.675702 1.389364 -1.158035 15 1 0 -7.232654 1.644588 0.515719 16 1 0 -5.680201 2.265512 0.006897 17 6 0 -5.257356 0.118610 1.761353 18 1 0 -4.443655 0.835045 1.914688 19 1 0 -6.073237 0.435524 2.419972 20 1 0 -4.893480 -0.855116 2.089093 21 6 0 -1.706748 -1.549240 1.065148 22 1 0 -1.035127 -2.384895 0.835256 23 1 0 -1.137700 -0.815402 1.635087 24 1 0 -2.481457 -1.951551 1.728598 25 6 0 -1.194487 1.325821 -0.088401 26 1 0 -1.802975 2.230472 0.041871 27 1 0 -0.825425 1.058788 0.904873 28 6 0 0.008127 1.672013 -0.991323 29 1 0 0.650242 0.790946 -1.071025 30 1 0 -0.359229 1.876423 -2.004867 31 6 0 1.886881 2.787601 0.255419 32 1 0 2.363035 3.722908 0.550066 33 6 0 0.780873 2.872398 -0.499502 34 6 0 0.222957 4.208283 -0.907452 35 1 0 -0.822755 4.322382 -0.598182 36 1 0 0.789382 5.034148 -0.473024 37 1 0 0.240793 4.320800 -1.997845 38 6 0 2.584189 1.550397 0.734081 39 1 0 2.003027 0.649790 0.513566 40 7 0 -8.082751 -1.882914 0.256851 41 1 0 -8.271021 -2.526757 -0.511274 42 1 0 -8.014264 -2.412014 1.126767 43 1 0 -8.851436 -1.216760 0.329979 44 1 0 -7.153540 -1.355488 0.072516 45 1 0 2.676504 1.601475 1.826746 46 6 0 3.987118 1.402956 0.113370 47 1 0 3.888159 1.369409 -0.974256 48 1 0 4.568760 2.305208 0.345827 49 6 0 4.743711 0.189986 0.595960 50 6 0 5.162744 0.213339 2.038594 51 1 0 4.297906 0.141151 2.707175 52 1 0 5.851236 -0.590182 2.299516 53 1 0 5.659758 1.161410 2.269144 54 6 0 5.002525 -0.813734 -0.258882 55 1 0 4.681432 -0.703533 -1.292450 56 6 0 5.711419 -2.084216 0.042986 57 1 0 5.161859 -2.945955 -0.337867 58 1 0 5.902509 -2.232451 1.103344 59 17 0 7.326847 -2.157058 -0.780988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3639855 0.0667919 0.0598555 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.5202370050 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000028 0.000056 0.000041 Rot= 1.000000 0.000013 -0.000004 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96012804 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10159024D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226505 0.000588167 0.000351107 2 6 -0.000044430 -0.000014098 -0.000194755 3 6 0.000102990 0.000097018 0.000165779 4 6 -0.000054561 -0.000034074 0.000157615 5 6 -0.000235689 0.000125415 -0.000084034 6 6 0.000437713 -0.000584912 -0.000075984 7 1 0.000035235 0.000015228 0.000071285 8 1 -0.000073406 0.000046084 -0.000161324 9 1 -0.000001568 -0.000008763 0.000029782 10 1 -0.000033679 0.000052358 0.000023495 11 1 0.000036877 -0.000043717 0.000061072 12 1 -0.000146647 0.000083203 -0.000197515 13 6 0.000271971 0.000172507 0.000539097 14 1 -0.000032898 -0.000095527 -0.000379083 15 1 0.000130090 -0.000005623 -0.000056114 16 1 -0.000227908 -0.000290002 0.000004642 17 6 -0.000114053 -0.000198767 -0.000186116 18 1 -0.000001473 0.000081826 -0.000009142 19 1 0.000053460 -0.000043458 -0.000029826 20 1 0.000045781 0.000060769 0.000014343 21 6 0.000150645 -0.000240230 0.000019536 22 1 -0.000208982 0.000241025 0.000062547 23 1 -0.000061793 -0.000017747 -0.000034805 24 1 0.000041078 0.000027368 -0.000063629 25 6 0.000118589 0.000105869 -0.000096115 26 1 -0.000032703 0.000007075 0.000011922 27 1 -0.000031983 0.000057098 -0.000017876 28 6 -0.000069926 -0.000041713 0.000186815 29 1 0.000002682 0.000029269 -0.000009750 30 1 -0.000049366 -0.000001369 -0.000054377 31 6 -0.000293890 -0.000265017 -0.000220610 32 1 0.000051277 0.000107099 0.000013107 33 6 0.000411368 -0.000035073 0.000258384 34 6 -0.000115294 0.000035799 -0.000190899 35 1 -0.000113829 -0.000023294 0.000050778 36 1 0.000085632 0.000051577 0.000020426 37 1 0.000022767 0.000072744 0.000020837 38 6 -0.000044944 -0.000019451 0.000256961 39 1 -0.000013911 0.000107193 0.000130690 40 7 0.000316373 -0.000058571 0.000549797 41 1 -0.000004784 -0.000220927 -0.000233089 42 1 0.000018854 0.000137560 -0.000335144 43 1 -0.000164232 0.000133874 -0.000014186 44 1 -0.000142327 -0.000067629 -0.000003294 45 1 -0.000021570 -0.000147141 -0.000394526 46 6 0.000635587 0.000064180 0.000939078 47 1 -0.000203812 -0.000236887 -0.000947993 48 1 -0.000010308 -0.000086646 0.000106718 49 6 -0.000167331 -0.000053092 -0.000320700 50 6 0.000018366 -0.000053355 0.000020641 51 1 0.000028686 -0.000039763 -0.000007655 52 1 -0.000017800 0.000012897 0.000058803 53 1 0.000016562 0.000026822 -0.000036066 54 6 0.000032427 0.000211369 0.000464403 55 1 -0.000034736 -0.000053804 -0.000159079 56 6 -0.000395194 0.000263585 -0.000127837 57 1 -0.000060991 -0.000013514 0.000047064 58 1 0.000044145 -0.000014253 0.000099155 59 17 0.000343367 -0.000006558 -0.000094355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947993 RMS 0.000200654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14203 NET REACTION COORDINATE UP TO THIS POINT = 23.66121 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.676499 0.151768 0.320684 2 6 0 -2.051343 0.247809 -0.675208 3 6 0 -2.291664 -0.985287 -0.200589 4 6 0 -3.181370 -1.930869 -0.971524 5 6 0 -4.604008 -2.080783 -0.373223 6 6 0 -5.418859 -0.835205 -0.571774 7 1 0 -2.506594 0.504764 -1.633284 8 1 0 -3.272754 -1.599795 -2.011357 9 1 0 -2.727933 -2.928742 -0.997795 10 1 0 -5.089199 -2.923813 -0.882758 11 1 0 -4.525452 -2.351903 0.684097 12 1 0 -5.705713 -0.638539 -1.607886 13 6 0 -6.364612 1.416230 -0.111615 14 1 0 -6.688372 1.381792 -1.154132 15 1 0 -7.224707 1.653003 0.525038 16 1 0 -5.675113 2.260762 -0.006501 17 6 0 -5.259428 0.116646 1.761816 18 1 0 -4.457310 0.845399 1.919786 19 1 0 -6.080393 0.417685 2.421773 20 1 0 -4.880888 -0.852853 2.084910 21 6 0 -1.707760 -1.546772 1.066209 22 1 0 -1.039348 -2.384245 0.837022 23 1 0 -1.136451 -0.813107 1.634066 24 1 0 -2.483223 -1.945590 1.730877 25 6 0 -1.195354 1.328142 -0.089787 26 1 0 -1.804238 2.233090 0.036674 27 1 0 -0.829584 1.063917 0.905378 28 6 0 0.009066 1.671406 -0.990175 29 1 0 0.650764 0.789831 -1.067062 30 1 0 -0.356452 1.873825 -2.005050 31 6 0 1.889332 2.786134 0.252958 32 1 0 2.366835 3.721908 0.545461 33 6 0 0.782859 2.871541 -0.499942 34 6 0 0.222606 4.207819 -0.906307 35 1 0 -0.817716 4.326629 -0.579781 36 1 0 0.799200 5.033552 -0.484427 37 1 0 0.223762 4.316931 -1.996953 38 6 0 2.587008 1.549553 0.732439 39 1 0 2.005432 0.649205 0.513646 40 7 0 -8.084243 -1.883519 0.253904 41 1 0 -8.275687 -2.517193 -0.522623 42 1 0 -8.009540 -2.424978 1.114932 43 1 0 -8.853189 -1.219091 0.341174 44 1 0 -7.156565 -1.354218 0.071995 45 1 0 2.679571 1.599203 1.823868 46 6 0 3.990401 1.401646 0.112075 47 1 0 3.889725 1.364399 -0.977352 48 1 0 4.572674 2.303507 0.343895 49 6 0 4.744210 0.189047 0.596058 50 6 0 5.164394 0.212189 2.038599 51 1 0 4.300190 0.140794 2.707811 52 1 0 5.852157 -0.591693 2.300059 53 1 0 5.662520 1.160181 2.267914 54 6 0 5.001465 -0.814691 -0.258132 55 1 0 4.679821 -0.705239 -1.292155 56 6 0 5.709632 -2.084681 0.043174 57 1 0 5.160798 -2.946708 -0.338220 58 1 0 5.901665 -2.233496 1.103483 59 17 0 7.328023 -2.154782 -0.780300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642227 0.0667669 0.0598397 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.5012249844 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000063 -0.000103 -0.000049 Rot= 1.000000 0.000003 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96013090 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10293622D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305934 -0.000421194 -0.000305444 2 6 0.000007965 0.000010292 0.000221878 3 6 -0.000180335 -0.000104263 -0.000261715 4 6 0.000002508 0.000121582 -0.000165600 5 6 0.000248410 -0.000117536 0.000135576 6 6 -0.000318747 0.000351358 0.000192466 7 1 -0.000040968 -0.000032553 -0.000053174 8 1 0.000088777 -0.000036004 0.000211310 9 1 0.000006884 0.000037721 0.000006652 10 1 0.000032154 -0.000014415 -0.000010628 11 1 -0.000073028 -0.000001373 -0.000088486 12 1 0.000020361 0.000037990 0.000094708 13 6 -0.000035453 0.000141140 -0.000129895 14 1 0.000050437 0.000065034 0.000110252 15 1 -0.000050838 -0.000012185 -0.000045469 16 1 -0.000071978 0.000014946 0.000010337 17 6 -0.000059190 0.000089881 0.000165637 18 1 -0.000103214 -0.000037725 -0.000034775 19 1 0.000071260 -0.000027061 0.000008739 20 1 0.000039181 0.000031679 0.000007295 21 6 -0.000186272 0.000197970 0.000076513 22 1 0.000093398 -0.000075924 -0.000004155 23 1 -0.000030638 -0.000050595 0.000003106 24 1 0.000065855 0.000018519 -0.000024515 25 6 -0.000172114 -0.000020693 0.000000291 26 1 -0.000037107 -0.000009520 -0.000023444 27 1 0.000009174 -0.000028477 0.000022459 28 6 0.000045114 -0.000072673 -0.000165061 29 1 -0.000032098 -0.000033762 -0.000010106 30 1 0.000050056 0.000006179 0.000065703 31 6 0.000558278 0.000253651 0.000329778 32 1 -0.000043247 -0.000117345 -0.000000934 33 6 -0.000514720 0.000226158 -0.000385458 34 6 0.000157549 0.000001279 0.000312058 35 1 0.000114136 -0.000012607 -0.000097751 36 1 -0.000089233 -0.000062597 0.000049302 37 1 0.000004058 -0.000082327 -0.000088107 38 6 -0.000003696 0.000024463 -0.000377416 39 1 -0.000023302 -0.000122390 -0.000123825 40 7 -0.000038416 -0.000309169 -0.000150274 41 1 -0.000028451 0.000145639 0.000118074 42 1 -0.000037678 -0.000111261 0.000156952 43 1 -0.000040293 0.000004173 -0.000055793 44 1 0.000140327 0.000149479 -0.000085028 45 1 0.000018938 0.000177078 0.000422025 46 6 -0.000301304 0.000067016 -0.000321492 47 1 0.000102965 0.000085415 0.000395478 48 1 -0.000062153 0.000000111 -0.000054855 49 6 0.000196230 -0.000034659 0.000210407 50 6 0.000039584 0.000191150 -0.000082491 51 1 -0.000073747 0.000025014 0.000045086 52 1 0.000036178 -0.000017529 -0.000041565 53 1 -0.000047286 -0.000084668 0.000011469 54 6 -0.000017344 -0.000251630 -0.000424736 55 1 0.000063382 0.000003924 0.000179827 56 6 0.000390552 -0.000078144 -0.000034762 57 1 0.000111754 0.000001175 -0.000037074 58 1 -0.000020445 -0.000011646 -0.000041495 59 17 -0.000338102 -0.000088087 0.000162143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558278 RMS 0.000154470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13776 NET REACTION COORDINATE UP TO THIS POINT = 23.79897 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.676554 0.152037 0.320484 2 6 0 -2.053388 0.248890 -0.675157 3 6 0 -2.293465 -0.984519 -0.201453 4 6 0 -3.181608 -1.929593 -0.972721 5 6 0 -4.603520 -2.080710 -0.373910 6 6 0 -5.420639 -0.835235 -0.571213 7 1 0 -2.508140 0.505145 -1.633831 8 1 0 -3.272174 -1.597922 -2.011759 9 1 0 -2.727373 -2.927123 -0.999126 10 1 0 -5.087898 -2.923815 -0.884049 11 1 0 -4.525797 -2.352993 0.682674 12 1 0 -5.707678 -0.638354 -1.607002 13 6 0 -6.365660 1.416964 -0.111884 14 1 0 -6.696977 1.379366 -1.151550 15 1 0 -7.220132 1.659247 0.530340 16 1 0 -5.672735 2.259498 -0.015647 17 6 0 -5.261442 0.118220 1.762407 18 1 0 -4.476064 0.863872 1.926765 19 1 0 -6.090127 0.398281 2.422371 20 1 0 -4.862919 -0.845126 2.080717 21 6 0 -1.710397 -1.544936 1.066248 22 1 0 -1.027777 -2.371425 0.837051 23 1 0 -1.153787 -0.807040 1.642850 24 1 0 -2.484078 -1.959250 1.722927 25 6 0 -1.197623 1.329266 -0.089873 26 1 0 -1.806375 2.234520 0.035427 27 1 0 -0.832492 1.065099 0.905678 28 6 0 0.008575 1.671947 -0.989487 29 1 0 0.649641 0.789858 -1.065275 30 1 0 -0.355541 1.874337 -2.004591 31 6 0 1.890686 2.788020 0.252783 32 1 0 2.368166 3.723421 0.544925 33 6 0 0.782470 2.872738 -0.499362 34 6 0 0.224303 4.208779 -0.905870 35 1 0 -0.817795 4.326807 -0.586226 36 1 0 0.797347 5.034084 -0.479280 37 1 0 0.231160 4.317854 -1.996895 38 6 0 2.587528 1.551233 0.732471 39 1 0 2.005893 0.650512 0.513611 40 7 0 -8.083179 -1.889851 0.254728 41 1 0 -8.278954 -2.518148 -0.524537 42 1 0 -8.004672 -2.436359 1.112606 43 1 0 -8.852079 -1.225895 0.349092 44 1 0 -7.156117 -1.358049 0.071356 45 1 0 2.680169 1.604212 1.825272 46 6 0 3.990497 1.402296 0.112306 47 1 0 3.891194 1.366411 -0.976186 48 1 0 4.572779 2.304132 0.344040 49 6 0 4.745894 0.189148 0.595611 50 6 0 5.164471 0.212597 2.038320 51 1 0 4.299363 0.139686 2.706777 52 1 0 5.853126 -0.590754 2.299672 53 1 0 5.661213 1.160675 2.268890 54 6 0 5.004447 -0.814669 -0.258899 55 1 0 4.683886 -0.704597 -1.292497 56 6 0 5.713119 -2.084715 0.043214 57 1 0 5.164056 -2.946840 -0.337580 58 1 0 5.904055 -2.232542 1.103569 59 17 0 7.328539 -2.158110 -0.780156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3638761 0.0667455 0.0598134 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.2664333458 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000023 0.000087 0.000022 Rot= 1.000000 -0.000007 0.000004 -0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96013413 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10329103D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307828 0.000461505 0.000322670 2 6 0.000007020 0.000049451 -0.000140446 3 6 0.000144248 0.000293441 0.000250331 4 6 0.000000574 -0.000211724 0.000131977 5 6 -0.000316457 0.000152678 -0.000260857 6 6 0.000261567 -0.000418735 -0.000143414 7 1 0.000011308 0.000021665 0.000022968 8 1 -0.000074668 0.000025043 -0.000173359 9 1 -0.000016363 0.000011586 -0.000022506 10 1 -0.000060396 0.000013364 -0.000028742 11 1 0.000071757 -0.000030380 0.000209169 12 1 -0.000044230 0.000031406 -0.000051939 13 6 0.000162151 -0.000209993 0.000142147 14 1 -0.000026976 0.000040296 -0.000112286 15 1 0.000006780 -0.000128378 -0.000090261 16 1 0.000005890 0.000122374 0.000021385 17 6 0.000166877 -0.000098226 0.000100715 18 1 -0.000173227 -0.000183892 -0.000093302 19 1 0.000103541 -0.000059131 -0.000064691 20 1 -0.000054355 0.000257755 -0.000006327 21 6 0.000114469 -0.000111116 -0.000076539 22 1 -0.000079995 0.000071563 0.000022087 23 1 0.000037792 0.000074658 0.000005405 24 1 -0.000089458 -0.000045552 0.000040816 25 6 0.000099778 0.000125093 -0.000005104 26 1 0.000015893 -0.000025507 -0.000007831 27 1 -0.000024471 0.000032957 -0.000047058 28 6 -0.000063077 0.000116220 0.000211114 29 1 0.000018220 0.000007452 0.000003213 30 1 -0.000046184 0.000006115 -0.000085634 31 6 -0.000601566 -0.000231453 -0.000389574 32 1 0.000052826 0.000111878 0.000023803 33 6 0.000575012 -0.000277991 0.000399847 34 6 -0.000185901 0.000003870 -0.000354314 35 1 -0.000160867 -0.000015406 0.000048906 36 1 0.000094363 0.000092878 -0.000001731 37 1 0.000060402 0.000116725 0.000136064 38 6 0.000061305 -0.000045003 0.000497782 39 1 0.000007668 0.000126011 0.000133312 40 7 0.000094060 0.000331657 0.000176763 41 1 0.000034828 -0.000149547 -0.000121546 42 1 -0.000020595 0.000027131 -0.000113808 43 1 0.000140664 -0.000128570 0.000019347 44 1 -0.000163990 -0.000159495 0.000022846 45 1 -0.000052722 -0.000193772 -0.000520912 46 6 0.000388205 -0.000108970 0.000237977 47 1 -0.000108571 -0.000053659 -0.000330215 48 1 0.000023532 -0.000005532 0.000040719 49 6 -0.000151037 0.000025867 -0.000169707 50 6 -0.000045763 -0.000189319 0.000129886 51 1 0.000113999 0.000021968 -0.000082551 52 1 -0.000034135 0.000045028 0.000017728 53 1 0.000018032 0.000091448 0.000009538 54 6 0.000049318 0.000203856 0.000355351 55 1 -0.000075920 -0.000023356 -0.000248390 56 6 -0.000361676 -0.000004164 -0.000074233 57 1 -0.000101501 0.000019917 0.000081675 58 1 0.000037609 -0.000046946 0.000159487 59 17 0.000462237 0.000022964 -0.000157752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601566 RMS 0.000170860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13904 NET REACTION COORDINATE UP TO THIS POINT = 23.93802 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.678907 0.151644 0.320580 2 6 0 -2.053344 0.251398 -0.674924 3 6 0 -2.293761 -0.981500 -0.200032 4 6 0 -3.181345 -1.928749 -0.971847 5 6 0 -4.604349 -2.079925 -0.374540 6 6 0 -5.420566 -0.835153 -0.571921 7 1 0 -2.508350 0.507995 -1.633342 8 1 0 -3.272053 -1.598021 -2.011702 9 1 0 -2.726531 -2.925943 -0.997838 10 1 0 -5.088408 -2.923145 -0.884780 11 1 0 -4.525975 -2.351414 0.683017 12 1 0 -5.708168 -0.638085 -1.607526 13 6 0 -6.369428 1.415134 -0.111792 14 1 0 -6.699397 1.378678 -1.152020 15 1 0 -7.226516 1.653164 0.528717 16 1 0 -5.679218 2.260549 -0.012695 17 6 0 -5.263100 0.117888 1.762192 18 1 0 -4.486559 0.872226 1.928156 19 1 0 -6.095166 0.386296 2.423354 20 1 0 -4.853254 -0.841453 2.077769 21 6 0 -1.709409 -1.542862 1.066818 22 1 0 -1.008167 -2.352857 0.834792 23 1 0 -1.172901 -0.799187 1.655742 24 1 0 -2.480518 -1.980563 1.711970 25 6 0 -1.196312 1.331058 -0.089792 26 1 0 -1.803818 2.236841 0.036489 27 1 0 -0.830297 1.065881 0.904987 28 6 0 0.008532 1.672585 -0.990306 29 1 0 0.649117 0.790099 -1.067065 30 1 0 -0.356404 1.875685 -2.005364 31 6 0 1.889850 2.785606 0.252990 32 1 0 2.366953 3.721247 0.546599 33 6 0 0.783278 2.871576 -0.499376 34 6 0 0.223633 4.208130 -0.906242 35 1 0 -0.824643 4.317336 -0.603873 36 1 0 0.784485 5.033816 -0.464085 37 1 0 0.250170 4.327161 -1.995035 38 6 0 2.588352 1.548599 0.731255 39 1 0 2.006688 0.648495 0.511899 40 7 0 -8.082233 -1.889423 0.255307 41 1 0 -8.274908 -2.521311 -0.522023 42 1 0 -8.005853 -2.433354 1.114655 43 1 0 -8.851206 -1.226256 0.346128 44 1 0 -7.155528 -1.358902 0.072681 45 1 0 2.680698 1.597285 1.822363 46 6 0 3.991880 1.400632 0.110607 47 1 0 3.891563 1.363958 -0.978349 48 1 0 4.574076 2.302630 0.342433 49 6 0 4.745918 0.188137 0.595369 50 6 0 5.164668 0.212289 2.038531 51 1 0 4.300000 0.138815 2.706530 52 1 0 5.854150 -0.589966 2.300417 53 1 0 5.659967 1.161557 2.268987 54 6 0 5.003921 -0.816332 -0.258071 55 1 0 4.683142 -0.707837 -1.292663 56 6 0 5.712337 -2.086331 0.044528 57 1 0 5.163000 -2.948772 -0.334931 58 1 0 5.905567 -2.233845 1.105104 59 17 0 7.330415 -2.156587 -0.780361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3641039 0.0667272 0.0598050 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.2298936097 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000053 -0.000065 -0.000003 Rot= 1.000000 -0.000012 0.000005 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96013127 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10288761D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284582 -0.000274604 -0.000286625 2 6 -0.000060977 0.000034388 0.000132958 3 6 -0.000200667 -0.000307520 -0.000273307 4 6 0.000007778 0.000347767 -0.000069568 5 6 0.000396206 -0.000181977 0.000390673 6 6 -0.000251792 0.000445982 0.000215313 7 1 -0.000001369 -0.000031100 0.000017012 8 1 0.000066889 0.000003234 0.000128623 9 1 0.000017943 -0.000006841 0.000075898 10 1 -0.000004532 -0.000020742 0.000019912 11 1 -0.000104424 -0.000022333 -0.000286880 12 1 -0.000016761 0.000026454 -0.000055638 13 6 0.000040150 0.000353259 0.000192652 14 1 0.000083296 -0.000033447 -0.000089796 15 1 0.000071707 0.000007853 -0.000058408 16 1 -0.000307269 -0.000301817 0.000011141 17 6 -0.000096533 0.000008769 0.000213441 18 1 -0.000158639 -0.000139777 -0.000017950 19 1 0.000277156 -0.000039375 -0.000142320 20 1 -0.000069455 0.000194307 -0.000033935 21 6 -0.000071529 0.000055891 0.000127742 22 1 -0.000074744 0.000080946 0.000035651 23 1 -0.000076953 -0.000171119 -0.000088870 24 1 0.000178718 0.000140332 -0.000076043 25 6 -0.000194242 -0.000098481 -0.000039610 26 1 -0.000064406 0.000024292 0.000015543 27 1 0.000005707 0.000005674 0.000043706 28 6 0.000119340 -0.000206358 -0.000255578 29 1 -0.000052061 0.000006087 -0.000021600 30 1 0.000043878 -0.000000932 0.000121502 31 6 0.000817521 0.000140991 0.000519596 32 1 -0.000041586 -0.000116965 0.000000149 33 6 -0.000704971 0.000364397 -0.000451633 34 6 0.000315047 -0.000101411 0.000507495 35 1 -0.000021497 -0.000011615 0.000011568 36 1 0.000044958 0.000021594 0.000099460 37 1 -0.000066985 -0.000104174 -0.000459178 38 6 -0.000093171 0.000066797 -0.000697276 39 1 -0.000040191 -0.000157389 -0.000147038 40 7 0.000165729 -0.000572145 0.000050285 41 1 -0.000067302 0.000049192 -0.000097374 42 1 0.000048199 -0.000073326 0.000166845 43 1 -0.000352203 0.000294948 -0.000063356 44 1 0.000187172 0.000193714 -0.000068701 45 1 0.000078445 0.000205735 0.000645550 46 6 -0.000258896 0.000139128 0.000075631 47 1 0.000047291 -0.000016814 0.000067321 48 1 -0.000072607 -0.000041827 -0.000027289 49 6 0.000164954 -0.000052695 0.000126957 50 6 0.000131427 0.000213108 -0.000251891 51 1 -0.000190307 -0.000035432 0.000143321 52 1 0.000035179 -0.000023730 -0.000017087 53 1 -0.000037786 -0.000127067 -0.000060114 54 6 -0.000007169 -0.000221421 -0.000333172 55 1 0.000073440 0.000013275 0.000314643 56 6 0.000482783 0.000199427 0.000122752 57 1 0.000137173 -0.000052413 -0.000117386 58 1 -0.000066052 0.000045957 -0.000227621 59 17 -0.000495589 -0.000138653 0.000221907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817521 RMS 0.000209604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13945 NET REACTION COORDINATE UP TO THIS POINT = 24.07746 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.680360 0.151807 0.320905 2 6 0 -2.054716 0.252980 -0.674490 3 6 0 -2.294392 -0.980710 -0.201354 4 6 0 -3.181767 -1.926362 -0.972744 5 6 0 -4.603318 -2.079145 -0.373524 6 6 0 -5.421806 -0.834649 -0.571163 7 1 0 -2.510524 0.510508 -1.632144 8 1 0 -3.272849 -1.594852 -2.012065 9 1 0 -2.726375 -2.923431 -0.998725 10 1 0 -5.087243 -2.923019 -0.883027 11 1 0 -4.524970 -2.351583 0.682841 12 1 0 -5.709082 -0.638224 -1.607279 13 6 0 -6.372882 1.414649 -0.110797 14 1 0 -6.690802 1.381961 -1.154931 15 1 0 -7.237290 1.645445 0.522127 16 1 0 -5.688335 2.261466 0.001265 17 6 0 -5.265498 0.118344 1.762611 18 1 0 -4.482904 0.865867 1.927080 19 1 0 -6.094511 0.395938 2.422331 20 1 0 -4.864278 -0.843010 2.080901 21 6 0 -1.709190 -1.542881 1.064629 22 1 0 -1.001737 -2.347012 0.830695 23 1 0 -1.178855 -0.798336 1.657897 24 1 0 -2.478593 -1.988271 1.706413 25 6 0 -1.196592 1.331404 -0.089295 26 1 0 -1.803413 2.237505 0.039206 27 1 0 -0.829370 1.065055 0.904902 28 6 0 0.008573 1.673769 -0.990573 29 1 0 0.648520 0.791239 -1.069578 30 1 0 -0.357387 1.878894 -2.004486 31 6 0 1.891237 2.786768 0.254211 32 1 0 2.368393 3.721804 0.548509 33 6 0 0.783872 2.872913 -0.498919 34 6 0 0.228341 4.209361 -0.908232 35 1 0 -0.824647 4.315796 -0.620405 36 1 0 0.781818 5.034701 -0.455760 37 1 0 0.268361 4.329219 -1.997974 38 6 0 2.587943 1.549243 0.731799 39 1 0 2.006217 0.648994 0.511309 40 7 0 -8.082429 -1.895959 0.255751 41 1 0 -8.269730 -2.537119 -0.515537 42 1 0 -8.011243 -2.428561 1.122909 43 1 0 -8.853482 -1.231723 0.331936 44 1 0 -7.155416 -1.364338 0.072645 45 1 0 2.680744 1.599672 1.824666 46 6 0 3.991078 1.401440 0.111661 47 1 0 3.891261 1.365022 -0.977358 48 1 0 4.572764 2.303598 0.343363 49 6 0 4.746824 0.188947 0.594955 50 6 0 5.166033 0.212204 2.037325 51 1 0 4.301299 0.137357 2.706379 52 1 0 5.856150 -0.589982 2.298159 53 1 0 5.661382 1.161118 2.267642 54 6 0 5.005942 -0.814593 -0.259318 55 1 0 4.685027 -0.704911 -1.292857 56 6 0 5.714176 -2.084291 0.043588 57 1 0 5.164888 -2.946593 -0.336797 58 1 0 5.904808 -2.231491 1.103929 59 17 0 7.329844 -2.159929 -0.779268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3638605 0.0667100 0.0597833 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1846.1170023209 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000019 0.000025 -0.000063 Rot= 1.000000 -0.000009 0.000004 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96013235 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10261203D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176582 0.000126498 0.000082048 2 6 0.000036068 -0.000017455 0.000010149 3 6 0.000087721 0.000276385 0.000165210 4 6 -0.000027449 -0.000249974 -0.000014748 5 6 -0.000303370 0.000153196 -0.000422015 6 6 0.000083696 -0.000325803 -0.000139997 7 1 -0.000032645 0.000019370 -0.000058726 8 1 -0.000050459 -0.000040080 -0.000005262 9 1 -0.000012692 0.000027355 -0.000075825 10 1 0.000005720 0.000052458 -0.000069168 11 1 0.000066127 0.000033625 0.000318170 12 1 0.000034228 0.000000483 0.000143695 13 6 -0.000014857 -0.000334019 -0.000060971 14 1 -0.000036123 0.000068560 0.000006198 15 1 -0.000094958 -0.000069715 -0.000002186 16 1 0.000181096 0.000334432 -0.000025425 17 6 -0.000035364 0.000012314 -0.000091332 18 1 0.000163422 0.000127789 -0.000025875 19 1 -0.000188020 0.000031174 0.000146267 20 1 0.000123276 -0.000229799 0.000089203 21 6 0.000065144 -0.000058076 0.000146048 22 1 -0.000125630 0.000059656 0.000083352 23 1 -0.000049021 -0.000098081 -0.000099868 24 1 0.000147767 0.000108143 -0.000087514 25 6 0.000190877 0.000144153 0.000083919 26 1 0.000014219 -0.000013622 -0.000059980 27 1 -0.000038819 -0.000006846 -0.000049479 28 6 -0.000118032 0.000162909 0.000130374 29 1 0.000030230 -0.000054176 0.000034744 30 1 -0.000017207 0.000000034 -0.000100499 31 6 -0.000620305 -0.000066644 -0.000305091 32 1 0.000032231 0.000048416 -0.000011204 33 6 0.000512840 -0.000197638 0.000317122 34 6 -0.000287916 0.000125279 -0.000401303 35 1 0.000175928 0.000022808 0.000023355 36 1 0.000001854 -0.000061123 -0.000178756 37 1 -0.000021584 0.000089466 0.000453985 38 6 0.000064854 -0.000094443 0.000570905 39 1 0.000019995 0.000103250 0.000094657 40 7 -0.000160200 0.000364584 -0.000077112 41 1 0.000116072 0.000042399 0.000098841 42 1 -0.000011437 0.000023939 -0.000077879 43 1 0.000283468 -0.000329870 0.000033026 44 1 -0.000136821 -0.000123042 -0.000022208 45 1 -0.000078446 -0.000137051 -0.000490799 46 6 0.000166055 -0.000088509 -0.000160386 47 1 -0.000019217 0.000011031 0.000043097 48 1 0.000022749 0.000028678 0.000019320 49 6 -0.000055871 0.000020469 -0.000072501 50 6 -0.000158716 -0.000064007 0.000290744 51 1 0.000215784 0.000073721 -0.000149427 52 1 -0.000005188 0.000025447 -0.000005917 53 1 -0.000010087 0.000061098 0.000071009 54 6 -0.000002217 0.000115532 0.000120742 55 1 -0.000046334 -0.000035851 -0.000255595 56 6 -0.000325673 -0.000280640 -0.000189273 57 1 -0.000086743 0.000074880 0.000124557 58 1 0.000051029 -0.000070366 0.000249443 59 17 0.000455534 0.000077300 -0.000163863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620305 RMS 0.000167131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13358 NET REACTION COORDINATE UP TO THIS POINT = 24.21104 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683479 0.150632 0.320955 2 6 0 -2.053713 0.254628 -0.674005 3 6 0 -2.293897 -0.978775 -0.200400 4 6 0 -3.181653 -1.925243 -0.972565 5 6 0 -4.603793 -2.078339 -0.374314 6 6 0 -5.422246 -0.834905 -0.571739 7 1 0 -2.509823 0.512445 -1.631622 8 1 0 -3.273368 -1.593006 -2.011630 9 1 0 -2.725813 -2.921955 -1.000603 10 1 0 -5.086480 -2.922536 -0.884128 11 1 0 -4.524667 -2.348677 0.683521 12 1 0 -5.708955 -0.637869 -1.607355 13 6 0 -6.378236 1.412525 -0.110217 14 1 0 -6.687085 1.384337 -1.157086 15 1 0 -7.250730 1.634128 0.516330 16 1 0 -5.699625 2.264256 0.013146 17 6 0 -5.267616 0.117596 1.762832 18 1 0 -4.467761 0.849094 1.920003 19 1 0 -6.090001 0.416468 2.422404 20 1 0 -4.885575 -0.850510 2.087024 21 6 0 -1.708845 -1.541172 1.065690 22 1 0 -1.017050 -2.358726 0.833656 23 1 0 -1.162240 -0.801403 1.649075 24 1 0 -2.480355 -1.968135 1.716224 25 6 0 -1.194780 1.333066 -0.089065 26 1 0 -1.801105 2.239336 0.039741 27 1 0 -0.826871 1.066069 0.904491 28 6 0 0.008868 1.674949 -0.991502 29 1 0 0.648593 0.791966 -1.070748 30 1 0 -0.357674 1.880108 -2.005436 31 6 0 1.890602 2.785527 0.254392 32 1 0 2.368429 3.720306 0.549174 33 6 0 0.785163 2.873049 -0.499749 34 6 0 0.229342 4.210288 -0.908535 35 1 0 -0.821230 4.319292 -0.615405 36 1 0 0.786724 5.034940 -0.460402 37 1 0 0.265445 4.330959 -1.996843 38 6 0 2.587946 1.547328 0.731467 39 1 0 2.006231 0.647697 0.509848 40 7 0 -8.081818 -1.896783 0.255536 41 1 0 -8.263145 -2.544854 -0.511315 42 1 0 -8.014536 -2.422062 1.127346 43 1 0 -8.853902 -1.233812 0.322544 44 1 0 -7.155142 -1.365826 0.072581 45 1 0 2.679738 1.594491 1.823040 46 6 0 3.991626 1.400480 0.110983 47 1 0 3.891832 1.364784 -0.977817 48 1 0 4.572771 2.302911 0.343577 49 6 0 4.747153 0.188136 0.594882 50 6 0 5.166286 0.213045 2.037977 51 1 0 4.301785 0.141935 2.706362 52 1 0 5.854592 -0.590230 2.300195 53 1 0 5.663388 1.161502 2.267434 54 6 0 5.005677 -0.816322 -0.258710 55 1 0 4.684909 -0.707966 -1.293163 56 6 0 5.713880 -2.086571 0.044303 57 1 0 5.164029 -2.948625 -0.335055 58 1 0 5.906338 -2.233691 1.105064 59 17 0 7.331589 -2.159116 -0.779835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3638702 0.0666867 0.0597668 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.9242716544 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000045 -0.000016 0.000036 Rot= 1.000000 0.000013 0.000002 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96013729 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10012484D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064400 0.000028006 0.000033305 2 6 0.000009278 0.000124302 0.000028423 3 6 -0.000063921 -0.000228070 -0.000135601 4 6 0.000057353 0.000288630 0.000027202 5 6 0.000300541 -0.000131448 0.000463269 6 6 -0.000146581 0.000251373 0.000132671 7 1 0.000024068 -0.000025598 0.000034607 8 1 0.000032918 0.000036011 -0.000004704 9 1 -0.000018298 0.000004835 0.000089596 10 1 -0.000066146 -0.000050559 0.000033336 11 1 -0.000066339 -0.000066801 -0.000316798 12 1 -0.000065929 0.000051439 -0.000186792 13 6 0.000033813 0.000321620 0.000354017 14 1 -0.000009939 0.000005678 -0.000070882 15 1 0.000344047 -0.000063382 -0.000238242 16 1 -0.000334257 -0.000399335 -0.000060631 17 6 0.000003143 -0.000113573 0.000095623 18 1 -0.000156305 -0.000066687 0.000020892 19 1 0.000187449 -0.000050655 -0.000125186 20 1 -0.000032463 0.000176869 -0.000063611 21 6 -0.000045831 0.000080943 -0.000233588 22 1 0.000077906 -0.000095132 -0.000058200 23 1 0.000108002 0.000163528 0.000080457 24 1 -0.000227888 -0.000073874 0.000191834 25 6 -0.000151273 -0.000094558 -0.000119247 26 1 -0.000058495 -0.000006738 0.000016407 27 1 -0.000004892 0.000030644 0.000066117 28 6 0.000143752 -0.000104925 -0.000114003 29 1 -0.000059520 0.000056241 -0.000009305 30 1 0.000018471 -0.000012327 0.000058484 31 6 0.000639290 -0.000029088 0.000355972 32 1 -0.000020636 -0.000052974 0.000002811 33 6 -0.000523947 0.000127370 -0.000319177 34 6 0.000348467 -0.000091355 0.000403056 35 1 -0.000215163 0.000010497 0.000088325 36 1 0.000084830 0.000084634 0.000123773 37 1 -0.000084158 -0.000085247 -0.000498144 38 6 -0.000127034 0.000061707 -0.000531930 39 1 -0.000030751 -0.000095982 -0.000082643 40 7 0.000032406 -0.000238559 -0.000065836 41 1 -0.000021305 0.000037622 0.000068048 42 1 0.000050259 -0.000028557 -0.000004149 43 1 -0.000146252 0.000047967 -0.000034400 44 1 0.000073588 0.000126991 0.000006649 45 1 0.000061695 0.000145212 0.000413746 46 6 -0.000062691 0.000028697 0.000193692 47 1 -0.000009456 -0.000039622 -0.000090060 48 1 -0.000016169 -0.000046216 -0.000012009 49 6 0.000061356 0.000003363 0.000096956 50 6 0.000202413 0.000039556 -0.000307172 51 1 -0.000208803 -0.000067837 0.000150095 52 1 -0.000013694 0.000017646 0.000011317 53 1 -0.000009382 -0.000061296 -0.000079129 54 6 0.000015666 -0.000097337 -0.000106519 55 1 0.000030549 0.000024275 0.000221637 56 6 0.000315638 0.000292599 0.000178499 57 1 0.000071677 -0.000098953 -0.000097875 58 1 -0.000055870 0.000027140 -0.000222086 59 17 -0.000339586 -0.000078708 0.000147101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639290 RMS 0.000167123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13806 NET REACTION COORDINATE UP TO THIS POINT = 24.34910 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684423 0.150769 0.321510 2 6 0 -2.053541 0.254714 -0.675351 3 6 0 -2.293818 -0.978749 -0.201720 4 6 0 -3.182075 -1.923710 -0.973155 5 6 0 -4.603227 -2.078127 -0.373055 6 6 0 -5.423333 -0.834784 -0.571038 7 1 0 -2.508506 0.511635 -1.633599 8 1 0 -3.274337 -1.590864 -2.011987 9 1 0 -2.726690 -2.920600 -1.000921 10 1 0 -5.086430 -2.922761 -0.881940 11 1 0 -4.523639 -2.350055 0.683273 12 1 0 -5.710612 -0.638266 -1.607251 13 6 0 -6.378188 1.412646 -0.110374 14 1 0 -6.693437 1.381364 -1.155315 15 1 0 -7.244636 1.640337 0.519871 16 1 0 -5.696199 2.260658 0.005054 17 6 0 -5.268141 0.116769 1.762876 18 1 0 -4.463157 0.842690 1.919893 19 1 0 -6.088008 0.422965 2.421652 20 1 0 -4.893732 -0.853712 2.088049 21 6 0 -1.710251 -1.539852 1.065310 22 1 0 -1.039095 -2.376060 0.836129 23 1 0 -1.140330 -0.804800 1.634009 24 1 0 -2.485330 -1.940796 1.730332 25 6 0 -1.196124 1.333554 -0.090387 26 1 0 -1.803416 2.239542 0.036456 27 1 0 -0.830073 1.068878 0.904811 28 6 0 0.009445 1.674736 -0.991037 29 1 0 0.648869 0.791781 -1.068955 30 1 0 -0.355760 1.878898 -2.005506 31 6 0 1.892693 2.786083 0.253102 32 1 0 2.370970 3.720663 0.547061 33 6 0 0.785239 2.873239 -0.499760 34 6 0 0.229666 4.210601 -0.906693 35 1 0 -0.814913 4.328374 -0.593398 36 1 0 0.800331 5.035080 -0.474789 37 1 0 0.243341 4.321387 -1.997784 38 6 0 2.588336 1.548088 0.730721 39 1 0 2.006721 0.648073 0.509190 40 7 0 -8.081554 -1.899827 0.255253 41 1 0 -8.266682 -2.542101 -0.515485 42 1 0 -8.008376 -2.432449 1.122043 43 1 0 -8.854986 -1.238798 0.331841 44 1 0 -7.156285 -1.365120 0.072199 45 1 0 2.679851 1.597964 1.823588 46 6 0 3.992180 1.400555 0.111838 47 1 0 3.892952 1.364157 -0.977332 48 1 0 4.573637 2.302692 0.344185 49 6 0 4.747614 0.188156 0.595477 50 6 0 5.167180 0.212007 2.037624 51 1 0 4.302258 0.142144 2.707055 52 1 0 5.853684 -0.592749 2.299932 53 1 0 5.666773 1.159196 2.266221 54 6 0 5.006370 -0.815592 -0.258712 55 1 0 4.685233 -0.706049 -1.292260 56 6 0 5.714694 -2.085348 0.043773 57 1 0 5.165530 -2.947680 -0.337041 58 1 0 5.905552 -2.233374 1.104000 59 17 0 7.330810 -2.159757 -0.779104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3638491 0.0666830 0.0597617 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.9982089854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000000 -0.000024 -0.000011 Rot= 1.000000 0.000012 -0.000006 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96013932 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10189320D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000431 -0.000102784 -0.000136340 2 6 0.000005124 -0.000150045 -0.000009721 3 6 0.000013136 0.000241880 0.000114604 4 6 -0.000127888 -0.000230479 0.000013103 5 6 -0.000278198 0.000187708 -0.000483080 6 6 0.000000320 -0.000180235 -0.000056187 7 1 -0.000034039 0.000023636 -0.000035098 8 1 -0.000044299 -0.000041992 0.000016504 9 1 0.000038132 -0.000015184 -0.000080283 10 1 0.000026143 0.000032002 -0.000102833 11 1 0.000056303 0.000047984 0.000368743 12 1 0.000077984 -0.000052434 0.000208989 13 6 0.000076101 -0.000414574 -0.000206001 14 1 0.000030245 0.000002927 -0.000040115 15 1 -0.000376698 0.000017140 0.000251156 16 1 0.000327828 0.000507831 0.000013221 17 6 0.000002275 0.000150908 0.000167502 18 1 -0.000096018 -0.000097342 -0.000073298 19 1 0.000021296 -0.000090513 0.000035290 20 1 0.000051846 0.000055862 0.000017595 21 6 0.000147488 -0.000018249 0.000506988 22 1 -0.000212399 0.000224913 0.000108794 23 1 -0.000265042 -0.000357880 -0.000198359 24 1 0.000362864 0.000190242 -0.000370628 25 6 0.000148250 0.000166623 0.000160412 26 1 0.000010563 -0.000002012 -0.000060044 27 1 -0.000069175 0.000003113 -0.000116993 28 6 -0.000174696 0.000093126 0.000034991 29 1 0.000048664 -0.000080685 0.000041386 30 1 -0.000002445 0.000023228 -0.000035163 31 6 -0.000564728 -0.000016978 -0.000366582 32 1 0.000026886 0.000039699 -0.000012427 33 6 0.000542287 0.000061315 0.000311981 34 6 -0.000327043 0.000012587 -0.000297928 35 1 0.000162743 -0.000071103 -0.000025373 36 1 0.000030376 -0.000011680 -0.000095458 37 1 0.000057820 0.000136340 0.000334426 38 6 0.000143940 -0.000075876 0.000505259 39 1 0.000019041 0.000086837 0.000081357 40 7 -0.000122136 0.000186172 -0.000062560 41 1 0.000094573 0.000056357 -0.000039724 42 1 0.000019379 0.000007461 0.000086992 43 1 0.000136181 -0.000184023 0.000019127 44 1 -0.000087481 -0.000140961 -0.000033760 45 1 -0.000052478 -0.000134730 -0.000401147 46 6 0.000067485 -0.000075405 -0.000200171 47 1 0.000014656 0.000033702 0.000106832 48 1 0.000001493 0.000038896 0.000003900 49 6 -0.000037923 -0.000054717 -0.000126936 50 6 -0.000163936 -0.000049827 0.000363571 51 1 0.000235812 0.000083706 -0.000181531 52 1 0.000018049 0.000011850 -0.000019110 53 1 -0.000029167 0.000030413 0.000061066 54 6 -0.000005821 0.000085879 0.000126632 55 1 -0.000039541 -0.000022550 -0.000212327 56 6 -0.000263962 -0.000326767 -0.000206986 57 1 -0.000020597 0.000134706 0.000113495 58 1 0.000037200 -0.000027422 0.000231715 59 17 0.000342798 0.000051402 -0.000119467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564728 RMS 0.000175935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14183 NET REACTION COORDINATE UP TO THIS POINT = 24.49093 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.686682 0.149237 0.321131 2 6 0 -2.054361 0.257425 -0.674763 3 6 0 -2.294982 -0.975572 -0.200419 4 6 0 -3.181809 -1.922450 -0.972937 5 6 0 -4.603855 -2.078042 -0.375043 6 6 0 -5.424780 -0.835689 -0.571738 7 1 0 -2.508916 0.513804 -1.633485 8 1 0 -3.273655 -1.589613 -2.011676 9 1 0 -2.724886 -2.918760 -1.001625 10 1 0 -5.085016 -2.922826 -0.885582 11 1 0 -4.524727 -2.349473 0.682183 12 1 0 -5.712576 -0.638869 -1.607233 13 6 0 -6.382089 1.411141 -0.109699 14 1 0 -6.707712 1.375310 -1.151305 15 1 0 -7.242625 1.643415 0.529168 16 1 0 -5.696034 2.259310 -0.006209 17 6 0 -5.271093 0.115548 1.762839 18 1 0 -4.479907 0.854899 1.923652 19 1 0 -6.096676 0.402179 2.423357 20 1 0 -4.878811 -0.849309 2.082791 21 6 0 -1.711784 -1.536290 1.067171 22 1 0 -1.036342 -2.368417 0.838399 23 1 0 -1.148217 -0.800537 1.639480 24 1 0 -2.486756 -1.942634 1.727118 25 6 0 -1.197310 1.337513 -0.090191 26 1 0 -1.804423 2.244046 0.033114 27 1 0 -0.833336 1.074065 0.905765 28 6 0 0.009557 1.676083 -0.989997 29 1 0 0.648287 0.792088 -1.065047 30 1 0 -0.353939 1.879056 -2.005314 31 6 0 1.894643 2.786603 0.251012 32 1 0 2.374214 3.721149 0.543222 33 6 0 0.787001 2.874540 -0.500293 34 6 0 0.230625 4.212179 -0.905960 35 1 0 -0.810661 4.332388 -0.583613 36 1 0 0.806686 5.036215 -0.480476 37 1 0 0.236223 4.322637 -1.996377 38 6 0 2.590668 1.548460 0.729615 39 1 0 2.008391 0.648777 0.509366 40 7 0 -8.079980 -1.904222 0.255239 41 1 0 -8.268851 -2.537600 -0.521668 42 1 0 -8.000828 -2.446505 1.115603 43 1 0 -8.853516 -1.245118 0.344473 44 1 0 -7.156047 -1.367744 0.071696 45 1 0 2.682384 1.597767 1.821612 46 6 0 3.993878 1.399396 0.109964 47 1 0 3.894543 1.362684 -0.978926 48 1 0 4.575835 2.301499 0.341604 49 6 0 4.748495 0.186818 0.594915 50 6 0 5.167454 0.212174 2.037983 51 1 0 4.302399 0.143985 2.706268 52 1 0 5.853386 -0.592754 2.301427 53 1 0 5.667159 1.159432 2.266399 54 6 0 5.006664 -0.817912 -0.258317 55 1 0 4.685507 -0.709326 -1.292412 56 6 0 5.714987 -2.087804 0.044694 57 1 0 5.165831 -2.950029 -0.335341 58 1 0 5.906757 -2.235026 1.105369 59 17 0 7.332148 -2.160547 -0.778833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636551 0.0666572 0.0597352 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.7479441643 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000047 0.000001 0.000012 Rot= 1.000000 -0.000003 0.000001 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96014652 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10114858D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128534 0.000268297 0.000144101 2 6 -0.000011025 0.000183094 -0.000076265 3 6 -0.000010059 -0.000198536 -0.000063736 4 6 0.000051937 0.000175627 0.000076059 5 6 0.000141493 -0.000076353 0.000207169 6 6 -0.000013544 0.000006008 -0.000085957 7 1 0.000003279 -0.000015054 0.000020778 8 1 -0.000000308 0.000051035 -0.000074627 9 1 -0.000037843 0.000066088 0.000085227 10 1 -0.000052379 0.000033684 0.000036114 11 1 -0.000032902 -0.000073266 -0.000114027 12 1 -0.000023352 0.000029826 -0.000123113 13 6 0.000061600 0.000096543 0.000274952 14 1 -0.000015902 0.000043749 -0.000060510 15 1 0.000332139 -0.000091612 -0.000302306 16 1 -0.000286717 -0.000254387 0.000040215 17 6 -0.000034076 -0.000170424 -0.000057843 18 1 0.000062325 0.000160748 0.000058277 19 1 0.000002760 0.000050958 -0.000029013 20 1 0.000075102 -0.000079102 0.000059738 21 6 -0.000104503 0.000025092 -0.000200827 22 1 0.000043195 -0.000018149 -0.000003915 23 1 0.000070535 0.000110155 0.000075434 24 1 -0.000107670 -0.000074550 0.000152178 25 6 -0.000093176 -0.000031056 -0.000166495 26 1 -0.000023868 -0.000030362 0.000023501 27 1 0.000022434 0.000024857 0.000064990 28 6 0.000078966 0.000012735 0.000096832 29 1 -0.000048102 0.000051588 -0.000023043 30 1 -0.000024759 -0.000026740 -0.000024337 31 6 0.000325257 -0.000068505 0.000183576 32 1 0.000029453 0.000006805 0.000022928 33 6 -0.000255845 -0.000102233 -0.000137318 34 6 0.000000900 0.000029702 0.000181293 35 1 0.000017135 -0.000020893 -0.000052638 36 1 0.000003172 0.000002191 0.000048826 37 1 -0.000007674 -0.000008492 -0.000156764 38 6 -0.000185652 0.000011004 -0.000159698 39 1 -0.000048655 -0.000030051 -0.000029164 40 7 -0.000053228 0.000041612 0.000089777 41 1 -0.000047249 -0.000097833 -0.000107393 42 1 0.000039835 0.000004257 -0.000014463 43 1 0.000092661 -0.000064341 -0.000036617 44 1 -0.000045550 0.000011943 0.000064167 45 1 0.000017633 0.000075651 0.000117420 46 6 0.000150059 0.000015575 0.000059189 47 1 -0.000017743 -0.000035730 -0.000044001 48 1 0.000023899 -0.000025131 -0.000000539 49 6 0.000030183 0.000084961 0.000132043 50 6 0.000092807 -0.000023540 -0.000229222 51 1 -0.000107208 -0.000029061 0.000082999 52 1 -0.000013282 0.000028006 -0.000009305 53 1 -0.000006124 -0.000016124 -0.000047470 54 6 -0.000009650 -0.000016160 -0.000072662 55 1 0.000029360 -0.000009165 0.000073025 56 6 0.000142304 0.000096333 0.000105511 57 1 -0.000011605 -0.000072459 -0.000023756 58 1 -0.000026309 -0.000003345 -0.000094944 59 17 -0.000055929 -0.000035470 0.000045648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332139 RMS 0.000099656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13627 NET REACTION COORDINATE UP TO THIS POINT = 24.62721 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.689348 0.149959 0.322551 2 6 0 -2.055347 0.259239 -0.676805 3 6 0 -2.296247 -0.973645 -0.201734 4 6 0 -3.183055 -1.919751 -0.973145 5 6 0 -4.604034 -2.076762 -0.373226 6 6 0 -5.426321 -0.835044 -0.570326 7 1 0 -2.509478 0.515191 -1.635725 8 1 0 -3.275936 -1.587140 -2.012212 9 1 0 -2.725995 -2.915845 -1.000575 10 1 0 -5.085821 -2.921662 -0.882713 11 1 0 -4.524240 -2.349355 0.683206 12 1 0 -5.714370 -0.638968 -1.606281 13 6 0 -6.385131 1.410185 -0.109756 14 1 0 -6.713431 1.372625 -1.150502 15 1 0 -7.242785 1.645519 0.529615 16 1 0 -5.698757 2.257055 -0.008785 17 6 0 -5.274035 0.117119 1.764420 18 1 0 -4.498930 0.873596 1.931927 19 1 0 -6.107334 0.385279 2.424084 20 1 0 -4.863254 -0.841876 2.081060 21 6 0 -1.713362 -1.533510 1.066385 22 1 0 -1.020682 -2.351620 0.837006 23 1 0 -1.167061 -0.791854 1.648843 24 1 0 -2.485580 -1.959225 1.718264 25 6 0 -1.197756 1.338204 -0.092151 26 1 0 -1.804214 2.245051 0.031942 27 1 0 -0.833799 1.074573 0.904087 28 6 0 0.010105 1.676062 -0.990758 29 1 0 0.647941 0.791766 -1.066497 30 1 0 -0.352916 1.879371 -2.006371 31 6 0 1.895800 2.785413 0.251445 32 1 0 2.375098 3.719801 0.544727 33 6 0 0.787491 2.873414 -0.499812 34 6 0 0.231806 4.211450 -0.905373 35 1 0 -0.813758 4.326738 -0.596283 36 1 0 0.799651 5.035297 -0.468908 37 1 0 0.250296 4.326517 -1.995564 38 6 0 2.591194 1.547135 0.728718 39 1 0 2.009214 0.647467 0.507209 40 7 0 -8.081193 -1.909307 0.254644 41 1 0 -8.269648 -2.541987 -0.523488 42 1 0 -8.000588 -2.453004 1.114042 43 1 0 -8.854963 -1.251068 0.345251 44 1 0 -7.158381 -1.370992 0.072517 45 1 0 2.682610 1.596667 1.821239 46 6 0 3.995708 1.399168 0.110078 47 1 0 3.896851 1.362218 -0.978973 48 1 0 4.577431 2.301223 0.342217 49 6 0 4.750217 0.186805 0.594900 50 6 0 5.168494 0.211251 2.037304 51 1 0 4.303256 0.140742 2.705959 52 1 0 5.855700 -0.592825 2.299868 53 1 0 5.666844 1.159005 2.266428 54 6 0 5.008989 -0.817931 -0.258309 55 1 0 4.689033 -0.709685 -1.292477 56 6 0 5.717538 -2.087627 0.045424 57 1 0 5.168197 -2.950440 -0.333831 58 1 0 5.909290 -2.234547 1.105822 59 17 0 7.333892 -2.160989 -0.778558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3637352 0.0666160 0.0597046 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.6011846418 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000078 -0.000025 0.000003 Rot= 1.000000 -0.000007 0.000005 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96014590 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10221007D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280520 -0.000371971 -0.000138472 2 6 -0.000001574 -0.000210726 0.000109331 3 6 -0.000000932 0.000391926 0.000138795 4 6 -0.000155039 -0.000270906 -0.000115070 5 6 -0.000114036 0.000174882 -0.000244713 6 6 -0.000067509 0.000013629 0.000158139 7 1 -0.000024627 0.000012293 -0.000017612 8 1 -0.000003456 -0.000088378 0.000143684 9 1 0.000048937 -0.000068071 -0.000117759 10 1 0.000007207 -0.000059948 -0.000120157 11 1 0.000036827 0.000062224 0.000177847 12 1 0.000032005 -0.000011329 0.000131569 13 6 0.000070352 -0.000020552 -0.000094621 14 1 0.000073166 0.000024601 -0.000037864 15 1 -0.000389537 -0.000039654 0.000214086 16 1 0.000162790 0.000315599 -0.000065532 17 6 0.000105940 0.000254661 0.000343736 18 1 -0.000394461 -0.000496041 -0.000191615 19 1 0.000266666 -0.000147580 -0.000069367 20 1 -0.000144393 0.000423630 -0.000108228 21 6 0.000134316 0.000025474 0.000249130 22 1 -0.000112728 0.000070398 0.000014619 23 1 -0.000098899 -0.000140202 -0.000132558 24 1 0.000110912 0.000115612 -0.000195887 25 6 0.000103302 0.000103807 0.000226238 26 1 0.000003571 0.000023421 -0.000059845 27 1 -0.000081198 -0.000007802 -0.000107051 28 6 -0.000162810 -0.000026324 -0.000169736 29 1 0.000044355 -0.000086140 0.000050180 30 1 0.000039810 0.000050156 0.000052441 31 6 -0.000392543 0.000037737 -0.000256636 32 1 -0.000013470 -0.000013323 -0.000007374 33 6 0.000322259 0.000255015 0.000177253 34 6 0.000034497 -0.000081228 -0.000162784 35 1 -0.000109055 -0.000014403 0.000073353 36 1 0.000072024 0.000049717 0.000006244 37 1 0.000023683 0.000026100 0.000061364 38 6 0.000343240 -0.000023715 0.000216611 39 1 0.000030192 0.000025362 0.000030782 40 7 0.000122138 -0.000254547 -0.000066485 41 1 0.000055646 0.000174882 0.000136132 42 1 -0.000030363 0.000035314 -0.000031592 43 1 -0.000138018 0.000009341 0.000007052 44 1 0.000048652 -0.000033043 -0.000067120 45 1 -0.000026896 -0.000096912 -0.000173081 46 6 -0.000196110 -0.000065051 -0.000069868 47 1 0.000000751 0.000029386 0.000026848 48 1 -0.000039865 0.000024872 0.000017942 49 6 -0.000035065 -0.000189677 -0.000262048 50 6 -0.000020789 -0.000007445 0.000337207 51 1 0.000146386 0.000034565 -0.000111920 52 1 0.000003839 0.000020665 0.000025778 53 1 -0.000015789 0.000007555 0.000036934 54 6 0.000073653 -0.000001680 0.000160633 55 1 -0.000062274 0.000034737 -0.000117367 56 6 -0.000130997 -0.000065624 -0.000134033 57 1 0.000042443 0.000088678 0.000016018 58 1 0.000028355 0.000007200 0.000114639 59 17 0.000094000 -0.000031167 -0.000008194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496041 RMS 0.000146527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14273 NET REACTION COORDINATE UP TO THIS POINT = 24.76994 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.690969 0.148566 0.321188 2 6 0 -2.056339 0.262673 -0.674774 3 6 0 -2.296704 -0.970487 -0.200946 4 6 0 -3.181838 -1.918597 -0.974185 5 6 0 -4.603297 -2.076433 -0.375997 6 6 0 -5.426718 -0.835352 -0.572058 7 1 0 -2.511263 0.519432 -1.633247 8 1 0 -3.273835 -1.585386 -2.012568 9 1 0 -2.723265 -2.914099 -1.003141 10 1 0 -5.083373 -2.921867 -0.886592 11 1 0 -4.523805 -2.348365 0.680970 12 1 0 -5.715584 -0.638444 -1.607360 13 6 0 -6.390778 1.408804 -0.108783 14 1 0 -6.712608 1.374333 -1.151614 15 1 0 -7.254709 1.635245 0.527476 16 1 0 -5.709132 2.259454 -0.000723 17 6 0 -5.276035 0.115421 1.762875 18 1 0 -4.498154 0.867443 1.927456 19 1 0 -6.106734 0.385454 2.424107 20 1 0 -4.867748 -0.843694 2.079196 21 6 0 -1.712344 -1.532018 1.065677 22 1 0 -1.012113 -2.342648 0.833453 23 1 0 -1.174588 -0.788849 1.653805 24 1 0 -2.483358 -1.968252 1.711525 25 6 0 -1.197747 1.341506 -0.090423 26 1 0 -1.803166 2.249121 0.033347 27 1 0 -0.833336 1.077147 0.905163 28 6 0 0.009522 1.678471 -0.990696 29 1 0 0.646701 0.793477 -1.066791 30 1 0 -0.354046 1.883174 -2.005617 31 6 0 1.896198 2.786295 0.251317 32 1 0 2.375799 3.720245 0.545145 33 6 0 0.788378 2.875611 -0.499769 34 6 0 0.234528 4.213931 -0.906554 35 1 0 -0.814946 4.326052 -0.608934 36 1 0 0.795753 5.037395 -0.460915 37 1 0 0.265687 4.332605 -1.995824 38 6 0 2.592057 1.547251 0.728053 39 1 0 2.009604 0.647969 0.506273 40 7 0 -8.076290 -1.914097 0.258258 41 1 0 -8.262283 -2.552123 -0.515431 42 1 0 -7.997955 -2.452077 1.121083 43 1 0 -8.852502 -1.257002 0.342298 44 1 0 -7.153846 -1.374980 0.073435 45 1 0 2.683322 1.595227 1.820284 46 6 0 3.995313 1.398180 0.108974 47 1 0 3.896341 1.360948 -0.980107 48 1 0 4.576908 2.300457 0.340761 49 6 0 4.750307 0.185905 0.594498 50 6 0 5.170456 0.212348 2.037611 51 1 0 4.305740 0.142978 2.706442 52 1 0 5.857471 -0.591530 2.301263 53 1 0 5.669178 1.160266 2.265205 54 6 0 5.008445 -0.819089 -0.258180 55 1 0 4.686779 -0.710882 -1.292177 56 6 0 5.716296 -2.088676 0.045751 57 1 0 5.166882 -2.951190 -0.333449 58 1 0 5.908117 -2.234997 1.106535 59 17 0 7.332934 -2.163548 -0.777704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3634270 0.0666190 0.0596976 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.4946626305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000071 0.000017 -0.000033 Rot= 1.000000 -0.000013 0.000001 -0.000019 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96014780 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99958881D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273189 0.000389578 0.000084823 2 6 -0.000056574 0.000164792 -0.000154895 3 6 -0.000054349 -0.000372937 -0.000107248 4 6 0.000126109 0.000323738 0.000239187 5 6 0.000005300 -0.000031392 0.000053507 6 6 -0.000018988 -0.000026324 -0.000186121 7 1 0.000018201 -0.000004263 0.000035949 8 1 -0.000049946 0.000066503 -0.000202170 9 1 -0.000007716 0.000042491 0.000093722 10 1 -0.000053474 0.000056132 0.000027886 11 1 -0.000010333 -0.000052139 -0.000043638 12 1 0.000037475 -0.000039349 -0.000061150 13 6 0.000064873 -0.000260039 0.000216269 14 1 -0.000035054 0.000001130 -0.000046449 15 1 0.000314217 -0.000065635 -0.000238877 16 1 -0.000153074 -0.000076058 0.000073998 17 6 -0.000137433 -0.000174582 -0.000034784 18 1 0.000212997 0.000291922 0.000115084 19 1 -0.000022063 0.000084461 -0.000028765 20 1 0.000102505 -0.000207282 0.000068383 21 6 -0.000008625 0.000085484 0.000081238 22 1 -0.000032238 -0.000006468 0.000037263 23 1 -0.000036268 -0.000087191 -0.000029942 24 1 0.000080785 0.000058783 0.000010589 25 6 -0.000023044 0.000033348 -0.000144690 26 1 -0.000017149 -0.000042773 0.000023624 27 1 0.000009377 0.000024985 0.000040028 28 6 0.000049951 0.000083820 0.000147099 29 1 -0.000024730 0.000055851 -0.000010587 30 1 -0.000035889 -0.000035150 -0.000050589 31 6 0.000182684 -0.000162604 0.000131049 32 1 0.000051736 0.000048879 0.000014594 33 6 -0.000112350 -0.000153458 -0.000040631 34 6 -0.000107539 -0.000063061 0.000047489 35 1 0.000061228 -0.000026513 0.000014265 36 1 0.000094901 0.000052351 -0.000003287 37 1 -0.000052193 0.000050332 -0.000105395 38 6 -0.000322527 -0.000047488 -0.000018575 39 1 -0.000050276 0.000013581 0.000007714 40 7 -0.000346258 0.000312065 -0.000084042 41 1 0.000023030 -0.000107410 -0.000225815 42 1 0.000138788 -0.000032305 0.000219025 43 1 0.000297029 -0.000197598 -0.000015537 44 1 -0.000130084 -0.000046944 0.000088082 45 1 0.000020953 0.000030515 0.000043121 46 6 0.000227081 0.000024433 -0.000017784 47 1 0.000004005 -0.000003985 0.000066902 48 1 0.000049565 -0.000016416 -0.000039648 49 6 0.000081881 0.000264174 0.000379960 50 6 -0.000122473 -0.000042347 -0.000338981 51 1 -0.000034896 0.000028465 0.000041885 52 1 0.000015944 -0.000006003 -0.000061984 53 1 -0.000026794 0.000008052 -0.000034443 54 6 -0.000101143 0.000011176 -0.000185990 55 1 0.000047682 -0.000050452 0.000073099 56 6 0.000124185 -0.000133233 0.000133329 57 1 -0.000040066 -0.000029025 0.000020311 58 1 -0.000045213 -0.000003885 -0.000085408 59 17 0.000099468 -0.000002732 -0.000032047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389578 RMS 0.000124994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13303 NET REACTION COORDINATE UP TO THIS POINT = 24.90297 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.695195 0.148347 0.322662 2 6 0 -2.055972 0.264836 -0.675935 3 6 0 -2.296450 -0.968496 -0.201822 4 6 0 -3.182520 -1.914582 -0.974086 5 6 0 -4.603517 -2.074595 -0.374654 6 6 0 -5.428326 -0.834705 -0.571104 7 1 0 -2.511107 0.522093 -1.633994 8 1 0 -3.276301 -1.581008 -2.012897 9 1 0 -2.723688 -2.909932 -1.003477 10 1 0 -5.083106 -2.920536 -0.884625 11 1 0 -4.522926 -2.346636 0.681982 12 1 0 -5.716030 -0.638716 -1.606926 13 6 0 -6.395710 1.406308 -0.107952 14 1 0 -6.707396 1.375751 -1.153952 15 1 0 -7.266418 1.626144 0.520277 16 1 0 -5.720019 2.259905 0.013130 17 6 0 -5.279614 0.115629 1.764529 18 1 0 -4.489233 0.856852 1.925512 19 1 0 -6.105922 0.403318 2.423756 20 1 0 -4.886571 -0.848744 2.086057 21 6 0 -1.712363 -1.529168 1.065594 22 1 0 -1.020998 -2.348034 0.835190 23 1 0 -1.164927 -0.788701 1.647758 24 1 0 -2.484354 -1.954210 1.717492 25 6 0 -1.196594 1.342798 -0.091462 26 1 0 -1.801535 2.250429 0.034131 27 1 0 -0.831537 1.077791 0.903870 28 6 0 0.010334 1.679550 -0.991729 29 1 0 0.646767 0.794297 -1.069333 30 1 0 -0.353901 1.884971 -2.006475 31 6 0 1.897247 2.784631 0.252078 32 1 0 2.377669 3.718247 0.546289 33 6 0 0.790170 2.875008 -0.500237 34 6 0 0.238034 4.214007 -0.907566 35 1 0 -0.811438 4.327203 -0.610837 36 1 0 0.800017 5.037015 -0.461555 37 1 0 0.270198 4.333337 -1.996880 38 6 0 2.591528 1.545132 0.728136 39 1 0 2.009157 0.646281 0.504768 40 7 0 -8.078254 -1.919683 0.257117 41 1 0 -8.256318 -2.566283 -0.512129 42 1 0 -8.002880 -2.447886 1.127126 43 1 0 -8.855226 -1.263274 0.329335 44 1 0 -7.156900 -1.379671 0.073889 45 1 0 2.682636 1.592053 1.820578 46 6 0 3.996064 1.397823 0.109292 47 1 0 3.897009 1.361259 -0.979620 48 1 0 4.577288 2.300268 0.341166 49 6 0 4.751096 0.185944 0.594312 50 6 0 5.169886 0.211356 2.036365 51 1 0 4.305328 0.143470 2.705737 52 1 0 5.856167 -0.593515 2.299194 53 1 0 5.669932 1.158661 2.264097 54 6 0 5.009644 -0.819414 -0.258350 55 1 0 4.689402 -0.711969 -1.292549 56 6 0 5.717879 -2.089309 0.046080 57 1 0 5.168178 -2.951849 -0.332935 58 1 0 5.909242 -2.235816 1.106672 59 17 0 7.335124 -2.163368 -0.777417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3635052 0.0665785 0.0596680 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.3448115063 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000071 -0.000050 -0.000004 Rot= 1.000000 0.000010 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015123 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99302400D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282138 -0.000347933 -0.000056077 2 6 0.000040170 -0.000089822 0.000143334 3 6 0.000102270 0.000444262 0.000168774 4 6 -0.000218478 -0.000309129 -0.000260424 5 6 0.000107429 0.000086082 -0.000050499 6 6 -0.000073080 -0.000009819 0.000134316 7 1 -0.000025129 -0.000011987 -0.000042350 8 1 0.000039997 -0.000054989 0.000224633 9 1 -0.000020306 -0.000025124 -0.000055956 10 1 -0.000000245 -0.000026685 -0.000069187 11 1 0.000008982 -0.000005838 0.000110455 12 1 -0.000020440 0.000053807 0.000012217 13 6 0.000004958 0.000354504 0.000077067 14 1 0.000037104 0.000044544 -0.000040154 15 1 -0.000106718 -0.000046145 0.000041910 16 1 -0.000073443 -0.000046823 -0.000126680 17 6 0.000098277 0.000164490 0.000048658 18 1 -0.000191836 -0.000212291 -0.000075721 19 1 0.000026060 -0.000077690 0.000044703 20 1 -0.000007333 0.000110052 -0.000024649 21 6 0.000036419 -0.000107960 -0.000104451 22 1 -0.000072978 0.000059975 0.000001874 23 1 0.000017313 0.000055167 -0.000027204 24 1 -0.000064512 0.000021435 0.000000057 25 6 0.000018304 -0.000008732 0.000105122 26 1 -0.000021235 0.000009723 -0.000056548 27 1 -0.000048112 0.000000812 -0.000038517 28 6 -0.000088828 -0.000068950 -0.000177886 29 1 -0.000000474 -0.000058537 0.000030770 30 1 0.000040661 0.000006997 0.000049532 31 6 -0.000101513 0.000114679 -0.000052921 32 1 -0.000018968 -0.000059197 -0.000008151 33 6 0.000069031 0.000264587 0.000020872 34 6 0.000092585 0.000080376 0.000038175 35 1 -0.000014791 -0.000009341 0.000045819 36 1 0.000009738 -0.000039870 -0.000015053 37 1 -0.000047848 -0.000037704 -0.000024389 38 6 0.000284400 0.000020824 0.000047284 39 1 0.000006122 -0.000035398 -0.000007615 40 7 0.000314243 -0.000526065 0.000159278 41 1 0.000015994 0.000200906 0.000283584 42 1 -0.000071583 0.000177520 -0.000414006 43 1 -0.000326713 0.000064046 -0.000001924 44 1 0.000083716 0.000047123 -0.000068689 45 1 -0.000019697 -0.000006839 -0.000054955 46 6 -0.000204503 -0.000019025 0.000002290 47 1 -0.000000667 -0.000030312 -0.000060212 48 1 -0.000033881 0.000016626 0.000060359 49 6 -0.000073565 -0.000272298 -0.000375269 50 6 0.000241474 0.000040865 0.000336000 51 1 0.000007012 -0.000028426 -0.000039052 52 1 -0.000039950 0.000062543 0.000059409 53 1 -0.000012654 -0.000038116 0.000012585 54 6 0.000104211 -0.000039938 0.000174067 55 1 -0.000059647 0.000051737 -0.000091911 56 6 -0.000012784 0.000119374 -0.000122117 57 1 0.000065333 0.000012356 -0.000037947 58 1 0.000041742 0.000004066 0.000061554 59 17 -0.000123771 -0.000038495 0.000085818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526065 RMS 0.000128017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13823 NET REACTION COORDINATE UP TO THIS POINT = 25.04120 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.696037 0.147489 0.322504 2 6 0 -2.055606 0.265286 -0.676539 3 6 0 -2.296720 -0.967431 -0.201852 4 6 0 -3.183119 -1.915189 -0.974609 5 6 0 -4.603044 -2.074913 -0.374189 6 6 0 -5.428832 -0.835419 -0.570959 7 1 0 -2.509896 0.521597 -1.635436 8 1 0 -3.276955 -1.580075 -2.012163 9 1 0 -2.724213 -2.910366 -1.005300 10 1 0 -5.082471 -2.921466 -0.883481 11 1 0 -4.521705 -2.345870 0.683045 12 1 0 -5.716906 -0.638881 -1.606628 13 6 0 -6.398660 1.406354 -0.107324 14 1 0 -6.711348 1.375368 -1.153078 15 1 0 -7.269184 1.624847 0.522524 16 1 0 -5.722951 2.259816 0.011301 17 6 0 -5.280434 0.114822 1.764392 18 1 0 -4.479146 0.844550 1.921785 19 1 0 -6.102589 0.415333 2.423677 20 1 0 -4.900457 -0.854046 2.088988 21 6 0 -1.713742 -1.528547 1.065309 22 1 0 -1.045052 -2.366443 0.836766 23 1 0 -1.142213 -0.794171 1.632790 24 1 0 -2.489605 -1.926454 1.730607 25 6 0 -1.197023 1.344002 -0.092410 26 1 0 -1.802455 2.251718 0.030591 27 1 0 -0.833322 1.080623 0.903768 28 6 0 0.010882 1.680114 -0.991959 29 1 0 0.647265 0.794569 -1.067825 30 1 0 -0.352076 1.884583 -2.007152 31 6 0 1.898145 2.785844 0.250983 32 1 0 2.379050 3.719003 0.544962 33 6 0 0.790640 2.876634 -0.500563 34 6 0 0.238149 4.215918 -0.905868 35 1 0 -0.805183 4.336699 -0.590788 36 1 0 0.812183 5.038128 -0.474587 37 1 0 0.251161 4.328312 -1.996218 38 6 0 2.592554 1.545973 0.727473 39 1 0 2.009889 0.647009 0.504565 40 7 0 -8.076514 -1.921588 0.256687 41 1 0 -8.255606 -2.565463 -0.513713 42 1 0 -7.999837 -2.453522 1.122734 43 1 0 -8.856890 -1.267746 0.332616 44 1 0 -7.155686 -1.379111 0.073094 45 1 0 2.683004 1.593180 1.819823 46 6 0 3.996324 1.397254 0.109313 47 1 0 3.898291 1.360272 -0.979863 48 1 0 4.577322 2.299687 0.342133 49 6 0 4.751629 0.185042 0.594639 50 6 0 5.172484 0.212161 2.037734 51 1 0 4.307266 0.147260 2.706557 52 1 0 5.856092 -0.594040 2.302808 53 1 0 5.675013 1.158409 2.263679 54 6 0 5.009837 -0.819932 -0.258066 55 1 0 4.687690 -0.711870 -1.292015 56 6 0 5.718004 -2.089528 0.045675 57 1 0 5.168764 -2.951994 -0.334045 58 1 0 5.909539 -2.236147 1.106499 59 17 0 7.334594 -2.164285 -0.777177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632882 0.0665707 0.0596560 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.1856352119 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000015 0.000008 0.000015 Rot= 1.000000 0.000010 -0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96014968 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10101980D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267385 0.000466130 0.000139161 2 6 -0.000018804 0.000059410 -0.000136182 3 6 -0.000184799 -0.000516681 -0.000258417 4 6 0.000264586 0.000460401 0.000381780 5 6 -0.000180808 -0.000007909 0.000092138 6 6 -0.000011507 -0.000037663 -0.000094714 7 1 0.000005593 -0.000000342 0.000054187 8 1 -0.000073289 -0.000002149 -0.000252765 9 1 0.000060362 0.000019249 0.000022311 10 1 -0.000053453 0.000005321 0.000006470 11 1 -0.000014148 0.000011467 -0.000141601 12 1 0.000029533 -0.000057308 0.000002788 13 6 0.000084958 -0.000496934 0.000151936 14 1 -0.000026043 -0.000007600 -0.000005053 15 1 0.000247809 -0.000049827 -0.000182854 16 1 0.000009523 0.000129849 0.000075776 17 6 -0.000115275 -0.000164697 0.000219081 18 1 -0.000107245 0.000002909 -0.000003291 19 1 0.000268852 -0.000090598 -0.000191088 20 1 -0.000016714 0.000206559 -0.000043282 21 6 0.000038313 0.000208353 0.000392098 22 1 -0.000064070 0.000080277 0.000072007 23 1 -0.000160236 -0.000264902 -0.000093545 24 1 0.000232514 0.000079646 -0.000175543 25 6 0.000036954 0.000133324 -0.000071020 26 1 -0.000010468 -0.000039953 0.000009407 27 1 -0.000038264 0.000015935 0.000011530 28 6 0.000014617 0.000152294 0.000142196 29 1 0.000009421 0.000044929 0.000026747 30 1 -0.000018725 0.000021260 -0.000036048 31 6 0.000097121 -0.000217749 0.000004234 32 1 0.000050997 0.000090430 0.000018902 33 6 -0.000028199 -0.000202339 -0.000043353 34 6 -0.000091694 -0.000092644 -0.000048182 35 1 -0.000025520 -0.000047953 0.000010423 36 1 0.000075595 0.000082734 0.000041207 37 1 -0.000000496 0.000062755 -0.000046614 38 6 -0.000286245 -0.000104644 -0.000028967 39 1 -0.000019037 0.000067129 0.000012838 40 7 -0.000629745 0.000806263 -0.000447566 41 1 0.000041032 -0.000120782 -0.000280547 42 1 0.000159697 -0.000257820 0.000651827 43 1 0.000612021 -0.000418031 -0.000021107 44 1 -0.000186204 -0.000074884 0.000072089 45 1 0.000020867 0.000022798 0.000034002 46 6 0.000253817 -0.000011061 0.000005852 47 1 -0.000018332 0.000036055 0.000072646 48 1 0.000057197 -0.000039970 -0.000077181 49 6 0.000147564 0.000290996 0.000494578 50 6 -0.000306931 -0.000101711 -0.000413586 51 1 0.000050077 0.000052015 0.000022533 52 1 0.000054001 -0.000042594 -0.000070327 53 1 -0.000028122 0.000039576 -0.000034472 54 6 -0.000110381 -0.000011020 -0.000195968 55 1 0.000067909 -0.000054344 0.000122658 56 6 0.000011898 -0.000134730 0.000157370 57 1 -0.000043022 0.000000839 0.000058411 58 1 -0.000064656 0.000000176 -0.000101611 59 17 0.000196985 0.000019760 -0.000084300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806263 RMS 0.000184852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14106 NET REACTION COORDINATE UP TO THIS POINT = 25.18226 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.698575 0.146948 0.323856 2 6 0 -2.056905 0.267675 -0.677183 3 6 0 -2.297868 -0.965109 -0.202102 4 6 0 -3.183592 -1.911982 -0.974281 5 6 0 -4.604456 -2.074251 -0.374637 6 6 0 -5.431243 -0.835641 -0.570042 7 1 0 -2.510930 0.523384 -1.636241 8 1 0 -3.278177 -1.577810 -2.012696 9 1 0 -2.723476 -2.906835 -1.005130 10 1 0 -5.082584 -2.920809 -0.885071 11 1 0 -4.523205 -2.346736 0.681826 12 1 0 -5.719678 -0.639504 -1.605608 13 6 0 -6.399089 1.405166 -0.106787 14 1 0 -6.722354 1.369591 -1.149124 15 1 0 -7.261710 1.632372 0.529754 16 1 0 -5.718253 2.256594 0.000377 17 6 0 -5.283423 0.113457 1.765450 18 1 0 -4.491811 0.852639 1.926506 19 1 0 -6.108719 0.401379 2.425298 20 1 0 -4.891997 -0.851479 2.086130 21 6 0 -1.715705 -1.524038 1.066888 22 1 0 -1.046659 -2.362398 0.840400 23 1 0 -1.145350 -0.789696 1.634544 24 1 0 -2.492117 -1.921914 1.730947 25 6 0 -1.199353 1.347445 -0.093073 26 1 0 -1.805079 2.255268 0.026868 27 1 0 -0.838277 1.085922 0.904618 28 6 0 0.010516 1.680825 -0.990748 29 1 0 0.645951 0.794353 -1.063973 30 1 0 -0.350579 1.883980 -2.006991 31 6 0 1.900752 2.784838 0.248266 32 1 0 2.383151 3.718238 0.540044 33 6 0 0.791978 2.876047 -0.501386 34 6 0 0.239144 4.215641 -0.905985 35 1 0 -0.800859 4.340524 -0.580626 36 1 0 0.819794 5.037729 -0.482489 37 1 0 0.241807 4.324999 -1.996666 38 6 0 2.594150 1.545273 0.726169 39 1 0 2.011477 0.646513 0.503320 40 7 0 -8.079461 -1.926550 0.255406 41 1 0 -8.262626 -2.562134 -0.521388 42 1 0 -7.995486 -2.467149 1.117081 43 1 0 -8.857235 -1.273622 0.343903 44 1 0 -7.160472 -1.382603 0.072409 45 1 0 2.684007 1.593550 1.818584 46 6 0 3.998795 1.396158 0.108951 47 1 0 3.900755 1.359156 -0.980004 48 1 0 4.580376 2.298350 0.340981 49 6 0 4.752977 0.184061 0.594816 50 6 0 5.171497 0.209533 2.037003 51 1 0 4.306463 0.145321 2.706039 52 1 0 5.854920 -0.597271 2.301147 53 1 0 5.674509 1.155573 2.263818 54 6 0 5.011596 -0.821175 -0.257800 55 1 0 4.691243 -0.713472 -1.291914 56 6 0 5.719931 -2.090691 0.046315 57 1 0 5.171027 -2.953390 -0.333440 58 1 0 5.911096 -2.237594 1.106824 59 17 0 7.337765 -2.163401 -0.776581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633669 0.0665247 0.0596206 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1845.0360659121 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000108 -0.000066 -0.000018 Rot= 1.000000 0.000004 -0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015498 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10061661D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005590 -0.000150713 -0.000082648 2 6 -0.000009975 0.000034934 0.000014458 3 6 0.000094203 0.000290651 0.000200136 4 6 -0.000184526 -0.000269401 -0.000196908 5 6 0.000198148 -0.000033743 -0.000017852 6 6 -0.000072144 -0.000050869 -0.000065606 7 1 -0.000005372 0.000005977 -0.000019166 8 1 0.000015775 -0.000005308 0.000144310 9 1 -0.000072807 0.000050971 0.000009345 10 1 -0.000004758 0.000012289 -0.000048020 11 1 0.000016014 -0.000031461 0.000111959 12 1 0.000005343 0.000058162 -0.000032633 13 6 0.000048941 0.000272929 0.000057319 14 1 0.000047838 0.000025191 -0.000064177 15 1 -0.000100816 -0.000040246 0.000011725 16 1 -0.000084576 -0.000057372 -0.000024740 17 6 0.000140164 0.000038298 0.000010749 18 1 0.000010565 0.000044702 0.000009418 19 1 -0.000138536 0.000031751 0.000083121 20 1 0.000095347 -0.000102570 0.000060755 21 6 -0.000089548 -0.000245402 -0.000134840 22 1 -0.000077399 0.000163835 0.000047194 23 1 -0.000011113 0.000043589 -0.000000357 24 1 0.000055649 0.000029999 0.000003869 25 6 -0.000010055 -0.000027392 -0.000000261 26 1 -0.000017922 0.000008560 -0.000021424 27 1 -0.000016790 0.000009737 -0.000031069 28 6 -0.000019800 -0.000194506 -0.000068184 29 1 -0.000061936 -0.000002689 -0.000007506 30 1 0.000003895 -0.000017110 0.000014416 31 6 0.000072787 0.000114620 0.000038439 32 1 -0.000016691 -0.000073723 -0.000009623 33 6 -0.000058224 0.000212592 0.000035084 34 6 0.000006957 0.000104887 0.000207088 35 1 0.000142435 -0.000090277 -0.000072646 36 1 -0.000063235 -0.000073446 -0.000046166 37 1 0.000012322 0.000043225 -0.000056711 38 6 0.000077143 0.000033148 -0.000030408 39 1 -0.000027901 -0.000040475 0.000012134 40 7 0.000546488 -0.000622303 0.000382326 41 1 -0.000022720 0.000014373 0.000099804 42 1 -0.000070921 0.000197945 -0.000485732 43 1 -0.000504329 0.000313740 0.000011103 44 1 0.000112237 0.000051354 -0.000029008 45 1 -0.000007884 -0.000008637 0.000001627 46 6 -0.000074092 0.000080922 -0.000009089 47 1 0.000004070 -0.000021141 -0.000079988 48 1 0.000000606 0.000010330 0.000034330 49 6 -0.000092490 -0.000189139 -0.000279017 50 6 0.000213259 0.000135566 0.000282363 51 1 -0.000019068 -0.000028484 -0.000018709 52 1 -0.000016986 0.000046782 0.000045371 53 1 -0.000023957 -0.000077891 0.000009960 54 6 0.000029244 0.000001502 0.000088872 55 1 -0.000043268 0.000040706 -0.000115668 56 6 0.000115621 -0.000019429 -0.000143077 57 1 0.000057073 0.000008260 -0.000035871 58 1 0.000041809 -0.000009766 0.000099207 59 17 -0.000149680 -0.000048034 0.000100621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622303 RMS 0.000127276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13495 NET REACTION COORDINATE UP TO THIS POINT = 25.31721 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.699851 0.146621 0.323778 2 6 0 -2.057736 0.269122 -0.677941 3 6 0 -2.299293 -0.962964 -0.201579 4 6 0 -3.184136 -1.911994 -0.974366 5 6 0 -4.603766 -2.074296 -0.374284 6 6 0 -5.431787 -0.835874 -0.570205 7 1 0 -2.510949 0.524283 -1.637513 8 1 0 -3.278454 -1.577196 -2.012087 9 1 0 -2.723813 -2.906416 -1.004558 10 1 0 -5.081914 -2.920966 -0.884610 11 1 0 -4.522551 -2.346572 0.682599 12 1 0 -5.720566 -0.639625 -1.605768 13 6 0 -6.403098 1.404792 -0.105971 14 1 0 -6.733279 1.365600 -1.146188 15 1 0 -7.261203 1.634829 0.536689 16 1 0 -5.719793 2.255056 -0.007502 17 6 0 -5.284811 0.114319 1.766180 18 1 0 -4.514381 0.874761 1.934918 19 1 0 -6.120715 0.375208 2.426322 20 1 0 -4.867922 -0.842725 2.081085 21 6 0 -1.717222 -1.522446 1.066816 22 1 0 -1.032491 -2.346887 0.838977 23 1 0 -1.163103 -0.782637 1.643871 24 1 0 -2.490848 -1.937733 1.722969 25 6 0 -1.199780 1.348579 -0.094216 26 1 0 -1.804895 2.257147 0.024066 27 1 0 -0.839722 1.087817 0.903933 28 6 0 0.011230 1.680291 -0.990805 29 1 0 0.645866 0.793398 -1.062980 30 1 0 -0.348709 1.882951 -2.007512 31 6 0 1.901577 2.785313 0.248640 32 1 0 2.384157 3.718338 0.540354 33 6 0 0.792538 2.876578 -0.500668 34 6 0 0.240476 4.216138 -0.904897 35 1 0 -0.801263 4.337748 -0.585602 36 1 0 0.817119 5.037878 -0.476215 37 1 0 0.249154 4.328774 -1.995441 38 6 0 2.595142 1.545559 0.725743 39 1 0 2.011858 0.646720 0.504144 40 7 0 -8.076258 -1.929144 0.254719 41 1 0 -8.261921 -2.558532 -0.526465 42 1 0 -7.989694 -2.478250 1.108946 43 1 0 -8.857779 -1.278287 0.351510 44 1 0 -7.157542 -1.382373 0.072531 45 1 0 2.686189 1.593601 1.818057 46 6 0 3.999067 1.396027 0.107549 47 1 0 3.901299 1.358396 -0.981577 48 1 0 4.580822 2.298175 0.339505 49 6 0 4.753437 0.183684 0.594014 50 6 0 5.172545 0.211118 2.037528 51 1 0 4.306632 0.145258 2.705360 52 1 0 5.856623 -0.594696 2.302961 53 1 0 5.673954 1.157541 2.264578 54 6 0 5.012155 -0.821856 -0.258101 55 1 0 4.691048 -0.714433 -1.292463 56 6 0 5.721151 -2.091343 0.046413 57 1 0 5.172477 -2.954246 -0.332961 58 1 0 5.912648 -2.237198 1.107437 59 17 0 7.337686 -2.164935 -0.776323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632337 0.0665140 0.0596085 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.8870522671 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000011 0.000037 0.000007 Rot= 1.000000 -0.000012 0.000004 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015148 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10058660D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076622 0.000230452 0.000219469 2 6 -0.000012355 -0.000023478 0.000079005 3 6 -0.000227888 -0.000399210 -0.000310872 4 6 0.000258461 0.000450755 0.000322042 5 6 -0.000295361 0.000091145 0.000036652 6 6 0.000060412 -0.000012600 0.000128975 7 1 -0.000026431 -0.000020939 -0.000015973 8 1 -0.000038186 -0.000031299 -0.000186580 9 1 0.000116465 -0.000056702 -0.000021859 10 1 -0.000045046 -0.000000683 0.000019714 11 1 -0.000022888 0.000032077 -0.000140820 12 1 0.000001753 -0.000033984 0.000026607 13 6 0.000019949 -0.000278555 0.000167256 14 1 -0.000018447 0.000055022 0.000054549 15 1 0.000257555 -0.000108196 -0.000296022 16 1 -0.000094750 0.000059716 0.000059209 17 6 -0.000238899 -0.000085519 0.000267970 18 1 -0.000318947 -0.000285801 -0.000122434 19 1 0.000569716 -0.000136468 -0.000287760 20 1 -0.000176270 0.000460872 -0.000105902 21 6 0.000078553 0.000469289 0.000213651 22 1 0.000091325 -0.000185963 -0.000046305 23 1 -0.000018511 -0.000073745 -0.000035050 24 1 -0.000067098 -0.000061907 -0.000004356 25 6 -0.000082288 0.000141997 0.000014900 26 1 0.000020702 -0.000041753 -0.000001850 27 1 -0.000018247 -0.000022131 0.000031936 28 6 0.000041989 0.000348028 0.000076993 29 1 0.000083086 -0.000025215 0.000030998 30 1 0.000011434 0.000044300 -0.000016217 31 6 -0.000049542 -0.000146538 -0.000027927 32 1 0.000031478 0.000080899 0.000048145 33 6 0.000056563 -0.000362092 -0.000102440 34 6 -0.000072829 -0.000015163 -0.000215931 35 1 -0.000144714 0.000048514 0.000027916 36 1 0.000057806 0.000078340 0.000073681 37 1 0.000007879 -0.000020883 0.000054465 38 6 -0.000041970 -0.000086984 0.000013122 39 1 0.000013779 0.000048755 -0.000036018 40 7 -0.001069153 0.000948589 -0.000633348 41 1 0.000055478 0.000094070 -0.000099786 42 1 0.000140230 -0.000271488 0.000742122 43 1 0.001127221 -0.000781956 -0.000097058 44 1 -0.000242355 -0.000073706 0.000078029 45 1 0.000000920 0.000039788 0.000013471 46 6 0.000145545 -0.000142797 0.000031369 47 1 -0.000049046 0.000010230 0.000039553 48 1 0.000015097 -0.000022772 -0.000018869 49 6 0.000172877 0.000188546 0.000335635 50 6 -0.000252034 -0.000251692 -0.000379734 51 1 0.000050358 0.000030015 0.000018602 52 1 0.000008625 0.000003390 -0.000049138 53 1 0.000011790 0.000119004 -0.000050168 54 6 0.000011600 -0.000085888 -0.000079853 55 1 0.000057176 -0.000027870 0.000148275 56 6 -0.000114788 0.000129886 0.000207412 57 1 -0.000058629 -0.000026417 0.000047796 58 1 -0.000072960 -0.000005554 -0.000159600 59 17 0.000217188 0.000002269 -0.000087646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127221 RMS 0.000224152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14253 NET REACTION COORDINATE UP TO THIS POINT = 25.45974 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.700620 0.146483 0.324410 2 6 0 -2.059619 0.271022 -0.676397 3 6 0 -2.300240 -0.961872 -0.201522 4 6 0 -3.184049 -1.910168 -0.974170 5 6 0 -4.604929 -2.073251 -0.375355 6 6 0 -5.432352 -0.835309 -0.569935 7 1 0 -2.513969 0.526639 -1.635483 8 1 0 -3.278005 -1.576866 -2.012797 9 1 0 -2.722615 -2.904555 -1.003816 10 1 0 -5.082439 -2.919608 -0.886654 11 1 0 -4.524180 -2.346540 0.681027 12 1 0 -5.721309 -0.639107 -1.605302 13 6 0 -6.403969 1.403882 -0.105674 14 1 0 -6.730994 1.366769 -1.146810 15 1 0 -7.264626 1.631306 0.533075 16 1 0 -5.723358 2.255665 -0.002431 17 6 0 -5.286713 0.113486 1.766017 18 1 0 -4.520556 0.877258 1.935171 19 1 0 -6.121354 0.369545 2.427361 20 1 0 -4.864641 -0.840994 2.078933 21 6 0 -1.716964 -1.520995 1.066762 22 1 0 -1.012381 -2.329035 0.836212 23 1 0 -1.184361 -0.775880 1.657273 24 1 0 -2.488377 -1.961613 1.709849 25 6 0 -1.200839 1.350118 -0.092794 26 1 0 -1.805135 2.258760 0.027203 27 1 0 -0.839267 1.087762 0.904541 28 6 0 0.009583 1.682280 -0.991020 29 1 0 0.643868 0.794909 -1.064520 30 1 0 -0.351448 1.886413 -2.007111 31 6 0 1.901637 2.784412 0.247635 32 1 0 2.383874 3.717505 0.540471 33 6 0 0.792337 2.876341 -0.501251 34 6 0 0.240450 4.216426 -0.906780 35 1 0 -0.807774 4.331489 -0.606397 36 1 0 0.805173 5.038476 -0.462761 37 1 0 0.268919 4.335126 -1.996064 38 6 0 2.595701 1.544311 0.724201 39 1 0 2.013205 0.645704 0.500072 40 7 0 -8.078837 -1.931542 0.255006 41 1 0 -8.262500 -2.564112 -0.523448 42 1 0 -7.993178 -2.474949 1.114743 43 1 0 -8.855648 -1.279576 0.347044 44 1 0 -7.160615 -1.386612 0.073077 45 1 0 2.685000 1.591841 1.816698 46 6 0 4.000670 1.394998 0.107830 47 1 0 3.903264 1.357305 -0.981234 48 1 0 4.582038 2.297334 0.340223 49 6 0 4.755147 0.183163 0.594435 50 6 0 5.174500 0.209454 2.036652 51 1 0 4.309895 0.142475 2.705977 52 1 0 5.860259 -0.595278 2.300574 53 1 0 5.674952 1.157030 2.263177 54 6 0 5.013850 -0.822394 -0.257621 55 1 0 4.693284 -0.714974 -1.291759 56 6 0 5.722030 -2.091525 0.047241 57 1 0 5.173184 -2.954619 -0.331818 58 1 0 5.913197 -2.237745 1.107737 59 17 0 7.339625 -2.164960 -0.775838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632819 0.0664822 0.0595831 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.7960901322 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000034 -0.000032 -0.000050 Rot= 1.000000 -0.000016 0.000003 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015068 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98791884D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256319 0.000106832 -0.000188976 2 6 -0.000064762 0.000056669 -0.000144008 3 6 0.000083980 0.000310661 0.000159132 4 6 -0.000060367 -0.000251309 -0.000151763 5 6 0.000266203 -0.000164967 0.000052129 6 6 -0.000124400 -0.000001170 -0.000128362 7 1 0.000040131 0.000006975 0.000060192 8 1 0.000011122 0.000014683 0.000076110 9 1 -0.000097889 0.000086136 0.000010990 10 1 -0.000023311 -0.000019861 -0.000028581 11 1 0.000007071 -0.000043336 0.000052069 12 1 -0.000011462 0.000081279 -0.000051639 13 6 0.000113760 -0.000011736 -0.000032557 14 1 0.000073423 -0.000019923 -0.000068889 15 1 -0.000171606 -0.000020027 0.000136266 16 1 -0.000014101 0.000053524 0.000006523 17 6 0.000382088 0.000025677 0.000089312 18 1 0.000050732 -0.000028574 0.000005492 19 1 -0.000255495 0.000041757 0.000108802 20 1 0.000019104 -0.000030752 0.000058702 21 6 -0.000033834 -0.000382568 0.000104081 22 1 -0.000201958 0.000245154 0.000117779 23 1 -0.000074134 -0.000124810 -0.000106709 24 1 0.000286896 0.000198656 -0.000109059 25 6 0.000131366 -0.000036241 -0.000039724 26 1 -0.000052799 0.000048323 0.000005679 27 1 -0.000018075 0.000034679 -0.000062159 28 6 -0.000068277 -0.000371547 -0.000027408 29 1 -0.000090696 0.000042470 -0.000025516 30 1 -0.000010511 -0.000035514 0.000020135 31 6 0.000105431 -0.000019387 0.000047222 32 1 -0.000003366 -0.000031804 -0.000019210 33 6 -0.000091657 0.000369992 0.000083506 34 6 0.000164918 -0.000146869 0.000164695 35 1 0.000004462 -0.000053307 0.000063547 36 1 0.000062855 0.000023207 -0.000017193 37 1 -0.000031118 0.000020557 -0.000142522 38 6 -0.000072619 0.000024887 -0.000035821 39 1 -0.000043495 -0.000017296 0.000063019 40 7 0.001287997 -0.000897699 0.000741772 41 1 -0.000110903 -0.000247169 -0.000225907 42 1 -0.000091417 0.000160490 -0.000495609 43 1 -0.001213115 0.000851285 0.000063822 44 1 0.000206330 0.000116485 -0.000120553 45 1 -0.000006443 -0.000056993 0.000008943 46 6 -0.000013995 0.000161071 -0.000001608 47 1 0.000019770 0.000026548 -0.000029122 48 1 -0.000014988 -0.000024797 -0.000034358 49 6 -0.000088054 -0.000081848 -0.000115373 50 6 0.000083831 0.000287111 0.000167111 51 1 -0.000018382 0.000011831 -0.000002518 52 1 0.000040583 -0.000024366 0.000012730 53 1 -0.000068247 -0.000143596 0.000020591 54 6 -0.000071529 0.000063881 -0.000033073 55 1 -0.000026091 -0.000004028 -0.000088490 56 6 0.000138694 -0.000160312 -0.000203720 57 1 0.000046573 0.000039294 -0.000029229 58 1 0.000063665 -0.000009097 0.000172803 59 17 -0.000095573 -0.000049212 0.000086504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287997 RMS 0.000210338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13504 NET REACTION COORDINATE UP TO THIS POINT = 25.59479 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.704103 0.146243 0.324092 2 6 0 -2.059298 0.273486 -0.676636 3 6 0 -2.299953 -0.959185 -0.201447 4 6 0 -3.183733 -1.907971 -0.974695 5 6 0 -4.603720 -2.072361 -0.375091 6 6 0 -5.433377 -0.834841 -0.570603 7 1 0 -2.514057 0.530134 -1.634996 8 1 0 -3.278210 -1.573225 -2.012627 9 1 0 -2.722131 -2.901915 -1.005512 10 1 0 -5.080853 -2.919495 -0.885733 11 1 0 -4.522524 -2.345011 0.681385 12 1 0 -5.721752 -0.638509 -1.606238 13 6 0 -6.410886 1.402063 -0.104476 14 1 0 -6.724135 1.370154 -1.149980 15 1 0 -7.281413 1.617850 0.526323 16 1 0 -5.737860 2.258115 0.014598 17 6 0 -5.288639 0.113631 1.766178 18 1 0 -4.512846 0.868017 1.931759 19 1 0 -6.121163 0.381399 2.426631 20 1 0 -4.878043 -0.844650 2.082694 21 6 0 -1.715573 -1.519662 1.065911 22 1 0 -1.011778 -2.327352 0.834465 23 1 0 -1.181888 -0.775293 1.655868 24 1 0 -2.485786 -1.959246 1.710007 25 6 0 -1.199183 1.351175 -0.093043 26 1 0 -1.802559 2.260443 0.028440 27 1 0 -0.836919 1.088025 0.903674 28 6 0 0.010160 1.682214 -0.991889 29 1 0 0.643610 0.794636 -1.066918 30 1 0 -0.351645 1.887384 -2.007404 31 6 0 1.901361 2.783197 0.249811 32 1 0 2.384033 3.715794 0.543491 33 6 0 0.793394 2.876296 -0.500739 34 6 0 0.244609 4.216319 -0.907479 35 1 0 -0.806320 4.329185 -0.615277 36 1 0 0.805263 5.037914 -0.456955 37 1 0 0.281749 4.337909 -1.996721 38 6 0 2.594442 1.542573 0.725039 39 1 0 2.011400 0.644316 0.500862 40 7 0 -8.075355 -1.934495 0.256258 41 1 0 -8.251356 -2.578845 -0.515531 42 1 0 -7.996449 -2.466909 1.122177 43 1 0 -8.859130 -1.283547 0.332140 44 1 0 -7.156772 -1.387911 0.073275 45 1 0 2.684990 1.588074 1.817509 46 6 0 3.998981 1.394949 0.107006 47 1 0 3.901149 1.357984 -0.981930 48 1 0 4.579879 2.297567 0.339166 49 6 0 4.754627 0.183381 0.593180 50 6 0 5.174290 0.210990 2.035752 51 1 0 4.309506 0.144356 2.704974 52 1 0 5.859930 -0.594008 2.299917 53 1 0 5.674962 1.158079 2.262226 54 6 0 5.013607 -0.822544 -0.258605 55 1 0 4.692448 -0.715860 -1.292860 56 6 0 5.722653 -2.091987 0.046802 57 1 0 5.173865 -2.954910 -0.332456 58 1 0 5.913460 -2.237429 1.107845 59 17 0 7.340294 -2.166098 -0.774997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633204 0.0664729 0.0595762 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.7584140014 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000006 -0.000009 -0.000022 Rot= 1.000000 -0.000003 0.000004 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015402 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97614825D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212163 -0.000063165 0.000154902 2 6 -0.000039338 -0.000016684 0.000135932 3 6 -0.000033228 -0.000182779 -0.000076392 4 6 0.000018840 0.000143336 0.000115709 5 6 -0.000191790 0.000171550 -0.000167344 6 6 0.000111074 -0.000139528 0.000079906 7 1 -0.000029605 -0.000026547 -0.000065552 8 1 -0.000026144 -0.000013373 -0.000043154 9 1 0.000051422 -0.000035177 0.000005737 10 1 0.000005230 0.000036427 -0.000007492 11 1 0.000007181 0.000009441 0.000068053 12 1 -0.000006289 -0.000017758 0.000036584 13 6 0.000007226 0.000092626 0.000211059 14 1 -0.000066006 0.000062775 -0.000011060 15 1 0.000191855 -0.000070158 -0.000212603 16 1 -0.000139826 -0.000080289 -0.000047376 17 6 -0.000443478 -0.000074607 -0.000044348 18 1 0.000066253 0.000153442 0.000012704 19 1 0.000209781 0.000001820 -0.000079066 20 1 0.000051323 -0.000099811 0.000002692 21 6 -0.000024710 0.000103726 -0.000101309 22 1 -0.000015017 -0.000042400 0.000001874 23 1 0.000037790 0.000034628 -0.000006717 24 1 -0.000049137 -0.000003650 0.000066902 25 6 -0.000115024 0.000066345 0.000076373 26 1 0.000017484 -0.000016636 -0.000035676 27 1 -0.000010016 -0.000019186 0.000023404 28 6 0.000128296 0.000217411 -0.000005591 29 1 0.000033356 -0.000033299 0.000026031 30 1 0.000009205 0.000025408 -0.000037959 31 6 -0.000009920 0.000064066 0.000060306 32 1 -0.000009569 -0.000031292 0.000006089 33 6 0.000095232 -0.000234428 -0.000079810 34 6 -0.000133260 0.000258552 -0.000148772 35 1 0.000095537 0.000067908 0.000010489 36 1 -0.000038318 -0.000082561 -0.000077734 37 1 -0.000067301 -0.000039273 0.000177533 38 6 0.000103674 -0.000043223 0.000008789 39 1 0.000013661 -0.000014870 -0.000042659 40 7 -0.001092564 0.000692281 -0.000749767 41 1 0.000144453 0.000285075 0.000271658 42 1 0.000087508 -0.000130493 0.000412813 43 1 0.001094323 -0.000839046 -0.000032428 44 1 -0.000239080 -0.000055511 0.000067090 45 1 -0.000008979 0.000046662 0.000001447 46 6 0.000053388 -0.000139109 0.000128019 47 1 -0.000042340 -0.000036418 -0.000099992 48 1 -0.000021577 0.000001688 0.000030214 49 6 0.000014470 -0.000017318 -0.000042422 50 6 0.000009594 -0.000144915 -0.000022922 51 1 0.000031283 -0.000002549 -0.000018111 52 1 -0.000039362 0.000054965 0.000013792 53 1 0.000001045 0.000055412 -0.000024354 54 6 0.000070713 -0.000083775 0.000044548 55 1 0.000021300 -0.000011386 0.000050196 56 6 -0.000083465 0.000235803 0.000028995 57 1 0.000006165 -0.000022190 0.000021468 58 1 -0.000033680 -0.000022885 -0.000070139 59 17 0.000008201 0.000004939 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094323 RMS 0.000183169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13313 NET REACTION COORDINATE UP TO THIS POINT = 25.72792 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.705466 0.145386 0.324813 2 6 0 -2.058758 0.273504 -0.676377 3 6 0 -2.299738 -0.959486 -0.201811 4 6 0 -3.184383 -1.907059 -0.974654 5 6 0 -4.604110 -2.071173 -0.374864 6 6 0 -5.433149 -0.834830 -0.570166 7 1 0 -2.513155 0.529763 -1.635278 8 1 0 -3.279611 -1.572437 -2.012751 9 1 0 -2.722765 -2.901201 -1.005933 10 1 0 -5.080629 -2.918703 -0.885108 11 1 0 -4.521882 -2.342618 0.682208 12 1 0 -5.721253 -0.638637 -1.605743 13 6 0 -6.413835 1.400857 -0.103785 14 1 0 -6.722505 1.371633 -1.150830 15 1 0 -7.288572 1.611618 0.522160 16 1 0 -5.744858 2.258790 0.021413 17 6 0 -5.291028 0.113075 1.766655 18 1 0 -4.498092 0.852184 1.926197 19 1 0 -6.115395 0.404300 2.426046 20 1 0 -4.900208 -0.852205 2.089241 21 6 0 -1.716732 -1.519298 1.065951 22 1 0 -1.034475 -2.345950 0.837223 23 1 0 -1.159877 -0.780956 1.641879 24 1 0 -2.490382 -1.932866 1.723303 25 6 0 -1.198520 1.351597 -0.092987 26 1 0 -1.801821 2.260668 0.028635 27 1 0 -0.835680 1.088298 0.903596 28 6 0 0.011041 1.683776 -0.992414 29 1 0 0.644659 0.796127 -1.067791 30 1 0 -0.351118 1.889360 -2.007791 31 6 0 1.902465 2.783657 0.249504 32 1 0 2.385260 3.715804 0.543925 33 6 0 0.794669 2.877150 -0.501469 34 6 0 0.245186 4.218203 -0.907431 35 1 0 -0.801804 4.336339 -0.605189 36 1 0 0.813049 5.038930 -0.465542 37 1 0 0.272066 4.335916 -1.996706 38 6 0 2.595551 1.542444 0.724631 39 1 0 2.012589 0.644316 0.499618 40 7 0 -8.076098 -1.937141 0.254794 41 1 0 -8.247513 -2.585288 -0.513331 42 1 0 -7.998093 -2.462611 1.126716 43 1 0 -8.855745 -1.286739 0.325241 44 1 0 -7.158698 -1.390902 0.073087 45 1 0 2.685352 1.588384 1.817286 46 6 0 3.999965 1.394204 0.107084 47 1 0 3.901432 1.356550 -0.982191 48 1 0 4.580756 2.296998 0.339103 49 6 0 4.755356 0.182887 0.593358 50 6 0 5.175264 0.210993 2.035845 51 1 0 4.310410 0.147897 2.705078 52 1 0 5.858527 -0.595298 2.301667 53 1 0 5.678395 1.157460 2.260664 54 6 0 5.014260 -0.822761 -0.258542 55 1 0 4.693092 -0.715738 -1.292579 56 6 0 5.722309 -2.091801 0.046514 57 1 0 5.173623 -2.954624 -0.333348 58 1 0 5.912432 -2.238151 1.107243 59 17 0 7.340447 -2.166284 -0.774771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632109 0.0664564 0.0595602 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.6648443416 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000018 0.000014 0.000015 Rot= 1.000000 0.000020 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015301 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98975586D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268874 0.000219510 -0.000142695 2 6 0.000039434 0.000026854 -0.000136940 3 6 0.000019392 0.000276155 -0.000022403 4 6 0.000085714 -0.000119209 -0.000183658 5 6 0.000222167 -0.000306364 0.000350861 6 6 -0.000250606 0.000276904 -0.000028937 7 1 0.000027487 0.000000837 0.000077205 8 1 0.000041546 0.000005708 0.000065656 9 1 -0.000055789 0.000053632 -0.000004347 10 1 -0.000068711 -0.000056544 0.000005500 11 1 -0.000038527 -0.000056338 -0.000152716 12 1 -0.000029333 0.000073798 -0.000050708 13 6 0.000060126 -0.000193350 -0.000052087 14 1 0.000079929 -0.000017126 0.000002257 15 1 0.000030075 -0.000019290 0.000064225 16 1 0.000004739 0.000057898 -0.000008664 17 6 0.000657173 0.000045049 0.000129647 18 1 -0.000231698 -0.000300416 -0.000051060 19 1 -0.000214986 -0.000074344 0.000094805 20 1 -0.000068097 0.000272999 -0.000030719 21 6 0.000057392 -0.000024537 0.000111475 22 1 0.000014476 -0.000029200 0.000008278 23 1 0.000010074 0.000018212 -0.000004497 24 1 -0.000047171 -0.000002993 0.000004973 25 6 0.000161152 -0.000039067 -0.000093325 26 1 -0.000074951 0.000039604 0.000010677 27 1 -0.000048304 0.000043379 -0.000030313 28 6 -0.000089635 -0.000188581 0.000012729 29 1 -0.000059857 0.000033378 0.000001212 30 1 0.000003650 -0.000026507 0.000017253 31 6 0.000020319 -0.000142272 -0.000054258 32 1 0.000021322 0.000053301 -0.000015963 33 6 -0.000103984 0.000312203 0.000045182 34 6 0.000313188 -0.000329206 0.000166472 35 1 -0.000213416 -0.000036322 0.000114561 36 1 0.000115651 0.000146565 0.000077166 37 1 -0.000032638 -0.000002686 -0.000237514 38 6 -0.000160093 0.000104844 0.000064486 39 1 -0.000024458 0.000007153 0.000041524 40 7 0.001661988 -0.001070613 0.001184533 41 1 -0.000180629 -0.000373739 -0.000260654 42 1 -0.000110755 0.000204754 -0.000811915 43 1 -0.001655968 0.001073774 0.000003914 44 1 0.000269331 0.000125431 -0.000152961 45 1 -0.000009529 -0.000033958 -0.000089989 46 6 -0.000013277 0.000085015 -0.000186904 47 1 0.000061136 0.000029031 0.000167211 48 1 -0.000001676 -0.000032740 -0.000043394 49 6 0.000041841 0.000017165 0.000092253 50 6 0.000043980 0.000073141 -0.000053790 51 1 -0.000046917 0.000000439 0.000034080 52 1 0.000036372 -0.000008950 -0.000024291 53 1 -0.000045994 -0.000091321 -0.000025521 54 6 -0.000099540 0.000119896 -0.000019032 55 1 -0.000016005 0.000008465 -0.000061999 56 6 0.000106075 -0.000240071 -0.000096168 57 1 0.000019817 0.000023942 0.000012389 58 1 0.000040924 -0.000016227 0.000140023 59 17 -0.000005050 0.000002932 0.000026877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661988 RMS 0.000268708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14253 NET REACTION COORDINATE UP TO THIS POINT = 25.87045 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.706091 0.145650 0.324649 2 6 0 -2.058472 0.274207 -0.677835 3 6 0 -2.299363 -0.958398 -0.202488 4 6 0 -3.184108 -1.906379 -0.975438 5 6 0 -4.603980 -2.072367 -0.374358 6 6 0 -5.435069 -0.835242 -0.569852 7 1 0 -2.512462 0.529900 -1.636878 8 1 0 -3.279867 -1.569933 -2.012621 9 1 0 -2.722237 -2.900192 -1.008535 10 1 0 -5.080609 -2.920028 -0.884441 11 1 0 -4.521751 -2.344925 0.681706 12 1 0 -5.723172 -0.638943 -1.605536 13 6 0 -6.412152 1.401288 -0.104554 14 1 0 -6.723501 1.370419 -1.150505 15 1 0 -7.283244 1.616780 0.524737 16 1 0 -5.739607 2.257304 0.016853 17 6 0 -5.289765 0.112080 1.766271 18 1 0 -4.488785 0.841500 1.924451 19 1 0 -6.112715 0.411152 2.425700 20 1 0 -4.909844 -0.856774 2.089743 21 6 0 -1.716710 -1.517458 1.066439 22 1 0 -1.055281 -2.362419 0.840487 23 1 0 -1.137382 -0.784837 1.628318 24 1 0 -2.494111 -1.905994 1.736013 25 6 0 -1.200179 1.353244 -0.094265 26 1 0 -1.804814 2.262072 0.024396 27 1 0 -0.840075 1.092498 0.903967 28 6 0 0.010357 1.683458 -0.991713 29 1 0 0.643592 0.795442 -1.064467 30 1 0 -0.349848 1.887050 -2.008196 31 6 0 1.902450 2.783377 0.248059 32 1 0 2.386307 3.715807 0.540621 33 6 0 0.793985 2.877121 -0.501600 34 6 0 0.244621 4.217623 -0.905642 35 1 0 -0.796078 4.343635 -0.582559 36 1 0 0.825557 5.038538 -0.480008 37 1 0 0.249610 4.328147 -1.996435 38 6 0 2.594477 1.542672 0.724235 39 1 0 2.011461 0.644450 0.499668 40 7 0 -8.075900 -1.937534 0.256018 41 1 0 -8.250434 -2.582899 -0.515699 42 1 0 -7.995264 -2.470580 1.120586 43 1 0 -8.863175 -1.289195 0.331579 44 1 0 -7.158563 -1.388567 0.072662 45 1 0 2.683946 1.588679 1.816522 46 6 0 3.999718 1.394221 0.107562 47 1 0 3.903097 1.357409 -0.981180 48 1 0 4.580364 2.296792 0.340541 49 6 0 4.755322 0.182552 0.593801 50 6 0 5.175620 0.209352 2.035713 51 1 0 4.310805 0.147809 2.705552 52 1 0 5.857443 -0.598354 2.300700 53 1 0 5.680982 1.154607 2.260157 54 6 0 5.014117 -0.823291 -0.258045 55 1 0 4.693006 -0.716616 -1.292320 56 6 0 5.723516 -2.092769 0.047292 57 1 0 5.174839 -2.955824 -0.332014 58 1 0 5.914327 -2.238852 1.108229 59 17 0 7.341216 -2.165667 -0.774714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632439 0.0664533 0.0595579 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.6338566713 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000030 -0.000065 0.000001 Rot= 1.000000 0.000005 -0.000002 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96014731 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10038645D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145697 -0.000085508 0.000113433 2 6 -0.000089148 -0.000051079 0.000007252 3 6 0.000071832 -0.000175528 0.000147727 4 6 -0.000196835 0.000035841 0.000249662 5 6 -0.000153462 0.000407208 -0.000464153 6 6 0.000314357 -0.000508020 -0.000052549 7 1 -0.000017166 0.000000260 -0.000034604 8 1 -0.000079118 -0.000013838 -0.000092446 9 1 0.000005047 0.000012272 0.000024796 10 1 0.000008121 0.000021963 -0.000082839 11 1 0.000067566 0.000009467 0.000289844 12 1 0.000001168 -0.000037537 0.000014509 13 6 0.000202148 0.000226979 0.000237100 14 1 -0.000051153 0.000039624 -0.000094716 15 1 -0.000076371 -0.000053602 -0.000058231 16 1 -0.000070654 -0.000019108 -0.000078160 17 6 -0.000637093 -0.000047166 0.000283357 18 1 -0.000007397 0.000173208 0.000012504 19 1 0.000472304 -0.000092390 -0.000250295 20 1 0.000079075 -0.000017621 0.000017688 21 6 -0.000074730 -0.000155689 0.000138009 22 1 -0.000234477 0.000343056 0.000102151 23 1 -0.000249725 -0.000266508 -0.000123486 24 1 0.000390800 0.000186366 -0.000254158 25 6 -0.000113428 0.000111507 0.000071015 26 1 0.000025632 -0.000036347 -0.000032958 27 1 -0.000012386 -0.000000093 -0.000032324 28 6 0.000063699 -0.000037242 -0.000055341 29 1 -0.000004319 -0.000001864 0.000003806 30 1 0.000001283 0.000017480 0.000029517 31 6 0.000130543 0.000174664 0.000040986 32 1 -0.000023287 -0.000082995 -0.000007925 33 6 0.000094729 -0.000082818 -0.000013605 34 6 -0.000263790 0.000386899 0.000023184 35 1 0.000207187 -0.000051900 -0.000090515 36 1 -0.000094520 -0.000135350 -0.000079178 37 1 0.000022617 0.000042670 0.000080605 38 6 0.000204290 -0.000206534 -0.000178352 39 1 0.000010885 0.000012926 -0.000009178 40 7 -0.001857584 0.001093158 -0.001549122 41 1 0.000246292 0.000511288 0.000376648 42 1 0.000111734 -0.000278596 0.001013818 43 1 0.001828749 -0.001306362 0.000017286 44 1 -0.000320307 -0.000078942 0.000117164 45 1 0.000009069 0.000026219 0.000167294 46 6 0.000091320 -0.000057452 0.000363554 47 1 -0.000080349 -0.000025644 -0.000286802 48 1 0.000007047 0.000002851 0.000007881 49 6 -0.000137559 -0.000114638 -0.000191397 50 6 -0.000046991 0.000165698 0.000182492 51 1 0.000088693 0.000028823 -0.000052372 52 1 0.000034109 -0.000015510 0.000022863 53 1 -0.000036896 -0.000024714 0.000057306 54 6 0.000112094 -0.000219320 0.000014350 55 1 0.000022358 -0.000024593 0.000054323 56 6 -0.000139713 0.000260353 -0.000067037 57 1 0.000048533 0.000016048 -0.000016521 58 1 -0.000015405 0.000026002 -0.000065321 59 17 -0.000035115 -0.000028322 0.000031460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857584 RMS 0.000315871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13856 NET REACTION COORDINATE UP TO THIS POINT = 26.00901 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.706736 0.144811 0.325451 2 6 0 -2.058496 0.273848 -0.678823 3 6 0 -2.300130 -0.958308 -0.202435 4 6 0 -3.185478 -1.906124 -0.974789 5 6 0 -4.604573 -2.071550 -0.374343 6 6 0 -5.434496 -0.835767 -0.569651 7 1 0 -2.511476 0.528598 -1.638619 8 1 0 -3.281885 -1.570886 -2.012734 9 1 0 -2.723687 -2.900003 -1.007125 10 1 0 -5.080726 -2.919689 -0.884340 11 1 0 -4.521098 -2.343214 0.682804 12 1 0 -5.723285 -0.639767 -1.605235 13 6 0 -6.412553 1.401217 -0.103465 14 1 0 -6.736688 1.365125 -1.145758 15 1 0 -7.276240 1.623439 0.533829 16 1 0 -5.735261 2.255357 0.002816 17 6 0 -5.292374 0.111950 1.767758 18 1 0 -4.496745 0.847219 1.927597 19 1 0 -6.115607 0.405679 2.426543 20 1 0 -4.906008 -0.854603 2.090566 21 6 0 -1.719486 -1.516698 1.066870 22 1 0 -1.070834 -2.371994 0.843335 23 1 0 -1.128104 -0.788150 1.621262 24 1 0 -2.498819 -1.889048 1.742998 25 6 0 -1.201081 1.354154 -0.095410 26 1 0 -1.806148 2.262981 0.019697 27 1 0 -0.843609 1.095569 0.904249 28 6 0 0.011929 1.683055 -0.990504 29 1 0 0.645134 0.794864 -1.060862 30 1 0 -0.346270 1.885400 -2.007794 31 6 0 1.905559 2.784372 0.246711 32 1 0 2.390454 3.716668 0.537323 33 6 0 0.795763 2.877671 -0.501516 34 6 0 0.244897 4.218779 -0.904337 35 1 0 -0.789221 4.351409 -0.562873 36 1 0 0.837590 5.038956 -0.493538 37 1 0 0.231128 4.323190 -1.996020 38 6 0 2.597611 1.543613 0.724209 39 1 0 2.013757 0.645545 0.501925 40 7 0 -8.076218 -1.941136 0.253135 41 1 0 -8.255463 -2.574629 -0.524819 42 1 0 -7.987519 -2.483205 1.113967 43 1 0 -8.856230 -1.293926 0.345358 44 1 0 -7.161174 -1.390411 0.071478 45 1 0 2.687792 1.592137 1.816948 46 6 0 4.001699 1.393915 0.106524 47 1 0 3.902896 1.355866 -0.982838 48 1 0 4.583602 2.296193 0.337459 49 6 0 4.755643 0.182188 0.593331 50 6 0 5.174614 0.210797 2.036377 51 1 0 4.308920 0.151296 2.704821 52 1 0 5.854995 -0.597847 2.303427 53 1 0 5.680722 1.155364 2.261234 54 6 0 5.014567 -0.823586 -0.258496 55 1 0 4.693842 -0.716346 -1.292667 56 6 0 5.722755 -2.092512 0.046287 57 1 0 5.174874 -2.955347 -0.334389 58 1 0 5.912697 -2.238974 1.107217 59 17 0 7.341062 -2.166125 -0.774238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3631033 0.0664427 0.0595457 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.5546130329 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000032 0.000042 0.000024 Rot= 1.000000 0.000018 -0.000005 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96014216 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10134805D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012113 -0.000062230 -0.000086747 2 6 0.000049269 0.000042809 0.000034049 3 6 -0.000085504 0.000110705 -0.000237354 4 6 0.000161250 0.000012084 -0.000302582 5 6 0.000109880 -0.000425543 0.000468454 6 6 -0.000412575 0.000517269 0.000212828 7 1 -0.000023458 -0.000010917 -0.000009828 8 1 0.000070568 -0.000017354 0.000144133 9 1 0.000003478 0.000000550 -0.000013653 10 1 -0.000005517 0.000041966 0.000048490 11 1 -0.000108118 0.000018662 -0.000278526 12 1 0.000037230 0.000064270 0.000024146 13 6 -0.000114803 -0.000074578 -0.000171067 14 1 0.000086208 0.000002231 0.000048662 15 1 0.000101894 0.000002502 -0.000074671 16 1 -0.000041171 0.000004395 0.000118069 17 6 0.000495813 -0.000171867 -0.000347305 18 1 0.000012484 -0.000002068 -0.000038327 19 1 -0.000456837 0.000068466 0.000261069 20 1 0.000060273 0.000017048 0.000033362 21 6 0.000078648 -0.000069082 0.000353064 22 1 -0.000187400 0.000316438 0.000164417 23 1 -0.000159243 -0.000228290 -0.000124991 24 1 0.000285929 0.000006537 -0.000174152 25 6 -0.000016174 0.000000990 -0.000041352 26 1 -0.000020462 0.000015634 -0.000005906 27 1 -0.000005148 -0.000026135 0.000035484 28 6 0.000031220 0.000131093 0.000095905 29 1 -0.000006419 -0.000011090 0.000021775 30 1 -0.000011752 0.000007247 -0.000067360 31 6 -0.000094297 -0.000099800 -0.000101666 32 1 0.000004533 0.000021637 0.000018255 33 6 0.000034546 -0.000030873 -0.000004612 34 6 -0.000059695 0.000048529 -0.000042117 35 1 0.000265216 -0.000051660 -0.000171236 36 1 -0.000199479 -0.000143081 -0.000074514 37 1 0.000039742 0.000024519 0.000358193 38 6 -0.000061646 0.000322068 0.000206960 39 1 -0.000010278 -0.000061514 -0.000024244 40 7 0.001761270 -0.000910744 0.001512424 41 1 -0.000250598 -0.000579306 -0.000546467 42 1 -0.000084413 0.000279367 -0.000904005 43 1 -0.001641888 0.001127493 0.000006656 44 1 0.000236738 0.000005089 -0.000075321 45 1 -0.000015063 -0.000028447 -0.000221581 46 6 -0.000111092 -0.000001490 -0.000353018 47 1 0.000057119 -0.000000606 0.000239301 48 1 -0.000015974 0.000003023 0.000022772 49 6 0.000208269 0.000035077 0.000210004 50 6 0.000060982 -0.000319648 -0.000180160 51 1 -0.000046543 -0.000037206 0.000035605 52 1 -0.000072366 0.000105386 -0.000025073 53 1 0.000024251 0.000075309 -0.000082224 54 6 -0.000106326 0.000195623 0.000016095 55 1 -0.000018082 0.000023054 -0.000046723 56 6 0.000145272 -0.000237015 0.000092444 57 1 -0.000051284 -0.000025932 0.000041467 58 1 -0.000010550 -0.000038572 0.000023530 59 17 0.000094183 0.000017976 -0.000020826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761270 RMS 0.000296434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13369 NET REACTION COORDINATE UP TO THIS POINT = 26.14269 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.707262 0.144763 0.325464 2 6 0 -2.059341 0.275094 -0.679734 3 6 0 -2.301130 -0.956815 -0.202980 4 6 0 -3.185252 -1.905347 -0.975505 5 6 0 -4.604757 -2.072459 -0.374374 6 6 0 -5.436677 -0.836070 -0.568946 7 1 0 -2.511496 0.528734 -1.640315 8 1 0 -3.281628 -1.569463 -2.012883 9 1 0 -2.722622 -2.898822 -1.008197 10 1 0 -5.080554 -2.919913 -0.885379 11 1 0 -4.522762 -2.345629 0.681593 12 1 0 -5.725553 -0.640055 -1.604427 13 6 0 -6.412776 1.401013 -0.104268 14 1 0 -6.747073 1.359830 -1.142921 15 1 0 -7.268092 1.632383 0.540914 16 1 0 -5.729547 2.252207 -0.009419 17 6 0 -5.292076 0.111181 1.767136 18 1 0 -4.516099 0.865289 1.934444 19 1 0 -6.125274 0.378461 2.427381 20 1 0 -4.882610 -0.847891 2.082974 21 6 0 -1.720939 -1.513908 1.067946 22 1 0 -1.061419 -2.359810 0.845285 23 1 0 -1.141779 -0.782000 1.628982 24 1 0 -2.498573 -1.899301 1.736981 25 6 0 -1.202920 1.356018 -0.096256 26 1 0 -1.808284 2.265082 0.016402 27 1 0 -0.847232 1.098567 0.904416 28 6 0 0.011730 1.683648 -0.989897 29 1 0 0.644295 0.794757 -1.057713 30 1 0 -0.344715 1.884493 -2.008307 31 6 0 1.906253 2.784620 0.245376 32 1 0 2.391552 3.717086 0.535106 33 6 0 0.795908 2.877842 -0.501657 34 6 0 0.244648 4.218847 -0.903145 35 1 0 -0.788447 4.351583 -0.560452 36 1 0 0.837543 5.038724 -0.492952 37 1 0 0.229507 4.324737 -1.993859 38 6 0 2.598144 1.544475 0.723258 39 1 0 2.014393 0.645984 0.501366 40 7 0 -8.075214 -1.942698 0.254603 41 1 0 -8.260821 -2.568079 -0.530912 42 1 0 -7.980989 -2.498046 1.104483 43 1 0 -8.860647 -1.297304 0.359759 44 1 0 -7.160239 -1.390205 0.072160 45 1 0 2.688667 1.592838 1.815410 46 6 0 4.002512 1.393695 0.106038 47 1 0 3.905190 1.355490 -0.982843 48 1 0 4.584662 2.295737 0.337425 49 6 0 4.756419 0.181605 0.593560 50 6 0 5.175254 0.208709 2.035895 51 1 0 4.309790 0.147893 2.704781 52 1 0 5.856230 -0.599328 2.302030 53 1 0 5.680818 1.153864 2.260701 54 6 0 5.014829 -0.824482 -0.257981 55 1 0 4.694348 -0.717563 -1.292349 56 6 0 5.723786 -2.093800 0.047360 57 1 0 5.175681 -2.956902 -0.332514 58 1 0 5.914024 -2.240029 1.108237 59 17 0 7.341961 -2.166191 -0.773929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630617 0.0664303 0.0595335 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.4706954266 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000035 -0.000042 -0.000012 Rot= 1.000000 -0.000019 0.000002 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96014865 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10122844D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033496 0.000168329 0.000139931 2 6 -0.000030225 0.000049197 -0.000093891 3 6 0.000096646 0.000004807 0.000256198 4 6 -0.000119619 -0.000059606 0.000163008 5 6 -0.000145966 0.000346173 -0.000372319 6 6 0.000310750 -0.000515368 -0.000211233 7 1 0.000011039 0.000020794 0.000037668 8 1 -0.000041731 -0.000009779 -0.000049385 9 1 -0.000000010 -0.000009001 -0.000006136 10 1 -0.000045420 -0.000038460 -0.000053701 11 1 0.000089763 -0.000042504 0.000232307 12 1 -0.000027315 0.000002586 -0.000027771 13 6 0.000206405 0.000198145 0.000288739 14 1 0.000038325 0.000058958 -0.000055910 15 1 0.000024990 -0.000129931 -0.000149213 16 1 -0.000188326 -0.000094765 -0.000035690 17 6 -0.000491897 0.000093939 0.000311154 18 1 -0.000008477 0.000066014 -0.000021043 19 1 0.000367410 -0.000034993 -0.000161827 20 1 0.000065360 -0.000019809 0.000001731 21 6 -0.000240998 0.000124361 -0.000394673 22 1 0.000217110 -0.000179294 -0.000102496 23 1 0.000134291 0.000262338 0.000131302 24 1 -0.000246395 -0.000108506 0.000201859 25 6 -0.000021766 0.000147371 -0.000035155 26 1 0.000022000 -0.000041038 0.000009371 27 1 -0.000001191 -0.000001214 -0.000024244 28 6 -0.000064484 -0.000164477 -0.000003953 29 1 -0.000007861 0.000018164 -0.000023082 30 1 0.000008153 0.000008136 0.000053273 31 6 0.000090223 0.000096280 0.000024233 32 1 -0.000027032 -0.000022441 0.000015505 33 6 -0.000099696 0.000026300 -0.000025156 34 6 0.000085280 0.000098252 0.000156746 35 1 -0.000079748 -0.000040908 -0.000042611 36 1 -0.000048101 0.000007398 0.000067185 37 1 0.000029685 -0.000024155 -0.000180887 38 6 0.000086634 -0.000199115 -0.000143079 39 1 0.000024459 0.000058426 -0.000004049 40 7 -0.001397422 0.000360231 -0.000881149 41 1 0.000155552 0.000530863 0.000447014 42 1 0.000053775 -0.000060588 0.000458429 43 1 0.001407748 -0.000936853 -0.000114933 44 1 -0.000207711 0.000017731 0.000090271 45 1 -0.000020195 0.000038908 0.000140833 46 6 0.000123306 -0.000047816 0.000172340 47 1 -0.000049282 -0.000018106 -0.000126934 48 1 -0.000007133 -0.000000300 0.000010461 49 6 -0.000129744 -0.000033145 -0.000189366 50 6 0.000033037 0.000187407 0.000153435 51 1 0.000024232 0.000018132 -0.000020336 52 1 0.000052649 -0.000019375 0.000009771 53 1 -0.000045715 -0.000074492 0.000031431 54 6 0.000108518 -0.000169803 -0.000025842 55 1 0.000008663 -0.000011246 0.000010122 56 6 -0.000055842 0.000136308 -0.000090844 57 1 0.000016053 -0.000003409 -0.000019918 58 1 0.000016545 0.000000043 0.000030496 59 17 -0.000025802 -0.000035093 0.000042015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407748 RMS 0.000229392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13449 NET REACTION COORDINATE UP TO THIS POINT = 26.27719 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.707416 0.144681 0.325700 2 6 0 -2.059996 0.276015 -0.679642 3 6 0 -2.301790 -0.955780 -0.202219 4 6 0 -3.185192 -1.905433 -0.975019 5 6 0 -4.604884 -2.071894 -0.375336 6 6 0 -5.435334 -0.836164 -0.569547 7 1 0 -2.512499 0.530265 -1.639701 8 1 0 -3.280841 -1.570729 -2.013034 9 1 0 -2.722055 -2.898870 -1.006565 10 1 0 -5.080823 -2.919619 -0.886199 11 1 0 -4.521963 -2.345167 0.681420 12 1 0 -5.725126 -0.639703 -1.604749 13 6 0 -6.413319 1.400804 -0.103415 14 1 0 -6.745062 1.361057 -1.143107 15 1 0 -7.270874 1.629269 0.539573 16 1 0 -5.732117 2.252606 -0.006296 17 6 0 -5.293672 0.112448 1.768251 18 1 0 -4.527890 0.877417 1.937933 19 1 0 -6.129146 0.367675 2.428970 20 1 0 -4.870537 -0.842353 2.081173 21 6 0 -1.721011 -1.513005 1.067532 22 1 0 -1.037262 -2.339749 0.841587 23 1 0 -1.165332 -0.772639 1.642878 24 1 0 -2.495715 -1.925691 1.724882 25 6 0 -1.202295 1.356223 -0.096287 26 1 0 -1.806506 2.265589 0.018551 27 1 0 -0.844907 1.097220 0.903365 28 6 0 0.011460 1.683573 -0.990677 29 1 0 0.643981 0.794883 -1.060752 30 1 0 -0.345905 1.886183 -2.008276 31 6 0 1.906046 2.784381 0.245939 32 1 0 2.390164 3.716757 0.537658 33 6 0 0.795393 2.877789 -0.501008 34 6 0 0.244767 4.218871 -0.903538 35 1 0 -0.796681 4.342575 -0.583305 36 1 0 0.822989 5.039381 -0.474620 37 1 0 0.252469 4.331390 -1.994106 38 6 0 2.598597 1.543545 0.722530 39 1 0 2.014980 0.645604 0.499328 40 7 0 -8.075470 -1.944447 0.254237 41 1 0 -8.259764 -2.569692 -0.528923 42 1 0 -7.982581 -2.495161 1.108424 43 1 0 -8.854282 -1.297303 0.356468 44 1 0 -7.160979 -1.392430 0.072795 45 1 0 2.688023 1.591639 1.815279 46 6 0 4.003140 1.393288 0.105730 47 1 0 3.905277 1.355008 -0.983482 48 1 0 4.585005 2.295456 0.337206 49 6 0 4.756736 0.181413 0.593075 50 6 0 5.175585 0.209832 2.036152 51 1 0 4.310027 0.146846 2.704602 52 1 0 5.858502 -0.596911 2.302235 53 1 0 5.678880 1.155686 2.261784 54 6 0 5.015526 -0.824887 -0.258239 55 1 0 4.695225 -0.718240 -1.292653 56 6 0 5.723849 -2.093800 0.047334 57 1 0 5.175732 -2.957017 -0.332365 58 1 0 5.914428 -2.239716 1.108340 59 17 0 7.341929 -2.166847 -0.773819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630314 0.0664257 0.0595300 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.4353238702 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000036 0.000052 0.000006 Rot= 1.000000 -0.000008 0.000004 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015502 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99633846D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157379 -0.000308289 -0.000085724 2 6 0.000009878 -0.000003108 0.000212419 3 6 -0.000237681 0.000045218 -0.000315200 4 6 0.000154061 0.000043191 -0.000127482 5 6 0.000245818 -0.000373682 0.000387067 6 6 -0.000441681 0.000680609 0.000372530 7 1 -0.000032784 -0.000026252 -0.000060808 8 1 0.000031607 -0.000005248 0.000050835 9 1 -0.000041490 0.000063038 0.000030661 10 1 0.000020362 0.000048234 0.000016215 11 1 -0.000109050 0.000059247 -0.000259288 12 1 0.000049387 0.000020935 -0.000005638 13 6 -0.000101308 -0.000134947 -0.000168533 14 1 0.000022023 0.000019310 0.000019299 15 1 -0.000019339 -0.000035780 -0.000051586 16 1 0.000040751 0.000162948 0.000093364 17 6 0.000659585 -0.000167112 -0.000159228 18 1 -0.000246361 -0.000328570 -0.000103414 19 1 -0.000184918 -0.000006876 0.000087658 20 1 -0.000166067 0.000385882 -0.000018917 21 6 0.000283237 0.000018340 0.000391831 22 1 -0.000191026 0.000152037 0.000073364 23 1 -0.000141617 -0.000208487 -0.000125006 24 1 0.000173305 0.000067021 -0.000175071 25 6 -0.000028693 -0.000138746 0.000061526 26 1 -0.000033184 0.000034273 -0.000026474 27 1 -0.000040536 -0.000007697 -0.000003936 28 6 0.000061205 0.000207807 -0.000033362 29 1 -0.000000962 -0.000000376 0.000044915 30 1 -0.000008141 0.000024150 -0.000055949 31 6 -0.000113758 -0.000112802 -0.000020534 32 1 0.000013976 0.000009395 0.000001565 33 6 0.000166135 -0.000069946 0.000065331 34 6 -0.000146793 -0.000164871 -0.000144158 35 1 0.000006094 -0.000050158 0.000010615 36 1 0.000096843 0.000071249 0.000001857 37 1 0.000032090 0.000073435 0.000068276 38 6 -0.000032315 0.000223631 0.000158569 39 1 -0.000050967 -0.000084306 0.000006740 40 7 0.001789282 -0.000493345 0.001102867 41 1 -0.000230309 -0.000688966 -0.000705651 42 1 -0.000070184 0.000086327 -0.000460349 43 1 -0.001655418 0.001107027 0.000131238 44 1 0.000219013 -0.000077994 -0.000082217 45 1 0.000016772 -0.000066551 -0.000169395 46 6 -0.000099008 0.000057114 -0.000181554 47 1 0.000025768 0.000020276 0.000097270 48 1 0.000006167 -0.000003287 -0.000006967 49 6 0.000158941 -0.000021505 0.000177250 50 6 -0.000008669 -0.000246946 -0.000163507 51 1 -0.000002913 -0.000012268 0.000010018 52 1 -0.000056320 0.000070281 -0.000013760 53 1 0.000014666 0.000082868 -0.000049808 54 6 -0.000091188 0.000153979 0.000045230 55 1 -0.000020737 0.000024715 -0.000012361 56 6 0.000123398 -0.000149575 0.000111516 57 1 0.000009833 0.000012773 0.000015643 58 1 -0.000041065 0.000000211 -0.000046563 59 17 0.000056904 -0.000037831 -0.000013226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789282 RMS 0.000278053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14223 NET REACTION COORDINATE UP TO THIS POINT = 26.41942 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.707762 0.144920 0.325340 2 6 0 -2.061027 0.277067 -0.678604 3 6 0 -2.302257 -0.955106 -0.202451 4 6 0 -3.185178 -1.904493 -0.974894 5 6 0 -4.604637 -2.071316 -0.374864 6 6 0 -5.436656 -0.835165 -0.569287 7 1 0 -2.514249 0.531721 -1.638445 8 1 0 -3.280647 -1.570256 -2.013071 9 1 0 -2.722531 -2.897862 -1.005371 10 1 0 -5.080188 -2.918794 -0.886271 11 1 0 -4.523152 -2.344582 0.681209 12 1 0 -5.724953 -0.639141 -1.605027 13 6 0 -6.416372 1.400076 -0.103479 14 1 0 -6.735441 1.366165 -1.147028 15 1 0 -7.283805 1.617491 0.530646 16 1 0 -5.742565 2.256388 0.010137 17 6 0 -5.292933 0.111674 1.766882 18 1 0 -4.521021 0.868821 1.934597 19 1 0 -6.126704 0.374508 2.427416 20 1 0 -4.878882 -0.844975 2.081672 21 6 0 -1.719312 -1.513092 1.066899 22 1 0 -1.021807 -2.327411 0.837617 23 1 0 -1.179487 -0.769286 1.652509 24 1 0 -2.492218 -1.944741 1.714222 25 6 0 -1.202035 1.355986 -0.095238 26 1 0 -1.805429 2.265701 0.022372 27 1 0 -0.842634 1.094981 0.903154 28 6 0 0.010800 1.685070 -0.991548 29 1 0 0.642840 0.796242 -1.063975 30 1 0 -0.348562 1.889554 -2.008192 31 6 0 1.905350 2.783412 0.247173 32 1 0 2.389408 3.715606 0.539945 33 6 0 0.795833 2.877799 -0.500972 34 6 0 0.246540 4.218950 -0.905430 35 1 0 -0.801833 4.335583 -0.604761 36 1 0 0.813008 5.039963 -0.460552 37 1 0 0.275736 4.338808 -1.994915 38 6 0 2.597785 1.542363 0.722477 39 1 0 2.014302 0.644244 0.498159 40 7 0 -8.074832 -1.944344 0.255934 41 1 0 -8.252454 -2.583639 -0.520033 42 1 0 -7.989012 -2.483885 1.117095 43 1 0 -8.861151 -1.297764 0.341988 44 1 0 -7.158869 -1.394024 0.072974 45 1 0 2.687763 1.587702 1.814807 46 6 0 4.002379 1.393055 0.105473 47 1 0 3.905047 1.355119 -0.983608 48 1 0 4.583713 2.295491 0.337188 49 6 0 4.756804 0.181452 0.592878 50 6 0 5.175753 0.208960 2.035287 51 1 0 4.310648 0.144499 2.704251 52 1 0 5.859819 -0.596979 2.300339 53 1 0 5.677946 1.155602 2.261228 54 6 0 5.015630 -0.824698 -0.258470 55 1 0 4.694867 -0.718250 -1.292768 56 6 0 5.724413 -2.093736 0.047257 57 1 0 5.176533 -2.956795 -0.333023 58 1 0 5.913970 -2.239607 1.108225 59 17 0 7.342983 -2.166884 -0.773172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3631171 0.0664166 0.0595231 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.4345106025 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000050 -0.000073 -0.000062 Rot= 1.000000 -0.000016 0.000005 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96015878 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97861533D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262125 0.000535342 0.000090152 2 6 -0.000008357 0.000105739 -0.000143200 3 6 0.000175761 0.000092332 0.000288998 4 6 -0.000076077 -0.000002248 -0.000022546 5 6 -0.000274474 0.000218938 -0.000262290 6 6 0.000376204 -0.000685374 -0.000499164 7 1 0.000017202 0.000024368 0.000061316 8 1 -0.000003323 -0.000031467 0.000064303 9 1 0.000096836 -0.000101699 -0.000051667 10 1 -0.000033295 -0.000007646 -0.000004596 11 1 0.000064325 -0.000052273 0.000189912 12 1 -0.000044549 0.000025319 0.000064463 13 6 0.000116000 0.000088414 0.000413713 14 1 0.000037390 -0.000022407 -0.000123299 15 1 0.000123241 -0.000043339 -0.000096624 16 1 -0.000170720 -0.000137844 -0.000042595 17 6 -0.000626925 0.000083513 0.000069607 18 1 0.000317157 0.000382247 0.000054684 19 1 0.000082314 0.000052007 -0.000003534 20 1 0.000225341 -0.000450446 0.000124909 21 6 -0.000206971 -0.000241780 -0.000045467 22 1 -0.000128483 0.000210022 0.000123894 23 1 -0.000081399 -0.000156312 -0.000128248 24 1 0.000281926 0.000171777 -0.000088007 25 6 0.000181026 0.000153302 -0.000028018 26 1 -0.000001377 -0.000028496 -0.000028598 27 1 -0.000025352 0.000002995 -0.000014671 28 6 -0.000179869 -0.000134039 0.000003202 29 1 -0.000001079 -0.000032983 0.000000098 30 1 0.000034597 0.000003104 0.000019398 31 6 0.000019629 0.000106722 0.000106162 32 1 -0.000011656 -0.000040158 -0.000001786 33 6 -0.000173428 0.000078166 -0.000018382 34 6 0.000060792 0.000223964 0.000109343 35 1 0.000248799 -0.000039364 -0.000050329 36 1 -0.000112581 -0.000209372 -0.000119452 37 1 -0.000095698 -0.000016707 0.000073398 38 6 -0.000060966 -0.000203721 -0.000134910 39 1 0.000028315 0.000072682 -0.000018476 40 7 -0.001138825 0.000183741 -0.000587363 41 1 0.000159047 0.000465367 0.000403910 42 1 0.000067906 -0.000025956 0.000243916 43 1 0.001163099 -0.000742123 -0.000117915 44 1 -0.000225366 0.000096997 0.000026684 45 1 -0.000010955 0.000083091 0.000132532 46 6 0.000014437 0.000007423 0.000000470 47 1 -0.000017511 -0.000011436 -0.000011866 48 1 0.000011258 0.000007899 0.000018858 49 6 -0.000041970 -0.000026821 -0.000129342 50 6 0.000084311 0.000092566 0.000132199 51 1 0.000008800 -0.000012644 -0.000007648 52 1 -0.000006845 0.000031482 0.000021669 53 1 -0.000031296 -0.000060211 -0.000013668 54 6 0.000034572 -0.000071721 -0.000054667 55 1 0.000009933 0.000013195 -0.000014370 56 6 -0.000017424 0.000040301 -0.000112593 57 1 -0.000002146 -0.000013555 0.000023828 58 1 0.000032664 -0.000045857 0.000076846 59 17 -0.000001840 -0.000005018 0.000036825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163099 RMS 0.000211643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13915 NET REACTION COORDINATE UP TO THIS POINT = 26.55857 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.711377 0.143513 0.326376 2 6 0 -2.060660 0.279848 -0.677444 3 6 0 -2.301587 -0.952593 -0.201533 4 6 0 -3.184479 -1.902285 -0.975013 5 6 0 -4.604248 -2.070781 -0.375042 6 6 0 -5.436413 -0.835716 -0.569663 7 1 0 -2.515091 0.535752 -1.636242 8 1 0 -3.280555 -1.566317 -2.012384 9 1 0 -2.720054 -2.895303 -1.008081 10 1 0 -5.079151 -2.919046 -0.885845 11 1 0 -4.521473 -2.343351 0.681590 12 1 0 -5.725094 -0.638966 -1.604957 13 6 0 -6.421425 1.397620 -0.101123 14 1 0 -6.728067 1.368106 -1.148924 15 1 0 -7.296752 1.607094 0.524854 16 1 0 -5.753536 2.256435 0.025530 17 6 0 -5.296316 0.110655 1.768498 18 1 0 -4.509614 0.855535 1.929863 19 1 0 -6.123453 0.392384 2.428789 20 1 0 -4.897433 -0.851967 2.088665 21 6 0 -1.718704 -1.511989 1.066543 22 1 0 -1.029945 -2.332947 0.837700 23 1 0 -1.169189 -0.771836 1.646503 24 1 0 -2.491728 -1.932840 1.719277 25 6 0 -1.200406 1.358210 -0.094879 26 1 0 -1.803229 2.268197 0.023375 27 1 0 -0.840114 1.096688 0.902944 28 6 0 0.010567 1.686174 -0.992913 29 1 0 0.642175 0.796960 -1.066353 30 1 0 -0.349490 1.891587 -2.008998 31 6 0 1.905093 2.783120 0.247193 32 1 0 2.389455 3.714635 0.541040 33 6 0 0.796364 2.878440 -0.502132 34 6 0 0.248822 4.219981 -0.906599 35 1 0 -0.798359 4.338125 -0.603998 36 1 0 0.817561 5.039747 -0.463725 37 1 0 0.275280 4.339275 -1.996156 38 6 0 2.596819 1.541172 0.721796 39 1 0 2.013436 0.643693 0.495749 40 7 0 -8.075382 -1.947326 0.253421 41 1 0 -8.244884 -2.594227 -0.516689 42 1 0 -7.995938 -2.474657 1.123259 43 1 0 -8.859221 -1.299531 0.324516 44 1 0 -7.159936 -1.396693 0.072310 45 1 0 2.685777 1.586309 1.814643 46 6 0 4.002103 1.392678 0.105669 47 1 0 3.905182 1.355204 -0.983408 48 1 0 4.582594 2.295460 0.338270 49 6 0 4.757706 0.181322 0.592698 50 6 0 5.178533 0.209853 2.034952 51 1 0 4.314030 0.147193 2.704880 52 1 0 5.861639 -0.596621 2.300495 53 1 0 5.682364 1.156032 2.258799 54 6 0 5.016514 -0.825133 -0.258311 55 1 0 4.695190 -0.719082 -1.292539 56 6 0 5.725595 -2.094048 0.048143 57 1 0 5.177098 -2.957450 -0.330609 58 1 0 5.916002 -2.239470 1.109169 59 17 0 7.343199 -2.168274 -0.773082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630184 0.0663931 0.0595028 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.2766458477 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000038 0.000051 -0.000005 Rot= 1.000000 0.000007 0.000004 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016393 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97990365D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217646 -0.000449746 -0.000062467 2 6 -0.000045078 -0.000007585 0.000035761 3 6 -0.000136415 -0.000113303 -0.000231632 4 6 0.000041717 -0.000021061 0.000068987 5 6 0.000275062 -0.000063674 0.000074183 6 6 -0.000265923 0.000432063 0.000424957 7 1 -0.000005429 -0.000048750 -0.000029982 8 1 -0.000020506 0.000005273 -0.000062707 9 1 -0.000116153 0.000182187 0.000067516 10 1 0.000019262 0.000016174 -0.000015724 11 1 -0.000037964 0.000007634 -0.000085292 12 1 0.000012611 0.000018999 -0.000076740 13 6 -0.000008756 0.000090378 -0.000136540 14 1 -0.000042966 0.000104503 0.000160414 15 1 0.000097951 -0.000095448 -0.000123191 16 1 -0.000062582 -0.000018905 -0.000063344 17 6 0.000353397 -0.000088695 -0.000060041 18 1 -0.000161961 -0.000121784 -0.000002434 19 1 -0.000124008 0.000013358 0.000052527 20 1 -0.000062149 0.000165683 -0.000078714 21 6 0.000010623 0.000075801 -0.000155087 22 1 0.000079822 -0.000137636 -0.000026334 23 1 0.000136020 0.000207569 0.000127773 24 1 -0.000188091 -0.000101352 0.000187081 25 6 -0.000156862 -0.000013211 -0.000028906 26 1 -0.000002592 -0.000021727 0.000012280 27 1 0.000023229 0.000024309 0.000046570 28 6 0.000180296 0.000011135 0.000029583 29 1 -0.000038150 0.000044081 -0.000004261 30 1 -0.000030806 -0.000023240 -0.000026642 31 6 0.000001683 -0.000103270 -0.000037486 32 1 0.000029389 0.000051513 0.000003786 33 6 0.000101791 -0.000046738 -0.000006137 34 6 -0.000023956 -0.000003951 -0.000092787 35 1 -0.000037288 0.000058651 0.000060642 36 1 0.000036316 0.000089651 0.000035647 37 1 -0.000020893 -0.000051763 0.000029791 38 6 0.000057662 0.000057730 0.000136886 39 1 -0.000024706 -0.000045648 0.000020955 40 7 0.000502618 -0.000052468 0.000294304 41 1 -0.000043178 -0.000209311 -0.000026858 42 1 -0.000044055 -0.000024427 -0.000277809 43 1 -0.000566417 0.000241704 0.000035039 44 1 0.000147923 -0.000002342 -0.000051764 45 1 -0.000013143 -0.000048461 -0.000126620 46 6 0.000047114 -0.000047218 0.000093781 47 1 -0.000001695 -0.000007419 -0.000054223 48 1 0.000007705 -0.000012332 -0.000013813 49 6 -0.000037573 0.000028977 0.000077436 50 6 -0.000085521 0.000083106 -0.000060577 51 1 0.000016365 0.000038323 -0.000007315 52 1 0.000039237 -0.000012935 -0.000015952 53 1 -0.000034874 -0.000017318 0.000025781 54 6 0.000010737 -0.000064180 0.000003590 55 1 0.000020879 -0.000043025 0.000019048 56 6 -0.000128805 0.000021329 -0.000029094 57 1 0.000006547 0.000016827 -0.000007446 58 1 -0.000019690 0.000040994 -0.000002455 59 17 0.000114584 -0.000009031 -0.000043944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566417 RMS 0.000122196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13379 NET REACTION COORDINATE UP TO THIS POINT = 26.69235 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.711928 0.143533 0.326831 2 6 0 -2.060269 0.279246 -0.679296 3 6 0 -2.301673 -0.953005 -0.203012 4 6 0 -3.185473 -1.901137 -0.975338 5 6 0 -4.603911 -2.069634 -0.374317 6 6 0 -5.438122 -0.835098 -0.568339 7 1 0 -2.513224 0.533757 -1.639223 8 1 0 -3.282488 -1.565748 -2.013142 9 1 0 -2.722702 -2.894084 -1.007530 10 1 0 -5.078255 -2.918078 -0.885187 11 1 0 -4.521000 -2.342239 0.681919 12 1 0 -5.725711 -0.638735 -1.604241 13 6 0 -6.423589 1.397568 -0.100965 14 1 0 -6.734030 1.368552 -1.146988 15 1 0 -7.297811 1.605370 0.526812 16 1 0 -5.756412 2.257059 0.023484 17 6 0 -5.296851 0.110369 1.768591 18 1 0 -4.500555 0.844944 1.928529 19 1 0 -6.121659 0.405144 2.427226 20 1 0 -4.911722 -0.856627 2.091282 21 6 0 -1.719972 -1.510192 1.067219 22 1 0 -1.054264 -2.351709 0.842649 23 1 0 -1.145872 -0.775742 1.631701 24 1 0 -2.496512 -1.902941 1.734644 25 6 0 -1.201302 1.358532 -0.096089 26 1 0 -1.804607 2.268291 0.020751 27 1 0 -0.842404 1.098784 0.902996 28 6 0 0.011918 1.686341 -0.992146 29 1 0 0.643039 0.797016 -1.064488 30 1 0 -0.347396 1.890601 -2.008959 31 6 0 1.907225 2.782832 0.246507 32 1 0 2.392700 3.714388 0.539124 33 6 0 0.797926 2.878757 -0.501813 34 6 0 0.250159 4.220958 -0.905115 35 1 0 -0.791725 4.346492 -0.587952 36 1 0 0.828599 5.040370 -0.473996 37 1 0 0.262282 4.334583 -1.995011 38 6 0 2.598363 1.540968 0.721501 39 1 0 2.014694 0.643259 0.496067 40 7 0 -8.074911 -1.950515 0.253152 41 1 0 -8.243800 -2.598445 -0.517247 42 1 0 -7.992983 -2.480640 1.120360 43 1 0 -8.863775 -1.306235 0.326421 44 1 0 -7.159941 -1.397783 0.071398 45 1 0 2.687328 1.585530 1.813778 46 6 0 4.002990 1.391745 0.104842 47 1 0 3.905563 1.353606 -0.984366 48 1 0 4.584031 2.294442 0.336430 49 6 0 4.757371 0.180686 0.592602 50 6 0 5.176499 0.210323 2.035118 51 1 0 4.311285 0.150983 2.704248 52 1 0 5.857602 -0.597751 2.302080 53 1 0 5.682361 1.155365 2.259052 54 6 0 5.016256 -0.825905 -0.258383 55 1 0 4.695934 -0.719995 -1.292814 56 6 0 5.724595 -2.094678 0.047225 57 1 0 5.177064 -2.957735 -0.333506 58 1 0 5.913986 -2.240690 1.108387 59 17 0 7.344311 -2.167430 -0.772467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630154 0.0663823 0.0594933 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.2180958325 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000099 -0.000062 0.000004 Rot= 1.000000 0.000017 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016090 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99928627D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360697 0.000787085 0.000197690 2 6 0.000120137 0.000064934 0.000022484 3 6 0.000231461 0.000363960 0.000342480 4 6 -0.000132574 -0.000002292 -0.000174029 5 6 -0.000377496 0.000103216 -0.000043571 6 6 0.000392039 -0.000687491 -0.000646436 7 1 0.000003862 0.000033784 0.000028735 8 1 0.000041814 -0.000032860 0.000142114 9 1 0.000166564 -0.000262016 -0.000090884 10 1 -0.000074379 -0.000028143 -0.000005512 11 1 0.000057158 -0.000060203 0.000135101 12 1 -0.000059467 0.000026758 0.000088367 13 6 0.000110832 -0.000174388 0.000463791 14 1 0.000036268 -0.000119498 -0.000300395 15 1 0.000075201 0.000051452 0.000004895 16 1 -0.000012309 0.000036710 0.000039039 17 6 -0.000363016 0.000183809 0.000256257 18 1 -0.000052217 -0.000016274 -0.000041450 19 1 0.000310200 -0.000166698 -0.000135033 20 1 0.000079495 -0.000010071 0.000073177 21 6 -0.000068426 -0.000106538 0.000057064 22 1 -0.000070008 0.000169980 0.000036834 23 1 -0.000145570 -0.000139977 -0.000150028 24 1 0.000126887 0.000105141 -0.000164805 25 6 0.000214272 0.000011739 0.000036341 26 1 -0.000038245 0.000010519 -0.000062424 27 1 -0.000092880 -0.000016915 -0.000106434 28 6 -0.000310434 0.000116090 -0.000076038 29 1 0.000064900 -0.000083252 0.000038634 30 1 0.000076092 0.000020227 0.000072268 31 6 0.000029452 0.000146031 0.000031129 32 1 -0.000023050 -0.000065852 -0.000003598 33 6 -0.000151419 -0.000010976 -0.000021332 34 6 0.000222752 -0.000078688 0.000230494 35 1 -0.000151159 -0.000088210 0.000025171 36 1 0.000051169 0.000001580 0.000012973 37 1 -0.000042001 0.000045255 -0.000259712 38 6 -0.000143930 -0.000166204 -0.000238856 39 1 0.000012960 0.000079795 -0.000015093 40 7 -0.000651008 0.000228664 -0.000605971 41 1 0.000103667 0.000355924 0.000235871 42 1 0.000034303 -0.000053015 0.000349277 43 1 0.000803291 -0.000551470 -0.000043384 44 1 -0.000261408 -0.000004883 0.000035532 45 1 0.000039712 0.000083956 0.000229365 46 6 -0.000028834 0.000131193 -0.000158901 47 1 0.000001647 0.000000599 0.000076164 48 1 0.000009996 -0.000010566 0.000006833 49 6 0.000078959 -0.000074458 -0.000044080 50 6 0.000194672 -0.000231731 0.000029595 51 1 -0.000035438 -0.000053201 0.000012115 52 1 -0.000090189 0.000109636 0.000015460 53 1 0.000000434 0.000017203 -0.000073761 54 6 -0.000042312 0.000120987 -0.000012023 55 1 -0.000060362 0.000087936 -0.000032467 56 6 0.000301413 -0.000112689 0.000096385 57 1 0.000024104 -0.000021146 0.000007687 58 1 0.000011634 -0.000051589 -0.000032236 59 17 -0.000188521 -0.000012870 0.000109129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803291 RMS 0.000194327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 26.83363 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.713965 0.142678 0.327389 2 6 0 -2.060947 0.281787 -0.678988 3 6 0 -2.302386 -0.950179 -0.202348 4 6 0 -3.185419 -1.900376 -0.975864 5 6 0 -4.604616 -2.070404 -0.374794 6 6 0 -5.438151 -0.836158 -0.568975 7 1 0 -2.513703 0.535976 -1.639103 8 1 0 -3.282363 -1.563372 -2.012650 9 1 0 -2.720343 -2.893090 -1.010244 10 1 0 -5.079052 -2.919075 -0.885385 11 1 0 -4.520649 -2.343293 0.681638 12 1 0 -5.727449 -0.639297 -1.604108 13 6 0 -6.423405 1.396733 -0.100651 14 1 0 -6.743865 1.360859 -1.144139 15 1 0 -7.288783 1.616024 0.534785 16 1 0 -5.749128 2.252727 0.010125 17 6 0 -5.299177 0.109223 1.769386 18 1 0 -4.512744 0.853255 1.932054 19 1 0 -6.126501 0.389801 2.429709 20 1 0 -4.901068 -0.853621 2.088764 21 6 0 -1.721668 -1.507933 1.067264 22 1 0 -1.061728 -2.353674 0.843371 23 1 0 -1.141901 -0.775456 1.627892 24 1 0 -2.499476 -1.893379 1.737007 25 6 0 -1.203008 1.361583 -0.096454 26 1 0 -1.806989 2.271421 0.016583 27 1 0 -0.846563 1.103363 0.903552 28 6 0 0.010653 1.686894 -0.991642 29 1 0 0.641676 0.796752 -1.060569 30 1 0 -0.346055 1.889493 -2.009382 31 6 0 1.907314 2.783429 0.244639 32 1 0 2.393402 3.714860 0.535963 33 6 0 0.797217 2.878843 -0.502702 34 6 0 0.248600 4.220851 -0.904618 35 1 0 -0.788075 4.351389 -0.570702 36 1 0 0.837392 5.040231 -0.487270 37 1 0 0.241975 4.328844 -1.995876 38 6 0 2.598335 1.541718 0.721120 39 1 0 2.014472 0.644145 0.496740 40 7 0 -8.074384 -1.952560 0.252039 41 1 0 -8.250194 -2.587110 -0.526586 42 1 0 -7.984844 -2.495170 1.111228 43 1 0 -8.859885 -1.309222 0.342838 44 1 0 -7.161529 -1.397682 0.071476 45 1 0 2.687615 1.588880 1.813982 46 6 0 4.003810 1.392081 0.105408 47 1 0 3.907323 1.353996 -0.983612 48 1 0 4.584895 2.294520 0.337719 49 6 0 4.759122 0.180445 0.592911 50 6 0 5.180354 0.208696 2.034778 51 1 0 4.315621 0.149919 2.704881 52 1 0 5.860496 -0.599637 2.301415 53 1 0 5.687438 1.153624 2.257181 54 6 0 5.017868 -0.826022 -0.258053 55 1 0 4.696026 -0.719730 -1.292166 56 6 0 5.727578 -2.095027 0.048622 57 1 0 5.179356 -2.958553 -0.330298 58 1 0 5.917557 -2.240397 1.109579 59 17 0 7.344685 -2.169038 -0.772347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3629030 0.0663612 0.0594734 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.1154904845 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000023 0.000038 0.000007 Rot= 1.000000 0.000002 -0.000003 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016129 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10009302D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243976 -0.000577248 -0.000230973 2 6 -0.000171578 -0.000080250 -0.000179168 3 6 -0.000236609 -0.000405538 -0.000271671 4 6 0.000149147 0.000092762 0.000267934 5 6 0.000273351 -0.000078867 -0.000003531 6 6 -0.000305606 0.000498646 0.000539665 7 1 -0.000003856 -0.000011567 0.000013693 8 1 -0.000064843 0.000020277 -0.000166667 9 1 -0.000118995 0.000234039 0.000083151 10 1 0.000029080 0.000013894 -0.000029812 11 1 -0.000047202 0.000035497 -0.000072872 12 1 0.000045897 -0.000004304 -0.000074302 13 6 0.000110191 0.000136990 -0.000256056 14 1 0.000025095 0.000125169 0.000137421 15 1 -0.000148570 -0.000098657 0.000011719 16 1 -0.000031138 0.000026290 -0.000048095 17 6 0.000091518 -0.000239021 -0.000079028 18 1 0.000089781 0.000162152 0.000022628 19 1 -0.000187054 0.000083476 0.000075361 20 1 0.000049483 -0.000025153 -0.000019910 21 6 -0.000028682 0.000120100 0.000137831 22 1 0.000031874 -0.000022809 0.000017790 23 1 -0.000035650 -0.000027040 0.000061030 24 1 0.000079208 -0.000017499 0.000002642 25 6 -0.000156442 0.000114391 -0.000081438 26 1 0.000015718 -0.000002389 0.000052929 27 1 0.000048354 0.000036474 0.000080787 28 6 0.000250738 -0.000298950 0.000089818 29 1 -0.000097622 0.000094752 -0.000036175 30 1 -0.000075228 -0.000008511 -0.000054127 31 6 0.000067914 -0.000123503 -0.000023259 32 1 0.000007191 0.000044312 0.000002316 33 6 0.000135245 0.000213173 0.000052777 34 6 -0.000188036 0.000094329 -0.000109887 35 1 0.000198522 -0.000015707 -0.000064631 36 1 -0.000098139 -0.000053039 -0.000026274 37 1 0.000082935 0.000012830 0.000230528 38 6 0.000179771 0.000140310 0.000153332 39 1 0.000005255 -0.000051654 0.000014749 40 7 0.000326095 -0.000206850 0.000424345 41 1 -0.000069903 -0.000248995 -0.000277297 42 1 0.000005477 -0.000043424 -0.000076637 43 1 -0.000459137 0.000337244 -0.000008270 44 1 0.000184621 0.000074889 -0.000067789 45 1 -0.000058227 -0.000065087 -0.000194688 46 6 0.000069054 -0.000191162 0.000187640 47 1 -0.000019766 0.000005000 -0.000095475 48 1 -0.000012122 0.000019719 -0.000009673 49 6 -0.000095510 0.000004951 -0.000043420 50 6 -0.000198367 0.000363305 0.000059410 51 1 0.000058045 0.000057050 -0.000021766 52 1 0.000126251 -0.000100939 -0.000020135 53 1 -0.000059793 -0.000086082 0.000069126 54 6 0.000066395 -0.000205705 0.000001189 55 1 0.000081656 -0.000117535 0.000048213 56 6 -0.000417685 0.000164943 -0.000199913 57 1 -0.000026549 0.000033195 0.000019497 58 1 0.000004332 0.000038029 0.000088016 59 17 0.000280135 0.000009297 -0.000102600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577248 RMS 0.000156620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13484 NET REACTION COORDINATE UP TO THIS POINT = 26.96846 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.713307 0.142938 0.327470 2 6 0 -2.061824 0.281324 -0.680723 3 6 0 -2.303527 -0.950455 -0.203106 4 6 0 -3.185873 -1.899601 -0.975432 5 6 0 -4.604684 -2.069949 -0.374969 6 6 0 -5.439649 -0.835727 -0.567940 7 1 0 -2.513930 0.534929 -1.641187 8 1 0 -3.283254 -1.564375 -2.013386 9 1 0 -2.721585 -2.892083 -1.007840 10 1 0 -5.078316 -2.918225 -0.886917 11 1 0 -4.522068 -2.343823 0.680956 12 1 0 -5.728047 -0.639563 -1.603578 13 6 0 -6.423798 1.397549 -0.100282 14 1 0 -6.753434 1.359190 -1.140286 15 1 0 -7.283945 1.620167 0.542257 16 1 0 -5.746309 2.252421 0.000700 17 6 0 -5.299416 0.109717 1.769595 18 1 0 -4.532326 0.873259 1.939778 19 1 0 -6.136013 0.366338 2.429685 20 1 0 -4.878829 -0.845728 2.082753 21 6 0 -1.722990 -1.505927 1.068358 22 1 0 -1.047610 -2.339772 0.844834 23 1 0 -1.159651 -0.768091 1.638387 24 1 0 -2.498858 -1.908623 1.729726 25 6 0 -1.204213 1.362064 -0.097699 26 1 0 -1.807826 2.272302 0.013990 27 1 0 -0.849318 1.105174 0.903502 28 6 0 0.011954 1.686240 -0.990780 29 1 0 0.642141 0.796044 -1.059087 30 1 0 -0.344326 1.888567 -2.009050 31 6 0 1.909609 2.783459 0.244014 32 1 0 2.395830 3.715133 0.534868 33 6 0 0.798678 2.879190 -0.501886 34 6 0 0.249911 4.221235 -0.903537 35 1 0 -0.788596 4.348991 -0.576717 36 1 0 0.833620 5.040374 -0.479413 37 1 0 0.252191 4.333274 -1.993520 38 6 0 2.600694 1.541976 0.719970 39 1 0 2.016821 0.644245 0.495532 40 7 0 -8.074142 -1.956173 0.252099 41 1 0 -8.253827 -2.584243 -0.531960 42 1 0 -7.979361 -2.507372 1.105220 43 1 0 -8.861018 -1.313807 0.352766 44 1 0 -7.161498 -1.399376 0.071052 45 1 0 2.689212 1.588053 1.812241 46 6 0 4.005364 1.391069 0.103993 47 1 0 3.908241 1.352380 -0.985177 48 1 0 4.587067 2.293512 0.335278 49 6 0 4.758878 0.179710 0.592541 50 6 0 5.178319 0.209710 2.035282 51 1 0 4.313263 0.149860 2.704518 52 1 0 5.859888 -0.598087 2.302142 53 1 0 5.683942 1.154818 2.258952 54 6 0 5.017347 -0.827333 -0.257918 55 1 0 4.697412 -0.721693 -1.292498 56 6 0 5.725445 -2.095875 0.048069 57 1 0 5.177958 -2.959188 -0.332134 58 1 0 5.915297 -2.241698 1.109270 59 17 0 7.345269 -2.168287 -0.771866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3628684 0.0663566 0.0594682 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.0333831063 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000051 -0.000024 -0.000006 Rot= 1.000000 -0.000012 0.000002 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016422 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99445059D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265426 0.000652028 0.000314372 2 6 0.000100733 0.000102688 0.000197712 3 6 0.000254681 0.000560898 0.000303414 4 6 -0.000234453 -0.000193383 -0.000327008 5 6 -0.000235762 0.000119106 -0.000055844 6 6 0.000352852 -0.000619432 -0.000513807 7 1 -0.000012550 -0.000008216 -0.000037864 8 1 0.000066983 -0.000044044 0.000218238 9 1 0.000075614 -0.000164887 -0.000057898 10 1 -0.000041356 0.000016780 0.000011897 11 1 0.000050940 -0.000066358 0.000129151 12 1 -0.000079122 0.000078853 0.000028705 13 6 0.000033447 -0.000020706 0.000475759 14 1 -0.000032406 -0.000031942 -0.000201868 15 1 0.000264256 -0.000061007 -0.000275994 16 1 -0.000150709 -0.000065130 0.000075398 17 6 0.000013896 0.000222868 0.000250139 18 1 -0.000280347 -0.000319784 -0.000090340 19 1 0.000301975 -0.000098084 -0.000124222 20 1 -0.000046174 0.000190097 0.000023745 21 6 -0.000040866 -0.000111755 -0.000210479 22 1 -0.000021170 0.000058406 -0.000006121 23 1 0.000025752 0.000095967 -0.000023971 24 1 -0.000080989 -0.000031704 0.000032278 25 6 0.000059517 -0.000065972 0.000035574 26 1 -0.000012259 -0.000019042 -0.000058301 27 1 -0.000038063 -0.000032686 -0.000084606 28 6 -0.000213485 0.000330172 -0.000046113 29 1 0.000088572 -0.000105877 0.000019631 30 1 0.000081374 -0.000000305 0.000056385 31 6 0.000052441 0.000130845 0.000034359 32 1 -0.000003219 -0.000041446 0.000007478 33 6 -0.000160116 -0.000271038 -0.000088625 34 6 0.000187216 -0.000054825 0.000242652 35 1 -0.000232561 -0.000024695 0.000008872 36 1 0.000080964 0.000069298 0.000090680 37 1 -0.000041679 -0.000009580 -0.000346425 38 6 -0.000143377 -0.000199868 -0.000181420 39 1 -0.000024011 0.000044559 -0.000002733 40 7 -0.000219909 0.000163079 -0.000233204 41 1 0.000033149 0.000199836 0.000218392 42 1 -0.000037568 0.000042871 -0.000004688 43 1 0.000498909 -0.000372050 -0.000046667 44 1 -0.000212878 -0.000081458 0.000054368 45 1 0.000068007 0.000042184 0.000234165 46 6 0.000016906 0.000224692 -0.000120589 47 1 0.000007485 -0.000002336 0.000043681 48 1 -0.000000976 -0.000051449 -0.000015415 49 6 0.000094785 0.000019366 0.000135777 50 6 0.000149907 -0.000316156 -0.000132872 51 1 -0.000051752 -0.000030713 0.000024748 52 1 -0.000120238 0.000128692 -0.000005070 53 1 0.000005903 0.000079396 -0.000059432 54 6 -0.000079067 0.000163343 -0.000080530 55 1 -0.000081770 0.000090221 -0.000028326 56 6 0.000438909 -0.000219101 0.000184605 57 1 0.000041987 -0.000021200 -0.000024793 58 1 -0.000017136 -0.000023258 -0.000087015 59 17 -0.000235763 -0.000046759 0.000120066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652028 RMS 0.000175364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13790 NET REACTION COORDINATE UP TO THIS POINT = 27.10636 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.715271 0.142793 0.327682 2 6 0 -2.062661 0.284094 -0.679311 3 6 0 -2.304150 -0.947578 -0.202036 4 6 0 -3.185705 -1.899511 -0.975604 5 6 0 -4.604740 -2.069572 -0.375345 6 6 0 -5.438722 -0.835819 -0.568941 7 1 0 -2.515309 0.537852 -1.639676 8 1 0 -3.281698 -1.564021 -2.012808 9 1 0 -2.720152 -2.891876 -1.007751 10 1 0 -5.078846 -2.917993 -0.886498 11 1 0 -4.521298 -2.343207 0.681076 12 1 0 -5.728929 -0.638578 -1.603902 13 6 0 -6.426606 1.395998 -0.100516 14 1 0 -6.749176 1.359475 -1.143311 15 1 0 -7.291217 1.614945 0.535260 16 1 0 -5.753153 2.252445 0.008712 17 6 0 -5.301226 0.110099 1.769843 18 1 0 -4.537515 0.875767 1.939824 19 1 0 -6.137499 0.362507 2.431006 20 1 0 -4.876126 -0.843342 2.082580 21 6 0 -1.722180 -1.505384 1.067078 22 1 0 -1.026193 -2.320912 0.839006 23 1 0 -1.180258 -0.761444 1.650696 24 1 0 -2.494991 -1.933920 1.716409 25 6 0 -1.203347 1.363105 -0.097131 26 1 0 -1.805865 2.273747 0.016531 27 1 0 -0.846203 1.103913 0.902447 28 6 0 0.011070 1.687578 -0.992012 29 1 0 0.641291 0.796892 -1.061618 30 1 0 -0.345222 1.891114 -2.009802 31 6 0 1.908243 2.782827 0.245670 32 1 0 2.393875 3.714192 0.538068 33 6 0 0.798010 2.878597 -0.501648 34 6 0 0.250413 4.220950 -0.904726 35 1 0 -0.795859 4.340816 -0.598646 36 1 0 0.821602 5.040491 -0.464178 37 1 0 0.272728 4.338820 -1.994909 38 6 0 2.599853 1.540730 0.720511 39 1 0 2.015747 0.643318 0.495929 40 7 0 -8.073045 -1.956902 0.253261 41 1 0 -8.250141 -2.589520 -0.526686 42 1 0 -7.981950 -2.502351 1.109984 43 1 0 -8.858713 -1.314182 0.347271 44 1 0 -7.161006 -1.400971 0.072588 45 1 0 2.690133 1.586633 1.813368 46 6 0 4.004914 1.391681 0.103702 47 1 0 3.907863 1.353341 -0.985348 48 1 0 4.586189 2.294076 0.335278 49 6 0 4.759795 0.180264 0.591815 50 6 0 5.178721 0.209230 2.034132 51 1 0 4.313278 0.147004 2.703028 52 1 0 5.861195 -0.597297 2.300783 53 1 0 5.682164 1.155581 2.258711 54 6 0 5.018914 -0.826783 -0.258632 55 1 0 4.697860 -0.721162 -1.293010 56 6 0 5.728540 -2.095774 0.048843 57 1 0 5.180483 -2.959376 -0.330095 58 1 0 5.918045 -2.240620 1.109975 59 17 0 7.345814 -2.170094 -0.771611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3628599 0.0663430 0.0594567 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.0053627429 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000010 0.000012 -0.000027 Rot= 1.000000 -0.000009 0.000005 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016492 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96962645D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266735 -0.000609126 -0.000416920 2 6 -0.000133003 -0.000059110 -0.000202239 3 6 -0.000298446 -0.000551998 -0.000330847 4 6 0.000330749 0.000311376 0.000401969 5 6 0.000205266 -0.000158797 0.000112320 6 6 -0.000465664 0.000760894 0.000549749 7 1 0.000014496 -0.000000642 0.000072085 8 1 -0.000072040 0.000037343 -0.000253818 9 1 -0.000019366 0.000132065 0.000049110 10 1 -0.000008301 -0.000044246 -0.000033483 11 1 -0.000064487 0.000059214 -0.000150080 12 1 0.000097791 -0.000062774 0.000002936 13 6 0.000152089 -0.000087906 -0.000359749 14 1 0.000103383 0.000053477 0.000095903 15 1 -0.000362717 -0.000045088 0.000272965 16 1 0.000083959 0.000163796 -0.000051292 17 6 -0.000014916 -0.000226773 -0.000014164 18 1 0.000114428 0.000128789 0.000005413 19 1 -0.000058881 0.000038577 0.000014660 20 1 -0.000041714 0.000051127 -0.000030869 21 6 0.000021909 0.000110574 0.000330126 22 1 -0.000049108 0.000031385 0.000048214 23 1 -0.000085238 -0.000191304 -0.000069754 24 1 0.000210778 0.000122545 -0.000110505 25 6 -0.000047225 0.000080780 -0.000012513 26 1 -0.000011430 0.000026996 0.000046844 27 1 -0.000009131 0.000035738 0.000047918 28 6 0.000175072 -0.000395997 -0.000007153 29 1 -0.000099286 0.000103658 -0.000000249 30 1 -0.000059710 0.000026074 -0.000020702 31 6 -0.000114413 -0.000163573 -0.000027247 32 1 -0.000012200 0.000026933 0.000009490 33 6 0.000188038 0.000366496 0.000126836 34 6 -0.000088568 -0.000072750 -0.000260742 35 1 0.000150874 -0.000007368 0.000049581 36 1 -0.000002475 -0.000006935 -0.000065353 37 1 0.000021913 0.000020307 0.000277508 38 6 0.000132393 0.000230942 0.000139131 39 1 0.000032894 -0.000036068 -0.000012139 40 7 0.000224319 -0.000125762 0.000103096 41 1 -0.000047488 -0.000168896 -0.000330098 42 1 0.000065360 -0.000153941 0.000285972 43 1 -0.000447449 0.000308895 0.000010242 44 1 0.000221412 0.000083367 -0.000084266 45 1 -0.000078394 -0.000019889 -0.000224470 46 6 -0.000058292 -0.000254285 0.000065824 47 1 -0.000024546 -0.000015759 -0.000041561 48 1 -0.000009174 0.000068126 0.000037647 49 6 -0.000076584 -0.000096728 -0.000255236 50 6 -0.000047049 0.000181190 0.000195068 51 1 0.000054302 0.000010479 -0.000039460 52 1 0.000088107 -0.000038111 0.000019205 53 1 -0.000033107 -0.000090038 -0.000004089 54 6 0.000112768 -0.000126623 0.000161810 55 1 0.000063545 -0.000063994 0.000030057 56 6 -0.000466959 0.000244841 -0.000172429 57 1 -0.000039577 0.000021637 0.000040612 58 1 0.000010951 0.000024223 0.000081483 59 17 0.000303408 0.000012638 -0.000102349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760894 RMS 0.000181965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Point Number: 201 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13986 NET REACTION COORDINATE UP TO THIS POINT = 27.24622 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.715962 0.142803 0.327968 2 6 0 -2.062230 0.285020 -0.679568 3 6 0 -2.303344 -0.947080 -0.202798 4 6 0 -3.184894 -1.896647 -0.975456 5 6 0 -4.603721 -2.068514 -0.374684 6 6 0 -5.440072 -0.834910 -0.567924 7 1 0 -2.515702 0.539861 -1.639041 8 1 0 -3.282384 -1.561071 -2.013302 9 1 0 -2.719204 -2.888779 -1.008444 10 1 0 -5.076910 -2.917533 -0.886075 11 1 0 -4.520585 -2.342058 0.681297 12 1 0 -5.727751 -0.638491 -1.603569 13 6 0 -6.430117 1.395517 -0.098236 14 1 0 -6.739687 1.365807 -1.144741 15 1 0 -7.305017 1.601396 0.530683 16 1 0 -5.764195 2.256639 0.026655 17 6 0 -5.302312 0.110187 1.770297 18 1 0 -4.526903 0.865326 1.936481 19 1 0 -6.134641 0.378267 2.429946 20 1 0 -4.891535 -0.847894 2.087163 21 6 0 -1.720620 -1.504239 1.066879 22 1 0 -1.024009 -2.319420 0.838834 23 1 0 -1.179199 -0.760790 1.650909 24 1 0 -2.492822 -1.933523 1.715732 25 6 0 -1.201974 1.363445 -0.097138 26 1 0 -1.803816 2.274357 0.018675 27 1 0 -0.843823 1.103333 0.901882 28 6 0 0.011610 1.688078 -0.993506 29 1 0 0.641043 0.797489 -1.065339 30 1 0 -0.346961 1.893514 -2.010212 31 6 0 1.908285 2.781752 0.245824 32 1 0 2.393788 3.712609 0.540224 33 6 0 0.799490 2.879166 -0.502691 34 6 0 0.254165 4.221609 -0.906543 35 1 0 -0.793931 4.340034 -0.606954 36 1 0 0.821867 5.040625 -0.460086 37 1 0 0.284977 4.342918 -1.995571 38 6 0 2.598734 1.539092 0.719327 39 1 0 2.015141 0.642024 0.491915 40 7 0 -8.072928 -1.961097 0.252408 41 1 0 -8.241439 -2.606231 -0.520003 42 1 0 -7.988318 -2.492362 1.119555 43 1 0 -8.861482 -1.317892 0.328387 44 1 0 -7.159997 -1.405172 0.071233 45 1 0 2.686659 1.582610 1.811939 46 6 0 4.003877 1.389707 0.103855 47 1 0 3.907117 1.351303 -0.985334 48 1 0 4.584476 2.292735 0.335927 49 6 0 4.758816 0.178829 0.592072 50 6 0 5.180804 0.208565 2.034206 51 1 0 4.316747 0.147110 2.704729 52 1 0 5.863733 -0.598016 2.300125 53 1 0 5.685559 1.154622 2.256479 54 6 0 5.016960 -0.828012 -0.258201 55 1 0 4.695568 -0.722505 -1.292376 56 6 0 5.725364 -2.096319 0.048187 57 1 0 5.178186 -2.959740 -0.332231 58 1 0 5.914544 -2.241942 1.109481 59 17 0 7.345997 -2.168220 -0.770601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3629356 0.0663417 0.0594579 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1844.0019953175 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000020 -0.000074 -0.000032 Rot= 1.000000 -0.000006 0.000002 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016576 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95927587D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224260 0.000510359 0.000418857 2 6 0.000023296 0.000014931 0.000102643 3 6 0.000214653 0.000435419 0.000274737 4 6 -0.000299383 -0.000334436 -0.000333102 5 6 -0.000191386 0.000204212 -0.000180343 6 6 0.000448605 -0.000671758 -0.000313697 7 1 -0.000020407 -0.000011174 -0.000044957 8 1 0.000024327 -0.000058103 0.000232100 9 1 -0.000029823 -0.000020166 -0.000024964 10 1 0.000027952 0.000074508 0.000000828 11 1 0.000044966 -0.000020002 0.000138914 12 1 -0.000095192 0.000071698 -0.000037634 13 6 -0.000097335 0.000194403 0.000448181 14 1 -0.000088094 0.000012569 -0.000102776 15 1 0.000457156 -0.000050282 -0.000392610 16 1 -0.000243081 -0.000261259 -0.000012587 17 6 0.000079523 0.000043740 -0.000088122 18 1 -0.000005890 -0.000030144 -0.000021831 19 1 -0.000096163 -0.000001914 0.000068509 20 1 0.000074849 -0.000104715 0.000046900 21 6 0.000025768 -0.000171163 -0.000164005 22 1 -0.000093034 0.000080060 0.000037577 23 1 -0.000008531 0.000043012 -0.000038051 24 1 -0.000003589 0.000040037 0.000035999 25 6 0.000019562 0.000033263 -0.000025665 26 1 -0.000001153 -0.000011042 -0.000041731 27 1 0.000010795 -0.000002925 0.000003136 28 6 -0.000076839 0.000229669 0.000012608 29 1 0.000044889 -0.000060790 -0.000007662 30 1 0.000026294 -0.000029845 -0.000000463 31 6 0.000163352 0.000090270 0.000090307 32 1 0.000030516 0.000002261 -0.000019814 33 6 -0.000142590 -0.000225309 -0.000113113 34 6 0.000003681 0.000254245 0.000144809 35 1 0.000011816 0.000045444 -0.000017140 36 1 -0.000041357 -0.000101933 -0.000056678 37 1 -0.000094040 -0.000041607 -0.000090982 38 6 -0.000063110 -0.000211216 0.000010622 39 1 -0.000060791 0.000001773 0.000029381 40 7 -0.000003172 0.000164201 0.000119880 41 1 0.000064747 0.000070537 0.000198165 42 1 -0.000066740 0.000109870 -0.000339904 43 1 0.000223178 -0.000261904 -0.000001390 44 1 -0.000161643 -0.000080136 -0.000011323 45 1 0.000055330 -0.000012573 0.000121103 46 6 0.000101003 0.000224252 0.000045059 47 1 0.000023678 0.000010415 0.000034056 48 1 -0.000011843 -0.000088356 -0.000050436 49 6 0.000060332 0.000185943 0.000349833 50 6 -0.000097888 0.000058013 -0.000191218 51 1 0.000004102 0.000053813 0.000023603 52 1 0.000004833 0.000001387 -0.000042550 53 1 -0.000057708 -0.000014334 0.000032181 54 6 -0.000092138 -0.000079693 -0.000322100 55 1 -0.000027394 0.000008856 -0.000033336 56 6 0.000458527 -0.000189573 0.000069001 57 1 0.000077511 -0.000027553 -0.000039107 58 1 -0.000008634 -0.000034623 -0.000069644 59 17 -0.000302032 -0.000060634 0.000139944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671758 RMS 0.000160128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Point Number: 202 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13292 NET REACTION COORDINATE UP TO THIS POINT = 27.37914 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.718915 0.141508 0.329058 2 6 0 -2.061945 0.286245 -0.679769 3 6 0 -2.303394 -0.945476 -0.202402 4 6 0 -3.185846 -1.896895 -0.975730 5 6 0 -4.604120 -2.067814 -0.374896 6 6 0 -5.439218 -0.835413 -0.568420 7 1 0 -2.515289 0.540659 -1.639551 8 1 0 -3.283082 -1.560711 -2.012621 9 1 0 -2.720184 -2.888921 -1.008985 10 1 0 -5.077052 -2.916975 -0.885772 11 1 0 -4.519945 -2.340288 0.681746 12 1 0 -5.728680 -0.637848 -1.603612 13 6 0 -6.433770 1.393251 -0.097736 14 1 0 -6.738018 1.365318 -1.146296 15 1 0 -7.311380 1.596750 0.525275 16 1 0 -5.771055 2.254496 0.033420 17 6 0 -5.303822 0.107905 1.770801 18 1 0 -4.512119 0.847558 1.931195 19 1 0 -6.130020 0.395646 2.430718 20 1 0 -4.911408 -0.857023 2.092088 21 6 0 -1.721340 -1.503271 1.066745 22 1 0 -1.044695 -2.334887 0.840748 23 1 0 -1.159097 -0.765572 1.638071 24 1 0 -2.496191 -1.908641 1.727630 25 6 0 -1.201691 1.365161 -0.097781 26 1 0 -1.803658 2.276026 0.017220 27 1 0 -0.843417 1.105757 0.901510 28 6 0 0.012009 1.689737 -0.993667 29 1 0 0.641532 0.798875 -1.065587 30 1 0 -0.345813 1.894819 -2.010685 31 6 0 1.909253 2.782480 0.246243 32 1 0 2.395977 3.713168 0.539153 33 6 0 0.800121 2.880061 -0.502593 34 6 0 0.255016 4.223460 -0.906606 35 1 0 -0.790087 4.346909 -0.599143 36 1 0 0.829143 5.041608 -0.468176 37 1 0 0.276280 4.339876 -1.996552 38 6 0 2.599362 1.539260 0.720676 39 1 0 2.014856 0.642369 0.494693 40 7 0 -8.072499 -1.961916 0.252189 41 1 0 -8.236033 -2.612134 -0.516809 42 1 0 -7.991041 -2.488446 1.121493 43 1 0 -8.862449 -1.320498 0.321372 44 1 0 -7.160630 -1.405529 0.071556 45 1 0 2.689024 1.583383 1.813453 46 6 0 4.004272 1.390410 0.103814 47 1 0 3.907018 1.352371 -0.985191 48 1 0 4.585105 2.293021 0.335154 49 6 0 4.759474 0.179399 0.591467 50 6 0 5.178784 0.209405 2.033522 51 1 0 4.313820 0.150500 2.703145 52 1 0 5.859879 -0.598547 2.300435 53 1 0 5.684606 1.154550 2.257098 54 6 0 5.018613 -0.827908 -0.259080 55 1 0 4.697638 -0.722770 -1.293428 56 6 0 5.728422 -2.096746 0.048188 57 1 0 5.181147 -2.960290 -0.332016 58 1 0 5.916766 -2.242266 1.109364 59 17 0 7.346593 -2.170285 -0.770419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3627403 0.0663226 0.0594378 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.8615766276 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000042 0.000026 -0.000013 Rot= 1.000000 0.000021 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016577 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98305653D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253334 -0.000655777 -0.000586101 2 6 0.000027982 0.000066595 -0.000006301 3 6 -0.000264124 -0.000477293 -0.000376900 4 6 0.000403565 0.000454696 0.000384142 5 6 0.000259244 -0.000308068 0.000268567 6 6 -0.000699147 0.000947452 0.000376960 7 1 0.000007764 -0.000020504 0.000028753 8 1 -0.000021034 0.000046191 -0.000245314 9 1 0.000042914 0.000012214 0.000029365 10 1 -0.000079016 -0.000089122 -0.000014359 11 1 -0.000044943 -0.000023003 -0.000146675 12 1 0.000105456 -0.000051774 0.000064167 13 6 0.000165724 -0.000300041 -0.000402947 14 1 0.000083761 0.000031806 0.000148250 15 1 -0.000398240 -0.000007182 0.000315969 16 1 0.000231704 0.000344937 -0.000059157 17 6 -0.000122867 0.000029856 0.000318871 18 1 -0.000145314 -0.000055908 0.000026370 19 1 0.000268518 -0.000095422 -0.000150599 20 1 -0.000036426 0.000160833 -0.000057289 21 6 -0.000063174 0.000221852 0.000100609 22 1 0.000119533 -0.000145172 -0.000046996 23 1 0.000052524 0.000056426 0.000038260 24 1 -0.000087612 -0.000044649 0.000039166 25 6 -0.000012903 -0.000064056 0.000030645 26 1 -0.000030274 -0.000003502 0.000005555 27 1 -0.000077382 0.000019449 -0.000039082 28 6 0.000046757 -0.000153405 -0.000060378 29 1 -0.000052065 0.000046889 0.000050515 30 1 -0.000004542 0.000028439 0.000008377 31 6 -0.000160184 -0.000127637 -0.000073306 32 1 -0.000021194 -0.000004349 0.000021609 33 6 0.000123789 0.000290891 0.000091997 34 6 0.000089348 -0.000380938 -0.000113791 35 1 -0.000056484 -0.000044440 0.000108446 36 1 0.000114059 0.000178508 0.000051563 37 1 0.000016986 0.000030279 0.000023689 38 6 -0.000009427 0.000206248 -0.000031879 39 1 0.000033271 0.000012893 -0.000025023 40 7 -0.000094598 -0.000059388 -0.000369109 41 1 -0.000015308 0.000076795 0.000002179 42 1 0.000078499 -0.000172803 0.000370703 43 1 -0.000122039 0.000018320 -0.000021444 44 1 0.000157779 0.000109273 0.000000791 45 1 -0.000053063 0.000051008 -0.000113371 46 6 -0.000092327 -0.000199028 -0.000072492 47 1 -0.000042161 -0.000024663 -0.000074246 48 1 0.000053827 0.000106829 0.000078689 49 6 -0.000030799 -0.000280646 -0.000382845 50 6 0.000194761 -0.000131419 0.000234470 51 1 -0.000012058 -0.000074075 -0.000031498 52 1 -0.000048172 0.000077439 0.000057020 53 1 0.000030300 0.000018810 -0.000062863 54 6 0.000095320 0.000061620 0.000374342 55 1 0.000007330 0.000012549 -0.000014704 56 6 -0.000471298 0.000199517 -0.000138574 57 1 -0.000055806 0.000032014 0.000055003 58 1 0.000021642 0.000010723 0.000135190 59 17 0.000338287 0.000032916 -0.000122985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947452 RMS 0.000195213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Point Number: 203 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13902 NET REACTION COORDINATE UP TO THIS POINT = 27.51816 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.718042 0.142015 0.328431 2 6 0 -2.061300 0.286002 -0.680485 3 6 0 -2.302835 -0.945957 -0.203588 4 6 0 -3.185013 -1.894793 -0.976291 5 6 0 -4.603310 -2.068396 -0.374100 6 6 0 -5.441289 -0.835252 -0.567543 7 1 0 -2.513505 0.539655 -1.641000 8 1 0 -3.283644 -1.557666 -2.013477 9 1 0 -2.718988 -2.886807 -1.011412 10 1 0 -5.076224 -2.918015 -0.884683 11 1 0 -4.518473 -2.341750 0.681845 12 1 0 -5.728724 -0.638710 -1.603127 13 6 0 -6.432129 1.394524 -0.098021 14 1 0 -6.744697 1.363906 -1.143485 15 1 0 -7.305408 1.601881 0.532386 16 1 0 -5.765484 2.255839 0.024042 17 6 0 -5.304294 0.109267 1.771163 18 1 0 -4.512118 0.847938 1.932601 19 1 0 -6.129791 0.398529 2.429735 20 1 0 -4.913647 -0.856156 2.092961 21 6 0 -1.722520 -1.501646 1.067613 22 1 0 -1.064389 -2.350274 0.845540 23 1 0 -1.140025 -0.768761 1.625885 24 1 0 -2.500661 -1.883607 1.739817 25 6 0 -1.202670 1.365318 -0.098237 26 1 0 -1.805614 2.275890 0.014484 27 1 0 -0.846810 1.107515 0.902105 28 6 0 0.012031 1.688810 -0.993104 29 1 0 0.641268 0.797716 -1.062278 30 1 0 -0.344592 1.892427 -2.010781 31 6 0 1.909606 2.781757 0.244517 32 1 0 2.396487 3.712312 0.537523 33 6 0 0.800284 2.879607 -0.503191 34 6 0 0.254806 4.222348 -0.904690 35 1 0 -0.783397 4.352876 -0.576082 36 1 0 0.841442 5.040883 -0.482060 37 1 0 0.255076 4.333369 -1.995284 38 6 0 2.598950 1.539071 0.719013 39 1 0 2.014807 0.642200 0.492662 40 7 0 -8.071706 -1.964597 0.251313 41 1 0 -8.239743 -2.608196 -0.521776 42 1 0 -7.984401 -2.497751 1.116983 43 1 0 -8.861611 -1.324169 0.330115 44 1 0 -7.160425 -1.405741 0.070567 45 1 0 2.687031 1.584056 1.811763 46 6 0 4.004286 1.389071 0.103649 47 1 0 3.907423 1.350329 -0.985601 48 1 0 4.585223 2.291950 0.335563 49 6 0 4.759104 0.178001 0.592166 50 6 0 5.181277 0.208305 2.034221 51 1 0 4.316774 0.151508 2.704733 52 1 0 5.860538 -0.600588 2.301879 53 1 0 5.689859 1.152837 2.254785 54 6 0 5.017009 -0.828845 -0.258056 55 1 0 4.695217 -0.723285 -1.292231 56 6 0 5.725736 -2.097145 0.048120 57 1 0 5.178916 -2.960551 -0.332761 58 1 0 5.914880 -2.243131 1.109543 59 17 0 7.346785 -2.168174 -0.770253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3628725 0.0663285 0.0594458 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.9303238341 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000004 -0.000035 0.000045 Rot= 1.000000 0.000010 -0.000006 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016281 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99100421D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227700 0.000614950 0.000628339 2 6 -0.000068751 -0.000119776 -0.000158223 3 6 0.000185766 0.000396631 0.000347449 4 6 -0.000393874 -0.000468320 -0.000287827 5 6 -0.000270361 0.000412296 -0.000258948 6 6 0.000699038 -0.000940327 -0.000150014 7 1 -0.000002020 0.000018581 0.000026805 8 1 -0.000018591 -0.000053715 0.000200914 9 1 -0.000060967 0.000054326 -0.000010504 10 1 0.000055984 0.000060769 -0.000047795 11 1 0.000008481 0.000052606 0.000115142 12 1 -0.000094165 0.000042944 -0.000099123 13 6 -0.000042456 0.000426765 0.000502772 14 1 -0.000017811 -0.000018284 -0.000217126 15 1 0.000400251 -0.000049568 -0.000313629 16 1 -0.000307261 -0.000407190 -0.000010730 17 6 0.000310283 -0.000269025 -0.000271645 18 1 -0.000016582 -0.000011633 -0.000072449 19 1 -0.000247577 -0.000013060 0.000128493 20 1 -0.000007649 0.000145604 0.000002793 21 6 0.000166100 -0.000220058 0.000208007 22 1 -0.000252716 0.000357990 0.000111972 23 1 -0.000248365 -0.000270378 -0.000147009 24 1 0.000275236 0.000127640 -0.000237982 25 6 -0.000044965 0.000188703 -0.000061001 26 1 0.000013913 -0.000005894 -0.000004795 27 1 0.000041541 0.000010405 0.000056756 28 6 0.000020899 -0.000011608 0.000070413 29 1 0.000000091 -0.000001086 -0.000035993 30 1 -0.000014014 -0.000008869 -0.000012963 31 6 0.000159138 0.000103420 0.000021477 32 1 0.000020573 0.000013171 -0.000020842 33 6 0.000004942 -0.000148614 -0.000045926 34 6 -0.000172924 0.000494436 0.000104455 35 1 0.000083727 -0.000015741 -0.000104987 36 1 -0.000118631 -0.000199935 -0.000057391 37 1 -0.000011659 0.000002589 -0.000021572 38 6 0.000146140 -0.000116497 0.000153050 39 1 -0.000044531 -0.000048462 0.000012074 40 7 0.000250565 0.000163802 0.000468669 41 1 0.000033121 -0.000187151 -0.000176439 42 1 -0.000058277 0.000106042 -0.000295636 43 1 -0.000092446 0.000011927 0.000031508 44 1 -0.000112558 -0.000141543 -0.000048269 45 1 0.000038295 -0.000060582 -0.000001841 46 6 0.000062981 0.000094927 0.000071558 47 1 0.000043459 0.000019768 0.000091109 48 1 -0.000045758 -0.000091678 -0.000062128 49 6 -0.000006523 0.000309582 0.000365441 50 6 -0.000208886 0.000158261 -0.000175585 51 1 0.000053874 0.000081651 -0.000013115 52 1 0.000090318 -0.000060709 -0.000052620 53 1 -0.000085038 -0.000076807 0.000040400 54 6 -0.000064587 -0.000180665 -0.000403513 55 1 0.000011181 -0.000014296 0.000043170 56 6 0.000496287 -0.000141284 0.000145514 57 1 0.000080970 -0.000043937 -0.000045451 58 1 -0.000042523 -0.000011260 -0.000180503 59 17 -0.000352994 -0.000061833 0.000155292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940327 RMS 0.000207078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Point Number: 204 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13762 NET REACTION COORDINATE UP TO THIS POINT = 27.65578 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.719544 0.140688 0.329779 2 6 0 -2.062522 0.287119 -0.682089 3 6 0 -2.304466 -0.944047 -0.203320 4 6 0 -3.186437 -1.895632 -0.976146 5 6 0 -4.604660 -2.068242 -0.375127 6 6 0 -5.440912 -0.836212 -0.567461 7 1 0 -2.514400 0.540134 -1.642817 8 1 0 -3.284624 -1.559293 -2.013213 9 1 0 -2.720157 -2.887335 -1.009874 10 1 0 -5.076945 -2.917468 -0.886860 11 1 0 -4.520530 -2.341946 0.680974 12 1 0 -5.730638 -0.639059 -1.602666 13 6 0 -6.433059 1.393397 -0.097035 14 1 0 -6.755857 1.357034 -1.139711 15 1 0 -7.297527 1.610032 0.540311 16 1 0 -5.760588 2.250324 0.011669 17 6 0 -5.305026 0.106326 1.771410 18 1 0 -4.528462 0.860098 1.938030 19 1 0 -6.137287 0.374084 2.431985 20 1 0 -4.895560 -0.852587 2.087082 21 6 0 -1.724162 -1.499721 1.067742 22 1 0 -1.060368 -2.342521 0.845149 23 1 0 -1.149120 -0.765429 1.630362 24 1 0 -2.501658 -1.888832 1.735312 25 6 0 -1.204656 1.367984 -0.099822 26 1 0 -1.807703 2.278791 0.009789 27 1 0 -0.850873 1.112134 0.902005 28 6 0 0.012596 1.689774 -0.992129 29 1 0 0.641431 0.798282 -1.059456 30 1 0 -0.342042 1.892222 -2.010836 31 6 0 1.911702 2.783698 0.243507 32 1 0 2.399300 3.714548 0.534368 33 6 0 0.801057 2.880987 -0.502890 34 6 0 0.254089 4.224337 -0.904449 35 1 0 -0.782851 4.355645 -0.572837 36 1 0 0.842576 5.042327 -0.484699 37 1 0 0.250675 4.333642 -1.995288 38 6 0 2.601613 1.541060 0.719519 39 1 0 2.016836 0.643919 0.494988 40 7 0 -8.072454 -1.966192 0.251303 41 1 0 -8.245720 -2.598954 -0.530179 42 1 0 -7.978514 -2.512533 1.107327 43 1 0 -8.862220 -1.327458 0.345969 44 1 0 -7.162359 -1.406190 0.071284 45 1 0 2.690836 1.586963 1.812042 46 6 0 4.006147 1.389776 0.103251 47 1 0 3.909111 1.351035 -0.985734 48 1 0 4.587845 2.292138 0.334089 49 6 0 4.760212 0.178489 0.591689 50 6 0 5.179846 0.208191 2.033792 51 1 0 4.314772 0.150940 2.703328 52 1 0 5.859624 -0.600693 2.301159 53 1 0 5.687393 1.152629 2.256521 54 6 0 5.019249 -0.828821 -0.258611 55 1 0 4.698627 -0.723478 -1.292934 56 6 0 5.728536 -2.097427 0.048647 57 1 0 5.181433 -2.961025 -0.331686 58 1 0 5.916773 -2.242973 1.109803 59 17 0 7.347440 -2.170871 -0.769600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625805 0.0663048 0.0594183 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.7253297420 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000061 0.000026 -0.000038 Rot= 1.000000 -0.000008 0.000002 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016960 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99571102D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101314 -0.000325688 -0.000389288 2 6 0.000052975 0.000112276 0.000145936 3 6 -0.000130507 -0.000229482 -0.000245015 4 6 0.000212300 0.000311936 0.000144129 5 6 0.000192273 -0.000320006 0.000135544 6 6 -0.000499741 0.000566461 0.000021610 7 1 -0.000022492 -0.000025575 -0.000029890 8 1 0.000017323 -0.000002498 -0.000062690 9 1 0.000039599 -0.000009462 0.000010916 10 1 -0.000036711 0.000016154 0.000019677 11 1 0.000002337 -0.000049021 -0.000013654 12 1 0.000056887 0.000007949 0.000065790 13 6 0.000066443 -0.000346256 -0.000201349 14 1 0.000020438 0.000042438 0.000091125 15 1 -0.000182383 -0.000023539 0.000053015 16 1 0.000163812 0.000331772 0.000055687 17 6 -0.000258732 0.000214891 0.000240360 18 1 -0.000012678 0.000038705 0.000026960 19 1 0.000166267 -0.000003948 -0.000071373 20 1 0.000115069 -0.000166512 0.000051876 21 6 -0.000189979 0.000140468 -0.000087644 22 1 0.000130936 -0.000118328 -0.000026088 23 1 0.000070050 0.000121587 0.000079254 24 1 -0.000051898 -0.000068392 0.000078598 25 6 0.000032083 -0.000069464 0.000006597 26 1 -0.000015639 -0.000007640 -0.000019209 27 1 -0.000048664 -0.000012005 -0.000053199 28 6 -0.000071057 0.000039618 -0.000017471 29 1 0.000006803 -0.000015304 0.000029490 30 1 0.000025277 0.000012839 0.000016210 31 6 0.000002803 -0.000085214 -0.000002698 32 1 0.000001858 0.000011770 0.000019171 33 6 -0.000080361 0.000097947 -0.000023304 34 6 0.000057544 -0.000288839 0.000006291 35 1 0.000007877 -0.000039651 -0.000014415 36 1 0.000027183 0.000085334 0.000043466 37 1 0.000037113 0.000022421 0.000042256 38 6 -0.000169524 0.000006507 -0.000113680 39 1 0.000003121 0.000052746 0.000003993 40 7 -0.000043088 -0.000114963 -0.000240434 41 1 -0.000034789 0.000123387 0.000092016 42 1 0.000010675 -0.000090963 0.000178241 43 1 0.000079021 -0.000044942 -0.000052462 44 1 0.000027101 0.000083788 0.000014162 45 1 -0.000010934 0.000045437 0.000037040 46 6 0.000048805 0.000041119 -0.000059425 47 1 -0.000035367 -0.000023200 -0.000081344 48 1 0.000053266 0.000030795 0.000035386 49 6 0.000036533 -0.000234104 -0.000211751 50 6 0.000134915 -0.000035202 0.000135040 51 1 -0.000022654 -0.000041794 0.000011205 52 1 -0.000047983 0.000065868 0.000025380 53 1 0.000003705 0.000013559 -0.000018552 54 6 0.000036218 0.000087572 0.000222229 55 1 -0.000020005 0.000008071 -0.000091422 56 6 -0.000258741 0.000010168 -0.000130807 57 1 -0.000032693 0.000032436 0.000035321 58 1 0.000030836 -0.000007841 0.000149580 59 17 0.000205861 0.000023816 -0.000066386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566461 RMS 0.000126471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Point Number: 205 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13402 NET REACTION COORDINATE UP TO THIS POINT = 27.78981 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.719356 0.141192 0.329128 2 6 0 -2.063208 0.288302 -0.681277 3 6 0 -2.304877 -0.943365 -0.203697 4 6 0 -3.185425 -1.893898 -0.976450 5 6 0 -4.603867 -2.068514 -0.375054 6 6 0 -5.442453 -0.835649 -0.567517 7 1 0 -2.514998 0.541104 -1.642299 8 1 0 -3.283376 -1.557957 -2.013878 9 1 0 -2.718252 -2.885521 -1.010154 10 1 0 -5.076335 -2.917549 -0.886692 11 1 0 -4.519677 -2.343115 0.680737 12 1 0 -5.730913 -0.638654 -1.602690 13 6 0 -6.433545 1.393437 -0.097427 14 1 0 -6.758092 1.357060 -1.139118 15 1 0 -7.298343 1.609780 0.541152 16 1 0 -5.761185 2.252511 0.011010 17 6 0 -5.306256 0.108619 1.772059 18 1 0 -4.544930 0.877386 1.943464 19 1 0 -6.143867 0.358178 2.432507 20 1 0 -4.877804 -0.844354 2.084089 21 6 0 -1.724546 -1.498323 1.067784 22 1 0 -1.036977 -2.322410 0.843565 23 1 0 -1.173340 -0.756147 1.644745 24 1 0 -2.498681 -1.914780 1.722963 25 6 0 -1.204449 1.367906 -0.099439 26 1 0 -1.806724 2.279254 0.010719 27 1 0 -0.850280 1.110959 0.901709 28 6 0 0.012209 1.689255 -0.992446 29 1 0 0.640750 0.797412 -1.059740 30 1 0 -0.342272 1.892319 -2.010960 31 6 0 1.911354 2.782143 0.243752 32 1 0 2.398393 3.712967 0.535903 33 6 0 0.800830 2.879766 -0.502496 34 6 0 0.255203 4.222521 -0.903901 35 1 0 -0.787452 4.347164 -0.588522 36 1 0 0.832958 5.041099 -0.469936 37 1 0 0.268951 4.339132 -1.993684 38 6 0 2.601167 1.539638 0.718127 39 1 0 2.016633 0.642823 0.492879 40 7 0 -8.070826 -1.968148 0.251666 41 1 0 -8.247139 -2.598352 -0.530382 42 1 0 -7.975462 -2.516195 1.107010 43 1 0 -8.859391 -1.328769 0.349183 44 1 0 -7.160961 -1.407224 0.071058 45 1 0 2.690427 1.585247 1.810938 46 6 0 4.006406 1.389251 0.102046 47 1 0 3.909254 1.349891 -0.987196 48 1 0 4.587895 2.291814 0.333230 49 6 0 4.760611 0.178010 0.591329 50 6 0 5.180277 0.208868 2.034075 51 1 0 4.314828 0.149179 2.703175 52 1 0 5.861287 -0.598564 2.302043 53 1 0 5.685737 1.154491 2.256732 54 6 0 5.018918 -0.829448 -0.258267 55 1 0 4.698125 -0.724614 -1.292961 56 6 0 5.727410 -2.097885 0.049171 57 1 0 5.180157 -2.961504 -0.330577 58 1 0 5.916864 -2.242869 1.110758 59 17 0 7.347753 -2.170182 -0.769657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3627325 0.0663051 0.0594229 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.7698419068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000023 0.000013 0.000033 Rot= 1.000000 -0.000012 0.000004 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016911 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96635285D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105576 0.000447149 0.000583796 2 6 -0.000100359 -0.000103488 -0.000231524 3 6 0.000111953 0.000368759 0.000358822 4 6 -0.000266400 -0.000481238 -0.000165892 5 6 -0.000234963 0.000496928 -0.000212311 6 6 0.000680887 -0.000828064 0.000050583 7 1 0.000027249 0.000019848 0.000068326 8 1 -0.000043495 -0.000015472 0.000088607 9 1 -0.000067083 0.000090730 -0.000008641 10 1 0.000030207 -0.000030400 -0.000073678 11 1 -0.000002672 0.000069705 0.000029873 12 1 -0.000083267 0.000030460 -0.000134052 13 6 0.000073225 0.000662355 0.000458234 14 1 0.000015116 0.000024276 -0.000197743 15 1 0.000281941 -0.000118799 -0.000235723 16 1 -0.000428472 -0.000532387 -0.000072509 17 6 0.000521032 -0.000331407 -0.000142869 18 1 -0.000186664 -0.000235471 -0.000099516 19 1 -0.000082332 -0.000030903 0.000035697 20 1 -0.000255526 0.000487539 -0.000101559 21 6 0.000260134 -0.000152166 0.000084968 22 1 -0.000161942 0.000176872 0.000034113 23 1 -0.000098689 -0.000104130 -0.000105664 24 1 0.000026578 0.000064922 -0.000073797 25 6 -0.000113121 0.000171845 -0.000025799 26 1 0.000019955 -0.000032567 0.000023224 27 1 0.000040796 0.000015358 0.000068825 28 6 0.000108274 -0.000126230 0.000047555 29 1 -0.000034935 0.000050544 -0.000030274 30 1 -0.000036900 0.000000837 -0.000038471 31 6 -0.000014733 0.000114261 -0.000001155 32 1 -0.000010311 -0.000032987 -0.000006639 33 6 0.000133753 -0.000123788 0.000045914 34 6 -0.000097065 0.000354675 0.000034103 35 1 -0.000069984 0.000018798 0.000013201 36 1 -0.000004515 -0.000082403 -0.000011662 37 1 -0.000021583 -0.000017099 -0.000152343 38 6 0.000291798 0.000011133 0.000211850 39 1 -0.000029021 -0.000090952 -0.000009584 40 7 0.000205145 0.000163943 0.000464558 41 1 0.000007785 -0.000251296 -0.000287814 42 1 -0.000022841 0.000095719 -0.000206137 43 1 -0.000139553 0.000062938 0.000046944 44 1 -0.000023568 -0.000137070 -0.000023730 45 1 -0.000009505 -0.000057059 -0.000119945 46 6 -0.000075013 -0.000084324 0.000004826 47 1 0.000032357 0.000018391 0.000112946 48 1 -0.000042307 -0.000025472 -0.000025545 49 6 -0.000071997 0.000320049 0.000258174 50 6 -0.000140239 -0.000022196 -0.000127101 51 1 0.000061243 0.000044682 -0.000041699 52 1 0.000065484 -0.000016838 -0.000020378 53 1 -0.000043969 -0.000037600 -0.000015475 54 6 -0.000025690 -0.000160503 -0.000313955 55 1 0.000028665 0.000014240 0.000138615 56 6 0.000377237 -0.000031518 0.000205401 57 1 0.000059780 -0.000047767 -0.000042853 58 1 -0.000065721 0.000011716 -0.000222090 59 17 -0.000250585 -0.000067078 0.000108972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828064 RMS 0.000196924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Point Number: 206 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14316 NET REACTION COORDINATE UP TO THIS POINT = 27.93296 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.721243 0.140222 0.330751 2 6 0 -2.064086 0.290468 -0.681624 3 6 0 -2.305284 -0.941033 -0.203354 4 6 0 -3.185774 -1.893605 -0.976265 5 6 0 -4.604010 -2.067145 -0.375552 6 6 0 -5.441513 -0.835620 -0.567065 7 1 0 -2.517002 0.544137 -1.641679 8 1 0 -3.283718 -1.558157 -2.013737 9 1 0 -2.718640 -2.884905 -1.008881 10 1 0 -5.075796 -2.916589 -0.887579 11 1 0 -4.520008 -2.341419 0.680351 12 1 0 -5.731159 -0.637918 -1.602183 13 6 0 -6.438235 1.391881 -0.094513 14 1 0 -6.750851 1.360747 -1.140328 15 1 0 -7.310637 1.597971 0.535870 16 1 0 -5.772742 2.252259 0.026889 17 6 0 -5.306847 0.106035 1.772423 18 1 0 -4.537826 0.866705 1.940911 19 1 0 -6.141447 0.364887 2.433438 20 1 0 -4.888600 -0.849345 2.086058 21 6 0 -1.722557 -1.497554 1.066354 22 1 0 -1.025217 -2.312002 0.838556 23 1 0 -1.182084 -0.752910 1.650246 24 1 0 -2.494989 -1.927372 1.715280 25 6 0 -1.204311 1.369806 -0.099677 26 1 0 -1.805682 2.281286 0.012879 27 1 0 -0.848183 1.111602 0.900699 28 6 0 0.011772 1.691653 -0.993947 29 1 0 0.639689 0.799741 -1.063871 30 1 0 -0.344489 1.896434 -2.011696 31 6 0 1.910981 2.782999 0.244259 32 1 0 2.397889 3.713331 0.537655 33 6 0 0.801237 2.881551 -0.503180 34 6 0 0.256704 4.225206 -0.906868 35 1 0 -0.790907 4.345530 -0.606093 36 1 0 0.826326 5.043385 -0.461846 37 1 0 0.285670 4.345022 -1.996422 38 6 0 2.601010 1.539478 0.718138 39 1 0 2.016401 0.642717 0.491454 40 7 0 -8.072015 -1.970293 0.251326 41 1 0 -8.239841 -2.611185 -0.524701 42 1 0 -7.983098 -2.507587 1.113601 43 1 0 -8.862773 -1.331342 0.334486 44 1 0 -7.161594 -1.410704 0.071710 45 1 0 2.689490 1.583219 1.810718 46 6 0 4.005875 1.388673 0.102441 47 1 0 3.909249 1.349872 -0.986564 48 1 0 4.586910 2.291466 0.333682 49 6 0 4.760663 0.177716 0.591145 50 6 0 5.181158 0.207585 2.033150 51 1 0 4.316532 0.147279 2.703043 52 1 0 5.863349 -0.599410 2.299704 53 1 0 5.686174 1.153454 2.255964 54 6 0 5.019973 -0.829803 -0.258780 55 1 0 4.699376 -0.724814 -1.293079 56 6 0 5.729213 -2.098230 0.049064 57 1 0 5.182418 -2.961980 -0.331321 58 1 0 5.916901 -2.243312 1.110406 59 17 0 7.348999 -2.171906 -0.768134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625229 0.0662824 0.0593985 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.5681848028 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000039 -0.000038 -0.000096 Rot= 1.000000 -0.000013 0.000004 -0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017117 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95785897D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019545 -0.000081597 -0.000303248 2 6 0.000004330 0.000038123 0.000145140 3 6 -0.000069260 -0.000184941 -0.000198573 4 6 0.000104667 0.000322656 0.000077518 5 6 0.000123093 -0.000303814 0.000062173 6 6 -0.000377065 0.000415182 -0.000108062 7 1 -0.000020737 -0.000019744 -0.000032602 8 1 0.000022195 -0.000016120 -0.000000175 9 1 0.000065798 -0.000043747 -0.000004508 10 1 -0.000015126 0.000062278 0.000025963 11 1 0.000014820 -0.000038311 0.000033739 12 1 0.000040964 -0.000006960 0.000072037 13 6 0.000008171 -0.000597591 -0.000107071 14 1 -0.000028138 -0.000006718 0.000037569 15 1 -0.000075059 0.000029858 0.000031670 16 1 0.000219443 0.000408231 0.000079997 17 6 -0.000360593 0.000269675 0.000112518 18 1 0.000121796 0.000127996 0.000045085 19 1 0.000063389 0.000015661 -0.000022092 20 1 0.000189323 -0.000367715 0.000095989 21 6 -0.000111683 0.000035780 0.000164115 22 1 -0.000042701 0.000028699 0.000048171 23 1 -0.000070617 -0.000127924 -0.000080593 24 1 0.000213510 0.000131284 -0.000103314 25 6 0.000137230 -0.000057482 0.000015525 26 1 -0.000042258 0.000025316 -0.000033696 27 1 -0.000048787 -0.000000081 -0.000056335 28 6 -0.000116206 0.000058075 -0.000052683 29 1 0.000021428 -0.000023823 0.000027155 30 1 0.000038516 -0.000002276 0.000049894 31 6 0.000069309 -0.000155431 0.000038672 32 1 0.000038946 0.000057526 0.000011199 33 6 -0.000114464 0.000073318 -0.000044375 34 6 0.000059594 -0.000192379 -0.000030532 35 1 0.000085036 -0.000010270 0.000033783 36 1 0.000022635 0.000008612 -0.000046095 37 1 -0.000042402 0.000006346 0.000116512 38 6 -0.000270963 -0.000100101 -0.000121775 39 1 -0.000014087 0.000075972 0.000025532 40 7 0.000077326 -0.000105916 -0.000182170 41 1 -0.000001929 0.000136872 0.000088027 42 1 0.000012312 -0.000107624 0.000164208 43 1 -0.000002188 -0.000005522 -0.000057599 44 1 -0.000023000 0.000088389 -0.000043244 45 1 0.000016954 0.000035878 0.000098170 46 6 0.000115301 0.000121350 0.000014496 47 1 -0.000023807 -0.000015299 -0.000089371 48 1 0.000054532 -0.000025896 0.000001013 49 6 0.000042846 -0.000210899 -0.000145720 50 6 0.000019248 0.000121659 0.000078789 51 1 -0.000003205 -0.000005399 0.000022278 52 1 -0.000007374 0.000019666 0.000007559 53 1 -0.000034930 -0.000045160 0.000001317 54 6 0.000019745 0.000092378 0.000166475 55 1 -0.000041977 -0.000002834 -0.000138329 56 6 -0.000152501 0.000022892 -0.000113031 57 1 -0.000023880 0.000028218 0.000027516 58 1 0.000028175 -0.000027650 0.000126498 59 17 0.000103848 0.000031336 -0.000031112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597591 RMS 0.000122332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Point Number: 207 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 28.06685 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.723962 0.139694 0.330668 2 6 0 -2.063445 0.292045 -0.680996 3 6 0 -2.304654 -0.939824 -0.203804 4 6 0 -3.185480 -1.890572 -0.976825 5 6 0 -4.603316 -2.066500 -0.375030 6 6 0 -5.443025 -0.835184 -0.567331 7 1 0 -2.516373 0.545858 -1.641150 8 1 0 -3.284238 -1.553724 -2.013738 9 1 0 -2.717389 -2.881727 -1.011774 10 1 0 -5.074638 -2.916409 -0.886322 11 1 0 -4.518199 -2.340182 0.680998 12 1 0 -5.731106 -0.637759 -1.602593 13 6 0 -6.442120 1.389860 -0.094216 14 1 0 -6.746830 1.362358 -1.142285 15 1 0 -7.320933 1.589774 0.530335 16 1 0 -5.781498 2.254518 0.038082 17 6 0 -5.309860 0.106127 1.773064 18 1 0 -4.525774 0.853175 1.936127 19 1 0 -6.138549 0.384248 2.433036 20 1 0 -4.907871 -0.855810 2.091976 21 6 0 -1.722985 -1.495925 1.066549 22 1 0 -1.041773 -2.324341 0.841515 23 1 0 -1.165349 -0.756539 1.639841 24 1 0 -2.497226 -1.905635 1.724980 25 6 0 -1.203204 1.370838 -0.099490 26 1 0 -1.804502 2.282618 0.012524 27 1 0 -0.847449 1.112945 0.900903 28 6 0 0.012301 1.691863 -0.994158 29 1 0 0.639857 0.799544 -1.064074 30 1 0 -0.343809 1.896966 -2.011651 31 6 0 1.912232 2.781218 0.244156 32 1 0 2.400298 3.711282 0.537266 33 6 0 0.802678 2.880846 -0.503402 34 6 0 0.259778 4.224699 -0.905997 35 1 0 -0.784744 4.349192 -0.597111 36 1 0 0.835345 5.042128 -0.467371 37 1 0 0.280471 4.342833 -1.995532 38 6 0 2.600797 1.537506 0.717564 39 1 0 2.015958 0.641300 0.490491 40 7 0 -8.070035 -1.973823 0.250922 41 1 0 -8.232074 -2.622429 -0.519546 42 1 0 -7.985367 -2.501578 1.119878 43 1 0 -8.862620 -1.335332 0.321758 44 1 0 -7.160424 -1.412713 0.070499 45 1 0 2.689674 1.581102 1.810474 46 6 0 4.006281 1.388159 0.101619 47 1 0 3.909272 1.349146 -0.987576 48 1 0 4.587118 2.290969 0.332927 49 6 0 4.761173 0.177503 0.590605 50 6 0 5.181528 0.209223 2.032878 51 1 0 4.316660 0.151467 2.702834 52 1 0 5.861971 -0.598808 2.300947 53 1 0 5.688316 1.154307 2.254386 54 6 0 5.019582 -0.830240 -0.258852 55 1 0 4.698103 -0.725950 -1.293404 56 6 0 5.728545 -2.098466 0.049316 57 1 0 5.181782 -2.962234 -0.330976 58 1 0 5.916620 -2.243600 1.110900 59 17 0 7.348747 -2.171405 -0.767888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3626501 0.0662741 0.0593948 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.6269622030 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000020 0.000002 0.000022 Rot= 1.000000 0.000017 0.000002 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017348 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96502828D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039470 0.000026723 0.000226952 2 6 -0.000042007 -0.000028270 -0.000138197 3 6 0.000065245 0.000181129 0.000184176 4 6 -0.000074897 -0.000318283 -0.000050103 5 6 -0.000055655 0.000253006 -0.000061390 6 6 0.000286902 -0.000376305 0.000141736 7 1 0.000014936 0.000003841 0.000034776 8 1 -0.000039432 0.000006506 -0.000004859 9 1 -0.000080263 0.000102721 0.000007940 10 1 0.000004660 -0.000035076 -0.000053307 11 1 -0.000010237 0.000024407 -0.000014910 12 1 -0.000052296 0.000042496 -0.000084004 13 6 0.000086485 0.000691422 0.000276981 14 1 0.000011129 0.000059487 -0.000066361 15 1 0.000194946 -0.000094761 -0.000136837 16 1 -0.000355307 -0.000491501 -0.000166319 17 6 0.000290234 -0.000245832 -0.000045572 18 1 -0.000095248 -0.000043550 -0.000003191 19 1 -0.000068075 -0.000031147 0.000026908 20 1 -0.000121950 0.000255228 -0.000078932 21 6 0.000059496 -0.000010306 -0.000193339 22 1 0.000040914 -0.000073926 -0.000039197 23 1 0.000086055 0.000172494 0.000074417 24 1 -0.000212360 -0.000087654 0.000143807 25 6 -0.000108236 0.000096708 -0.000010097 26 1 0.000019029 -0.000043921 0.000001006 27 1 0.000010308 0.000003676 0.000043531 28 6 0.000098377 -0.000073112 0.000040811 29 1 -0.000039077 0.000021569 0.000001440 30 1 -0.000027526 -0.000000113 -0.000064850 31 6 -0.000070924 0.000154937 -0.000024724 32 1 -0.000032271 -0.000069170 -0.000012548 33 6 0.000134896 -0.000011931 0.000034611 34 6 0.000000402 0.000139907 0.000042698 35 1 -0.000098959 0.000021942 0.000050023 36 1 0.000031373 0.000011802 0.000023912 37 1 -0.000029312 -0.000029751 -0.000140328 38 6 0.000265752 0.000083478 0.000136625 39 1 -0.000001112 -0.000073955 -0.000019980 40 7 -0.000107879 0.000259548 0.000054637 41 1 0.000035017 -0.000101006 -0.000014702 42 1 -0.000007240 0.000031691 -0.000128233 43 1 0.000073854 -0.000160592 0.000046292 44 1 0.000007710 -0.000066986 0.000030849 45 1 -0.000026246 -0.000016970 -0.000123461 46 6 -0.000160284 -0.000110933 -0.000036844 47 1 0.000014070 0.000010217 0.000062408 48 1 -0.000019039 0.000036063 0.000014291 49 6 -0.000057618 0.000152558 0.000107742 50 6 0.000004512 -0.000147826 -0.000016495 51 1 0.000034138 0.000006245 -0.000048071 52 1 0.000001076 0.000040350 0.000002846 53 1 -0.000007063 0.000022078 -0.000020803 54 6 -0.000022269 -0.000098851 -0.000145329 55 1 0.000059341 0.000001781 0.000146988 56 6 0.000057452 -0.000070267 0.000048722 57 1 0.000013077 -0.000007515 0.000004147 58 1 -0.000031826 0.000024284 -0.000068887 59 17 0.000013751 -0.000018784 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691422 RMS 0.000122849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Point Number: 208 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13664 NET REACTION COORDINATE UP TO THIS POINT = 28.20349 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.724338 0.139372 0.331501 2 6 0 -2.063244 0.292214 -0.682744 3 6 0 -2.305042 -0.938893 -0.203718 4 6 0 -3.185905 -1.891111 -0.976790 5 6 0 -4.603386 -2.066341 -0.375054 6 6 0 -5.442695 -0.835929 -0.566440 7 1 0 -2.514882 0.544907 -1.643665 8 1 0 -3.285250 -1.554184 -2.013690 9 1 0 -2.718458 -2.881996 -1.011345 10 1 0 -5.074229 -2.916368 -0.886812 11 1 0 -4.518191 -2.340162 0.680869 12 1 0 -5.732331 -0.638010 -1.601563 13 6 0 -6.442537 1.390704 -0.093801 14 1 0 -6.757086 1.358729 -1.139026 15 1 0 -7.313495 1.597089 0.537856 16 1 0 -5.777145 2.250683 0.024889 17 6 0 -5.310256 0.105373 1.773547 18 1 0 -4.527006 0.852895 1.938274 19 1 0 -6.140156 0.382665 2.433000 20 1 0 -4.909400 -0.856329 2.091963 21 6 0 -1.725050 -1.493544 1.067853 22 1 0 -1.064040 -2.339653 0.846383 23 1 0 -1.146195 -0.758921 1.627650 24 1 0 -2.503155 -1.878404 1.738608 25 6 0 -1.204774 1.372592 -0.100910 26 1 0 -1.806871 2.283891 0.008749 27 1 0 -0.850792 1.116444 0.900750 28 6 0 0.012584 1.692698 -0.993767 29 1 0 0.639814 0.800076 -1.061206 30 1 0 -0.341951 1.895937 -2.012496 31 6 0 1.912937 2.783076 0.242806 32 1 0 2.401282 3.712831 0.535237 33 6 0 0.802808 2.882472 -0.503889 34 6 0 0.258293 4.226737 -0.905130 35 1 0 -0.780177 4.358115 -0.577988 36 1 0 0.845329 5.043941 -0.481499 37 1 0 0.259707 4.337476 -1.995999 38 6 0 2.601770 1.539121 0.717293 39 1 0 2.016670 0.642591 0.490930 40 7 0 -8.070011 -1.976740 0.249543 41 1 0 -8.235276 -2.617689 -0.526939 42 1 0 -7.978641 -2.514722 1.111068 43 1 0 -8.863160 -1.341268 0.333929 44 1 0 -7.161541 -1.413597 0.070930 45 1 0 2.689893 1.583386 1.809846 46 6 0 4.006260 1.387232 0.101757 47 1 0 3.909660 1.348050 -0.987223 48 1 0 4.587641 2.289966 0.332583 49 6 0 4.760805 0.176208 0.591097 50 6 0 5.182050 0.206966 2.032903 51 1 0 4.317551 0.151846 2.703264 52 1 0 5.860852 -0.602383 2.300861 53 1 0 5.691298 1.151167 2.253492 54 6 0 5.019743 -0.831729 -0.258510 55 1 0 4.699343 -0.726894 -1.292718 56 6 0 5.729308 -2.100093 0.048902 57 1 0 5.183175 -2.963777 -0.332369 58 1 0 5.916595 -2.245647 1.110374 59 17 0 7.350328 -2.171459 -0.767520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624103 0.0662610 0.0593783 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.4178753048 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000077 -0.000042 -0.000006 Rot= 1.000000 0.000014 -0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017055 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98682928D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056415 -0.000005287 -0.000271818 2 6 0.000022741 0.000034068 0.000109148 3 6 -0.000115573 -0.000214248 -0.000250798 4 6 0.000068669 0.000455824 0.000103094 5 6 0.000055413 -0.000241592 0.000102063 6 6 -0.000401411 0.000548875 -0.000054993 7 1 -0.000020374 -0.000022220 -0.000027859 8 1 0.000036134 -0.000024366 0.000016588 9 1 0.000124015 -0.000123054 -0.000001641 10 1 -0.000054094 0.000011970 0.000018135 11 1 0.000010547 -0.000050502 0.000032650 12 1 0.000063042 -0.000049792 0.000083043 13 6 0.000018876 -0.001078787 -0.000291173 14 1 -0.000016187 -0.000054039 0.000029904 15 1 -0.000227689 0.000063743 0.000140081 16 1 0.000491189 0.000764883 0.000191178 17 6 -0.000249841 0.000297575 0.000133405 18 1 -0.000055221 -0.000065259 -0.000031735 19 1 0.000139995 -0.000074808 -0.000060116 20 1 0.000145866 -0.000157461 0.000069108 21 6 0.000000615 0.000010866 0.000402085 22 1 -0.000115723 0.000205227 0.000075955 23 1 -0.000211126 -0.000293927 -0.000143584 24 1 0.000324808 0.000139610 -0.000282268 25 6 0.000089528 -0.000070421 -0.000029213 26 1 -0.000045803 0.000040995 -0.000015186 27 1 -0.000046825 0.000024848 -0.000047845 28 6 -0.000088649 0.000068649 -0.000050625 29 1 0.000025282 0.000010333 0.000008292 30 1 0.000041022 0.000000775 0.000104477 31 6 0.000116459 -0.000249883 0.000008492 32 1 0.000063214 0.000122656 0.000023944 33 6 -0.000120313 0.000039085 -0.000036290 34 6 -0.000041471 -0.000172864 -0.000072748 35 1 0.000083058 -0.000055951 -0.000029879 36 1 0.000002091 0.000008992 -0.000011205 37 1 0.000027147 0.000054345 0.000144863 38 6 -0.000370404 -0.000102753 -0.000132090 39 1 -0.000032224 0.000094471 0.000034323 40 7 0.000215756 -0.000249749 -0.000100747 41 1 -0.000021699 0.000169379 0.000034988 42 1 -0.000001426 -0.000130655 0.000221838 43 1 -0.000140116 0.000108312 -0.000083700 44 1 -0.000022344 0.000082321 -0.000096278 45 1 0.000040259 0.000029667 0.000122362 46 6 0.000296653 0.000111985 0.000061018 47 1 -0.000022408 -0.000031468 -0.000093227 48 1 0.000062298 -0.000051853 -0.000011951 49 6 0.000045025 -0.000220512 -0.000168009 50 6 0.000044239 0.000167740 0.000015784 51 1 -0.000042072 -0.000008992 0.000048531 52 1 0.000002335 0.000005774 -0.000003100 53 1 -0.000052576 -0.000074104 -0.000000274 54 6 0.000064963 0.000089019 0.000231982 55 1 -0.000107269 0.000022642 -0.000235364 56 6 0.000022952 0.000152983 -0.000023535 57 1 0.000015668 -0.000014826 -0.000017884 58 1 0.000032404 -0.000037951 0.000040538 59 17 -0.000113011 -0.000010291 0.000067268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078787 RMS 0.000171077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Point Number: 209 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14290 NET REACTION COORDINATE UP TO THIS POINT = 28.34639 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.725621 0.138986 0.331269 2 6 0 -2.064501 0.293996 -0.683804 3 6 0 -2.306333 -0.937086 -0.204744 4 6 0 -3.186651 -1.888911 -0.977397 5 6 0 -4.604255 -2.066471 -0.375364 6 6 0 -5.444790 -0.835977 -0.566707 7 1 0 -2.515692 0.545873 -1.645254 8 1 0 -3.286095 -1.551808 -2.014168 9 1 0 -2.717462 -2.879603 -1.012688 10 1 0 -5.074868 -2.916616 -0.887248 11 1 0 -4.518585 -2.341294 0.680399 12 1 0 -5.733850 -0.638806 -1.601856 13 6 0 -6.442367 1.389501 -0.094555 14 1 0 -6.765886 1.353120 -1.136761 15 1 0 -7.308018 1.603227 0.543490 16 1 0 -5.772218 2.250257 0.015706 17 6 0 -5.312424 0.104990 1.773601 18 1 0 -4.545277 0.867543 1.943558 19 1 0 -6.148183 0.360694 2.434230 20 1 0 -4.891320 -0.850256 2.086557 21 6 0 -1.726115 -1.491425 1.067176 22 1 0 -1.055843 -2.329234 0.844985 23 1 0 -1.157679 -0.754577 1.633062 24 1 0 -2.502805 -1.887459 1.731362 25 6 0 -1.206543 1.374644 -0.102171 26 1 0 -1.808547 2.286617 0.003761 27 1 0 -0.855618 1.120711 0.901078 28 6 0 0.013258 1.692242 -0.992417 29 1 0 0.639961 0.799059 -1.057615 30 1 0 -0.338806 1.894601 -2.011954 31 6 0 1.915166 2.782106 0.242249 32 1 0 2.404183 3.712356 0.533337 33 6 0 0.803829 2.881427 -0.502843 34 6 0 0.258915 4.225633 -0.902937 35 1 0 -0.778858 4.357075 -0.574193 36 1 0 0.846540 5.042625 -0.479624 37 1 0 0.259194 4.337810 -1.993187 38 6 0 2.603829 1.538777 0.716668 39 1 0 2.018567 0.642365 0.491236 40 7 0 -8.068912 -1.981037 0.251169 41 1 0 -8.241425 -2.611077 -0.532132 42 1 0 -7.970168 -2.530295 1.105217 43 1 0 -8.861693 -1.346474 0.349872 44 1 0 -7.162478 -1.414923 0.070517 45 1 0 2.693101 1.583871 1.809386 46 6 0 4.009367 1.388104 0.100755 47 1 0 3.912377 1.348326 -0.988444 48 1 0 4.590995 2.290527 0.331522 49 6 0 4.762980 0.177248 0.590272 50 6 0 5.182981 0.208895 2.032513 51 1 0 4.317656 0.152909 2.702127 52 1 0 5.861952 -0.600046 2.301393 53 1 0 5.691163 1.153291 2.253653 54 6 0 5.021120 -0.830748 -0.258846 55 1 0 4.699590 -0.726598 -1.293481 56 6 0 5.729750 -2.098886 0.050163 57 1 0 5.182847 -2.962868 -0.329721 58 1 0 5.917605 -2.243642 1.111687 59 17 0 7.348967 -2.173274 -0.766871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624335 0.0662497 0.0593678 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.4613971590 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000034 0.000044 0.000012 Rot= 1.000000 -0.000009 0.000002 -0.000017 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017430 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97242902D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048850 -0.000047455 0.000078470 2 6 -0.000038233 -0.000037809 -0.000026858 3 6 0.000055880 0.000105376 0.000140931 4 6 0.000010863 -0.000284307 -0.000039123 5 6 0.000053059 0.000019294 -0.000019265 6 6 0.000118151 -0.000267398 0.000052768 7 1 -0.000005109 0.000015992 0.000035022 8 1 -0.000041429 -0.000014214 -0.000011103 9 1 -0.000106714 0.000137101 0.000005036 10 1 0.000041828 0.000044750 -0.000019277 11 1 -0.000024489 0.000053212 -0.000053014 12 1 -0.000020758 0.000055906 -0.000036641 13 6 0.000086954 0.000873417 0.000344235 14 1 0.000059614 0.000075777 -0.000066211 15 1 0.000181518 -0.000124319 -0.000204002 16 1 -0.000468942 -0.000587575 -0.000131730 17 6 0.000057388 -0.000183759 0.000053817 18 1 0.000002488 0.000050871 0.000009657 19 1 0.000029675 0.000022338 -0.000027644 20 1 -0.000047179 0.000093954 -0.000015431 21 6 -0.000162408 0.000089285 -0.000224508 22 1 0.000122882 -0.000123058 -0.000045293 23 1 0.000070800 0.000155554 0.000088559 24 1 -0.000105522 -0.000067998 0.000130244 25 6 0.000007970 0.000078174 0.000045076 26 1 0.000019649 -0.000027931 -0.000017840 27 1 -0.000018141 -0.000029559 -0.000024097 28 6 -0.000041849 -0.000111562 -0.000022212 29 1 -0.000031869 -0.000017407 0.000027312 30 1 -0.000001339 0.000022129 -0.000035658 31 6 -0.000084993 0.000169319 -0.000039006 32 1 -0.000053342 -0.000092963 -0.000011184 33 6 0.000054140 0.000148367 0.000037856 34 6 0.000076678 0.000033342 0.000175230 35 1 -0.000020797 -0.000043268 -0.000018747 36 1 -0.000005974 -0.000004931 0.000023177 37 1 -0.000006081 -0.000000130 -0.000170442 38 6 0.000312695 0.000090952 0.000030059 39 1 0.000042186 -0.000042739 -0.000030850 40 7 -0.000083145 0.000210166 0.000141562 41 1 -0.000025138 -0.000146926 -0.000158549 42 1 0.000016732 0.000097519 -0.000099714 43 1 0.000127856 -0.000120727 0.000022890 44 1 0.000022228 -0.000084814 0.000098709 45 1 -0.000030060 -0.000007364 -0.000053734 46 6 -0.000350751 -0.000034631 -0.000096496 47 1 0.000005706 0.000039820 0.000081695 48 1 -0.000034827 0.000053015 0.000016703 49 6 0.000025719 0.000084511 0.000125756 50 6 -0.000050450 -0.000104573 0.000066148 51 1 0.000073698 0.000011452 -0.000057159 52 1 0.000015163 0.000025816 -0.000001307 53 1 0.000000635 0.000037510 0.000000442 54 6 -0.000060757 -0.000101932 -0.000184118 55 1 0.000108694 -0.000029330 0.000191535 56 6 -0.000188385 -0.000245164 -0.000046410 57 1 -0.000027793 0.000050248 0.000061428 58 1 -0.000033639 0.000034449 0.000031808 59 17 0.000320410 0.000004229 -0.000128501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873417 RMS 0.000132152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Point Number: 210 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13403 NET REACTION COORDINATE UP TO THIS POINT = 28.48042 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.726326 0.138992 0.331565 2 6 0 -2.065421 0.295299 -0.682827 3 6 0 -2.307019 -0.935787 -0.203890 4 6 0 -3.185788 -1.889292 -0.977271 5 6 0 -4.603247 -2.066096 -0.376300 6 6 0 -5.444135 -0.836004 -0.566781 7 1 0 -2.517244 0.547875 -1.643693 8 1 0 -3.284869 -1.553372 -2.014495 9 1 0 -2.717133 -2.879538 -1.010828 10 1 0 -5.073318 -2.915552 -0.889221 11 1 0 -4.519017 -2.340842 0.679348 12 1 0 -5.734810 -0.637800 -1.601525 13 6 0 -6.445782 1.389936 -0.093338 14 1 0 -6.769028 1.353402 -1.135821 15 1 0 -7.310329 1.602567 0.544737 16 1 0 -5.776497 2.247808 0.014876 17 6 0 -5.313272 0.105713 1.774050 18 1 0 -4.560184 0.882192 1.948464 19 1 0 -6.154346 0.345199 2.434712 20 1 0 -4.876376 -0.843531 2.083714 21 6 0 -1.726733 -1.490009 1.067482 22 1 0 -1.033809 -2.309728 0.843224 23 1 0 -1.181256 -0.745620 1.647345 24 1 0 -2.500310 -1.912013 1.720125 25 6 0 -1.206338 1.375430 -0.101539 26 1 0 -1.807506 2.287661 0.005889 27 1 0 -0.853955 1.119461 0.900493 28 6 0 0.012471 1.692871 -0.993211 29 1 0 0.638658 0.799259 -1.058420 30 1 0 -0.339966 1.895897 -2.012548 31 6 0 1.914394 2.782871 0.242268 32 1 0 2.402760 3.712623 0.534643 33 6 0 0.803461 2.882417 -0.503211 34 6 0 0.259991 4.226492 -0.904478 35 1 0 -0.783641 4.351348 -0.592275 36 1 0 0.837330 5.043669 -0.467920 37 1 0 0.276633 4.343509 -1.994778 38 6 0 2.603738 1.539022 0.716064 39 1 0 2.018498 0.642614 0.490062 40 7 0 -8.067448 -1.982130 0.250918 41 1 0 -8.240175 -2.611835 -0.533424 42 1 0 -7.968305 -2.532567 1.103815 43 1 0 -8.859589 -1.347739 0.351814 44 1 0 -7.160357 -1.416958 0.072236 45 1 0 2.692533 1.583479 1.808740 46 6 0 4.007523 1.386851 0.099833 47 1 0 3.910661 1.347233 -0.989030 48 1 0 4.589317 2.289582 0.329855 49 6 0 4.762159 0.175817 0.590471 50 6 0 5.182541 0.207924 2.032815 51 1 0 4.317945 0.150338 2.702632 52 1 0 5.863449 -0.599772 2.300927 53 1 0 5.689198 1.153364 2.253983 54 6 0 5.020840 -0.833193 -0.258084 55 1 0 4.701676 -0.729074 -1.292580 56 6 0 5.729786 -2.101696 0.050297 57 1 0 5.183233 -2.965405 -0.329798 58 1 0 5.917494 -2.246140 1.112041 59 17 0 7.351586 -2.172849 -0.767055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623124 0.0662379 0.0593565 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.2593667923 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000048 -0.000025 -0.000010 Rot= 1.000000 -0.000007 0.000004 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016830 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95110066D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020711 -0.000068828 -0.000173197 2 6 -0.000047501 0.000089386 -0.000033274 3 6 -0.000115784 -0.000144194 -0.000210717 4 6 -0.000002240 0.000454866 0.000067089 5 6 -0.000122468 0.000124398 0.000020546 6 6 -0.000263292 0.000552212 0.000115138 7 1 -0.000001755 -0.000033781 -0.000048838 8 1 0.000042328 0.000002574 0.000013390 9 1 0.000173663 -0.000197021 -0.000000699 10 1 -0.000111450 -0.000117467 -0.000014230 11 1 0.000042715 -0.000084402 0.000083135 12 1 0.000070967 -0.000082955 0.000052574 13 6 0.000013102 -0.001348797 -0.000424533 14 1 -0.000053819 -0.000007334 0.000070733 15 1 -0.000292008 -0.000004219 0.000167989 16 1 0.000610792 0.000985827 0.000182772 17 6 0.000102433 0.000258025 0.000161956 18 1 -0.000244421 -0.000389524 -0.000094422 19 1 0.000174697 -0.000078252 -0.000081173 20 1 -0.000065663 0.000188311 -0.000026011 21 6 0.000319559 -0.000119046 0.000382782 22 1 -0.000216288 0.000211419 0.000075363 23 1 -0.000116051 -0.000196873 -0.000143461 24 1 0.000150055 0.000091481 -0.000163021 25 6 -0.000106540 -0.000039894 -0.000088181 26 1 -0.000013957 0.000009265 0.000034197 27 1 0.000031526 0.000052044 0.000078140 28 6 0.000138886 0.000119704 0.000095812 29 1 0.000011347 0.000079973 -0.000041613 30 1 -0.000021987 -0.000020957 0.000014910 31 6 0.000067163 -0.000280696 0.000054274 32 1 0.000064648 0.000133160 0.000022539 33 6 0.000033254 -0.000260127 -0.000008924 34 6 -0.000192275 -0.000029911 -0.000342555 35 1 -0.000005412 0.000044688 0.000045381 36 1 0.000050760 0.000049381 -0.000017048 37 1 0.000014720 0.000018304 0.000233206 38 6 -0.000457698 -0.000053548 0.000026199 39 1 -0.000074119 0.000037712 0.000049187 40 7 0.000112188 -0.000438880 -0.000121313 41 1 0.000019762 0.000289960 0.000207396 42 1 -0.000025082 -0.000102486 0.000124765 43 1 -0.000108269 0.000092994 -0.000088265 44 1 0.000006982 0.000128805 -0.000148466 45 1 0.000032314 -0.000000050 0.000005794 46 6 0.000596496 -0.000017321 0.000188269 47 1 -0.000025779 -0.000096342 -0.000139935 48 1 0.000043747 -0.000069905 -0.000005367 49 6 -0.000051104 -0.000095935 -0.000184817 50 6 0.000130781 0.000046107 -0.000157558 51 1 -0.000108631 -0.000021889 0.000090910 52 1 -0.000044021 0.000053369 -0.000013132 53 1 -0.000054574 -0.000068678 -0.000042150 54 6 0.000124847 0.000136082 0.000342582 55 1 -0.000201427 0.000058868 -0.000320276 56 6 0.000352768 0.000404930 0.000093834 57 1 0.000055028 -0.000117577 -0.000126261 58 1 0.000057758 -0.000039542 -0.000090158 59 17 -0.000480960 -0.000087417 0.000248734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348797 RMS 0.000211584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 20 Point Number: 211 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14212 NET REACTION COORDINATE UP TO THIS POINT = 28.62253 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.726712 0.138786 0.331254 2 6 0 -2.065916 0.296565 -0.683531 3 6 0 -2.306973 -0.934685 -0.204302 4 6 0 -3.186172 -1.887626 -0.977038 5 6 0 -4.604125 -2.065366 -0.375900 6 6 0 -5.444993 -0.835445 -0.566926 7 1 0 -2.518332 0.549086 -1.644266 8 1 0 -3.284935 -1.551569 -2.014221 9 1 0 -2.716130 -2.878001 -1.011035 10 1 0 -5.074237 -2.915857 -0.888134 11 1 0 -4.518584 -2.340472 0.679940 12 1 0 -5.734092 -0.638138 -1.602067 13 6 0 -6.446676 1.388074 -0.093699 14 1 0 -6.762165 1.356305 -1.138386 15 1 0 -7.319287 1.592124 0.538397 16 1 0 -5.782944 2.252606 0.027201 17 6 0 -5.313531 0.105298 1.773644 18 1 0 -4.556294 0.876282 1.946177 19 1 0 -6.152430 0.349219 2.434606 20 1 0 -4.881249 -0.845212 2.083837 21 6 0 -1.723384 -1.489928 1.066236 22 1 0 -1.016591 -2.296263 0.838052 23 1 0 -1.193253 -0.741844 1.655465 24 1 0 -2.494175 -1.930924 1.709775 25 6 0 -1.205895 1.375887 -0.102118 26 1 0 -1.806128 2.288520 0.006823 27 1 0 -0.852498 1.119759 0.899849 28 6 0 0.013144 1.693677 -0.993964 29 1 0 0.639075 0.800314 -1.062006 30 1 0 -0.340618 1.898164 -2.012771 31 6 0 1.914157 2.781435 0.244363 32 1 0 2.402075 3.711328 0.538186 33 6 0 0.804242 2.881553 -0.502638 34 6 0 0.260875 4.226289 -0.905052 35 1 0 -0.787562 4.346501 -0.607228 36 1 0 0.829377 5.043548 -0.456349 37 1 0 0.294031 4.349227 -1.993746 38 6 0 2.603275 1.537410 0.716569 39 1 0 2.018334 0.641131 0.489263 40 7 0 -8.067951 -1.984671 0.252327 41 1 0 -8.236715 -2.620650 -0.526645 42 1 0 -7.972905 -2.527134 1.110877 43 1 0 -8.861144 -1.349798 0.342511 44 1 0 -7.161498 -1.418598 0.071325 45 1 0 2.692307 1.580087 1.809167 46 6 0 4.009434 1.388001 0.100694 47 1 0 3.912316 1.348107 -0.988672 48 1 0 4.590325 2.290778 0.331820 49 6 0 4.763510 0.177584 0.589586 50 6 0 5.184275 0.208785 2.031343 51 1 0 4.319628 0.149058 2.701657 52 1 0 5.866217 -0.597947 2.298860 53 1 0 5.689376 1.154782 2.252934 54 6 0 5.021825 -0.830343 -0.259419 55 1 0 4.699835 -0.726675 -1.294078 56 6 0 5.730288 -2.098384 0.050511 57 1 0 5.183062 -2.962661 -0.328583 58 1 0 5.918056 -2.242335 1.112163 59 17 0 7.348737 -2.175301 -0.765952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623639 0.0662403 0.0593578 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.3814643737 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000083 0.000030 -0.000040 Rot= 1.000000 -0.000018 0.000003 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016540 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93400868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016864 0.000235674 0.000122703 2 6 0.000007945 -0.000056270 0.000148376 3 6 0.000112481 0.000108928 0.000132318 4 6 0.000059800 -0.000246265 -0.000035788 5 6 0.000193142 -0.000249007 0.000045627 6 6 0.000085511 -0.000300266 -0.000158195 7 1 0.000005862 0.000001377 0.000067276 8 1 -0.000027504 -0.000009533 0.000000930 9 1 -0.000133115 0.000130255 0.000009921 10 1 0.000086907 0.000148322 0.000045598 11 1 -0.000065212 0.000069305 -0.000120252 12 1 -0.000032434 0.000048325 -0.000008608 13 6 0.000053084 0.000888359 0.000536125 14 1 0.000072913 -0.000030780 -0.000140549 15 1 0.000303033 -0.000025092 -0.000200528 16 1 -0.000555865 -0.000740834 -0.000124092 17 6 -0.000248819 -0.000170087 -0.000168102 18 1 0.000256347 0.000300171 0.000047578 19 1 -0.000062294 0.000056349 0.000046874 20 1 0.000062349 -0.000220926 0.000070456 21 6 -0.000271331 0.000004851 -0.000029031 22 1 -0.000075980 0.000092386 0.000067711 23 1 -0.000119261 -0.000201113 -0.000152507 24 1 0.000294462 0.000208017 -0.000122633 25 6 0.000190555 -0.000033405 0.000084577 26 1 -0.000031298 0.000032320 -0.000053617 27 1 -0.000079083 -0.000036283 -0.000108630 28 6 -0.000268983 -0.000115047 -0.000228356 29 1 0.000008714 -0.000096914 0.000064131 30 1 0.000071859 0.000022938 0.000102903 31 6 -0.000045139 0.000113286 -0.000041749 32 1 -0.000030182 -0.000052136 -0.000013757 33 6 -0.000138306 0.000439746 -0.000008402 34 6 0.000277429 -0.000040153 0.000301491 35 1 0.000091503 -0.000040880 0.000009629 36 1 -0.000042477 -0.000108024 -0.000065763 37 1 -0.000105457 -0.000039296 -0.000145571 38 6 0.000354645 -0.000001654 -0.000103401 39 1 0.000078620 0.000013446 -0.000043388 40 7 0.000156829 0.000403333 0.000132991 41 1 -0.000027158 -0.000268989 -0.000338372 42 1 0.000066498 0.000015885 0.000050498 43 1 -0.000087794 -0.000005178 0.000051076 44 1 -0.000014073 -0.000141385 0.000088115 45 1 -0.000009334 0.000022752 0.000092065 46 6 -0.000645868 0.000051026 -0.000254168 47 1 0.000023873 0.000107416 0.000192937 48 1 -0.000036846 0.000055797 0.000004578 49 6 0.000076654 -0.000018618 0.000132489 50 6 -0.000093542 0.000064882 0.000238626 51 1 0.000110923 0.000032949 -0.000083584 52 1 0.000060397 -0.000024895 0.000009726 53 1 -0.000013385 -0.000000327 0.000043545 54 6 -0.000091538 -0.000170369 -0.000317702 55 1 0.000154717 -0.000046919 0.000255614 56 6 -0.000394110 -0.000403976 -0.000012500 57 1 -0.000064287 0.000125484 0.000126071 58 1 -0.000079569 0.000037944 0.000034853 59 17 0.000590060 0.000063099 -0.000278164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888359 RMS 0.000188244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 20 Point Number: 212 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13049 NET REACTION COORDINATE UP TO THIS POINT = 28.75302 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.728579 0.138315 0.331941 2 6 0 -2.065827 0.297724 -0.682001 3 6 0 -2.306394 -0.934085 -0.204583 4 6 0 -3.185621 -1.886991 -0.977741 5 6 0 -4.602713 -2.065054 -0.375851 6 6 0 -5.444574 -0.835365 -0.567037 7 1 0 -2.519237 0.551558 -1.641766 8 1 0 -3.285385 -1.550217 -2.014657 9 1 0 -2.716337 -2.877127 -1.012108 10 1 0 -5.072736 -2.915170 -0.887744 11 1 0 -4.517805 -2.339164 0.679872 12 1 0 -5.734060 -0.637412 -1.602030 13 6 0 -6.450461 1.387355 -0.091693 14 1 0 -6.752166 1.360438 -1.141007 15 1 0 -7.330462 1.583505 0.531182 16 1 0 -5.792916 2.251477 0.042652 17 6 0 -5.314791 0.104254 1.774010 18 1 0 -4.541659 0.861812 1.940498 19 1 0 -6.147383 0.368675 2.434785 20 1 0 -4.900275 -0.852780 2.089806 21 6 0 -1.723635 -1.490375 1.064705 22 1 0 -1.023170 -2.302016 0.836996 23 1 0 -1.186276 -0.745374 1.650035 24 1 0 -2.494601 -1.923084 1.712249 25 6 0 -1.204807 1.376188 -0.101070 26 1 0 -1.804906 2.288911 0.009480 27 1 0 -0.849991 1.118406 0.899626 28 6 0 0.012134 1.694595 -0.995030 29 1 0 0.638008 0.800971 -1.064028 30 1 0 -0.342583 1.900475 -2.012734 31 6 0 1.913862 2.781719 0.243613 32 1 0 2.402319 3.711071 0.537735 33 6 0 0.804105 2.882809 -0.503513 34 6 0 0.263689 4.227271 -0.906621 35 1 0 -0.785205 4.348206 -0.610777 36 1 0 0.832229 5.043780 -0.457384 37 1 0 0.297520 4.349200 -1.995966 38 6 0 2.602408 1.537067 0.716111 39 1 0 2.017178 0.641201 0.488157 40 7 0 -8.067279 -1.984009 0.252340 41 1 0 -8.227259 -2.633344 -0.518865 42 1 0 -7.980275 -2.512309 1.120703 43 1 0 -8.862270 -1.348538 0.324494 44 1 0 -7.159412 -1.420555 0.072161 45 1 0 2.690960 1.579667 1.809069 46 6 0 4.006691 1.386511 0.100063 47 1 0 3.910159 1.347672 -0.988743 48 1 0 4.587458 2.289648 0.330964 49 6 0 4.762423 0.176021 0.590166 50 6 0 5.184204 0.209241 2.032354 51 1 0 4.319996 0.151154 2.702754 52 1 0 5.865996 -0.597861 2.300135 53 1 0 5.690266 1.155016 2.252847 54 6 0 5.020723 -0.833078 -0.258276 55 1 0 4.700007 -0.729334 -1.292556 56 6 0 5.729566 -2.101332 0.050694 57 1 0 5.182934 -2.965063 -0.329264 58 1 0 5.916774 -2.245578 1.112449 59 17 0 7.351437 -2.173785 -0.766124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623247 0.0662285 0.0593486 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.2538302180 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000039 -0.000037 -0.000005 Rot= 1.000000 0.000016 0.000002 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96016865 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93846741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011533 -0.000296024 -0.000159559 2 6 -0.000055032 0.000008236 -0.000137496 3 6 -0.000106647 -0.000092922 -0.000118384 4 6 -0.000049679 0.000225653 0.000009680 5 6 -0.000149727 0.000286184 -0.000101597 6 6 -0.000097838 0.000187813 0.000198142 7 1 -0.000017948 -0.000004489 -0.000052952 8 1 0.000013203 -0.000049053 0.000025633 9 1 0.000112831 -0.000098385 -0.000039222 10 1 -0.000048716 -0.000119778 -0.000074529 11 1 0.000060892 -0.000037180 0.000110701 12 1 0.000041561 -0.000029153 0.000020110 13 6 -0.000057230 -0.000636568 -0.000383456 14 1 -0.000059503 0.000062308 0.000190999 15 1 -0.000141791 -0.000043916 0.000072231 16 1 0.000365532 0.000586822 0.000021443 17 6 0.000173912 0.000111134 0.000078198 18 1 -0.000037230 -0.000064202 0.000031561 19 1 -0.000111555 0.000007753 0.000037827 20 1 0.000022103 -0.000030854 -0.000043815 21 6 0.000182242 -0.000065680 0.000032104 22 1 -0.000019196 -0.000068477 0.000005218 23 1 0.000109625 0.000161041 0.000088681 24 1 -0.000136253 -0.000060304 0.000112497 25 6 -0.000082767 0.000101572 -0.000024469 26 1 0.000027962 -0.000045399 0.000017985 27 1 0.000027137 0.000025984 0.000081315 28 6 0.000195581 0.000100098 0.000204102 29 1 -0.000029894 0.000084589 -0.000006938 30 1 -0.000062160 -0.000017091 -0.000134566 31 6 -0.000018556 -0.000117535 0.000055252 32 1 0.000025287 0.000035863 -0.000010489 33 6 0.000180822 -0.000367608 0.000045941 34 6 -0.000254710 0.000116634 -0.000301862 35 1 0.000054386 0.000045715 0.000066901 36 1 0.000045009 0.000058424 -0.000051758 37 1 -0.000027711 0.000017156 0.000196387 38 6 -0.000334983 -0.000014324 0.000111874 39 1 -0.000063664 -0.000000129 0.000045176 40 7 -0.000226542 -0.000288121 -0.000266625 41 1 0.000070714 0.000315805 0.000402177 42 1 -0.000022121 0.000004539 -0.000086906 43 1 0.000171031 -0.000165642 -0.000035590 44 1 -0.000000113 0.000139789 -0.000044617 45 1 0.000000973 -0.000006884 -0.000118807 46 6 0.000530660 -0.000025251 0.000285859 47 1 -0.000040477 -0.000105625 -0.000213239 48 1 0.000041190 -0.000057851 -0.000008178 49 6 -0.000023020 0.000044960 -0.000013666 50 6 0.000029010 -0.000108247 -0.000266805 51 1 -0.000054530 -0.000021419 0.000078361 52 1 -0.000062496 0.000064557 -0.000005486 53 1 -0.000033139 -0.000003490 -0.000058816 54 6 0.000038624 0.000159835 0.000249531 55 1 -0.000114774 0.000009693 -0.000191551 56 6 0.000320496 0.000279702 -0.000016347 57 1 0.000040823 -0.000117953 -0.000112453 58 1 0.000075737 -0.000024617 -0.000023280 59 17 -0.000428870 -0.000057688 0.000227573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636568 RMS 0.000153987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 20 Point Number: 213 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13255 NET REACTION COORDINATE UP TO THIS POINT = 28.88558 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.728498 0.137778 0.332014 2 6 0 -2.064844 0.297134 -0.683042 3 6 0 -2.305863 -0.934492 -0.204662 4 6 0 -3.185712 -1.886348 -0.977945 5 6 0 -4.603185 -2.064549 -0.376205 6 6 0 -5.444854 -0.835414 -0.566677 7 1 0 -2.517500 0.550332 -1.643500 8 1 0 -3.285176 -1.549319 -2.014662 9 1 0 -2.715824 -2.876705 -1.013961 10 1 0 -5.072483 -2.915576 -0.888254 11 1 0 -4.516646 -2.338856 0.679802 12 1 0 -5.733607 -0.637326 -1.601718 13 6 0 -6.450475 1.386621 -0.092028 14 1 0 -6.753980 1.360659 -1.140142 15 1 0 -7.331325 1.581325 0.531919 16 1 0 -5.793192 2.254021 0.043075 17 6 0 -5.314404 0.104134 1.774575 18 1 0 -4.530002 0.850697 1.938338 19 1 0 -6.144258 0.382463 2.433995 20 1 0 -4.913567 -0.858127 2.093084 21 6 0 -1.723477 -1.489540 1.066474 22 1 0 -1.048131 -2.322997 0.842735 23 1 0 -1.159732 -0.750533 1.635214 24 1 0 -2.498497 -1.892264 1.729225 25 6 0 -1.204934 1.376646 -0.101414 26 1 0 -1.805524 2.288793 0.008751 27 1 0 -0.850646 1.120018 0.900059 28 6 0 0.012774 1.695129 -0.994552 29 1 0 0.638491 0.801655 -1.063427 30 1 0 -0.342229 1.899793 -2.013052 31 6 0 1.914299 2.781411 0.243683 32 1 0 2.403539 3.710784 0.536797 33 6 0 0.804959 2.882511 -0.503936 34 6 0 0.262399 4.227870 -0.906132 35 1 0 -0.780325 4.355171 -0.592885 36 1 0 0.841588 5.044540 -0.470727 37 1 0 0.279488 4.345129 -1.995451 38 6 0 2.602036 1.536770 0.716340 39 1 0 2.016693 0.640909 0.488537 40 7 0 -8.067150 -1.985537 0.251183 41 1 0 -8.225471 -2.634983 -0.518824 42 1 0 -7.980443 -2.512543 1.120161 43 1 0 -8.862492 -1.350938 0.321508 44 1 0 -7.160352 -1.419619 0.071128 45 1 0 2.690466 1.579223 1.808916 46 6 0 4.008439 1.386937 0.100901 47 1 0 3.910998 1.346508 -0.988719 48 1 0 4.589356 2.289698 0.331618 49 6 0 4.762758 0.176583 0.589993 50 6 0 5.183826 0.208312 2.031321 51 1 0 4.319618 0.152763 2.702490 52 1 0 5.863105 -0.600280 2.299958 53 1 0 5.692289 1.153022 2.251086 54 6 0 5.021211 -0.831511 -0.258983 55 1 0 4.699234 -0.728141 -1.293630 56 6 0 5.730649 -2.099522 0.050140 57 1 0 5.184211 -2.963842 -0.330097 58 1 0 5.918148 -2.244383 1.111758 59 17 0 7.349761 -2.174523 -0.765591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623111 0.0662332 0.0593520 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.3121290672 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000010 0.000017 0.000007 Rot= 1.000000 0.000012 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017031 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95721983D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013642 0.000402710 0.000279197 2 6 0.000038715 0.000008029 0.000135636 3 6 0.000200541 0.000125497 0.000157246 4 6 0.000071668 -0.000227648 -0.000010951 5 6 0.000236390 -0.000389705 0.000193862 6 6 0.000015165 -0.000118393 -0.000245616 7 1 0.000023847 -0.000016501 0.000057992 8 1 -0.000029909 0.000071491 -0.000041428 9 1 -0.000144175 0.000132260 0.000074328 10 1 0.000011728 0.000149905 0.000076391 11 1 -0.000066245 0.000010906 -0.000150140 12 1 -0.000042961 0.000019577 -0.000046636 13 6 0.000212177 0.000789114 0.000770301 14 1 0.000004141 -0.000038451 -0.000280249 15 1 0.000392378 -0.000054752 -0.000247520 16 1 -0.000552113 -0.000772963 -0.000161110 17 6 -0.000222992 -0.000039624 0.000005941 18 1 -0.000123165 -0.000046175 -0.000023484 19 1 0.000290181 -0.000125099 -0.000142734 20 1 -0.000030845 0.000115696 0.000016638 21 6 -0.000235544 0.000215061 -0.000076990 22 1 0.000092716 -0.000049147 -0.000066670 23 1 -0.000090794 -0.000108155 -0.000085238 24 1 0.000019325 0.000069479 -0.000056759 25 6 0.000129800 -0.000155955 0.000006767 26 1 -0.000072267 0.000066953 -0.000047867 27 1 -0.000069839 -0.000004719 -0.000078084 28 6 -0.000255373 -0.000138884 -0.000304198 29 1 0.000015118 -0.000091255 0.000037363 30 1 0.000107431 0.000004112 0.000208565 31 6 0.000048787 0.000103504 -0.000101025 32 1 -0.000023879 -0.000032322 0.000006316 33 6 -0.000245755 0.000572405 -0.000081272 34 6 0.000462163 -0.000222556 0.000441063 35 1 -0.000174117 -0.000035625 0.000050860 36 1 0.000019993 -0.000023056 0.000056767 37 1 -0.000057139 -0.000067542 -0.000355502 38 6 0.000407225 0.000027943 -0.000139110 39 1 0.000077762 0.000003097 -0.000048985 40 7 0.000186809 0.000488420 0.000165174 41 1 -0.000015415 -0.000285742 -0.000289101 42 1 0.000033145 -0.000038342 0.000022451 43 1 -0.000167904 -0.000021259 0.000049402 44 1 -0.000010034 -0.000165168 0.000034420 45 1 0.000000244 0.000029619 0.000143887 46 6 -0.000714223 -0.000093992 -0.000462174 47 1 0.000079265 0.000135802 0.000382029 48 1 -0.000018908 0.000096978 0.000011156 49 6 -0.000024713 -0.000136227 -0.000059219 50 6 0.000039995 0.000118873 0.000386993 51 1 0.000055740 0.000029118 -0.000118175 52 1 0.000076907 -0.000028707 -0.000002341 53 1 -0.000013112 -0.000034524 0.000059588 54 6 -0.000008310 -0.000210139 -0.000268397 55 1 0.000122713 -0.000001798 0.000234206 56 6 -0.000428675 -0.000291709 0.000028605 57 1 -0.000046343 0.000155419 0.000136421 58 1 -0.000089799 0.000044403 0.000016116 59 17 0.000516118 0.000079765 -0.000254712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789114 RMS 0.000209445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 20 Point Number: 214 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14213 NET REACTION COORDINATE UP TO THIS POINT = 29.02771 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.729156 0.137768 0.332900 2 6 0 -2.064879 0.297688 -0.683886 3 6 0 -2.306059 -0.933808 -0.205656 4 6 0 -3.186288 -1.886159 -0.978456 5 6 0 -4.602849 -2.065261 -0.375160 6 6 0 -5.445270 -0.835701 -0.566272 7 1 0 -2.516464 0.550073 -1.644907 8 1 0 -3.287237 -1.548062 -2.014905 9 1 0 -2.717141 -2.876331 -1.014014 10 1 0 -5.073145 -2.915585 -0.886556 11 1 0 -4.516425 -2.339863 0.680340 12 1 0 -5.734462 -0.638052 -1.601413 13 6 0 -6.448951 1.387389 -0.091333 14 1 0 -6.764141 1.355093 -1.136599 15 1 0 -7.319946 1.592573 0.540288 16 1 0 -5.784965 2.248930 0.027595 17 6 0 -5.315592 0.102777 1.774720 18 1 0 -4.535302 0.852565 1.940033 19 1 0 -6.144962 0.375792 2.435164 20 1 0 -4.910352 -0.857601 2.092001 21 6 0 -1.726167 -1.488527 1.065463 22 1 0 -1.065356 -2.335014 0.843808 23 1 0 -1.146758 -0.754420 1.624833 24 1 0 -2.504401 -1.872586 1.736415 25 6 0 -1.206272 1.377590 -0.102572 26 1 0 -1.807912 2.289828 0.003759 27 1 0 -0.854907 1.123410 0.900439 28 6 0 0.012847 1.694440 -0.993782 29 1 0 0.638593 0.800619 -1.059455 30 1 0 -0.339486 1.897775 -2.012760 31 6 0 1.915820 2.782369 0.241356 32 1 0 2.405689 3.711795 0.532933 33 6 0 0.804813 2.883223 -0.503995 34 6 0 0.263128 4.227668 -0.904738 35 1 0 -0.774680 4.361380 -0.575233 36 1 0 0.852919 5.044013 -0.482845 37 1 0 0.261774 4.337370 -1.996140 38 6 0 2.603328 1.538075 0.715839 39 1 0 2.017346 0.642175 0.489993 40 7 0 -8.066999 -1.985889 0.251095 41 1 0 -8.231304 -2.626020 -0.526249 42 1 0 -7.972763 -2.525393 1.111469 43 1 0 -8.862665 -1.353469 0.337300 44 1 0 -7.160879 -1.419129 0.071396 45 1 0 2.692129 1.582959 1.808725 46 6 0 4.007235 1.385320 0.099762 47 1 0 3.910746 1.346054 -0.988780 48 1 0 4.588962 2.288181 0.329876 49 6 0 4.761920 0.174751 0.590467 50 6 0 5.183464 0.208368 2.032925 51 1 0 4.318201 0.154718 2.702511 52 1 0 5.861503 -0.601269 2.302332 53 1 0 5.693209 1.152299 2.252576 54 6 0 5.020406 -0.834142 -0.257962 55 1 0 4.699240 -0.730086 -1.292209 56 6 0 5.729661 -2.102074 0.050394 57 1 0 5.183963 -2.965880 -0.330939 58 1 0 5.916650 -2.247304 1.112070 59 17 0 7.352051 -2.172493 -0.765658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623045 0.0662246 0.0593451 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.2689936295 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000067 -0.000063 0.000009 Rot= 1.000000 0.000017 -0.000003 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017082 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98211275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020709 -0.000338562 -0.000365263 2 6 -0.000079756 -0.000197127 -0.000122681 3 6 -0.000165241 -0.000059281 -0.000146643 4 6 -0.000092173 0.000180541 0.000022607 5 6 -0.000184459 0.000321136 -0.000157917 6 6 0.000000304 -0.000024699 0.000296751 7 1 -0.000033134 0.000022000 -0.000027578 8 1 0.000005296 -0.000107163 0.000059262 9 1 0.000118468 -0.000062017 -0.000093081 10 1 0.000006907 -0.000100467 -0.000107357 11 1 0.000024133 0.000041561 0.000101679 12 1 0.000031556 0.000014663 0.000041230 13 6 -0.000097858 -0.000473114 -0.000588243 14 1 0.000063484 0.000003149 0.000166200 15 1 -0.000348794 0.000060668 0.000246283 16 1 0.000364955 0.000558214 0.000119621 17 6 0.000224960 -0.000091151 0.000034172 18 1 0.000184522 0.000176889 0.000041547 19 1 -0.000364377 0.000077217 0.000174381 20 1 0.000078697 -0.000125113 -0.000010138 21 6 0.000145465 -0.000200693 0.000438440 22 1 -0.000225067 0.000273565 0.000124618 23 1 -0.000119859 -0.000158420 -0.000038221 24 1 0.000333681 0.000083803 -0.000242632 25 6 -0.000054547 0.000227301 0.000075686 26 1 0.000056289 -0.000041675 0.000000764 27 1 -0.000004836 -0.000011176 -0.000018162 28 6 0.000141418 0.000125044 0.000222238 29 1 0.000006516 0.000022778 0.000003577 30 1 -0.000071299 0.000008596 -0.000169206 31 6 -0.000039416 -0.000073570 0.000013238 32 1 0.000022529 0.000020507 -0.000003494 33 6 0.000279418 -0.000386697 0.000084497 34 6 -0.000519676 0.000283949 -0.000353703 35 1 0.000280484 -0.000010924 -0.000103894 36 1 -0.000074585 -0.000067467 -0.000094843 37 1 0.000056077 0.000093884 0.000409373 38 6 -0.000296509 -0.000039711 0.000145087 39 1 -0.000070554 0.000005717 0.000039874 40 7 -0.000026535 -0.000228660 -0.000158065 41 1 -0.000010100 0.000138572 0.000019100 42 1 0.000029727 -0.000029510 0.000170617 43 1 0.000019164 0.000013749 -0.000040723 44 1 -0.000008904 0.000069896 -0.000004738 45 1 0.000006577 -0.000021661 -0.000137838 46 6 0.000557004 0.000178172 0.000431138 47 1 -0.000078277 -0.000134445 -0.000371898 48 1 0.000016583 -0.000108480 -0.000007630 49 6 0.000122143 0.000109111 0.000177664 50 6 -0.000162643 -0.000178594 -0.000356507 51 1 0.000033988 -0.000015382 0.000071862 52 1 -0.000036539 0.000042002 -0.000003988 53 1 -0.000026008 0.000031081 -0.000077579 54 6 -0.000047011 0.000141721 0.000110981 55 1 -0.000057227 -0.000019975 -0.000120028 56 6 0.000364450 0.000141343 -0.000040816 57 1 0.000057320 -0.000081706 -0.000069230 58 1 0.000047182 -0.000013898 -0.000030104 59 17 -0.000404620 -0.000065490 0.000219710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588243 RMS 0.000180886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 20 Point Number: 215 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13726 NET REACTION COORDINATE UP TO THIS POINT = 29.16497 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.728698 0.137284 0.332578 2 6 0 -2.065321 0.297779 -0.684588 3 6 0 -2.307014 -0.933016 -0.204881 4 6 0 -3.186095 -1.885828 -0.977985 5 6 0 -4.603549 -2.065242 -0.376589 6 6 0 -5.445855 -0.836242 -0.566110 7 1 0 -2.516426 0.549424 -1.646161 8 1 0 -3.286036 -1.548919 -2.014751 9 1 0 -2.715613 -2.875788 -1.014047 10 1 0 -5.072386 -2.915693 -0.889850 11 1 0 -4.517874 -2.340603 0.678939 12 1 0 -5.735925 -0.638038 -1.600850 13 6 0 -6.448656 1.387326 -0.091795 14 1 0 -6.774170 1.350099 -1.133314 15 1 0 -7.313052 1.599959 0.548798 16 1 0 -5.778871 2.248410 0.015936 17 6 0 -5.315411 0.102942 1.775221 18 1 0 -4.554182 0.871166 1.947636 19 1 0 -6.154338 0.350873 2.435673 20 1 0 -4.887861 -0.849925 2.085955 21 6 0 -1.726922 -1.486208 1.067912 22 1 0 -1.060003 -2.326975 0.847097 23 1 0 -1.155356 -0.749673 1.631244 24 1 0 -2.504091 -1.877659 1.734060 25 6 0 -1.207542 1.379275 -0.103322 26 1 0 -1.809109 2.291639 0.000375 27 1 0 -0.858002 1.126105 0.900465 28 6 0 0.013484 1.694540 -0.992936 29 1 0 0.638913 0.800240 -1.056036 30 1 0 -0.337316 1.896046 -2.013330 31 6 0 1.916473 2.782807 0.241263 32 1 0 2.406563 3.712537 0.531775 33 6 0 0.805584 2.883074 -0.504132 34 6 0 0.261227 4.228056 -0.904398 35 1 0 -0.774509 4.361864 -0.570793 36 1 0 0.852683 5.044446 -0.485218 37 1 0 0.256845 4.338986 -1.994640 38 6 0 2.604206 1.538870 0.716239 39 1 0 2.018128 0.642798 0.491381 40 7 0 -8.066483 -1.988953 0.250206 41 1 0 -8.238256 -2.616284 -0.535739 42 1 0 -7.964277 -2.541212 1.102189 43 1 0 -8.860888 -1.357097 0.353234 44 1 0 -7.161709 -1.419926 0.070971 45 1 0 2.693765 1.584181 1.808747 46 6 0 4.009428 1.386588 0.100061 47 1 0 3.911547 1.345270 -0.989413 48 1 0 4.591625 2.288860 0.329402 49 6 0 4.763096 0.175635 0.589955 50 6 0 5.183394 0.206837 2.031476 51 1 0 4.318957 0.152341 2.702152 52 1 0 5.861828 -0.602516 2.300262 53 1 0 5.692827 1.151005 2.251486 54 6 0 5.021587 -0.832667 -0.258876 55 1 0 4.700787 -0.728993 -1.293504 56 6 0 5.730836 -2.100757 0.050341 57 1 0 5.184660 -2.964886 -0.330175 58 1 0 5.917686 -2.245602 1.111973 59 17 0 7.350739 -2.174599 -0.765076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3621750 0.0662233 0.0593402 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.2246032114 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000014 0.000045 -0.000009 Rot= 1.000000 -0.000014 -0.000000 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017280 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96698721D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019738 0.000302247 0.000349647 2 6 0.000017298 0.000231234 0.000006859 3 6 0.000151786 -0.000003383 0.000155887 4 6 0.000040070 -0.000138019 -0.000047377 5 6 0.000143274 -0.000232173 0.000047436 6 6 -0.000042945 -0.000031207 -0.000277546 7 1 0.000009451 -0.000032754 0.000032964 8 1 -0.000005928 0.000067044 -0.000012479 9 1 -0.000099169 0.000081683 0.000079102 10 1 -0.000004286 0.000105819 0.000075912 11 1 -0.000004496 -0.000055392 -0.000004134 12 1 0.000000737 -0.000004331 -0.000034353 13 6 0.000170591 0.000432842 0.000478611 14 1 -0.000023178 0.000067665 -0.000069391 15 1 0.000348366 -0.000145636 -0.000366220 16 1 -0.000426065 -0.000463991 -0.000052186 17 6 -0.000282792 0.000089190 0.000006221 18 1 -0.000112722 -0.000075931 -0.000013014 19 1 0.000324680 -0.000033831 -0.000148321 20 1 0.000010223 0.000005058 0.000039158 21 6 -0.000204236 0.000191252 -0.000351604 22 1 0.000160642 -0.000122480 -0.000052322 23 1 0.000039892 0.000098003 0.000035733 24 1 -0.000165352 -0.000103650 0.000182472 25 6 -0.000047965 -0.000111580 -0.000158436 26 1 -0.000029386 0.000000040 0.000018641 27 1 0.000022194 0.000016379 0.000052967 28 6 -0.000040834 -0.000178081 -0.000080971 29 1 -0.000038581 0.000027564 -0.000018355 30 1 0.000038171 -0.000012373 0.000115725 31 6 0.000112687 0.000050485 -0.000002057 32 1 -0.000020052 -0.000024928 0.000018559 33 6 -0.000279283 0.000319652 -0.000109581 34 6 0.000366375 -0.000165051 0.000320390 35 1 -0.000112780 -0.000012038 -0.000005279 36 1 -0.000043002 -0.000008331 0.000067788 37 1 -0.000013280 -0.000066575 -0.000238568 38 6 0.000242125 0.000078534 -0.000070381 39 1 0.000045063 -0.000014015 -0.000034213 40 7 -0.000023714 0.000002943 0.000280420 41 1 -0.000015347 -0.000035277 0.000038052 42 1 -0.000064478 0.000122251 -0.000302429 43 1 0.000143798 -0.000119690 -0.000025632 44 1 -0.000006379 -0.000016333 0.000007459 45 1 -0.000030932 0.000029134 0.000060222 46 6 -0.000372771 -0.000222185 -0.000412917 47 1 0.000062392 0.000103087 0.000337765 48 1 0.000013790 0.000106241 0.000019899 49 6 -0.000128397 -0.000100681 -0.000176235 50 6 0.000158421 0.000169353 0.000327774 51 1 -0.000026855 0.000005434 -0.000050325 52 1 0.000033341 0.000011216 0.000000735 53 1 -0.000016902 -0.000043742 0.000059837 54 6 0.000058624 -0.000143074 -0.000078472 55 1 0.000026369 0.000014328 0.000025904 56 6 -0.000303151 -0.000112361 -0.000024407 57 1 -0.000054317 0.000052345 0.000057271 58 1 -0.000021858 0.000011956 0.000065575 59 17 0.000340813 0.000036114 -0.000147780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478611 RMS 0.000154502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 20 Point Number: 216 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13313 NET REACTION COORDINATE UP TO THIS POINT = 29.29810 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.729847 0.137808 0.333246 2 6 0 -2.066374 0.299376 -0.684659 3 6 0 -2.307608 -0.931716 -0.205165 4 6 0 -3.186223 -1.885390 -0.978049 5 6 0 -4.603041 -2.065020 -0.375674 6 6 0 -5.445988 -0.835739 -0.566096 7 1 0 -2.517655 0.550840 -1.646087 8 1 0 -3.286323 -1.548421 -2.014816 9 1 0 -2.716032 -2.875193 -1.012332 10 1 0 -5.072857 -2.915124 -0.887890 11 1 0 -4.517167 -2.340592 0.679800 12 1 0 -5.735491 -0.638099 -1.601109 13 6 0 -6.450317 1.387098 -0.091168 14 1 0 -6.774692 1.350750 -1.133271 15 1 0 -7.315282 1.598236 0.546803 16 1 0 -5.782502 2.247435 0.018001 17 6 0 -5.317347 0.103496 1.775389 18 1 0 -4.565501 0.880258 1.950369 19 1 0 -6.157586 0.340874 2.436698 20 1 0 -4.878527 -0.845161 2.084202 21 6 0 -1.727155 -1.485416 1.066304 22 1 0 -1.036042 -2.306254 0.842419 23 1 0 -1.180008 -0.741854 1.644676 24 1 0 -2.500642 -1.905410 1.720010 25 6 0 -1.207523 1.379332 -0.103717 26 1 0 -1.808296 2.292149 0.001406 27 1 0 -0.857048 1.125578 0.899846 28 6 0 0.013195 1.694446 -0.993540 29 1 0 0.638283 0.800226 -1.058173 30 1 0 -0.337823 1.897516 -2.013178 31 6 0 1.916713 2.782320 0.241231 32 1 0 2.405997 3.711858 0.533426 33 6 0 0.805118 2.883057 -0.503392 34 6 0 0.263196 4.227560 -0.903972 35 1 0 -0.779622 4.354585 -0.589782 36 1 0 0.842545 5.043918 -0.468716 37 1 0 0.277825 4.344081 -1.994213 38 6 0 2.604916 1.538160 0.714834 39 1 0 2.019119 0.642163 0.488861 40 7 0 -8.065693 -1.990240 0.250742 41 1 0 -8.238033 -2.617572 -0.534911 42 1 0 -7.963903 -2.543365 1.101269 43 1 0 -8.859715 -1.358682 0.354431 44 1 0 -7.160986 -1.421091 0.071414 45 1 0 2.693813 1.582769 1.807653 46 6 0 4.008994 1.385446 0.098662 47 1 0 3.912519 1.346065 -0.989827 48 1 0 4.590815 2.288272 0.328832 49 6 0 4.763017 0.174842 0.589575 50 6 0 5.183585 0.208414 2.032388 51 1 0 4.318088 0.151251 2.701528 52 1 0 5.863933 -0.599520 2.301156 53 1 0 5.690357 1.153544 2.253520 54 6 0 5.021421 -0.834286 -0.258593 55 1 0 4.700656 -0.730619 -1.293189 56 6 0 5.730044 -2.102315 0.050754 57 1 0 5.183955 -2.966293 -0.329719 58 1 0 5.917078 -2.246535 1.112655 59 17 0 7.352396 -2.174117 -0.764916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3622195 0.0662118 0.0593316 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.1721846655 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000024 -0.000015 0.000001 Rot= 1.000000 -0.000011 0.000006 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017399 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94883492D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054852 -0.000381434 -0.000441746 2 6 -0.000084791 -0.000263415 -0.000006860 3 6 -0.000160558 0.000074982 -0.000165821 4 6 -0.000015698 0.000109129 0.000090144 5 6 -0.000150151 0.000266282 -0.000048098 6 6 0.000022838 0.000087381 0.000409296 7 1 -0.000015640 0.000019966 -0.000008590 8 1 -0.000012157 -0.000074348 -0.000006228 9 1 0.000085254 -0.000057541 -0.000077179 10 1 -0.000003834 -0.000100555 -0.000090141 11 1 -0.000000786 0.000066531 -0.000007038 12 1 -0.000003173 0.000037316 0.000019748 13 6 -0.000010005 -0.000285590 -0.000332477 14 1 0.000074469 -0.000001025 0.000015256 15 1 -0.000317028 0.000007044 0.000237609 16 1 0.000217449 0.000379428 0.000045224 17 6 0.000406894 -0.000090346 0.000144350 18 1 0.000009549 -0.000089301 -0.000035112 19 1 -0.000226155 0.000027316 0.000109682 20 1 -0.000107405 0.000164620 -0.000062831 21 6 0.000123595 -0.000140051 0.000226320 22 1 -0.000063481 0.000021687 0.000004501 23 1 0.000039231 0.000069699 0.000024623 24 1 0.000049234 0.000047800 -0.000084838 25 6 0.000041505 0.000155426 0.000204070 26 1 0.000023090 0.000009637 -0.000024099 27 1 -0.000039929 -0.000019938 -0.000088678 28 6 0.000026809 0.000193729 0.000069763 29 1 0.000039921 -0.000029523 0.000027447 30 1 -0.000042257 0.000014865 -0.000111482 31 6 -0.000144418 -0.000053340 -0.000010450 32 1 0.000023935 0.000024496 -0.000010110 33 6 0.000329380 -0.000352424 0.000131360 34 6 -0.000346227 0.000106650 -0.000310607 35 1 0.000005207 0.000016108 0.000035016 36 1 0.000092271 0.000081196 -0.000019043 37 1 0.000025182 0.000053392 0.000143131 38 6 -0.000247581 -0.000082452 0.000106985 39 1 -0.000067231 0.000010059 0.000040638 40 7 0.000072532 0.000006535 -0.000188215 41 1 -0.000019126 0.000007060 -0.000158467 42 1 0.000078900 -0.000126937 0.000342468 43 1 -0.000130924 0.000096063 -0.000006710 44 1 0.000039076 -0.000017781 0.000000419 45 1 0.000024509 -0.000031635 -0.000093307 46 6 0.000401522 0.000287590 0.000441797 47 1 -0.000084447 -0.000121211 -0.000405288 48 1 0.000003053 -0.000129028 -0.000013011 49 6 0.000153463 0.000098891 0.000218106 50 6 -0.000174234 -0.000260611 -0.000341546 51 1 0.000070233 -0.000010397 0.000028593 52 1 -0.000039222 0.000050793 0.000014194 53 1 -0.000020412 0.000051743 -0.000092256 54 6 -0.000064701 0.000124457 0.000040100 55 1 -0.000020326 -0.000007569 0.000000107 56 6 0.000364911 0.000117662 0.000044917 57 1 0.000066221 -0.000065532 -0.000063625 58 1 0.000010188 -0.000022491 -0.000090082 59 17 -0.000363380 -0.000071057 0.000178074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441797 RMS 0.000152578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 20 Point Number: 217 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13880 NET REACTION COORDINATE UP TO THIS POINT = 29.43690 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.730191 0.137127 0.332440 2 6 0 -2.066293 0.300258 -0.683000 3 6 0 -2.307109 -0.931000 -0.204264 4 6 0 -3.185215 -1.884578 -0.977614 5 6 0 -4.602801 -2.064228 -0.376771 6 6 0 -5.445786 -0.835605 -0.566597 7 1 0 -2.518727 0.552959 -1.643612 8 1 0 -3.284704 -1.548364 -2.014696 9 1 0 -2.714408 -2.874315 -1.012539 10 1 0 -5.071290 -2.914956 -0.889791 11 1 0 -4.517420 -2.339136 0.678816 12 1 0 -5.735579 -0.637107 -1.601392 13 6 0 -6.453243 1.385816 -0.090801 14 1 0 -6.761954 1.356549 -1.137687 15 1 0 -7.329681 1.584093 0.537694 16 1 0 -5.793547 2.251052 0.036838 17 6 0 -5.317019 0.103258 1.775098 18 1 0 -4.551174 0.866741 1.945056 19 1 0 -6.153539 0.357892 2.435361 20 1 0 -4.894995 -0.850944 2.087963 21 6 0 -1.724767 -1.485243 1.066930 22 1 0 -1.029377 -2.301930 0.841277 23 1 0 -1.182372 -0.740061 1.648261 24 1 0 -2.497370 -1.911229 1.717493 25 6 0 -1.206157 1.380036 -0.102103 26 1 0 -1.806241 2.292940 0.005724 27 1 0 -0.853163 1.123732 0.899575 28 6 0 0.012521 1.696255 -0.994722 29 1 0 0.637446 0.801803 -1.061559 30 1 0 -0.340758 1.900802 -2.013576 31 6 0 1.915437 2.781797 0.242637 32 1 0 2.404907 3.711018 0.535742 33 6 0 0.805597 2.883411 -0.504091 34 6 0 0.264025 4.228733 -0.906415 35 1 0 -0.782030 4.352688 -0.601940 36 1 0 0.837881 5.045297 -0.463494 37 1 0 0.290004 4.348814 -1.995744 38 6 0 2.603260 1.536935 0.715349 39 1 0 2.017591 0.641262 0.487855 40 7 0 -8.065340 -1.991827 0.250852 41 1 0 -8.227970 -2.633435 -0.525505 42 1 0 -7.971594 -2.528555 1.113518 43 1 0 -8.861509 -1.359365 0.334149 44 1 0 -7.159909 -1.424066 0.071233 45 1 0 2.692074 1.579587 1.808049 46 6 0 4.008703 1.386133 0.099609 47 1 0 3.911336 1.345377 -0.989888 48 1 0 4.590014 2.288805 0.329614 49 6 0 4.763347 0.175576 0.589582 50 6 0 5.183979 0.207467 2.031056 51 1 0 4.319889 0.150558 2.701896 52 1 0 5.864665 -0.600184 2.299395 53 1 0 5.691010 1.152937 2.251259 54 6 0 5.022007 -0.833031 -0.258941 55 1 0 4.701286 -0.729746 -1.293493 56 6 0 5.731078 -2.101052 0.050875 57 1 0 5.184613 -2.965246 -0.329022 58 1 0 5.917947 -2.245366 1.112554 59 17 0 7.351132 -2.175695 -0.764742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3621419 0.0662149 0.0593321 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.1710081838 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000050 0.000005 -0.000030 Rot= 1.000000 0.000003 0.000005 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017677 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93236323D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069636 0.000335901 0.000335369 2 6 0.000025931 0.000242396 -0.000035001 3 6 0.000094019 -0.000066873 0.000131133 4 6 -0.000013339 -0.000025564 -0.000055579 5 6 0.000104199 -0.000129996 -0.000003222 6 6 -0.000022814 -0.000052832 -0.000287871 7 1 0.000003450 -0.000019605 0.000000929 8 1 0.000008332 0.000049483 0.000018811 9 1 -0.000041405 0.000029379 0.000059856 10 1 -0.000004465 0.000072192 0.000047386 11 1 0.000001876 -0.000064261 0.000057626 12 1 0.000022762 -0.000036639 -0.000003314 13 6 0.000036188 0.000042068 0.000269197 14 1 -0.000060452 0.000021571 -0.000027573 15 1 0.000252436 -0.000054791 -0.000229672 16 1 -0.000152775 -0.000147565 -0.000030728 17 6 -0.000362814 0.000031644 -0.000175360 18 1 0.000114698 0.000151905 0.000038051 19 1 0.000099410 0.000007071 -0.000042554 20 1 0.000129493 -0.000264596 0.000090119 21 6 -0.000030019 0.000051276 -0.000098837 22 1 -0.000022520 0.000032481 0.000030731 23 1 -0.000066014 -0.000109316 -0.000087312 24 1 0.000016586 0.000033127 0.000044076 25 6 -0.000085812 -0.000118302 -0.000208258 26 1 -0.000018519 -0.000016094 0.000021534 27 1 0.000028849 0.000043022 0.000100748 28 6 0.000033262 -0.000165462 -0.000025283 29 1 -0.000057185 0.000053215 -0.000023812 30 1 0.000017141 -0.000027093 0.000076064 31 6 0.000114654 0.000006276 0.000040937 32 1 -0.000003639 -0.000010476 0.000007146 33 6 -0.000219272 0.000275637 -0.000075174 34 6 0.000194920 -0.000064349 0.000173758 35 1 0.000051658 -0.000009912 0.000016583 36 1 -0.000028357 -0.000073280 -0.000041048 37 1 -0.000065010 -0.000033539 -0.000057974 38 6 0.000123046 0.000066341 -0.000041375 39 1 0.000018788 -0.000017478 -0.000019295 40 7 0.000006898 0.000010104 0.000199850 41 1 0.000007272 0.000009722 0.000047563 42 1 -0.000042259 0.000067236 -0.000210805 43 1 0.000094573 -0.000114387 -0.000027351 44 1 -0.000037282 0.000031106 -0.000034217 45 1 -0.000022807 0.000033171 0.000039084 46 6 -0.000243459 -0.000240414 -0.000357248 47 1 0.000059697 0.000076774 0.000308909 48 1 0.000025220 0.000103871 0.000020550 49 6 -0.000159387 -0.000082238 -0.000226789 50 6 0.000187636 0.000185642 0.000297897 51 1 -0.000050429 -0.000001940 -0.000021693 52 1 0.000016445 0.000018491 -0.000006038 53 1 -0.000029500 -0.000076350 0.000042680 54 6 0.000063522 -0.000077161 0.000035396 55 1 -0.000014846 0.000017715 -0.000057355 56 6 -0.000235492 -0.000085374 -0.000048064 57 1 -0.000042009 0.000038503 0.000033360 58 1 -0.000004116 0.000016157 0.000080111 59 17 0.000252672 0.000032411 -0.000106652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362814 RMS 0.000115179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 20 Point Number: 218 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13610 NET REACTION COORDINATE UP TO THIS POINT = 29.57300 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.732206 0.136624 0.333762 2 6 0 -2.065785 0.300914 -0.683934 3 6 0 -2.306649 -0.930468 -0.204918 4 6 0 -3.185828 -1.883498 -0.977974 5 6 0 -4.602373 -2.064156 -0.375280 6 6 0 -5.446109 -0.835690 -0.566105 7 1 0 -2.517967 0.553337 -1.644731 8 1 0 -3.286605 -1.545643 -2.014375 9 1 0 -2.715161 -2.873177 -1.013899 10 1 0 -5.071288 -2.915093 -0.887161 11 1 0 -4.515778 -2.338668 0.680424 12 1 0 -5.734392 -0.637910 -1.601328 13 6 0 -6.455117 1.384693 -0.089767 14 1 0 -6.760390 1.357165 -1.137809 15 1 0 -7.333894 1.580821 0.534787 16 1 0 -5.797725 2.250557 0.042351 17 6 0 -5.318622 0.101656 1.775743 18 1 0 -4.536967 0.851321 1.940328 19 1 0 -6.148323 0.376310 2.435994 20 1 0 -4.913715 -0.859493 2.093494 21 6 0 -1.725565 -1.484904 1.066149 22 1 0 -1.051597 -2.319747 0.843026 23 1 0 -1.160341 -0.747030 1.633800 24 1 0 -2.501122 -1.885031 1.729470 25 6 0 -1.206169 1.380421 -0.102990 26 1 0 -1.806679 2.293123 0.004559 27 1 0 -0.853850 1.125608 0.899715 28 6 0 0.012957 1.696687 -0.994705 29 1 0 0.637638 0.802412 -1.062151 30 1 0 -0.340241 1.901436 -2.013316 31 6 0 1.916821 2.782042 0.241538 32 1 0 2.407051 3.710928 0.534245 33 6 0 0.806143 2.884293 -0.504198 34 6 0 0.265919 4.229501 -0.905372 35 1 0 -0.775728 4.359178 -0.588737 36 1 0 0.848287 5.045112 -0.472766 37 1 0 0.278480 4.344993 -1.995504 38 6 0 2.603676 1.536982 0.714586 39 1 0 2.017513 0.641504 0.487353 40 7 0 -8.065656 -1.992676 0.249580 41 1 0 -8.223047 -2.640429 -0.522793 42 1 0 -7.976413 -2.522589 1.116312 43 1 0 -8.863061 -1.360747 0.323168 44 1 0 -7.160395 -1.424308 0.070448 45 1 0 2.692161 1.580174 1.807462 46 6 0 4.008225 1.384783 0.098749 47 1 0 3.911732 1.345340 -0.989853 48 1 0 4.589499 2.287860 0.329030 49 6 0 4.762852 0.174578 0.589322 50 6 0 5.184784 0.208591 2.031551 51 1 0 4.319960 0.154067 2.701823 52 1 0 5.863744 -0.600314 2.300639 53 1 0 5.693747 1.152978 2.250767 54 6 0 5.021143 -0.834558 -0.258732 55 1 0 4.699400 -0.731359 -1.293188 56 6 0 5.730279 -2.102389 0.050696 57 1 0 5.184508 -2.966435 -0.330177 58 1 0 5.916855 -2.246761 1.112675 59 17 0 7.352444 -2.174640 -0.764148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3621419 0.0662020 0.0593211 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.0980514534 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000035 -0.000016 -0.000008 Rot= 1.000000 0.000019 -0.000001 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017836 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96217450D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077110 -0.000382222 -0.000428357 2 6 -0.000032116 -0.000199457 0.000049673 3 6 -0.000079602 0.000077416 -0.000166188 4 6 0.000022197 0.000006869 0.000063294 5 6 -0.000068648 0.000161595 -0.000016150 6 6 -0.000003315 0.000057716 0.000383326 7 1 -0.000001520 -0.000011021 0.000012019 8 1 -0.000013959 -0.000045057 -0.000014150 9 1 0.000021749 0.000021467 -0.000037159 10 1 0.000001991 -0.000049216 -0.000047858 11 1 -0.000005612 0.000026986 -0.000022346 12 1 -0.000039339 0.000067173 -0.000017922 13 6 0.000069124 0.000084491 -0.000102726 14 1 0.000056974 0.000002997 0.000008783 15 1 -0.000135085 -0.000017589 0.000135518 16 1 0.000022581 0.000041413 -0.000050604 17 6 0.000384104 -0.000013379 0.000265567 18 1 -0.000184108 -0.000176287 -0.000005819 19 1 -0.000042505 -0.000055427 0.000014501 20 1 -0.000126108 0.000287980 -0.000107287 21 6 -0.000037147 -0.000064996 -0.000019602 22 1 0.000029226 -0.000059889 -0.000019104 23 1 0.000103759 0.000188170 0.000115416 24 1 -0.000057416 -0.000033909 0.000022927 25 6 0.000101678 0.000120863 0.000198214 26 1 0.000002797 0.000007430 -0.000047878 27 1 -0.000062261 -0.000022725 -0.000119332 28 6 -0.000048469 0.000197750 0.000026695 29 1 0.000050839 -0.000054364 0.000045537 30 1 -0.000008686 0.000008541 -0.000073999 31 6 -0.000130021 -0.000000598 -0.000043671 32 1 0.000021874 0.000020422 -0.000006770 33 6 0.000226770 -0.000285763 0.000064734 34 6 -0.000177224 0.000063088 -0.000128915 35 1 -0.000060625 0.000017785 0.000040799 36 1 0.000069553 0.000092248 0.000040161 37 1 0.000006718 0.000010024 -0.000005936 38 6 -0.000144321 -0.000104201 0.000077181 39 1 -0.000035047 0.000023397 0.000020891 40 7 -0.000075249 0.000175557 -0.000275868 41 1 0.000031795 0.000040667 0.000056027 42 1 0.000035207 -0.000112610 0.000177603 43 1 -0.000006675 -0.000083511 0.000014981 44 1 0.000027269 -0.000038757 0.000009679 45 1 0.000017018 -0.000002836 -0.000072351 46 6 0.000248074 0.000255296 0.000347022 47 1 -0.000067686 -0.000091564 -0.000333095 48 1 0.000012464 -0.000102156 -0.000006604 49 6 0.000139958 0.000070360 0.000247580 50 6 -0.000182496 -0.000189323 -0.000262181 51 1 0.000075864 -0.000000173 0.000003140 52 1 -0.000012692 0.000025039 0.000012470 53 1 -0.000011717 0.000059150 -0.000046825 54 6 -0.000060433 0.000027854 -0.000081651 55 1 0.000024352 -0.000018283 0.000062978 56 6 0.000205249 0.000056241 0.000064492 57 1 0.000031479 -0.000043257 -0.000015927 58 1 -0.000009503 -0.000016067 -0.000100698 59 17 -0.000198191 -0.000021343 0.000095764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428357 RMS 0.000118814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 20 Point Number: 219 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14012 NET REACTION COORDINATE UP TO THIS POINT = 29.71312 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.732237 0.136036 0.333292 2 6 0 -2.065530 0.302143 -0.684594 3 6 0 -2.306707 -0.928828 -0.205096 4 6 0 -3.184992 -1.882344 -0.978386 5 6 0 -4.601994 -2.064221 -0.376531 6 6 0 -5.446717 -0.836477 -0.565922 7 1 0 -2.516616 0.553572 -1.646180 8 1 0 -3.285867 -1.544698 -2.014895 9 1 0 -2.713487 -2.871555 -1.014929 10 1 0 -5.069721 -2.915227 -0.889557 11 1 0 -4.515389 -2.339522 0.678945 12 1 0 -5.736785 -0.637835 -1.600706 13 6 0 -6.455055 1.384775 -0.090270 14 1 0 -6.771361 1.351963 -1.134776 15 1 0 -7.325985 1.588477 0.543399 16 1 0 -5.791880 2.248031 0.028398 17 6 0 -5.319752 0.102032 1.776259 18 1 0 -4.548916 0.860763 1.945836 19 1 0 -6.154662 0.363088 2.435649 20 1 0 -4.904291 -0.854746 2.090608 21 6 0 -1.726679 -1.481493 1.067664 22 1 0 -1.061870 -2.324784 0.847239 23 1 0 -1.151951 -0.744993 1.628894 24 1 0 -2.504154 -1.869854 1.736349 25 6 0 -1.207087 1.383338 -0.103849 26 1 0 -1.808079 2.296150 -0.000121 27 1 0 -0.857240 1.129917 0.899654 28 6 0 0.013719 1.697404 -0.994000 29 1 0 0.638090 0.802313 -1.057615 30 1 0 -0.337014 1.899933 -2.014167 31 6 0 1.918049 2.782887 0.240732 32 1 0 2.408873 3.711827 0.532261 33 6 0 0.807067 2.884814 -0.504425 34 6 0 0.265022 4.230527 -0.904215 35 1 0 -0.772580 4.364394 -0.575471 36 1 0 0.854610 5.046204 -0.480879 37 1 0 0.265489 4.342395 -1.994758 38 6 0 2.604838 1.537907 0.714450 39 1 0 2.018275 0.642471 0.488336 40 7 0 -8.063372 -1.999003 0.249720 41 1 0 -8.227488 -2.635221 -0.530426 42 1 0 -7.964365 -2.542242 1.107411 43 1 0 -8.860981 -1.369842 0.341559 44 1 0 -7.160368 -1.427261 0.070655 45 1 0 2.693804 1.582083 1.807070 46 6 0 4.009673 1.385029 0.098415 47 1 0 3.911927 1.343425 -0.990927 48 1 0 4.591855 2.287475 0.327254 49 6 0 4.763271 0.174431 0.589543 50 6 0 5.183216 0.207630 2.031315 51 1 0 4.318493 0.155103 2.701670 52 1 0 5.860799 -0.602141 2.301491 53 1 0 5.693527 1.151573 2.250310 54 6 0 5.021655 -0.834781 -0.258404 55 1 0 4.701634 -0.731985 -1.293172 56 6 0 5.730605 -2.102621 0.051711 57 1 0 5.184289 -2.966950 -0.328037 58 1 0 5.917717 -2.247142 1.113436 59 17 0 7.350776 -2.176129 -0.764222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3618922 0.0662104 0.0593219 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1843.0605190361 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000023 -0.000005 0.000033 Rot= 1.000000 0.000014 0.000003 -0.000019 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017921 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96274602D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064934 0.000220046 0.000284513 2 6 0.000035269 0.000179997 -0.000065821 3 6 0.000048501 -0.000031630 0.000124137 4 6 -0.000086896 0.000039371 -0.000036462 5 6 0.000090225 0.000007266 0.000044678 6 6 -0.000052588 0.000062413 -0.000145209 7 1 -0.000007381 -0.000012117 0.000010332 8 1 0.000005630 0.000016198 0.000023582 9 1 -0.000006764 -0.000023632 0.000036752 10 1 -0.000011290 0.000010730 0.000008237 11 1 -0.000017482 -0.000019404 0.000007719 12 1 0.000061996 -0.000067772 0.000039364 13 6 0.000028989 -0.000226582 0.000113644 14 1 -0.000025503 0.000019136 -0.000058289 15 1 0.000070156 -0.000051979 -0.000116039 16 1 0.000037822 0.000123059 0.000027764 17 6 -0.000201799 -0.000022534 -0.000246543 18 1 0.000088732 0.000089378 -0.000026041 19 1 -0.000011740 -0.000009019 0.000011983 20 1 0.000120359 -0.000173521 0.000092184 21 6 0.000025000 0.000002612 0.000076157 22 1 -0.000067269 0.000156715 0.000046106 23 1 -0.000159790 -0.000188792 -0.000115690 24 1 0.000118137 0.000054032 -0.000090621 25 6 -0.000162383 -0.000106360 -0.000211837 26 1 0.000002536 -0.000038414 0.000030946 27 1 0.000036281 0.000040690 0.000116962 28 6 0.000037794 -0.000141902 -0.000037741 29 1 -0.000052955 0.000080290 -0.000023011 30 1 0.000010651 -0.000017596 0.000097509 31 6 0.000025003 -0.000038210 -0.000035979 32 1 0.000002104 0.000018953 0.000016073 33 6 -0.000076656 0.000213638 0.000008968 34 6 0.000059656 -0.000046932 0.000069141 35 1 0.000070029 -0.000067000 -0.000037938 36 1 -0.000032368 -0.000052197 -0.000015320 37 1 -0.000002466 0.000023735 0.000001034 38 6 0.000056926 0.000078945 -0.000042491 39 1 0.000010134 -0.000009591 -0.000007633 40 7 0.000067965 0.000094265 0.000203302 41 1 -0.000024917 -0.000070044 -0.000161070 42 1 0.000008219 -0.000002548 0.000005332 43 1 -0.000031117 -0.000013630 -0.000031549 44 1 0.000021129 -0.000021061 -0.000030587 45 1 0.000000865 0.000012639 0.000043758 46 6 -0.000183614 -0.000147306 -0.000317572 47 1 0.000054616 0.000051794 0.000254219 48 1 0.000035792 0.000088547 0.000022383 49 6 -0.000134853 -0.000066050 -0.000211603 50 6 0.000221430 0.000019980 0.000227206 51 1 -0.000047928 -0.000021614 -0.000024480 52 1 -0.000019952 0.000063578 -0.000004512 53 1 -0.000018328 -0.000045726 0.000007734 54 6 0.000063191 -0.000024288 0.000137359 55 1 -0.000057532 0.000056961 -0.000070690 56 6 -0.000126876 -0.000132819 0.000038312 57 1 -0.000017503 0.000023471 -0.000006318 58 1 -0.000012055 0.000061857 0.000015297 59 17 0.000199800 -0.000020028 -0.000071643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317572 RMS 0.000093144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 20 Point Number: 220 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13444 NET REACTION COORDINATE UP TO THIS POINT = 29.84756 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.734297 0.135741 0.334577 2 6 0 -2.067275 0.303827 -0.685999 3 6 0 -2.308604 -0.926883 -0.205652 4 6 0 -3.186436 -1.881171 -0.978618 5 6 0 -4.602709 -2.063333 -0.376185 6 6 0 -5.447779 -0.835802 -0.565656 7 1 0 -2.518180 0.554691 -1.647806 8 1 0 -3.287307 -1.543945 -2.015178 9 1 0 -2.714528 -2.870356 -1.014089 10 1 0 -5.070780 -2.914355 -0.889041 11 1 0 -4.516341 -2.339133 0.679102 12 1 0 -5.736888 -0.637958 -1.600551 13 6 0 -6.457697 1.383533 -0.088793 14 1 0 -6.780132 1.348035 -1.131470 15 1 0 -7.324931 1.590686 0.548488 16 1 0 -5.792514 2.246907 0.023602 17 6 0 -5.321494 0.100339 1.776469 18 1 0 -4.567332 0.875366 1.950707 19 1 0 -6.161855 0.339328 2.438038 20 1 0 -4.884578 -0.849452 2.085306 21 6 0 -1.728543 -1.479666 1.066597 22 1 0 -1.046871 -2.308269 0.844475 23 1 0 -1.171984 -0.738644 1.638585 24 1 0 -2.503494 -1.887887 1.725338 25 6 0 -1.208892 1.384272 -0.105280 26 1 0 -1.809289 2.297461 -0.002293 27 1 0 -0.860013 1.132051 0.899363 28 6 0 0.013426 1.697384 -0.993993 29 1 0 0.637129 0.802224 -1.057703 30 1 0 -0.336615 1.900392 -2.014005 31 6 0 1.918815 2.782640 0.239881 32 1 0 2.409604 3.711710 0.531363 33 6 0 0.807216 2.884828 -0.504350 34 6 0 0.266074 4.230230 -0.904484 35 1 0 -0.773831 4.360807 -0.582810 36 1 0 0.851042 5.045727 -0.475117 37 1 0 0.273537 4.345232 -1.994611 38 6 0 2.605711 1.537835 0.713706 39 1 0 2.019119 0.642308 0.487893 40 7 0 -8.063016 -1.999986 0.250181 41 1 0 -8.231667 -2.628581 -0.535630 42 1 0 -7.959053 -2.552015 1.101790 43 1 0 -8.860264 -1.371885 0.352732 44 1 0 -7.160436 -1.427193 0.070969 45 1 0 2.694917 1.582319 1.806522 46 6 0 4.010289 1.384370 0.097847 47 1 0 3.913881 1.343893 -0.990846 48 1 0 4.592313 2.287072 0.327573 49 6 0 4.764174 0.173754 0.589062 50 6 0 5.186106 0.207245 2.031226 51 1 0 4.321127 0.152079 2.701297 52 1 0 5.865219 -0.601377 2.300212 53 1 0 5.694681 1.151847 2.250716 54 6 0 5.022257 -0.835711 -0.258616 55 1 0 4.700165 -0.732381 -1.292996 56 6 0 5.731360 -2.103638 0.051271 57 1 0 5.185970 -2.967796 -0.329887 58 1 0 5.917159 -2.247457 1.113341 59 17 0 7.353934 -2.176180 -0.762615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3619656 0.0661745 0.0592937 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.9377307882 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000074 -0.000010 -0.000044 Rot= 1.000000 -0.000020 -0.000001 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017921 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94835048D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067550 -0.000257546 -0.000385362 2 6 -0.000085033 -0.000186673 0.000015515 3 6 -0.000084935 0.000029349 -0.000152579 4 6 0.000118130 -0.000036207 0.000062030 5 6 -0.000124401 -0.000030948 -0.000082979 6 6 0.000034783 -0.000055207 0.000212909 7 1 -0.000000675 0.000003952 0.000017960 8 1 -0.000019046 -0.000022001 -0.000029920 9 1 0.000002830 0.000046421 -0.000031468 10 1 0.000020262 0.000026335 -0.000001082 11 1 0.000024041 0.000005420 0.000033241 12 1 -0.000069317 0.000092935 -0.000078679 13 6 0.000080720 0.000375891 0.000059158 14 1 0.000071158 0.000018513 -0.000000573 15 1 -0.000012121 -0.000051546 -0.000006343 16 1 -0.000206609 -0.000202072 -0.000039217 17 6 0.000207891 0.000011891 0.000457584 18 1 -0.000154448 -0.000170719 0.000021593 19 1 0.000156714 -0.000007818 -0.000081798 20 1 -0.000172437 0.000286670 -0.000112849 21 6 -0.000046611 0.000039823 -0.000063522 22 1 0.000104655 -0.000158261 -0.000050409 23 1 0.000139065 0.000220225 0.000128586 24 1 -0.000128349 -0.000080450 0.000092376 25 6 0.000216488 0.000166011 0.000248596 26 1 -0.000015623 0.000044675 -0.000040067 27 1 -0.000063911 -0.000028857 -0.000165961 28 6 -0.000083271 0.000142131 0.000050183 29 1 0.000053753 -0.000085966 0.000031791 30 1 -0.000021101 0.000006597 -0.000105384 31 6 -0.000000637 0.000041836 0.000042999 32 1 0.000004166 -0.000026413 -0.000011502 33 6 0.000059374 -0.000181234 -0.000003838 34 6 -0.000060917 0.000003549 -0.000027915 35 1 -0.000102683 0.000036477 0.000040045 36 1 0.000057606 0.000081022 0.000044146 37 1 0.000016968 -0.000022201 -0.000065383 38 6 -0.000043988 -0.000076625 0.000091336 39 1 -0.000022595 0.000011427 0.000013486 40 7 0.000028446 -0.000172496 -0.000036099 41 1 -0.000011972 0.000093804 0.000088431 42 1 -0.000008409 0.000065927 -0.000073463 43 1 0.000067650 -0.000028167 -0.000024237 44 1 -0.000052899 0.000008170 0.000038136 45 1 -0.000017304 -0.000008066 -0.000093683 46 6 0.000189575 0.000127249 0.000312874 47 1 -0.000069408 -0.000049408 -0.000251718 48 1 0.000003009 -0.000086121 -0.000014739 49 6 0.000159120 0.000052192 0.000241997 50 6 -0.000278567 0.000010950 -0.000224647 51 1 0.000094879 0.000023881 0.000012860 52 1 0.000046319 -0.000037354 0.000008059 53 1 -0.000032499 0.000021643 -0.000020262 54 6 -0.000071411 -0.000009859 -0.000186517 55 1 0.000077325 -0.000076834 0.000069692 56 6 0.000114745 0.000155474 -0.000043255 57 1 0.000008477 -0.000032234 0.000012025 58 1 0.000017004 -0.000068794 -0.000039284 59 17 -0.000181525 -0.000000366 0.000097130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457584 RMS 0.000113542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 20 Point Number: 221 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13836 NET REACTION COORDINATE UP TO THIS POINT = 29.98592 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.733828 0.135655 0.334175 2 6 0 -2.066712 0.305469 -0.684287 3 6 0 -2.307125 -0.925656 -0.204670 4 6 0 -3.183901 -1.880655 -0.977939 5 6 0 -4.601066 -2.063661 -0.376440 6 6 0 -5.446727 -0.836285 -0.565642 7 1 0 -2.518702 0.557231 -1.645307 8 1 0 -3.284598 -1.543671 -2.014746 9 1 0 -2.711226 -2.869382 -1.013496 10 1 0 -5.068318 -2.914751 -0.889586 11 1 0 -4.514456 -2.339294 0.679057 12 1 0 -5.736990 -0.637570 -1.600479 13 6 0 -6.458921 1.383472 -0.088750 14 1 0 -6.772934 1.351645 -1.134033 15 1 0 -7.331631 1.584022 0.543158 16 1 0 -5.798315 2.248000 0.033067 17 6 0 -5.322350 0.102250 1.777544 18 1 0 -4.566688 0.875086 1.951901 19 1 0 -6.162438 0.344864 2.437172 20 1 0 -4.889308 -0.847801 2.087891 21 6 0 -1.724975 -1.478417 1.067215 22 1 0 -1.028023 -2.294391 0.842628 23 1 0 -1.183905 -0.732068 1.648511 24 1 0 -2.497409 -1.905352 1.717854 25 6 0 -1.206779 1.386045 -0.104136 26 1 0 -1.806515 2.299699 0.000021 27 1 0 -0.856268 1.131850 0.898818 28 6 0 0.013857 1.698689 -0.994927 29 1 0 0.637346 0.803045 -1.059262 30 1 0 -0.337105 1.902302 -2.014877 31 6 0 1.918515 2.782503 0.241507 32 1 0 2.409091 3.711077 0.534306 33 6 0 0.808053 2.885243 -0.504396 34 6 0 0.268235 4.231105 -0.905860 35 1 0 -0.776890 4.357400 -0.598572 36 1 0 0.844846 5.046800 -0.464976 37 1 0 0.291202 4.350106 -1.995644 38 6 0 2.605195 1.537030 0.713861 39 1 0 2.018589 0.641874 0.486798 40 7 0 -8.061429 -2.005345 0.248607 41 1 0 -8.225700 -2.639571 -0.532980 42 1 0 -7.961272 -2.550439 1.104545 43 1 0 -8.859400 -1.376846 0.342583 44 1 0 -7.159835 -1.431576 0.070544 45 1 0 2.694142 1.579769 1.806476 46 6 0 4.009590 1.384317 0.097263 47 1 0 3.911374 1.343143 -0.991869 48 1 0 4.591743 2.286944 0.325647 49 6 0 4.763224 0.174068 0.588578 50 6 0 5.182742 0.208018 2.030561 51 1 0 4.318319 0.152627 2.701006 52 1 0 5.862787 -0.600046 2.300264 53 1 0 5.690421 1.153163 2.250150 54 6 0 5.021579 -0.835484 -0.258901 55 1 0 4.702367 -0.733456 -1.293968 56 6 0 5.729954 -2.103195 0.052227 57 1 0 5.183369 -2.967656 -0.326821 58 1 0 5.917159 -2.247196 1.114101 59 17 0 7.350431 -2.177657 -0.763247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3617557 0.0662075 0.0593156 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.9827648405 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000113 0.000008 -0.000008 Rot= 1.000000 0.000007 0.000011 -0.000017 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017764 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92286305D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035093 0.000077262 0.000147142 2 6 0.000048752 0.000170465 0.000037619 3 6 0.000064911 0.000000218 0.000106829 4 6 -0.000138903 0.000078233 -0.000043817 5 6 0.000166622 0.000179798 0.000072437 6 6 -0.000124780 0.000222306 0.000081867 7 1 -0.000013755 -0.000028812 -0.000019421 8 1 0.000008074 -0.000017568 0.000063091 9 1 -0.000004330 -0.000015166 0.000030319 10 1 -0.000010091 -0.000035716 -0.000030381 11 1 -0.000046376 0.000022177 -0.000048254 12 1 0.000092924 -0.000074219 0.000119759 13 6 0.000069961 -0.000402649 -0.000028860 14 1 -0.000026770 0.000022033 -0.000019345 15 1 -0.000031710 -0.000054234 -0.000021567 16 1 0.000118646 0.000209793 0.000003769 17 6 -0.000052774 0.000022375 -0.000427255 18 1 0.000097371 0.000022002 -0.000057035 19 1 -0.000169636 0.000015708 0.000094230 20 1 0.000129149 -0.000243378 0.000111074 21 6 0.000021674 -0.000077312 0.000043027 22 1 -0.000122833 0.000139848 0.000046230 23 1 -0.000112314 -0.000159641 -0.000123899 24 1 0.000139941 0.000118946 -0.000081305 25 6 -0.000316257 -0.000173935 -0.000259186 26 1 0.000024456 -0.000074243 0.000030246 27 1 0.000058911 0.000030322 0.000175866 28 6 0.000095839 -0.000060178 -0.000083109 29 1 -0.000052597 0.000077520 -0.000019314 30 1 0.000028117 -0.000022711 0.000134050 31 6 -0.000103001 -0.000080828 -0.000074225 32 1 0.000029934 0.000068721 0.000026195 33 6 0.000057631 0.000110894 0.000033616 34 6 -0.000061115 0.000038346 -0.000058453 35 1 0.000142187 -0.000009158 -0.000015010 36 1 -0.000019614 -0.000068472 -0.000063928 37 1 -0.000054037 0.000009282 0.000112616 38 6 -0.000056613 0.000026343 -0.000028252 39 1 -0.000026402 -0.000009839 -0.000008943 40 7 -0.000078639 0.000441562 0.000057146 41 1 0.000000750 -0.000110159 -0.000248518 42 1 0.000045603 -0.000160751 0.000273049 43 1 -0.000038636 -0.000099982 -0.000015262 44 1 0.000144869 -0.000060835 -0.000089996 45 1 0.000032906 0.000030928 0.000074843 46 6 -0.000123161 0.000030192 -0.000252749 47 1 0.000048893 -0.000020494 0.000130944 48 1 0.000037752 0.000067666 0.000052448 49 6 -0.000150513 -0.000021801 -0.000164765 50 6 0.000335303 -0.000151973 0.000202831 51 1 -0.000082300 -0.000029884 -0.000032988 52 1 -0.000079845 0.000127635 -0.000008772 53 1 -0.000006759 -0.000009900 -0.000011958 54 6 0.000091947 -0.000037384 0.000153126 55 1 -0.000105113 0.000109368 -0.000066157 56 6 -0.000006020 -0.000227719 0.000138669 57 1 0.000000122 0.000015002 -0.000032075 58 1 -0.000053889 0.000090387 -0.000033721 59 17 0.000170630 -0.000036388 -0.000084516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441562 RMS 0.000115392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 20 Point Number: 222 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13233 NET REACTION COORDINATE UP TO THIS POINT = 30.11825 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.736515 0.134832 0.334709 2 6 0 -2.067379 0.306649 -0.684931 3 6 0 -2.307959 -0.924523 -0.205625 4 6 0 -3.185423 -1.878679 -0.978857 5 6 0 -4.601568 -2.061793 -0.376714 6 6 0 -5.447987 -0.835318 -0.565885 7 1 0 -2.519438 0.558487 -1.646016 8 1 0 -3.286279 -1.541451 -2.015352 9 1 0 -2.713011 -2.867564 -1.014583 10 1 0 -5.068607 -2.913453 -0.889600 11 1 0 -4.515057 -2.337122 0.678603 12 1 0 -5.736790 -0.636750 -1.600665 13 6 0 -6.463462 1.381020 -0.087261 14 1 0 -6.767128 1.354370 -1.135774 15 1 0 -7.344369 1.572125 0.537002 16 1 0 -5.809341 2.249562 0.047568 17 6 0 -5.323241 0.099317 1.776581 18 1 0 -4.552628 0.858902 1.944748 19 1 0 -6.157612 0.359452 2.437417 20 1 0 -4.905373 -0.857100 2.090819 21 6 0 -1.726135 -1.478296 1.065498 22 1 0 -1.036840 -2.300163 0.841093 23 1 0 -1.177099 -0.734989 1.642293 24 1 0 -2.499252 -1.896179 1.720492 25 6 0 -1.207213 1.385802 -0.104654 26 1 0 -1.806451 2.299334 0.001675 27 1 0 -0.855406 1.131318 0.898385 28 6 0 0.013138 1.699877 -0.996064 29 1 0 0.636211 0.804412 -1.062969 30 1 0 -0.339170 1.905245 -2.014821 31 6 0 1.918092 2.782089 0.241132 32 1 0 2.409041 3.710503 0.534534 33 6 0 0.808132 2.885841 -0.505184 34 6 0 0.269434 4.232072 -0.906991 35 1 0 -0.775242 4.359199 -0.599946 36 1 0 0.846697 5.047144 -0.466351 37 1 0 0.292475 4.351361 -1.996439 38 6 0 2.604095 1.536115 0.713505 39 1 0 2.017326 0.641197 0.485729 40 7 0 -8.061277 -2.004215 0.251391 41 1 0 -8.217560 -2.651044 -0.522386 42 1 0 -7.967223 -2.536425 1.117035 43 1 0 -8.861436 -1.376253 0.328875 44 1 0 -7.158227 -1.432251 0.070970 45 1 0 2.692987 1.578725 1.806464 46 6 0 4.009256 1.383700 0.097913 47 1 0 3.912806 1.342674 -0.991165 48 1 0 4.590584 2.286630 0.327955 49 6 0 4.763907 0.173353 0.589015 50 6 0 5.186098 0.207271 2.030836 51 1 0 4.321254 0.152046 2.701136 52 1 0 5.865607 -0.600922 2.299850 53 1 0 5.694211 1.152278 2.249940 54 6 0 5.022250 -0.836359 -0.258474 55 1 0 4.699854 -0.733464 -1.292726 56 6 0 5.731618 -2.104219 0.051849 57 1 0 5.186123 -2.968473 -0.328985 58 1 0 5.917086 -2.247807 1.113934 59 17 0 7.353951 -2.177332 -0.762070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3618416 0.0661690 0.0592868 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.8750130132 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000081 -0.000032 -0.000013 Rot= 1.000000 0.000004 -0.000003 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017937 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93359248D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003950 -0.000042746 -0.000112133 2 6 -0.000076899 -0.000127515 -0.000118718 3 6 -0.000031319 0.000005648 -0.000050871 4 6 0.000091593 -0.000057747 0.000041002 5 6 -0.000135575 -0.000131914 -0.000092149 6 6 0.000081187 -0.000188097 -0.000072647 7 1 0.000014547 0.000000645 0.000056272 8 1 -0.000026599 0.000012070 -0.000062528 9 1 0.000011314 0.000009879 -0.000022414 10 1 0.000015356 0.000057839 0.000023361 11 1 0.000044997 -0.000037990 0.000088781 12 1 -0.000063229 0.000045978 -0.000121215 13 6 -0.000063066 0.000375805 0.000187717 14 1 0.000018358 0.000003746 0.000021249 15 1 0.000198714 -0.000028239 -0.000120012 16 1 -0.000196008 -0.000217817 -0.000070217 17 6 0.000006973 -0.000013884 0.000373932 18 1 -0.000026093 0.000022965 0.000076727 19 1 0.000128525 -0.000024805 -0.000060240 20 1 -0.000084723 0.000125360 -0.000098379 21 6 0.000013323 0.000067211 0.000023531 22 1 0.000042172 -0.000093903 -0.000020250 23 1 0.000062226 0.000076797 0.000044353 24 1 -0.000079750 -0.000033513 0.000039544 25 6 0.000296199 0.000179220 0.000219790 26 1 -0.000038437 0.000054175 -0.000033522 27 1 -0.000076936 0.000002188 -0.000161895 28 6 -0.000103695 0.000028743 0.000057915 29 1 0.000035245 -0.000053107 0.000028047 30 1 -0.000024284 -0.000003580 -0.000092849 31 6 0.000089031 0.000025927 0.000047298 32 1 -0.000001397 -0.000044805 -0.000018781 33 6 -0.000094189 0.000020841 -0.000030105 34 6 0.000098724 -0.000063985 0.000033753 35 1 -0.000101946 0.000017615 0.000078130 36 1 0.000045427 0.000045117 0.000023664 37 1 -0.000027212 -0.000034579 -0.000085449 38 6 0.000061346 0.000003726 0.000092498 39 1 0.000000366 0.000009390 0.000015351 40 7 0.000149518 -0.000371834 -0.000016206 41 1 0.000000164 0.000198131 0.000262260 42 1 -0.000028791 0.000194528 -0.000325304 43 1 0.000044643 -0.000043047 -0.000021387 44 1 -0.000162257 0.000032769 0.000081955 45 1 -0.000037735 -0.000012140 -0.000125578 46 6 0.000027977 -0.000101147 0.000074392 47 1 -0.000027107 0.000038440 0.000008540 48 1 0.000021340 -0.000035626 -0.000037389 49 6 0.000113624 -0.000019371 0.000092175 50 6 -0.000275460 0.000098202 -0.000103419 51 1 0.000114776 0.000011985 0.000007474 52 1 0.000071108 -0.000062318 0.000028590 53 1 -0.000031416 -0.000016063 -0.000013576 54 6 -0.000069833 0.000037060 -0.000065863 55 1 0.000073503 -0.000077914 0.000019030 56 6 -0.000007387 0.000201664 -0.000106612 57 1 0.000002077 -0.000022010 0.000009760 58 1 0.000054752 -0.000058538 0.000009561 59 17 -0.000141708 0.000014569 0.000093055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375805 RMS 0.000101666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 20 Point Number: 223 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13372 NET REACTION COORDINATE UP TO THIS POINT = 30.25197 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.736383 0.134157 0.335266 2 6 0 -2.066058 0.306410 -0.685696 3 6 0 -2.306770 -0.924619 -0.205825 4 6 0 -3.184553 -1.879062 -0.979046 5 6 0 -4.600834 -2.063377 -0.375966 6 6 0 -5.447397 -0.836681 -0.565309 7 1 0 -2.517611 0.557987 -1.646853 8 1 0 -3.286812 -1.540523 -2.015266 9 1 0 -2.711611 -2.867651 -1.016553 10 1 0 -5.067755 -2.914958 -0.888432 11 1 0 -4.512790 -2.338487 0.679654 12 1 0 -5.736914 -0.638038 -1.600370 13 6 0 -6.462644 1.381510 -0.086846 14 1 0 -6.768799 1.353667 -1.134536 15 1 0 -7.340669 1.575511 0.539226 16 1 0 -5.806561 2.248091 0.044302 17 6 0 -5.323601 0.099712 1.778376 18 1 0 -4.543380 0.850355 1.944389 19 1 0 -6.154530 0.372541 2.437799 20 1 0 -4.918261 -0.860880 2.095288 21 6 0 -1.726452 -1.476978 1.066884 22 1 0 -1.060845 -2.319591 0.846396 23 1 0 -1.152583 -0.740439 1.628414 24 1 0 -2.503694 -1.866224 1.735156 25 6 0 -1.206937 1.387475 -0.105128 26 1 0 -1.807300 2.300846 -0.001584 27 1 0 -0.857296 1.134239 0.898383 28 6 0 0.013858 1.699999 -0.995331 29 1 0 0.637067 0.804158 -1.059721 30 1 0 -0.337028 1.903488 -2.015304 31 6 0 1.919706 2.782619 0.240038 32 1 0 2.411608 3.710800 0.531998 33 6 0 0.808786 2.886322 -0.505164 34 6 0 0.269661 4.232540 -0.905424 35 1 0 -0.769610 4.366167 -0.581667 36 1 0 0.857399 5.047349 -0.477962 37 1 0 0.275369 4.345862 -1.995913 38 6 0 2.605153 1.536837 0.713291 39 1 0 2.018059 0.641999 0.486079 40 7 0 -8.061186 -2.006502 0.248133 41 1 0 -8.216486 -2.652121 -0.525805 42 1 0 -7.968245 -2.538474 1.112807 43 1 0 -8.861772 -1.378801 0.324986 44 1 0 -7.159675 -1.432612 0.070725 45 1 0 2.693354 1.579804 1.805883 46 6 0 4.009666 1.383277 0.097508 47 1 0 3.912144 1.342623 -0.991283 48 1 0 4.591825 2.285964 0.326042 49 6 0 4.763427 0.173180 0.588845 50 6 0 5.184624 0.207474 2.030440 51 1 0 4.320875 0.155999 2.701976 52 1 0 5.862250 -0.602409 2.300731 53 1 0 5.695864 1.151231 2.247833 54 6 0 5.021515 -0.836241 -0.258690 55 1 0 4.701397 -0.734257 -1.293577 56 6 0 5.730307 -2.103720 0.051974 57 1 0 5.184503 -2.968217 -0.328181 58 1 0 5.917012 -2.248141 1.113885 59 17 0 7.351711 -2.177227 -0.762074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3617228 0.0661862 0.0592977 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.8897059081 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000041 0.000013 0.000004 Rot= 1.000000 0.000024 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017853 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95497170D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030806 -0.000031533 0.000022889 2 6 0.000095394 0.000125455 0.000172649 3 6 -0.000014933 -0.000020921 -0.000010556 4 6 -0.000070095 0.000097277 -0.000007332 5 6 0.000182261 0.000203135 0.000125120 6 6 -0.000160522 0.000287400 0.000226895 7 1 -0.000031569 -0.000015811 -0.000076790 8 1 0.000014155 -0.000049471 0.000095522 9 1 -0.000015322 0.000039518 0.000018679 10 1 -0.000026665 -0.000082744 -0.000059711 11 1 -0.000053400 0.000047445 -0.000124367 12 1 0.000069617 -0.000037718 0.000149262 13 6 0.000241235 -0.000415989 -0.000147241 14 1 -0.000024441 0.000009175 -0.000034637 15 1 -0.000183591 -0.000011134 0.000116078 16 1 0.000145552 0.000209592 0.000015137 17 6 0.000086356 0.000083530 -0.000297869 18 1 -0.000123535 -0.000136131 -0.000054194 19 1 -0.000052106 -0.000057652 -0.000001905 20 1 0.000064913 -0.000037574 0.000069582 21 6 -0.000009642 -0.000101249 -0.000023781 22 1 -0.000057667 0.000135027 0.000037586 23 1 -0.000071073 -0.000048830 -0.000034652 24 1 0.000072531 0.000040807 -0.000049997 25 6 -0.000361462 -0.000161501 -0.000237978 26 1 0.000033582 -0.000097719 0.000003602 27 1 0.000050081 0.000002018 0.000174747 28 6 0.000126755 0.000003018 -0.000098271 29 1 -0.000047875 0.000079646 0.000003562 30 1 0.000042972 -0.000005908 0.000114400 31 6 -0.000124554 -0.000022239 -0.000070968 32 1 0.000012849 0.000056006 0.000017030 33 6 0.000184975 -0.000061914 0.000038517 34 6 -0.000161768 0.000102931 -0.000019027 35 1 0.000109658 -0.000033487 -0.000049053 36 1 -0.000014302 -0.000031065 -0.000033185 37 1 -0.000000654 0.000034278 0.000063103 38 6 -0.000113267 -0.000054336 -0.000094586 39 1 -0.000016932 -0.000000197 -0.000002936 40 7 -0.000361172 0.000643756 -0.000040032 41 1 0.000045237 -0.000199286 -0.000275280 42 1 0.000056652 -0.000296404 0.000420656 43 1 0.000046696 -0.000147489 0.000006209 44 1 0.000215409 -0.000024854 -0.000132658 45 1 0.000042006 0.000037089 0.000127382 46 6 0.000004486 0.000206544 0.000002192 47 1 0.000006901 -0.000082142 -0.000137305 48 1 0.000032158 0.000029972 0.000067004 49 6 -0.000131507 0.000010305 -0.000036394 50 6 0.000322035 -0.000097060 0.000133939 51 1 -0.000114762 -0.000010060 -0.000025287 52 1 -0.000078748 0.000121877 -0.000039553 53 1 -0.000021905 -0.000012834 0.000013616 54 6 0.000068814 -0.000110915 -0.000017589 55 1 -0.000074810 0.000096126 -0.000016146 56 6 0.000053282 -0.000288176 0.000151017 57 1 0.000005878 0.000030763 -0.000000407 58 1 -0.000082919 0.000062631 -0.000044384 59 17 0.000137949 -0.000010980 -0.000092304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643756 RMS 0.000128432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 20 Point Number: 224 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14172 NET REACTION COORDINATE UP TO THIS POINT = 30.39369 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.737689 0.134288 0.335173 2 6 0 -2.068114 0.307544 -0.686907 3 6 0 -2.309139 -0.923229 -0.206777 4 6 0 -3.186413 -1.877591 -0.979838 5 6 0 -4.602349 -2.062119 -0.377100 6 6 0 -5.449547 -0.836013 -0.565351 7 1 0 -2.519042 0.558193 -1.648800 8 1 0 -3.288243 -1.539782 -2.016110 9 1 0 -2.713350 -2.866122 -1.016595 10 1 0 -5.068926 -2.913729 -0.890310 11 1 0 -4.514989 -2.338149 0.678066 12 1 0 -5.739420 -0.637258 -1.599954 13 6 0 -6.463617 1.381227 -0.086997 14 1 0 -6.778600 1.349237 -1.131987 15 1 0 -7.336208 1.580953 0.545746 16 1 0 -5.803411 2.246689 0.034128 17 6 0 -5.325061 0.098973 1.777590 18 1 0 -4.559810 0.862994 1.948808 19 1 0 -6.161499 0.352305 2.438021 20 1 0 -4.902064 -0.855455 2.089805 21 6 0 -1.729255 -1.475366 1.066047 22 1 0 -1.057997 -2.313172 0.845520 23 1 0 -1.161578 -0.736880 1.631130 24 1 0 -2.505931 -1.870908 1.731052 25 6 0 -1.209708 1.388305 -0.106516 26 1 0 -1.809780 2.301845 -0.005011 27 1 0 -0.861667 1.136528 0.898375 28 6 0 0.013357 1.699598 -0.994874 29 1 0 0.635968 0.803369 -1.057481 30 1 0 -0.335716 1.902338 -2.015398 31 6 0 1.919996 2.782183 0.239154 32 1 0 2.411795 3.710648 0.530881 33 6 0 0.808496 2.885740 -0.505010 34 6 0 0.268154 4.232141 -0.904312 35 1 0 -0.770450 4.365476 -0.579270 36 1 0 0.856287 5.046949 -0.477579 37 1 0 0.272514 4.346004 -1.994558 38 6 0 2.606110 1.536503 0.712318 39 1 0 2.019206 0.641456 0.485562 40 7 0 -8.061339 -2.007934 0.251431 41 1 0 -8.223633 -2.643834 -0.529702 42 1 0 -7.959452 -2.552310 1.108256 43 1 0 -8.861245 -1.382144 0.344642 44 1 0 -7.160153 -1.433013 0.071418 45 1 0 2.694692 1.580369 1.805132 46 6 0 4.011361 1.383222 0.097087 47 1 0 3.914840 1.341557 -0.992104 48 1 0 4.593333 2.285836 0.326622 49 6 0 4.765247 0.172722 0.588833 50 6 0 5.185869 0.207091 2.030880 51 1 0 4.320590 0.154381 2.700696 52 1 0 5.863587 -0.602391 2.301117 53 1 0 5.695769 1.151170 2.249815 54 6 0 5.023943 -0.837139 -0.258541 55 1 0 4.702924 -0.734585 -1.293153 56 6 0 5.733308 -2.104856 0.052121 57 1 0 5.188168 -2.969248 -0.328942 58 1 0 5.918568 -2.248728 1.114164 59 17 0 7.355922 -2.177293 -0.761006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3617937 0.0661403 0.0592617 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.7187067720 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000141 -0.000023 0.000010 Rot= 1.000000 -0.000004 0.000000 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018329 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94636023D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037748 0.000122894 0.000129203 2 6 -0.000067544 -0.000050273 -0.000099599 3 6 0.000027488 0.000030513 0.000056680 4 6 0.000010328 -0.000072291 -0.000001243 5 6 -0.000043130 -0.000096089 -0.000016141 6 6 0.000031129 -0.000146148 -0.000140678 7 1 0.000012116 0.000010456 0.000033997 8 1 -0.000016635 0.000007966 -0.000029838 9 1 -0.000003384 0.000005901 -0.000009330 10 1 -0.000004063 0.000025282 0.000003566 11 1 0.000019912 -0.000009600 0.000033395 12 1 -0.000005766 0.000007370 -0.000055336 13 6 -0.000055549 0.000066458 0.000106303 14 1 -0.000003168 0.000017527 -0.000017285 15 1 0.000097014 -0.000034552 -0.000113100 16 1 -0.000049424 0.000008528 0.000011215 17 6 -0.000030699 -0.000052385 0.000025762 18 1 0.000080230 0.000094885 0.000015910 19 1 -0.000041336 0.000014085 0.000031046 20 1 0.000015539 -0.000048362 0.000001258 21 6 -0.000032133 0.000022697 0.000047140 22 1 0.000021144 0.000004198 -0.000004337 23 1 -0.000016916 -0.000003606 -0.000005186 24 1 0.000022678 -0.000003054 -0.000014075 25 6 0.000140432 0.000073752 0.000087419 26 1 -0.000012987 0.000034425 -0.000007095 27 1 -0.000038813 0.000009798 -0.000075041 28 6 -0.000032101 -0.000080033 0.000022358 29 1 -0.000017129 0.000007207 0.000010057 30 1 -0.000005792 0.000011992 -0.000017945 31 6 0.000081284 -0.000012094 0.000013009 32 1 -0.000009292 -0.000028195 -0.000005634 33 6 -0.000074210 0.000096490 -0.000008428 34 6 0.000093884 -0.000043938 0.000052280 35 1 -0.000042406 -0.000033249 0.000019524 36 1 0.000010005 0.000002854 0.000012526 37 1 -0.000000594 0.000006417 -0.000065717 38 6 0.000068802 0.000070036 0.000016562 39 1 0.000006852 -0.000008466 0.000001698 40 7 0.000278016 -0.000225927 -0.000018917 41 1 -0.000040799 0.000042376 0.000025194 42 1 0.000002397 0.000102974 -0.000102709 43 1 -0.000092365 0.000086443 -0.000002915 44 1 -0.000115372 -0.000009969 0.000088627 45 1 -0.000011756 -0.000021162 -0.000044435 46 6 -0.000052885 -0.000123805 -0.000082601 47 1 -0.000002432 0.000056551 0.000095523 48 1 0.000000748 -0.000007681 -0.000028554 49 6 0.000015488 -0.000054662 -0.000072278 50 6 -0.000070577 -0.000044190 -0.000010009 51 1 0.000057179 -0.000019702 -0.000003844 52 1 0.000013970 0.000008244 0.000035966 53 1 -0.000014813 -0.000001923 -0.000039006 54 6 -0.000010434 0.000093152 0.000103729 55 1 0.000009974 -0.000006900 -0.000016961 56 6 -0.000008098 0.000147555 -0.000075791 57 1 0.000006078 -0.000015679 -0.000003804 58 1 0.000032989 -0.000033970 0.000050033 59 17 -0.000095329 -0.000001120 0.000057850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278016 RMS 0.000059294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 20 Point Number: 225 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12966 NET REACTION COORDINATE UP TO THIS POINT = 30.52334 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.737978 0.133898 0.336192 2 6 0 -2.068110 0.308773 -0.686096 3 6 0 -2.308688 -0.921917 -0.205310 4 6 0 -3.184958 -1.878019 -0.978415 5 6 0 -4.601230 -2.062861 -0.376029 6 6 0 -5.448519 -0.836515 -0.564815 7 1 0 -2.519452 0.559698 -1.647523 8 1 0 -3.286681 -1.540822 -2.015049 9 1 0 -2.711151 -2.866251 -1.014351 10 1 0 -5.067783 -2.914349 -0.889225 11 1 0 -4.514039 -2.338729 0.679322 12 1 0 -5.737996 -0.638081 -1.599777 13 6 0 -6.465006 1.380623 -0.086068 14 1 0 -6.781779 1.347648 -1.130481 15 1 0 -7.336111 1.581544 0.547539 16 1 0 -5.804401 2.246168 0.033140 17 6 0 -5.325915 0.099235 1.779004 18 1 0 -4.574875 0.877234 1.954508 19 1 0 -6.167954 0.334654 2.439944 20 1 0 -4.885926 -0.849117 2.087072 21 6 0 -1.727559 -1.473663 1.067179 22 1 0 -1.034092 -2.292676 0.843969 23 1 0 -1.182979 -0.728259 1.645709 24 1 0 -2.500627 -1.895505 1.719826 25 6 0 -1.208813 1.389825 -0.105989 26 1 0 -1.808337 2.303921 -0.004605 27 1 0 -0.860677 1.137647 0.898388 28 6 0 0.013803 1.700061 -0.994807 29 1 0 0.636026 0.803633 -1.057562 30 1 0 -0.335533 1.903273 -2.015246 31 6 0 1.921060 2.782438 0.239066 32 1 0 2.412932 3.710754 0.530783 33 6 0 0.809381 2.886258 -0.504953 34 6 0 0.270445 4.232382 -0.905353 35 1 0 -0.772571 4.360790 -0.592186 36 1 0 0.850941 5.047278 -0.468517 37 1 0 0.287160 4.350410 -1.995307 38 6 0 2.606880 1.536906 0.712026 39 1 0 2.019771 0.641918 0.485360 40 7 0 -8.060305 -2.010832 0.246667 41 1 0 -8.224547 -2.641332 -0.538086 42 1 0 -7.957245 -2.559801 1.099814 43 1 0 -8.860291 -1.385072 0.345321 44 1 0 -7.160259 -1.434500 0.070530 45 1 0 2.695888 1.579866 1.804648 46 6 0 4.010959 1.382871 0.095850 47 1 0 3.913570 1.342079 -0.992723 48 1 0 4.593403 2.285540 0.324054 49 6 0 4.764541 0.172846 0.587884 50 6 0 5.185788 0.206888 2.029656 51 1 0 4.321889 0.152290 2.700807 52 1 0 5.865363 -0.601292 2.299536 53 1 0 5.694445 1.151936 2.247745 54 6 0 5.022755 -0.836763 -0.259130 55 1 0 4.702273 -0.734769 -1.294015 56 6 0 5.731387 -2.104157 0.052439 57 1 0 5.185837 -2.968819 -0.327713 58 1 0 5.917309 -2.247830 1.114610 59 17 0 7.353225 -2.178166 -0.760597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3617084 0.0661602 0.0592741 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.7785392505 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000101 0.000018 -0.000059 Rot= 1.000000 -0.000012 0.000008 -0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96017954 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.91949298D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086814 -0.000206532 -0.000274530 2 6 0.000055431 0.000083069 0.000196735 3 6 -0.000085085 -0.000062872 -0.000137703 4 6 0.000022760 0.000150514 0.000046049 5 6 0.000061745 0.000181612 0.000024016 6 6 -0.000076402 0.000251444 0.000329950 7 1 -0.000031360 -0.000026361 -0.000072828 8 1 0.000012567 -0.000030045 0.000057224 9 1 0.000008946 0.000028943 0.000014073 10 1 -0.000008251 -0.000040339 -0.000023420 11 1 -0.000024957 0.000014800 -0.000051370 12 1 0.000000040 0.000024324 0.000076921 13 6 0.000293018 -0.000055155 -0.000023485 14 1 0.000010711 0.000011701 -0.000031622 15 1 -0.000135690 -0.000057465 0.000082054 16 1 -0.000066745 -0.000051459 -0.000036342 17 6 0.000060954 0.000125044 0.000107046 18 1 -0.000221770 -0.000276017 -0.000032291 19 1 0.000222556 -0.000043822 -0.000132703 20 1 -0.000092892 0.000164602 -0.000023982 21 6 0.000071209 -0.000042343 -0.000055923 22 1 -0.000047658 0.000019083 0.000019310 23 1 0.000006171 0.000027388 0.000005684 24 1 -0.000009291 0.000009392 0.000028558 25 6 -0.000270532 -0.000097762 -0.000153282 26 1 0.000021570 -0.000070923 -0.000000865 27 1 0.000046673 -0.000016513 0.000125072 28 6 0.000079872 0.000134552 -0.000028931 29 1 0.000009183 0.000000426 -0.000004867 30 1 0.000016612 -0.000018474 0.000025388 31 6 -0.000161529 0.000064952 -0.000001022 32 1 0.000019261 0.000037077 0.000009648 33 6 0.000180982 -0.000211861 0.000015387 34 6 -0.000194835 0.000083327 -0.000097007 35 1 0.000065681 0.000048222 -0.000008133 36 1 0.000026016 0.000017462 -0.000022011 37 1 -0.000015921 -0.000013568 0.000084165 38 6 -0.000146590 -0.000162490 -0.000008984 39 1 -0.000036567 0.000015344 0.000001994 40 7 -0.000497236 0.000428660 0.000138030 41 1 0.000061087 -0.000091995 -0.000140878 42 1 0.000006193 -0.000223182 0.000217331 43 1 0.000236180 -0.000203834 -0.000043536 44 1 0.000209367 0.000061541 -0.000193274 45 1 0.000011354 0.000055193 0.000072063 46 6 0.000157623 0.000272267 0.000221609 47 1 -0.000019876 -0.000130427 -0.000273465 48 1 0.000020808 0.000002289 0.000064523 49 6 -0.000062489 0.000067490 0.000087928 50 6 0.000148567 0.000102958 0.000056097 51 1 -0.000085688 0.000030993 -0.000002382 52 1 -0.000008910 0.000050540 -0.000064775 53 1 -0.000050309 -0.000053809 0.000044131 54 6 0.000029724 -0.000199599 -0.000206930 55 1 -0.000004608 0.000017397 0.000029184 56 6 0.000017828 -0.000258928 0.000110040 57 1 -0.000000753 0.000032750 0.000020492 58 1 -0.000076425 0.000035993 -0.000072855 59 17 0.000154865 -0.000005574 -0.000091307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497236 RMS 0.000120318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 20 Point Number: 226 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14519 NET REACTION COORDINATE UP TO THIS POINT = 30.66854 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.739929 0.133284 0.336482 2 6 0 -2.068367 0.309940 -0.685101 3 6 0 -2.308884 -0.920872 -0.204727 4 6 0 -3.185264 -1.876217 -0.977912 5 6 0 -4.601306 -2.061823 -0.375764 6 6 0 -5.449737 -0.836384 -0.564548 7 1 0 -2.519675 0.560668 -1.646774 8 1 0 -3.287129 -1.538773 -2.014350 9 1 0 -2.711301 -2.864308 -1.014544 10 1 0 -5.067000 -2.913877 -0.889146 11 1 0 -4.513996 -2.337496 0.679469 12 1 0 -5.738377 -0.637720 -1.599525 13 6 0 -6.467878 1.379305 -0.085470 14 1 0 -6.778980 1.348974 -1.131652 15 1 0 -7.343498 1.574840 0.544160 16 1 0 -5.810974 2.246690 0.040636 17 6 0 -5.328126 0.098246 1.779176 18 1 0 -4.563237 0.862711 1.950746 19 1 0 -6.165059 0.351405 2.439113 20 1 0 -4.904796 -0.856098 2.091443 21 6 0 -1.728141 -1.472642 1.067875 22 1 0 -1.049809 -2.304348 0.846319 23 1 0 -1.167780 -0.731881 1.637006 24 1 0 -2.503496 -1.876633 1.729061 25 6 0 -1.209296 1.390802 -0.105257 26 1 0 -1.808934 2.304610 -0.003375 27 1 0 -0.860662 1.138603 0.899162 28 6 0 0.012961 1.701387 -0.994815 29 1 0 0.634864 0.804714 -1.058058 30 1 0 -0.336868 1.904881 -2.014955 31 6 0 1.921405 2.782378 0.237971 32 1 0 2.414154 3.710402 0.529354 33 6 0 0.809497 2.886995 -0.505512 34 6 0 0.270624 4.233634 -0.905127 35 1 0 -0.769592 4.365543 -0.584657 36 1 0 0.856350 5.048088 -0.474502 37 1 0 0.279717 4.349222 -1.995328 38 6 0 2.606832 1.536242 0.710678 39 1 0 2.019449 0.641565 0.483711 40 7 0 -8.061596 -2.013430 0.244915 41 1 0 -8.219097 -2.651544 -0.535233 42 1 0 -7.962112 -2.554886 1.103574 43 1 0 -8.863305 -1.388854 0.333283 44 1 0 -7.161210 -1.436677 0.068524 45 1 0 2.695637 1.579329 1.803479 46 6 0 4.011494 1.382429 0.094944 47 1 0 3.914562 1.340661 -0.994002 48 1 0 4.593637 2.285169 0.323564 49 6 0 4.765417 0.172321 0.587282 50 6 0 5.186582 0.207413 2.029210 51 1 0 4.321897 0.154802 2.699720 52 1 0 5.864688 -0.601734 2.299691 53 1 0 5.696477 1.151728 2.247159 54 6 0 5.023915 -0.837878 -0.259479 55 1 0 4.703025 -0.735932 -1.294217 56 6 0 5.733075 -2.105354 0.052120 57 1 0 5.188253 -2.969877 -0.329067 58 1 0 5.917673 -2.248844 1.114414 59 17 0 7.356097 -2.178360 -0.759615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3616720 0.0661270 0.0592443 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.5853675154 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000106 -0.000023 -0.000030 Rot= 1.000000 0.000025 0.000006 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018504 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93512671D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045729 0.000009175 -0.000122265 2 6 -0.000038226 0.000017489 -0.000039924 3 6 0.000020395 0.000036696 -0.000024633 4 6 -0.000001480 0.000013524 -0.000031875 5 6 -0.000063455 -0.000001902 -0.000041969 6 6 0.000077410 -0.000017315 0.000138741 7 1 0.000004716 -0.000015097 0.000020661 8 1 0.000006228 0.000020601 -0.000000717 9 1 0.000003188 -0.000003509 0.000019390 10 1 0.000015275 0.000029998 0.000030637 11 1 -0.000011938 -0.000025416 0.000046313 12 1 -0.000043348 0.000045207 -0.000021549 13 6 0.000072346 0.000054365 0.000066748 14 1 0.000019308 0.000012496 -0.000034484 15 1 0.000026153 -0.000035126 -0.000022896 16 1 -0.000069482 -0.000063138 -0.000025606 17 6 -0.000000092 -0.000074429 0.000009226 18 1 0.000039446 0.000037808 -0.000008123 19 1 -0.000015390 -0.000022296 0.000014823 20 1 -0.000007078 0.000002048 0.000022881 21 6 -0.000063694 0.000001423 -0.000050297 22 1 0.000056145 -0.000059099 -0.000013746 23 1 0.000025505 0.000068579 0.000040005 24 1 -0.000036493 -0.000018786 0.000049956 25 6 -0.000022869 -0.000011848 -0.000035719 26 1 -0.000014958 0.000009592 0.000003081 27 1 0.000014506 0.000022644 0.000003770 28 6 0.000045149 0.000008292 0.000036996 29 1 -0.000008493 0.000017251 -0.000017539 30 1 -0.000015429 -0.000027897 -0.000004334 31 6 -0.000013216 0.000024804 0.000009830 32 1 0.000006128 -0.000001730 0.000004414 33 6 0.000042156 -0.000082230 0.000019570 34 6 -0.000018604 0.000008135 -0.000052061 35 1 -0.000026273 0.000017512 0.000022059 36 1 0.000018045 0.000017527 0.000008510 37 1 -0.000000879 -0.000014035 0.000027248 38 6 -0.000041114 0.000017064 0.000023975 39 1 -0.000013501 -0.000009612 -0.000003308 40 7 0.000070171 0.000145350 0.000084779 41 1 -0.000011304 0.000000047 -0.000050864 42 1 -0.000021002 -0.000071544 0.000055807 43 1 0.000035750 -0.000060772 -0.000044287 44 1 -0.000022183 -0.000009642 -0.000065893 45 1 -0.000003644 0.000015548 -0.000030580 46 6 0.000064181 -0.000010150 0.000042215 47 1 -0.000011838 -0.000015259 -0.000035313 48 1 0.000013195 -0.000004473 0.000006189 49 6 -0.000001718 0.000009028 0.000014237 50 6 -0.000018014 -0.000033767 -0.000019997 51 1 0.000015111 -0.000001315 -0.000010730 52 1 0.000000365 0.000032911 -0.000001070 53 1 -0.000022049 -0.000004550 -0.000016516 54 6 0.000015874 -0.000007222 -0.000012030 55 1 0.000006143 -0.000007522 0.000002020 56 6 -0.000006668 0.000060120 -0.000003206 57 1 -0.000014115 -0.000023817 0.000015523 58 1 -0.000003275 -0.000031162 -0.000003284 59 17 -0.000005338 0.000009428 0.000005214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145350 RMS 0.000036108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 20 Point Number: 227 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12338 NET REACTION COORDINATE UP TO THIS POINT = 30.79192 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.740504 0.132021 0.336404 2 6 0 -2.067822 0.311804 -0.690273 3 6 0 -2.308691 -0.918663 -0.209132 4 6 0 -3.185375 -1.874255 -0.982020 5 6 0 -4.600730 -2.061824 -0.377828 6 6 0 -5.449651 -0.836858 -0.565004 7 1 0 -2.518575 0.561989 -1.652200 8 1 0 -3.288648 -1.535302 -2.017872 9 1 0 -2.710605 -2.862063 -1.019744 10 1 0 -5.066458 -2.913888 -0.890650 11 1 0 -4.511897 -2.338333 0.677293 12 1 0 -5.740780 -0.637362 -1.599362 13 6 0 -6.468969 1.377912 -0.084393 14 1 0 -6.778207 1.348910 -1.131238 15 1 0 -7.345472 1.571673 0.544573 16 1 0 -5.812896 2.245169 0.043815 17 6 0 -5.327194 0.096043 1.778828 18 1 0 -4.558767 0.858025 1.948162 19 1 0 -6.162312 0.352783 2.439822 20 1 0 -4.907069 -0.859432 2.092019 21 6 0 -1.728892 -1.469838 1.064240 22 1 0 -1.055837 -2.306662 0.844287 23 1 0 -1.162657 -0.730309 1.629586 24 1 0 -2.505087 -1.866540 1.729211 25 6 0 -1.209051 1.392740 -0.110217 26 1 0 -1.808459 2.307094 -0.010542 27 1 0 -0.862226 1.142340 0.895424 28 6 0 0.015605 1.701886 -0.996965 29 1 0 0.637130 0.804998 -1.059160 30 1 0 -0.332211 1.904721 -2.018014 31 6 0 1.921318 2.782626 0.240252 32 1 0 2.413215 3.710498 0.533362 33 6 0 0.811095 2.887153 -0.505616 34 6 0 0.273027 4.234234 -0.905662 35 1 0 -0.767111 4.367952 -0.585095 36 1 0 0.859628 5.048311 -0.475345 37 1 0 0.282553 4.349041 -1.995667 38 6 0 2.606106 1.536339 0.712876 39 1 0 2.018545 0.641729 0.485849 40 7 0 -8.056049 -2.017124 0.254969 41 1 0 -8.214589 -2.658161 -0.522793 42 1 0 -7.955252 -2.555616 1.115480 43 1 0 -8.858178 -1.393091 0.341427 44 1 0 -7.157211 -1.439598 0.073369 45 1 0 2.694891 1.579502 1.805589 46 6 0 4.010794 1.382024 0.096996 47 1 0 3.913347 1.340309 -0.991990 48 1 0 4.593146 2.284666 0.325308 49 6 0 4.764079 0.171874 0.588971 50 6 0 5.184763 0.206438 2.030693 51 1 0 4.319950 0.154361 2.701060 52 1 0 5.862410 -0.603072 2.301169 53 1 0 5.695152 1.150518 2.248772 54 6 0 5.022398 -0.838153 -0.257923 55 1 0 4.701774 -0.736494 -1.292681 56 6 0 5.731209 -2.105493 0.053623 57 1 0 5.185888 -2.970272 -0.326664 58 1 0 5.916874 -2.249572 1.115688 59 17 0 7.353752 -2.178348 -0.759296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3615106 0.0661556 0.0592694 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.7582087705 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000119 -0.000026 0.000093 Rot= 1.000000 0.000026 -0.000003 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018334 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93365855D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143725 -0.000118231 0.000174335 2 6 0.000064505 -0.000052740 0.000115540 3 6 -0.000117075 -0.000109052 0.000008880 4 6 -0.000001587 -0.000033021 0.000130072 5 6 0.000209926 0.000053870 0.000053525 6 6 -0.000260458 0.000098251 -0.000184112 7 1 -0.000021196 0.000010169 -0.000044525 8 1 -0.000040151 -0.000081790 0.000021997 9 1 -0.000022182 0.000087044 -0.000040686 10 1 -0.000018696 -0.000055871 -0.000103795 11 1 0.000027618 0.000067743 -0.000082009 12 1 0.000113778 -0.000089019 0.000060449 13 6 -0.000036173 -0.000095138 -0.000006414 14 1 -0.000033354 0.000010676 0.000039673 15 1 0.000018235 -0.000015994 -0.000066266 16 1 0.000047354 0.000138314 0.000020040 17 6 0.000067764 0.000243200 0.000061813 18 1 -0.000149327 -0.000136918 0.000043943 19 1 0.000044430 0.000019785 -0.000040322 20 1 0.000018745 -0.000022768 -0.000070148 21 6 0.000112567 -0.000010457 0.000063104 22 1 -0.000081268 0.000108418 0.000015744 23 1 -0.000038405 -0.000038458 -0.000042005 24 1 0.000024432 0.000018025 -0.000085462 25 6 0.000041820 0.000074141 0.000123994 26 1 0.000038146 -0.000054516 -0.000039195 27 1 -0.000085376 -0.000045008 -0.000057506 28 6 -0.000140062 0.000014735 -0.000130694 29 1 0.000017709 -0.000050165 0.000076434 30 1 0.000053681 0.000064592 0.000032097 31 6 -0.000010342 -0.000037622 -0.000033186 32 1 0.000009809 0.000023849 -0.000004414 33 6 -0.000070279 0.000174669 -0.000053331 34 6 -0.000026541 -0.000020722 0.000158103 35 1 0.000070198 -0.000066031 -0.000028754 36 1 0.000011028 -0.000017248 -0.000014333 37 1 -0.000028229 0.000040266 -0.000132532 38 6 0.000046460 -0.000069884 0.000034752 39 1 -0.000005601 0.000030060 0.000007291 40 7 -0.000079929 -0.000123745 -0.000235481 41 1 0.000027336 0.000022613 0.000076576 42 1 0.000056049 0.000068328 -0.000031529 43 1 -0.000083049 0.000023971 0.000065567 44 1 0.000062874 -0.000005247 0.000125337 45 1 0.000011635 -0.000005812 0.000020601 46 6 -0.000122354 0.000126888 -0.000102657 47 1 0.000007486 -0.000007246 0.000010893 48 1 0.000030839 0.000006197 0.000024042 49 6 -0.000010734 -0.000053348 -0.000045554 50 6 0.000084835 0.000017855 0.000132433 51 1 0.000012280 -0.000013274 -0.000007932 52 1 -0.000000925 0.000029648 0.000020349 53 1 -0.000029807 -0.000031176 -0.000001062 54 6 -0.000022766 -0.000025586 0.000021234 55 1 -0.000021505 0.000047759 -0.000041767 56 6 0.000084703 -0.000209410 0.000026760 57 1 0.000050696 0.000050337 -0.000031921 58 1 -0.000026933 0.000059156 -0.000007904 59 17 -0.000026356 -0.000035064 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260458 RMS 0.000076861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 20 Point Number: 228 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14522 NET REACTION COORDINATE UP TO THIS POINT = 30.93713 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.743225 0.131692 0.337523 2 6 0 -2.068003 0.315184 -0.689437 3 6 0 -2.308562 -0.915272 -0.208350 4 6 0 -3.184136 -1.871348 -0.981295 5 6 0 -4.598980 -2.059978 -0.377748 6 6 0 -5.450232 -0.836199 -0.564651 7 1 0 -2.518676 0.565119 -1.651675 8 1 0 -3.287565 -1.533231 -2.017437 9 1 0 -2.708624 -2.858586 -1.019152 10 1 0 -5.063445 -2.912749 -0.891202 11 1 0 -4.510023 -2.336387 0.677162 12 1 0 -5.740112 -0.637095 -1.599135 13 6 0 -6.474425 1.376108 -0.083265 14 1 0 -6.784479 1.346518 -1.129856 15 1 0 -7.351560 1.567948 0.545483 16 1 0 -5.820422 2.245573 0.045335 17 6 0 -5.331713 0.096255 1.780211 18 1 0 -4.568535 0.862152 1.952557 19 1 0 -6.169228 0.347207 2.440210 20 1 0 -4.906279 -0.857402 2.091791 21 6 0 -1.728073 -1.465996 1.064873 22 1 0 -1.052984 -2.300668 0.844579 23 1 0 -1.164232 -0.725598 1.631166 24 1 0 -2.503905 -1.865297 1.728468 25 6 0 -1.209133 1.396160 -0.109911 26 1 0 -1.808094 2.310657 -0.010718 27 1 0 -0.862465 1.145357 0.895455 28 6 0 0.015146 1.704336 -0.997534 29 1 0 0.635897 0.806723 -1.059120 30 1 0 -0.332323 1.907949 -2.018368 31 6 0 1.922178 2.783136 0.239128 32 1 0 2.414960 3.710600 0.532020 33 6 0 0.811941 2.888867 -0.506543 34 6 0 0.274967 4.236306 -0.906211 35 1 0 -0.765007 4.370014 -0.585501 36 1 0 0.862157 5.049903 -0.475922 37 1 0 0.283993 4.351785 -1.996529 38 6 0 2.606167 1.536107 0.711862 39 1 0 2.017684 0.642102 0.485371 40 7 0 -8.053395 -2.026389 0.252706 41 1 0 -8.210046 -2.665847 -0.526614 42 1 0 -7.948992 -2.567449 1.111366 43 1 0 -8.858137 -1.405816 0.343155 44 1 0 -7.156571 -1.444735 0.073160 45 1 0 2.695571 1.579376 1.804683 46 6 0 4.010229 1.380671 0.095273 47 1 0 3.912478 1.338246 -0.993668 48 1 0 4.593030 2.283215 0.322789 49 6 0 4.763701 0.170327 0.587827 50 6 0 5.184676 0.205658 2.029843 51 1 0 4.319767 0.153955 2.700144 52 1 0 5.862144 -0.603908 2.300657 53 1 0 5.695225 1.149636 2.247644 54 6 0 5.022250 -0.840119 -0.258659 55 1 0 4.701368 -0.738482 -1.293313 56 6 0 5.731536 -2.107548 0.053112 57 1 0 5.187288 -2.972059 -0.328645 58 1 0 5.915316 -2.250992 1.115625 59 17 0 7.355414 -2.179925 -0.757477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3612567 0.0661396 0.0592481 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.5568131691 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000050 -0.000029 -0.000057 Rot= 1.000000 0.000011 0.000007 -0.000035 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018519 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92949295D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005201 -0.000088264 -0.000215739 2 6 -0.000056807 0.000026590 -0.000130993 3 6 0.000059703 -0.000023105 0.000033204 4 6 0.000006706 0.000035134 -0.000090293 5 6 -0.000149478 -0.000042659 -0.000018563 6 6 0.000009035 0.000047456 0.000188015 7 1 0.000007899 -0.000014054 0.000063485 8 1 -0.000005675 0.000001671 0.000046167 9 1 0.000032872 -0.000039168 0.000009964 10 1 0.000005205 0.000070241 0.000029338 11 1 0.000006229 -0.000011019 0.000060750 12 1 -0.000024092 0.000031734 -0.000051859 13 6 0.000036407 0.000195409 0.000054916 14 1 0.000067990 0.000017181 0.000015422 15 1 0.000055371 -0.000054132 -0.000017914 16 1 -0.000133898 -0.000176395 -0.000067846 17 6 0.000030046 -0.000103896 0.000027589 18 1 0.000078753 0.000074034 0.000005902 19 1 -0.000031226 -0.000029642 0.000022951 20 1 -0.000015072 -0.000004181 0.000025575 21 6 -0.000068440 0.000052293 -0.000009587 22 1 0.000049813 -0.000053502 -0.000015553 23 1 -0.000000251 0.000022177 0.000025240 24 1 -0.000004399 -0.000013062 0.000019294 25 6 -0.000009350 0.000024804 -0.000080609 26 1 -0.000027604 0.000011892 0.000019627 27 1 0.000015161 0.000017805 0.000052965 28 6 0.000037748 -0.000042701 0.000089044 29 1 -0.000013703 0.000032930 -0.000013702 30 1 -0.000035535 -0.000019354 -0.000042022 31 6 0.000061720 -0.000092171 0.000030532 32 1 0.000030136 0.000020018 0.000007546 33 6 0.000009437 0.000060734 -0.000011137 34 6 -0.000043630 0.000015260 -0.000124890 35 1 0.000009831 0.000008576 0.000008866 36 1 0.000004780 0.000007931 0.000015953 37 1 -0.000001025 -0.000024398 0.000095061 38 6 -0.000045824 0.000091492 0.000079782 39 1 -0.000044367 -0.000030518 -0.000010144 40 7 -0.000011673 0.000034755 0.000209618 41 1 0.000000880 0.000074808 -0.000036190 42 1 0.000002528 0.000110258 -0.000121059 43 1 0.000110111 -0.000138933 -0.000053416 44 1 -0.000071722 -0.000066079 -0.000034034 45 1 -0.000004270 0.000010393 -0.000089171 46 6 0.000062507 -0.000064352 -0.000033928 47 1 -0.000009818 -0.000009832 0.000022263 48 1 0.000053912 -0.000002183 0.000016879 49 6 0.000023687 0.000028108 0.000055740 50 6 -0.000024680 -0.000054260 -0.000040979 51 1 0.000027112 -0.000011886 -0.000009090 52 1 -0.000003527 0.000032954 0.000010470 53 1 -0.000017413 0.000008403 -0.000025180 54 6 0.000030893 -0.000020003 0.000022733 55 1 -0.000011176 0.000014784 -0.000072361 56 6 0.000051552 0.000159110 0.000067295 57 1 -0.000033970 -0.000070022 -0.000003879 58 1 0.000009665 -0.000052128 -0.000056836 59 17 -0.000083864 0.000012963 0.000044786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215739 RMS 0.000060072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 20 Point Number: 229 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13229 NET REACTION COORDINATE UP TO THIS POINT = 31.06942 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.745797 0.129553 0.338534 2 6 0 -2.070589 0.318233 -0.689624 3 6 0 -2.310432 -0.912372 -0.207949 4 6 0 -3.185128 -1.869716 -0.980688 5 6 0 -4.600338 -2.060302 -0.377133 6 6 0 -5.452444 -0.837206 -0.563708 7 1 0 -2.521701 0.567784 -1.651503 8 1 0 -3.288953 -1.531424 -2.016518 9 1 0 -2.707844 -2.856441 -1.018241 10 1 0 -5.063961 -2.912862 -0.891058 11 1 0 -4.511269 -2.337038 0.677902 12 1 0 -5.742517 -0.637819 -1.598349 13 6 0 -6.478363 1.374108 -0.080549 14 1 0 -6.789837 1.344214 -1.126504 15 1 0 -7.353587 1.565684 0.550955 16 1 0 -5.823625 2.242231 0.045150 17 6 0 -5.333852 0.093536 1.781417 18 1 0 -4.580344 0.868884 1.956577 19 1 0 -6.174915 0.331540 2.442282 20 1 0 -4.897043 -0.855780 2.090119 21 6 0 -1.729706 -1.462027 1.065600 22 1 0 -1.041263 -2.285948 0.844655 23 1 0 -1.180017 -0.717145 1.640013 24 1 0 -2.503674 -1.876637 1.721907 25 6 0 -1.211810 1.399830 -0.110361 26 1 0 -1.810418 2.314997 -0.013543 27 1 0 -0.867025 1.151031 0.896500 28 6 0 0.014640 1.705422 -0.996196 29 1 0 0.634076 0.806943 -1.056424 30 1 0 -0.331868 1.907973 -2.017946 31 6 0 1.925350 2.782927 0.236606 32 1 0 2.419782 3.710313 0.527605 33 6 0 0.813379 2.889572 -0.506640 34 6 0 0.277376 4.237348 -0.907002 35 1 0 -0.764333 4.370065 -0.592077 36 1 0 0.861419 5.050597 -0.471710 37 1 0 0.293000 4.354470 -1.996550 38 6 0 2.608854 1.536040 0.709350 39 1 0 2.020476 0.641929 0.482131 40 7 0 -8.055264 -2.030435 0.248344 41 1 0 -8.212725 -2.663805 -0.535651 42 1 0 -7.948723 -2.577398 1.102407 43 1 0 -8.859734 -1.411231 0.344585 44 1 0 -7.159138 -1.448133 0.070469 45 1 0 2.697501 1.579054 1.801941 46 6 0 4.013880 1.380128 0.094264 47 1 0 3.917110 1.336915 -0.994713 48 1 0 4.596598 2.282715 0.322168 49 6 0 4.766724 0.170323 0.588062 50 6 0 5.187566 0.206499 2.029888 51 1 0 4.322665 0.154229 2.700199 52 1 0 5.865720 -0.602268 2.301123 53 1 0 5.697243 1.151123 2.247205 54 6 0 5.024973 -0.840802 -0.257620 55 1 0 4.704524 -0.740175 -1.292799 56 6 0 5.733822 -2.107807 0.055670 57 1 0 5.188528 -2.973217 -0.323485 58 1 0 5.919361 -2.251138 1.117712 59 17 0 7.355596 -2.181271 -0.757589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3611352 0.0660933 0.0592069 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.2946363641 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000007 0.000000 -0.000022 Rot= 1.000000 -0.000000 0.000010 -0.000019 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018297 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.90544975D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135987 0.000418626 0.000447866 2 6 0.000030952 -0.000100338 0.000178189 3 6 -0.000058769 0.000170350 -0.000008434 4 6 0.000013136 -0.000106343 0.000147432 5 6 0.000235109 0.000107889 0.000043926 6 6 0.000071599 -0.000301313 -0.000385522 7 1 -0.000019432 -0.000000009 -0.000074572 8 1 -0.000020959 -0.000022888 -0.000086039 9 1 -0.000089838 0.000109733 -0.000020666 10 1 -0.000015445 -0.000100779 -0.000042384 11 1 -0.000012028 0.000009215 -0.000103106 12 1 0.000019285 -0.000011741 0.000074630 13 6 -0.000013045 -0.000472027 0.000061671 14 1 -0.000136865 -0.000008010 -0.000074228 15 1 0.000066322 0.000013020 -0.000133390 16 1 0.000162459 0.000354598 0.000113811 17 6 -0.000037165 0.000184217 0.000033300 18 1 -0.000116681 -0.000147184 0.000008922 19 1 0.000118573 0.000007994 -0.000080388 20 1 0.000011609 -0.000026517 -0.000029981 21 6 0.000072574 -0.000094937 0.000008029 22 1 -0.000054310 0.000069381 0.000016392 23 1 0.000010561 0.000010012 -0.000036371 24 1 -0.000007242 0.000006384 -0.000004148 25 6 0.000055280 0.000062479 0.000176355 26 1 0.000035618 -0.000061902 -0.000057492 27 1 -0.000055096 -0.000033912 -0.000140777 28 6 -0.000111664 0.000087110 -0.000172407 29 1 0.000004667 -0.000035155 0.000032531 30 1 0.000080117 -0.000002967 0.000122336 31 6 -0.000103326 0.000196836 -0.000071362 32 1 -0.000029373 -0.000063910 -0.000000234 33 6 -0.000050051 -0.000095549 0.000012105 34 6 0.000117358 -0.000035574 0.000252671 35 1 -0.000058629 -0.000031347 0.000030079 36 1 0.000029839 0.000001667 -0.000032045 37 1 -0.000035955 0.000022395 -0.000235320 38 6 0.000081420 -0.000195028 -0.000098356 39 1 0.000020984 0.000063150 0.000027452 40 7 0.000210260 -0.000081235 -0.000242874 41 1 -0.000083482 -0.000054376 -0.000035305 42 1 0.000035773 -0.000131009 0.000205260 43 1 -0.000203634 0.000157600 0.000003236 44 1 0.000064991 0.000124185 0.000064026 45 1 -0.000008817 0.000009624 0.000117567 46 6 -0.000122837 0.000147454 -0.000023528 47 1 0.000006155 0.000032878 0.000011711 48 1 0.000002800 -0.000009979 -0.000029317 49 6 0.000000164 -0.000078110 -0.000043398 50 6 -0.000034134 0.000035046 0.000061255 51 1 0.000037941 0.000003435 -0.000009243 52 1 0.000020849 0.000000960 0.000008506 53 1 -0.000035798 -0.000025971 -0.000006757 54 6 -0.000087617 0.000012890 -0.000001472 55 1 0.000030850 0.000001215 0.000124556 56 6 -0.000102504 -0.000263356 -0.000125418 57 1 0.000041837 0.000110863 -0.000031280 58 1 0.000003200 0.000119241 0.000100205 59 17 0.000148397 -0.000058982 -0.000048204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472027 RMS 0.000116088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 20 Point Number: 230 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14418 NET REACTION COORDINATE UP TO THIS POINT = 31.21360 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.746279 0.130470 0.339428 2 6 0 -2.069389 0.319654 -0.687889 3 6 0 -2.309049 -0.910664 -0.206252 4 6 0 -3.182693 -1.868602 -0.979372 5 6 0 -4.597817 -2.058952 -0.376703 6 6 0 -5.450567 -0.836409 -0.563568 7 1 0 -2.520585 0.569151 -1.650031 8 1 0 -3.285890 -1.531462 -2.015873 9 1 0 -2.705765 -2.855163 -1.016135 10 1 0 -5.061349 -2.912159 -0.890504 11 1 0 -4.509220 -2.335937 0.677924 12 1 0 -5.740644 -0.636643 -1.598001 13 6 0 -6.479481 1.373508 -0.081085 14 1 0 -6.796733 1.340444 -1.125564 15 1 0 -7.352364 1.568016 0.552443 16 1 0 -5.823985 2.243251 0.040207 17 6 0 -5.335674 0.094567 1.782217 18 1 0 -4.593136 0.879142 1.961728 19 1 0 -6.180496 0.319324 2.442802 20 1 0 -4.886689 -0.850226 2.087710 21 6 0 -1.727047 -1.460753 1.066577 22 1 0 -1.030748 -2.277378 0.844061 23 1 0 -1.185389 -0.713428 1.645377 24 1 0 -2.499236 -1.885099 1.718902 25 6 0 -1.210240 1.400915 -0.109382 26 1 0 -1.808542 2.315951 -0.012059 27 1 0 -0.864301 1.151079 0.896496 28 6 0 0.014796 1.706303 -0.996809 29 1 0 0.634225 0.807803 -1.057158 30 1 0 -0.331802 1.909280 -2.018055 31 6 0 1.924146 2.783601 0.237542 32 1 0 2.418163 3.710603 0.529405 33 6 0 0.813307 2.890065 -0.507081 34 6 0 0.277592 4.237783 -0.907560 35 1 0 -0.764440 4.369304 -0.592744 36 1 0 0.861486 5.051265 -0.472554 37 1 0 0.292800 4.355087 -1.997803 38 6 0 2.607607 1.536161 0.710017 39 1 0 2.018249 0.642570 0.484575 40 7 0 -8.052168 -2.034964 0.246283 41 1 0 -8.212535 -2.663238 -0.541466 42 1 0 -7.940825 -2.588396 1.096298 43 1 0 -8.857590 -1.417235 0.350851 44 1 0 -7.157711 -1.448889 0.069572 45 1 0 2.697977 1.579926 1.802854 46 6 0 4.010917 1.379480 0.092123 47 1 0 3.911996 1.336074 -0.996671 48 1 0 4.594846 2.281763 0.317613 49 6 0 4.763786 0.169202 0.585447 50 6 0 5.184519 0.205040 2.027334 51 1 0 4.320098 0.151547 2.698045 52 1 0 5.863685 -0.603351 2.297703 53 1 0 5.693507 1.149891 2.245154 54 6 0 5.022072 -0.841888 -0.260220 55 1 0 4.701886 -0.740675 -1.294948 56 6 0 5.730838 -2.109122 0.052653 57 1 0 5.187577 -2.973693 -0.330185 58 1 0 5.913063 -2.251855 1.115607 59 17 0 7.356789 -2.181665 -0.754614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3611085 0.0661212 0.0592243 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.4109788328 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000024 -0.000022 -0.000123 Rot= 1.000000 0.000001 0.000001 -0.000026 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018093 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.89950396D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252915 -0.000536110 -0.000515697 2 6 -0.000120229 0.000099562 -0.000170565 3 6 0.000015058 -0.000186083 -0.000017737 4 6 -0.000064519 0.000079751 -0.000068781 5 6 -0.000081412 -0.000094695 -0.000187006 6 6 -0.000236223 0.000439840 0.000428647 7 1 0.000021315 -0.000041393 0.000074186 8 1 0.000008827 0.000010190 0.000064243 9 1 0.000061000 -0.000059806 0.000013499 10 1 0.000072880 0.000099301 0.000020540 11 1 -0.000002336 0.000002212 0.000160873 12 1 0.000041806 -0.000028495 -0.000003638 13 6 0.000025600 0.000396775 -0.000007923 14 1 0.000156150 0.000031494 0.000074381 15 1 -0.000016572 -0.000035397 0.000048133 16 1 -0.000246102 -0.000317191 -0.000109862 17 6 0.000040026 0.000017643 0.000152688 18 1 -0.000000126 -0.000063185 -0.000005107 19 1 0.000038242 0.000000191 0.000000905 20 1 -0.000073485 0.000070213 -0.000026800 21 6 -0.000066201 0.000003620 0.000056979 22 1 -0.000002612 -0.000044078 -0.000015424 23 1 0.000008032 0.000010899 0.000021319 24 1 0.000061545 0.000050281 -0.000033364 25 6 -0.000042829 -0.000024127 -0.000031362 26 1 -0.000028013 0.000051968 0.000030702 27 1 0.000024182 0.000028037 0.000039865 28 6 0.000076460 -0.000033923 0.000043022 29 1 0.000011417 -0.000021330 -0.000015458 30 1 -0.000062338 -0.000017409 -0.000051675 31 6 0.000043063 -0.000166290 0.000012726 32 1 0.000053680 0.000086331 0.000032580 33 6 0.000025876 0.000116172 -0.000018150 34 6 -0.000065209 -0.000019032 -0.000202452 35 1 0.000029829 0.000084466 0.000013289 36 1 -0.000009929 -0.000000137 0.000003993 37 1 -0.000014693 -0.000049582 0.000201944 38 6 -0.000032714 0.000226545 0.000184880 39 1 -0.000063465 -0.000072133 -0.000029464 40 7 -0.000081104 0.000106541 0.000208552 41 1 0.000017969 0.000121912 0.000038317 42 1 -0.000039180 0.000180168 -0.000210557 43 1 0.000192622 -0.000251975 -0.000034056 44 1 -0.000009619 -0.000146794 -0.000019049 45 1 0.000009839 -0.000002468 -0.000161469 46 6 0.000032389 -0.000085930 -0.000069399 47 1 -0.000014580 -0.000048510 0.000014426 48 1 0.000028202 0.000026334 0.000082187 49 6 -0.000014184 0.000046612 0.000039706 50 6 0.000120077 -0.000059943 0.000054271 51 1 -0.000014994 -0.000006839 -0.000017849 52 1 -0.000029662 0.000073991 0.000017336 53 1 -0.000028682 -0.000009964 -0.000012348 54 6 0.000087869 -0.000021788 -0.000037851 55 1 -0.000062695 0.000025353 -0.000184350 56 6 0.000229520 0.000156233 0.000163075 57 1 -0.000044390 -0.000104402 0.000026224 58 1 -0.000039094 -0.000127560 -0.000119960 59 17 -0.000179199 0.000033931 0.000053865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536110 RMS 0.000120466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 20 Point Number: 231 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12491 NET REACTION COORDINATE UP TO THIS POINT = 31.33852 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.747042 0.128829 0.339743 2 6 0 -2.069212 0.319759 -0.689055 3 6 0 -2.309155 -0.910600 -0.207241 4 6 0 -3.183340 -1.868266 -0.980344 5 6 0 -4.598277 -2.059815 -0.377012 6 6 0 -5.451542 -0.837472 -0.563471 7 1 0 -2.519879 0.568994 -1.651407 8 1 0 -3.287499 -1.530080 -2.016341 9 1 0 -2.705972 -2.854673 -1.018536 10 1 0 -5.061327 -2.913034 -0.890970 11 1 0 -4.508973 -2.336716 0.677624 12 1 0 -5.741040 -0.637705 -1.598014 13 6 0 -6.480241 1.372309 -0.079917 14 1 0 -6.790196 1.343083 -1.126486 15 1 0 -7.357498 1.562049 0.549051 16 1 0 -5.827537 2.242621 0.049350 17 6 0 -5.335223 0.092178 1.782295 18 1 0 -4.574591 0.860826 1.955660 19 1 0 -6.173857 0.339045 2.442740 20 1 0 -4.906502 -0.860472 2.092633 21 6 0 -1.728705 -1.460055 1.066419 22 1 0 -1.051959 -2.293727 0.846742 23 1 0 -1.166315 -0.718557 1.632787 24 1 0 -2.504243 -1.860511 1.729801 25 6 0 -1.210727 1.401670 -0.110119 26 1 0 -1.809544 2.316559 -0.013328 27 1 0 -0.865589 1.152524 0.896282 28 6 0 0.014857 1.707408 -0.996798 29 1 0 0.634191 0.808818 -1.057143 30 1 0 -0.331611 1.910478 -2.018182 31 6 0 1.925591 2.784120 0.236131 32 1 0 2.420376 3.711040 0.527329 33 6 0 0.813853 2.891266 -0.507259 34 6 0 0.278318 4.239252 -0.906821 35 1 0 -0.761216 4.374276 -0.585080 36 1 0 0.866910 5.052128 -0.477124 37 1 0 0.286467 4.354345 -1.997133 38 6 0 2.608436 1.536653 0.708869 39 1 0 2.019118 0.643089 0.482598 40 7 0 -8.053240 -2.035378 0.246374 41 1 0 -8.206807 -2.673022 -0.535041 42 1 0 -7.947902 -2.577794 1.103907 43 1 0 -8.859967 -1.417428 0.337283 44 1 0 -7.158141 -1.450638 0.069863 45 1 0 2.697859 1.579977 1.801652 46 6 0 4.012296 1.379674 0.092374 47 1 0 3.914477 1.336279 -0.996388 48 1 0 4.595785 2.282049 0.318678 49 6 0 4.764930 0.169626 0.586361 50 6 0 5.186162 0.206099 2.028122 51 1 0 4.321686 0.155489 2.699038 52 1 0 5.863338 -0.603491 2.299684 53 1 0 5.697349 1.150106 2.244561 54 6 0 5.022768 -0.841761 -0.259001 55 1 0 4.702180 -0.740955 -1.293850 56 6 0 5.731474 -2.108852 0.054286 57 1 0 5.187493 -2.973756 -0.327211 58 1 0 5.914796 -2.251688 1.116992 59 17 0 7.355764 -2.182154 -0.754885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3609619 0.0661107 0.0592131 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.3180241121 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000028 0.000018 0.000041 Rot= 1.000000 0.000034 0.000005 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018615 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.91662973D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144982 -0.000290220 -0.000313958 2 6 -0.000031144 0.000059485 -0.000042986 3 6 -0.000047655 -0.000060182 -0.000075663 4 6 -0.000066542 0.000053726 0.000003970 5 6 0.000032657 0.000001972 -0.000135104 6 6 -0.000070906 0.000168737 0.000240118 7 1 0.000003344 -0.000025544 0.000021839 8 1 0.000006740 0.000013635 0.000017405 9 1 0.000016504 0.000003959 0.000025616 10 1 0.000047434 0.000042966 0.000003345 11 1 0.000000313 -0.000016519 0.000117993 12 1 -0.000011174 0.000014121 -0.000012948 13 6 0.000098531 0.000192832 0.000074961 14 1 0.000048191 0.000016424 -0.000019173 15 1 -0.000017427 -0.000021202 0.000019410 16 1 -0.000137230 -0.000153848 -0.000062994 17 6 -0.000006139 0.000100133 0.000158715 18 1 -0.000070852 -0.000074066 0.000008747 19 1 0.000086031 -0.000024259 -0.000025455 20 1 -0.000034161 0.000040159 -0.000029292 21 6 0.000008627 -0.000026137 0.000054620 22 1 -0.000007256 0.000001136 0.000004960 23 1 -0.000015819 0.000006462 0.000021668 24 1 0.000032714 0.000012293 -0.000026458 25 6 -0.000038162 -0.000013969 -0.000019989 26 1 -0.000011184 -0.000016643 0.000003975 27 1 0.000007787 0.000017179 0.000000712 28 6 0.000033834 0.000050420 0.000005785 29 1 0.000007778 -0.000000951 -0.000008493 30 1 -0.000023813 -0.000031139 -0.000003326 31 6 -0.000068719 0.000007871 -0.000015178 32 1 0.000031979 0.000032929 0.000020389 33 6 0.000047896 -0.000096937 0.000014711 34 6 -0.000102190 -0.000003695 -0.000057629 35 1 0.000042089 0.000017592 -0.000008050 36 1 0.000012229 0.000021385 0.000000299 37 1 -0.000002792 -0.000007598 0.000064171 38 6 -0.000058528 0.000010057 0.000076241 39 1 -0.000029167 -0.000008376 -0.000001755 40 7 -0.000066857 0.000175387 0.000149707 41 1 0.000013055 0.000027703 0.000013597 42 1 -0.000039203 -0.000014928 -0.000067375 43 1 0.000114498 -0.000150182 -0.000039945 44 1 0.000019626 -0.000025904 -0.000079290 45 1 0.000003880 0.000016867 -0.000060414 46 6 0.000042621 0.000041373 0.000037896 47 1 -0.000016352 -0.000043307 -0.000063583 48 1 0.000048514 0.000026921 0.000046049 49 6 -0.000020001 0.000027889 0.000050917 50 6 0.000045453 -0.000000126 0.000049860 51 1 -0.000001616 0.000007577 -0.000028127 52 1 -0.000002901 0.000048754 -0.000013170 53 1 -0.000032706 -0.000021637 -0.000001448 54 6 0.000028123 -0.000036516 -0.000068715 55 1 -0.000013001 0.000001933 -0.000054973 56 6 0.000065629 -0.000054047 0.000093691 57 1 -0.000027933 -0.000020616 0.000026316 58 1 -0.000042013 -0.000032163 -0.000070238 59 17 0.000022387 0.000010834 -0.000021954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313958 RMS 0.000065844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 20 Point Number: 232 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14016 NET REACTION COORDINATE UP TO THIS POINT = 31.47868 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.750409 0.128030 0.340045 2 6 0 -2.071185 0.322960 -0.691730 3 6 0 -2.310983 -0.907047 -0.208956 4 6 0 -3.184652 -1.865293 -0.981491 5 6 0 -4.598513 -2.058300 -0.377331 6 6 0 -5.453592 -0.837126 -0.563213 7 1 0 -2.521696 0.571394 -1.654263 8 1 0 -3.289622 -1.527103 -2.017354 9 1 0 -2.706124 -2.851212 -1.019825 10 1 0 -5.060481 -2.911924 -0.891332 11 1 0 -4.508336 -2.334916 0.677607 12 1 0 -5.743458 -0.637468 -1.597753 13 6 0 -6.486445 1.370613 -0.078569 14 1 0 -6.795177 1.341780 -1.125481 15 1 0 -7.364500 1.557416 0.550302 16 1 0 -5.835868 2.241784 0.051544 17 6 0 -5.339628 0.092293 1.783403 18 1 0 -4.581780 0.862888 1.957822 19 1 0 -6.179147 0.336085 2.443438 20 1 0 -4.908157 -0.859086 2.093378 21 6 0 -1.730762 -1.455298 1.065508 22 1 0 -1.052075 -2.287653 0.846602 23 1 0 -1.171006 -0.712769 1.633048 24 1 0 -2.506464 -1.857557 1.727408 25 6 0 -1.212861 1.404943 -0.113106 26 1 0 -1.811051 2.320452 -0.018932 27 1 0 -0.869685 1.157378 0.894404 28 6 0 0.014766 1.707692 -0.997862 29 1 0 0.632987 0.808070 -1.056047 30 1 0 -0.329639 1.909721 -2.020211 31 6 0 1.925792 2.782624 0.236161 32 1 0 2.420973 3.709353 0.527889 33 6 0 0.814507 2.890545 -0.507761 34 6 0 0.279978 4.238994 -0.907569 35 1 0 -0.759807 4.374847 -0.587557 36 1 0 0.868444 5.051508 -0.476669 37 1 0 0.290183 4.354398 -1.997650 38 6 0 2.608363 1.534827 0.708946 39 1 0 2.018841 0.641402 0.482721 40 7 0 -8.050041 -2.041539 0.249235 41 1 0 -8.203243 -2.678496 -0.532673 42 1 0 -7.942069 -2.585357 1.105332 43 1 0 -8.858378 -1.426440 0.342332 44 1 0 -7.156599 -1.454644 0.071198 45 1 0 2.697909 1.578310 1.801598 46 6 0 4.012805 1.378087 0.092658 47 1 0 3.915174 1.334394 -0.996158 48 1 0 4.596202 2.280577 0.319353 49 6 0 4.766136 0.168155 0.586444 50 6 0 5.187167 0.204761 2.028228 51 1 0 4.322413 0.154075 2.698685 52 1 0 5.864479 -0.604596 2.299848 53 1 0 5.698007 1.148948 2.244881 54 6 0 5.025131 -0.843083 -0.259073 55 1 0 4.704548 -0.742635 -1.294060 56 6 0 5.734729 -2.109947 0.054499 57 1 0 5.191562 -2.975126 -0.327613 58 1 0 5.916933 -2.252963 1.117131 59 17 0 7.360153 -2.181461 -0.753199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3610191 0.0660597 0.0591755 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.1247593599 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000118 -0.000059 0.000009 Rot= 1.000000 0.000051 0.000013 -0.000042 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018617 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.90023581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131765 0.000335690 0.000289483 2 6 -0.000034942 -0.000026031 0.000061371 3 6 0.000036757 0.000040076 0.000006215 4 6 0.000125366 -0.000027465 -0.000000066 5 6 -0.000077812 -0.000018909 0.000079726 6 6 0.000088340 -0.000117861 -0.000101335 7 1 -0.000004154 -0.000004065 -0.000025370 8 1 -0.000001349 0.000003236 -0.000015230 9 1 -0.000013784 0.000024512 -0.000004485 10 1 -0.000035646 -0.000035432 0.000026373 11 1 -0.000017343 -0.000011681 -0.000075197 12 1 -0.000004408 0.000008240 0.000035632 13 6 0.000065728 -0.000192491 -0.000017752 14 1 -0.000042019 0.000007190 -0.000018782 15 1 0.000029421 -0.000016916 -0.000049798 16 1 0.000030689 0.000091316 0.000032505 17 6 -0.000006801 -0.000173995 -0.000212436 18 1 0.000104477 0.000104403 0.000005665 19 1 -0.000079306 0.000006664 0.000014459 20 1 0.000007453 -0.000046691 0.000025488 21 6 -0.000041275 -0.000061827 -0.000075645 22 1 -0.000002582 0.000038178 0.000014883 23 1 0.000016017 0.000026927 -0.000000776 24 1 -0.000003573 -0.000017948 0.000038922 25 6 0.000000746 0.000003099 0.000041487 26 1 -0.000002277 0.000016162 -0.000012752 27 1 -0.000020630 -0.000005407 -0.000024326 28 6 0.000070518 -0.000093141 -0.000045963 29 1 -0.000049035 0.000032563 0.000011946 30 1 0.000014000 0.000020703 0.000029003 31 6 0.000063562 0.000034388 0.000042861 32 1 -0.000028524 -0.000047649 -0.000015082 33 6 -0.000015512 0.000047424 -0.000023988 34 6 0.000120114 0.000058476 0.000069133 35 1 -0.000044426 -0.000015605 0.000027365 36 1 -0.000024901 -0.000041272 -0.000034781 37 1 -0.000016771 0.000005831 -0.000051565 38 6 0.000088146 0.000084082 -0.000039468 39 1 0.000006220 -0.000023109 -0.000022914 40 7 0.000012570 -0.000014353 -0.000034469 41 1 -0.000029064 -0.000029077 -0.000082085 42 1 0.000031008 -0.000035086 0.000097551 43 1 -0.000003478 0.000031789 -0.000014884 44 1 -0.000020091 0.000051378 0.000023001 45 1 -0.000015341 0.000008921 0.000011779 46 6 -0.000030863 -0.000051868 0.000032855 47 1 -0.000012240 0.000012576 -0.000031431 48 1 -0.000026093 -0.000029352 -0.000000282 49 6 -0.000011922 -0.000056140 -0.000065419 50 6 0.000030626 0.000048521 0.000020679 51 1 -0.000013459 -0.000012162 0.000021045 52 1 0.000014627 0.000013926 0.000016145 53 1 -0.000037548 -0.000039536 -0.000018789 54 6 -0.000008274 0.000007515 0.000026380 55 1 0.000013635 0.000008756 0.000009846 56 6 0.000000777 0.000120622 -0.000102886 57 1 0.000017991 -0.000003476 -0.000010599 58 1 0.000019485 -0.000040037 0.000081878 59 17 -0.000101062 -0.000004582 0.000034879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335690 RMS 0.000061110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 20 Point Number: 233 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13639 NET REACTION COORDINATE UP TO THIS POINT = 31.61507 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.752265 0.126339 0.341736 2 6 0 -2.070622 0.326250 -0.691437 3 6 0 -2.309901 -0.903828 -0.208466 4 6 0 -3.182547 -1.863050 -0.981039 5 6 0 -4.596776 -2.058295 -0.376753 6 6 0 -5.453463 -0.838031 -0.562048 7 1 0 -2.520852 0.573997 -1.654373 8 1 0 -3.288185 -1.524612 -2.016766 9 1 0 -2.702712 -2.848281 -1.019813 10 1 0 -5.057948 -2.912476 -0.890807 11 1 0 -4.506329 -2.335603 0.677688 12 1 0 -5.743141 -0.638330 -1.596536 13 6 0 -6.489456 1.367756 -0.077119 14 1 0 -6.801939 1.337036 -1.122844 15 1 0 -7.365580 1.556174 0.554148 16 1 0 -5.838199 2.239299 0.049618 17 6 0 -5.341193 0.089065 1.784141 18 1 0 -4.591370 0.867492 1.961644 19 1 0 -6.184055 0.321872 2.444894 20 1 0 -4.900399 -0.858999 2.091031 21 6 0 -1.729400 -1.451407 1.065932 22 1 0 -1.048858 -2.282074 0.847240 23 1 0 -1.170723 -0.707740 1.633141 24 1 0 -2.504105 -1.854936 1.728205 25 6 0 -1.212462 1.409060 -0.113590 26 1 0 -1.810581 2.325029 -0.022064 27 1 0 -0.870786 1.163208 0.894764 28 6 0 0.016458 1.710188 -0.997684 29 1 0 0.633727 0.810200 -1.054719 30 1 0 -0.327294 1.912148 -2.020231 31 6 0 1.929008 2.784829 0.234341 32 1 0 2.425112 3.711234 0.525025 33 6 0 0.817067 2.893308 -0.508586 34 6 0 0.283233 4.242017 -0.907930 35 1 0 -0.755295 4.379204 -0.583727 36 1 0 0.874387 5.053914 -0.480092 37 1 0 0.289036 4.356496 -1.998299 38 6 0 2.610239 1.537043 0.707742 39 1 0 2.019725 0.643833 0.482589 40 7 0 -8.048314 -2.049502 0.246169 41 1 0 -8.201951 -2.681118 -0.540193 42 1 0 -7.936177 -2.598889 1.098359 43 1 0 -8.857657 -1.436844 0.346228 44 1 0 -7.156774 -1.459332 0.070670 45 1 0 2.700173 1.581212 1.800272 46 6 0 4.013181 1.376967 0.090777 47 1 0 3.914511 1.332024 -0.997898 48 1 0 4.597766 2.279100 0.315475 49 6 0 4.765124 0.167230 0.586094 50 6 0 5.185546 0.204644 2.028145 51 1 0 4.320388 0.153852 2.698277 52 1 0 5.862826 -0.604519 2.300553 53 1 0 5.696098 1.148924 2.244639 54 6 0 5.023556 -0.844434 -0.258643 55 1 0 4.703385 -0.744545 -1.293828 56 6 0 5.732584 -2.110929 0.055944 57 1 0 5.189229 -2.976517 -0.325172 58 1 0 5.915192 -2.254157 1.118651 59 17 0 7.356393 -2.183646 -0.752561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3606123 0.0660816 0.0591811 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1842.1192535810 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000107 -0.000012 -0.000036 Rot= 1.000000 0.000007 0.000006 -0.000028 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018481 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.90572111D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059226 -0.000198357 -0.000296520 2 6 0.000015252 0.000025935 -0.000050312 3 6 -0.000056955 0.000029729 -0.000022659 4 6 -0.000152515 -0.000007865 0.000031341 5 6 0.000100699 0.000055242 -0.000143230 6 6 0.000041589 -0.000068263 -0.000020338 7 1 -0.000001067 -0.000014862 0.000028371 8 1 -0.000009826 -0.000006588 -0.000009254 9 1 -0.000017444 0.000005135 0.000008724 10 1 0.000041931 0.000042040 -0.000015582 11 1 0.000024281 -0.000016100 0.000105534 12 1 -0.000032288 0.000022403 -0.000023943 13 6 -0.000016487 0.000139504 0.000209260 14 1 0.000032274 0.000003347 -0.000040191 15 1 0.000084098 -0.000050729 -0.000072609 16 1 -0.000085684 -0.000045260 -0.000042651 17 6 -0.000133422 0.000315083 0.000410724 18 1 -0.000122918 -0.000155274 0.000023625 19 1 0.000240137 -0.000014645 -0.000108785 20 1 0.000003221 -0.000010540 -0.000018485 21 6 0.000080414 0.000102838 0.000067545 22 1 0.000023765 -0.000086571 -0.000021437 23 1 -0.000015051 0.000011681 0.000031147 24 1 -0.000022440 -0.000022216 -0.000001521 25 6 -0.000036242 0.000069306 -0.000064578 26 1 0.000035336 -0.000069144 0.000008750 27 1 0.000017230 -0.000013631 0.000020005 28 6 -0.000132880 0.000219079 0.000053311 29 1 0.000068137 -0.000088510 -0.000008508 30 1 0.000008972 -0.000040158 -0.000008264 31 6 -0.000125316 0.000133046 -0.000040447 32 1 0.000026885 0.000029522 0.000007923 33 6 0.000028767 -0.000190234 0.000003607 34 6 -0.000169234 -0.000049185 -0.000062024 35 1 0.000071434 0.000030324 -0.000026499 36 1 0.000031204 0.000058298 0.000021139 37 1 -0.000001946 -0.000012980 0.000053035 38 6 -0.000176627 -0.000280354 0.000038889 39 1 -0.000044126 0.000071009 0.000035534 40 7 0.000083135 -0.000066072 0.000102987 41 1 -0.000011676 0.000054877 0.000062280 42 1 -0.000046864 -0.000039574 -0.000052751 43 1 -0.000037817 0.000010366 -0.000042076 44 1 0.000040433 0.000051987 -0.000097299 45 1 0.000015866 0.000025964 0.000054036 46 6 0.000149066 0.000226712 -0.000021948 47 1 0.000013571 -0.000032181 -0.000030303 48 1 0.000069859 0.000013408 -0.000001712 49 6 -0.000011424 0.000064539 0.000068225 50 6 -0.000057843 -0.000034099 0.000020195 51 1 0.000049784 0.000010340 -0.000030060 52 1 0.000010016 0.000024940 -0.000011627 53 1 -0.000028012 0.000008918 -0.000008978 54 6 -0.000030280 -0.000080975 -0.000032291 55 1 0.000018468 0.000006831 0.000028068 56 6 -0.000118176 -0.000283541 0.000039961 57 1 -0.000047535 0.000046956 -0.000000336 58 1 -0.000020735 0.000084434 0.000003122 59 17 0.000277780 -0.000015886 -0.000110120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410724 RMS 0.000090529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 20 Point Number: 234 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14271 NET REACTION COORDINATE UP TO THIS POINT = 31.75777 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754500 0.125696 0.342874 2 6 0 -2.071964 0.329376 -0.692035 3 6 0 -2.310587 -0.900421 -0.208094 4 6 0 -3.182519 -1.860884 -0.980196 5 6 0 -4.595925 -2.056929 -0.375905 6 6 0 -5.453846 -0.837740 -0.561312 7 1 0 -2.522475 0.576536 -1.654879 8 1 0 -3.288317 -1.523203 -2.016172 9 1 0 -2.701785 -2.845747 -1.018336 10 1 0 -5.056156 -2.911592 -0.889934 11 1 0 -4.504996 -2.333817 0.678820 12 1 0 -5.743358 -0.637636 -1.595886 13 6 0 -6.493646 1.366529 -0.075039 14 1 0 -6.807450 1.335016 -1.120428 15 1 0 -7.368694 1.553856 0.557613 16 1 0 -5.843217 2.238752 0.049757 17 6 0 -5.345649 0.089712 1.786758 18 1 0 -4.599658 0.870619 1.966185 19 1 0 -6.189728 0.318543 2.446175 20 1 0 -4.901174 -0.856725 2.093400 21 6 0 -1.729390 -1.446710 1.066808 22 1 0 -1.046608 -2.275838 0.848469 23 1 0 -1.173719 -0.701960 1.635285 24 1 0 -2.503957 -1.852854 1.727694 25 6 0 -1.214208 1.412595 -0.114739 26 1 0 -1.811880 2.328757 -0.024959 27 1 0 -0.873574 1.168030 0.894385 28 6 0 0.015739 1.711078 -0.997679 29 1 0 0.632262 0.810130 -1.052669 30 1 0 -0.326211 1.911519 -2.021221 31 6 0 1.928903 2.784244 0.234219 32 1 0 2.425825 3.710458 0.524387 33 6 0 0.817271 2.893214 -0.508999 34 6 0 0.284364 4.242231 -0.909211 35 1 0 -0.753589 4.381229 -0.584585 36 1 0 0.876791 5.054108 -0.482515 37 1 0 0.289899 4.355614 -1.999550 38 6 0 2.609938 1.535815 0.707738 39 1 0 2.018403 0.643105 0.484410 40 7 0 -8.045970 -2.055663 0.242845 41 1 0 -8.199222 -2.683979 -0.546002 42 1 0 -7.931195 -2.609214 1.091895 43 1 0 -8.857083 -1.445653 0.347030 44 1 0 -7.156198 -1.462191 0.068123 45 1 0 2.701722 1.581081 1.800283 46 6 0 4.012859 1.375500 0.088978 47 1 0 3.913154 1.329748 -0.999622 48 1 0 4.598104 2.277551 0.312374 49 6 0 4.764947 0.165559 0.584223 50 6 0 5.185383 0.202987 2.026166 51 1 0 4.320520 0.151809 2.696463 52 1 0 5.863184 -0.605863 2.298134 53 1 0 5.695563 1.147573 2.242702 54 6 0 5.023823 -0.846620 -0.260081 55 1 0 4.703866 -0.746969 -1.295227 56 6 0 5.733318 -2.113094 0.054769 57 1 0 5.191539 -2.978517 -0.328424 58 1 0 5.913778 -2.255925 1.117973 59 17 0 7.360591 -2.183409 -0.750016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3606153 0.0660522 0.0591558 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1841.9415490420 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000102 -0.000044 -0.000081 Rot= 1.000000 0.000032 0.000006 -0.000028 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018540 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.88929677D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046737 0.000156003 0.000182929 2 6 -0.000052721 -0.000023135 0.000064012 3 6 0.000028516 -0.000013082 -0.000023703 4 6 0.000140491 0.000043049 0.000008592 5 6 -0.000034935 -0.000052370 0.000036203 6 6 -0.000018722 0.000080854 0.000077028 7 1 -0.000017287 -0.000022523 -0.000033866 8 1 0.000002355 0.000000586 0.000002089 9 1 -0.000011744 0.000028119 0.000000540 10 1 -0.000007023 -0.000004627 0.000019067 11 1 -0.000027180 0.000001133 -0.000021957 12 1 0.000010376 0.000007102 0.000036257 13 6 0.000081026 -0.000112738 -0.000106054 14 1 -0.000018343 0.000025030 0.000001290 15 1 -0.000033640 -0.000010155 -0.000031087 16 1 -0.000002425 0.000017563 0.000031197 17 6 0.000094830 -0.000252353 -0.000289620 18 1 0.000121417 0.000100041 -0.000012428 19 1 -0.000159483 0.000034740 0.000078581 20 1 -0.000015778 -0.000025780 0.000032230 21 6 -0.000100864 -0.000094195 -0.000080464 22 1 -0.000001277 0.000021503 -0.000006233 23 1 0.000046994 0.000075001 0.000028562 24 1 0.000002600 -0.000008844 0.000021356 25 6 -0.000004049 -0.000059830 0.000071159 26 1 -0.000023299 0.000052557 -0.000013813 27 1 -0.000019780 -0.000018675 -0.000032576 28 6 0.000069570 -0.000082875 -0.000106458 29 1 -0.000049040 0.000016571 0.000008637 30 1 0.000009514 0.000010530 0.000056470 31 6 0.000068954 -0.000029780 0.000028917 32 1 -0.000005339 -0.000023116 0.000011098 33 6 -0.000036800 0.000086494 -0.000023364 34 6 0.000114065 0.000042084 0.000074283 35 1 -0.000038231 -0.000000819 0.000007215 36 1 -0.000036097 -0.000053738 -0.000027149 37 1 -0.000014094 -0.000002707 -0.000037103 38 6 0.000119576 0.000207717 0.000058306 39 1 -0.000031685 -0.000058515 -0.000047277 40 7 -0.000056484 0.000154215 0.000067369 41 1 -0.000050810 -0.000015486 -0.000089797 42 1 0.000008518 0.000005695 0.000039289 43 1 0.000122301 -0.000107669 -0.000041340 44 1 0.000006309 -0.000036194 0.000025833 45 1 -0.000019470 0.000011670 -0.000091324 46 6 -0.000095048 -0.000049763 0.000005528 47 1 -0.000017219 -0.000016298 0.000004608 48 1 0.000001418 -0.000005465 0.000042514 49 6 0.000024405 -0.000053080 0.000005098 50 6 0.000053904 0.000057988 0.000034062 51 1 -0.000010514 -0.000007224 0.000006760 52 1 0.000014877 0.000028322 0.000018880 53 1 -0.000044495 -0.000047068 -0.000015214 54 6 0.000006061 -0.000008774 -0.000023870 55 1 -0.000009825 0.000014304 -0.000061557 56 6 0.000153209 0.000136850 0.000068543 57 1 -0.000008424 -0.000059103 -0.000027108 58 1 -0.000004986 -0.000041555 -0.000085433 59 17 -0.000177439 -0.000018185 0.000074293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289620 RMS 0.000066087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 20 Point Number: 235 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12691 NET REACTION COORDINATE UP TO THIS POINT = 31.88469 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.758270 0.124375 0.344216 2 6 0 -2.072580 0.333006 -0.691890 3 6 0 -2.310706 -0.896851 -0.208156 4 6 0 -3.181674 -1.857518 -0.980330 5 6 0 -4.594984 -2.055731 -0.375593 6 6 0 -5.454880 -0.837806 -0.560574 7 1 0 -2.523254 0.579704 -1.654964 8 1 0 -3.288308 -1.519543 -2.016151 9 1 0 -2.699886 -2.841736 -1.019120 10 1 0 -5.054172 -2.911170 -0.889405 11 1 0 -4.503588 -2.332633 0.678903 12 1 0 -5.744268 -0.637409 -1.595044 13 6 0 -6.500120 1.363216 -0.073751 14 1 0 -6.805606 1.335413 -1.121709 15 1 0 -7.381989 1.542798 0.552309 16 1 0 -5.855745 2.238671 0.062067 17 6 0 -5.348342 0.086974 1.787055 18 1 0 -4.596637 0.863243 1.964398 19 1 0 -6.190679 0.322532 2.446990 20 1 0 -4.910219 -0.861805 2.095154 21 6 0 -1.729424 -1.442874 1.066562 22 1 0 -1.044190 -2.269917 0.848016 23 1 0 -1.175655 -0.696780 1.635690 24 1 0 -2.503348 -1.851349 1.726948 25 6 0 -1.214328 1.416074 -0.115239 26 1 0 -1.811394 2.332869 -0.026466 27 1 0 -0.873929 1.171784 0.893872 28 6 0 0.015988 1.713351 -0.998609 29 1 0 0.631257 0.811733 -1.053806 30 1 0 -0.326101 1.914730 -2.021734 31 6 0 1.930673 2.784496 0.232992 32 1 0 2.428237 3.710079 0.523779 33 6 0 0.818761 2.894779 -0.509708 34 6 0 0.287418 4.244391 -0.909565 35 1 0 -0.752083 4.382446 -0.589358 36 1 0 0.877797 5.055425 -0.479165 37 1 0 0.297341 4.359538 -1.999873 38 6 0 2.610739 1.535587 0.705976 39 1 0 2.018915 0.643204 0.481381 40 7 0 -8.044707 -2.061956 0.242393 41 1 0 -8.191203 -2.697781 -0.541945 42 1 0 -7.933507 -2.607208 1.097160 43 1 0 -8.857942 -1.453698 0.335612 44 1 0 -7.155635 -1.467291 0.068321 45 1 0 2.701376 1.580134 1.798430 46 6 0 4.013423 1.373990 0.088112 47 1 0 3.913934 1.327487 -1.000496 48 1 0 4.598821 2.275984 0.311264 49 6 0 4.765629 0.164365 0.584107 50 6 0 5.185776 0.203021 2.026203 51 1 0 4.320702 0.152042 2.696335 52 1 0 5.863789 -0.605490 2.298951 53 1 0 5.695630 1.147775 2.242276 54 6 0 5.024824 -0.847896 -0.259952 55 1 0 4.705137 -0.748804 -1.295258 56 6 0 5.734525 -2.113976 0.055517 57 1 0 5.192991 -2.979819 -0.327387 58 1 0 5.914717 -2.256891 1.118602 59 17 0 7.360813 -2.185060 -0.749004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3604329 0.0660293 0.0591318 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1841.8197482169 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= -0.000014 -0.000020 -0.000033 Rot= 1.000000 0.000020 0.000008 -0.000025 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018577 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.88410500D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132912 -0.000298304 -0.000324219 2 6 -0.000055145 0.000068499 -0.000167903 3 6 0.000002693 0.000011329 0.000051816 4 6 -0.000154838 -0.000066293 -0.000040381 5 6 0.000025255 -0.000013022 -0.000115390 6 6 -0.000061921 0.000100533 0.000058187 7 1 0.000032583 -0.000008467 0.000067292 8 1 -0.000002469 0.000000944 0.000022247 9 1 0.000006968 -0.000038743 -0.000002194 10 1 0.000026776 0.000037031 -0.000009832 11 1 0.000021288 -0.000014768 0.000082318 12 1 0.000008821 -0.000019706 -0.000015871 13 6 -0.000082524 0.000242681 0.000206399 14 1 0.000070105 0.000014075 0.000017831 15 1 0.000141299 -0.000052080 -0.000078598 16 1 -0.000121722 -0.000143499 -0.000089778 17 6 -0.000179648 0.000245811 0.000258814 18 1 0.000007122 -0.000015504 0.000029677 19 1 0.000088974 0.000004131 -0.000026665 20 1 0.000046153 -0.000111304 -0.000020091 21 6 0.000072571 0.000039838 0.000142539 22 1 -0.000020408 -0.000009072 0.000007963 23 1 -0.000054065 -0.000082151 -0.000020131 24 1 0.000056613 0.000026431 -0.000044025 25 6 -0.000009350 0.000080686 -0.000090523 26 1 0.000016897 -0.000024823 0.000026950 27 1 0.000017379 -0.000000903 0.000050975 28 6 -0.000027877 0.000055988 0.000097679 29 1 0.000022771 -0.000030309 -0.000012580 30 1 -0.000019343 -0.000009206 -0.000050244 31 6 -0.000036063 0.000024599 -0.000028165 32 1 0.000020627 0.000038146 0.000000370 33 6 0.000051300 -0.000062679 0.000006528 34 6 -0.000093506 -0.000079506 -0.000135994 35 1 0.000009060 0.000020686 0.000027957 36 1 0.000057157 0.000080263 0.000033118 37 1 -0.000004354 -0.000006372 0.000064807 38 6 -0.000101884 -0.000103624 0.000004793 39 1 -0.000043298 0.000023642 0.000021433 40 7 0.000200931 -0.000082233 -0.000133775 41 1 0.000020570 0.000053005 0.000052135 42 1 -0.000036063 -0.000071139 0.000083275 43 1 -0.000150287 0.000111064 0.000030892 44 1 -0.000014531 0.000008341 -0.000046194 45 1 0.000025335 -0.000006254 0.000051908 46 6 0.000101566 0.000052032 -0.000071112 47 1 0.000007209 0.000013454 0.000013710 48 1 0.000041202 0.000015050 -0.000003496 49 6 -0.000068395 0.000057273 0.000021236 50 6 0.000025182 -0.000100016 0.000006768 51 1 0.000018444 -0.000008272 -0.000017501 52 1 -0.000017420 0.000049787 0.000005186 53 1 -0.000023698 0.000011278 -0.000025885 54 6 0.000001063 -0.000000989 0.000041751 55 1 -0.000018946 0.000035056 -0.000033246 56 6 -0.000068811 -0.000096820 0.000027608 57 1 -0.000060588 0.000015727 0.000013662 58 1 -0.000002419 0.000008198 0.000040858 59 17 0.000152751 0.000010480 -0.000064886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324219 RMS 0.000078467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 20 Point Number: 236 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13152 NET REACTION COORDINATE UP TO THIS POINT = 32.01621 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.757283 0.123044 0.344341 2 6 0 -2.071309 0.332260 -0.693209 3 6 0 -2.309863 -0.897432 -0.208551 4 6 0 -3.182005 -1.858632 -0.980418 5 6 0 -4.594872 -2.056638 -0.375372 6 6 0 -5.454353 -0.838574 -0.560636 7 1 0 -2.522130 0.579519 -1.655737 8 1 0 -3.288934 -1.520189 -2.015994 9 1 0 -2.700216 -2.843020 -1.019706 10 1 0 -5.054042 -2.912101 -0.889059 11 1 0 -4.502816 -2.333059 0.679416 12 1 0 -5.742460 -0.638151 -1.595455 13 6 0 -6.499208 1.362761 -0.071817 14 1 0 -6.793350 1.341098 -1.123232 15 1 0 -7.387678 1.533942 0.546965 16 1 0 -5.859823 2.239490 0.075841 17 6 0 -5.347991 0.086677 1.788316 18 1 0 -4.575615 0.844234 1.958447 19 1 0 -6.182798 0.348568 2.447055 20 1 0 -4.932761 -0.871088 2.102487 21 6 0 -1.728701 -1.443477 1.066560 22 1 0 -1.054047 -2.279500 0.848975 23 1 0 -1.164517 -0.701411 1.629940 24 1 0 -2.504452 -1.839853 1.731989 25 6 0 -1.212605 1.415270 -0.116250 26 1 0 -1.809793 2.331641 -0.024837 27 1 0 -0.870941 1.170115 0.892434 28 6 0 0.016681 1.714222 -0.999988 29 1 0 0.632393 0.812986 -1.057375 30 1 0 -0.326485 1.916569 -2.022825 31 6 0 1.930056 2.784410 0.234322 32 1 0 2.427746 3.709878 0.525602 33 6 0 0.819516 2.895156 -0.510202 34 6 0 0.289431 4.245008 -0.911314 35 1 0 -0.750679 4.383761 -0.593172 36 1 0 0.879289 5.056080 -0.479293 37 1 0 0.302331 4.360387 -2.001282 38 6 0 2.609469 1.534976 0.707118 39 1 0 2.017359 0.642965 0.482238 40 7 0 -8.045686 -2.061090 0.241338 41 1 0 -8.182194 -2.710763 -0.533629 42 1 0 -7.943703 -2.590822 1.107362 43 1 0 -8.861172 -1.451551 0.314766 44 1 0 -7.155756 -1.467716 0.067219 45 1 0 2.700714 1.578568 1.799829 46 6 0 4.012624 1.374741 0.088890 47 1 0 3.913311 1.329198 -0.999662 48 1 0 4.597414 2.277046 0.312452 49 6 0 4.764624 0.165259 0.584551 50 6 0 5.186363 0.203431 2.026024 51 1 0 4.321956 0.153961 2.697074 52 1 0 5.863458 -0.605825 2.298305 53 1 0 5.697764 1.147715 2.241049 54 6 0 5.023011 -0.847372 -0.259230 55 1 0 4.702414 -0.748275 -1.294277 56 6 0 5.732563 -2.113640 0.056228 57 1 0 5.190373 -2.979270 -0.326007 58 1 0 5.913703 -2.256123 1.119489 59 17 0 7.359573 -2.184220 -0.749346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3603628 0.0660431 0.0591441 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1841.7927602389 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000072 -0.000002 0.000024 Rot= 1.000000 0.000035 0.000008 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018116 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93128286D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175288 0.000404851 0.000406889 2 6 0.000086459 -0.000073009 0.000271676 3 6 -0.000073627 -0.000065341 -0.000168076 4 6 0.000231588 0.000167940 0.000108944 5 6 0.000047839 -0.000072417 0.000082572 6 6 0.000096212 -0.000130169 -0.000011223 7 1 -0.000048296 -0.000034515 -0.000102849 8 1 0.000002600 -0.000011237 -0.000028692 9 1 -0.000022438 0.000088106 0.000015031 10 1 0.000003014 -0.000000409 0.000012717 11 1 -0.000034170 0.000005427 -0.000043489 12 1 -0.000042500 0.000058897 0.000023711 13 6 0.000059924 -0.000134375 -0.000243710 14 1 -0.000093773 0.000013992 0.000095285 15 1 0.000049321 0.000039415 -0.000073319 16 1 0.000025240 0.000007182 0.000050952 17 6 0.000330202 -0.000327321 -0.000266666 18 1 -0.000056559 -0.000021648 0.000000566 19 1 -0.000093547 -0.000063661 0.000005241 20 1 -0.000098857 0.000175311 0.000018780 21 6 -0.000136285 -0.000148666 -0.000174542 22 1 -0.000020024 0.000066180 0.000022189 23 1 0.000076971 0.000125559 0.000046307 24 1 -0.000008021 -0.000019322 0.000022624 25 6 -0.000016610 -0.000094206 0.000136417 26 1 -0.000033313 0.000023973 -0.000056330 27 1 -0.000039373 -0.000037148 -0.000058571 28 6 -0.000023595 0.000002939 -0.000207689 29 1 -0.000001137 -0.000039483 0.000035659 30 1 0.000046860 0.000011127 0.000088607 31 6 0.000042181 0.000022052 0.000041807 32 1 -0.000006820 -0.000029361 0.000006901 33 6 -0.000095295 0.000052994 -0.000049798 34 6 0.000075383 0.000114386 0.000215103 35 1 0.000033299 -0.000022726 -0.000024130 36 1 -0.000058365 -0.000105216 -0.000057750 37 1 -0.000046443 -0.000008899 -0.000103717 38 6 0.000110073 0.000140440 0.000091895 39 1 -0.000003500 -0.000035071 -0.000047426 40 7 -0.000336512 0.000290787 0.000089191 41 1 0.000002127 0.000141433 0.000206702 42 1 -0.000065088 0.000041301 -0.000207174 43 1 0.000445698 -0.000415726 -0.000072688 44 1 -0.000032471 -0.000030510 -0.000026933 45 1 -0.000031794 0.000038949 -0.000126947 46 6 -0.000151226 0.000074109 0.000074942 47 1 -0.000020986 -0.000047167 -0.000052152 48 1 0.000016982 -0.000010801 0.000052974 49 6 0.000125233 -0.000127086 0.000013673 50 6 -0.000009447 0.000146003 0.000070801 51 1 0.000009263 -0.000003239 0.000011234 52 1 0.000030535 0.000003136 0.000013155 53 1 -0.000046465 -0.000053772 0.000004398 54 6 -0.000002568 -0.000073970 -0.000054640 55 1 0.000012157 -0.000015556 -0.000036987 56 6 0.000183810 0.000086004 0.000089375 57 1 0.000035564 -0.000055320 -0.000052786 58 1 -0.000030852 0.000008428 -0.000165022 59 17 -0.000223293 -0.000043574 0.000086990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445698 RMS 0.000117487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 20 Point Number: 237 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13989 NET REACTION COORDINATE UP TO THIS POINT = 32.15610 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.755993 0.123657 0.343774 2 6 0 -2.071764 0.331491 -0.692288 3 6 0 -2.309874 -0.898456 -0.208320 4 6 0 -3.181191 -1.859324 -0.980514 5 6 0 -4.594554 -2.057124 -0.376054 6 6 0 -5.453837 -0.838688 -0.560950 7 1 0 -2.522301 0.578277 -1.655252 8 1 0 -3.287570 -1.521248 -2.016302 9 1 0 -2.699621 -2.843734 -1.019237 10 1 0 -5.053939 -2.912186 -0.890161 11 1 0 -4.503260 -2.334100 0.678579 12 1 0 -5.742904 -0.638240 -1.595501 13 6 0 -6.496727 1.363597 -0.073695 14 1 0 -6.803425 1.335493 -1.121202 15 1 0 -7.376850 1.545057 0.553731 16 1 0 -5.850561 2.237652 0.059719 17 6 0 -5.346623 0.086772 1.787242 18 1 0 -4.592888 0.861105 1.963903 19 1 0 -6.188103 0.325038 2.446769 20 1 0 -4.910671 -0.862932 2.095960 21 6 0 -1.728583 -1.444470 1.066620 22 1 0 -1.047272 -2.274766 0.848413 23 1 0 -1.171144 -0.699905 1.633774 24 1 0 -2.503129 -1.848671 1.728721 25 6 0 -1.213853 1.414919 -0.115297 26 1 0 -1.811393 2.331238 -0.025440 27 1 0 -0.873000 1.170277 0.893677 28 6 0 0.016032 1.713445 -0.998709 29 1 0 0.631965 0.812253 -1.054421 30 1 0 -0.326442 1.914756 -2.021832 31 6 0 1.929951 2.785634 0.233238 32 1 0 2.427337 3.711491 0.523575 33 6 0 0.818332 2.895314 -0.509991 34 6 0 0.286598 4.244672 -0.910419 35 1 0 -0.752058 4.383681 -0.587864 36 1 0 0.878295 5.056115 -0.482141 37 1 0 0.294293 4.358672 -2.000692 38 6 0 2.610054 1.536865 0.706742 39 1 0 2.018004 0.644470 0.482850 40 7 0 -8.044597 -2.060546 0.241907 41 1 0 -8.192084 -2.695681 -0.542579 42 1 0 -7.933626 -2.606392 1.096385 43 1 0 -8.857418 -1.451406 0.336150 44 1 0 -7.155206 -1.466522 0.067555 45 1 0 2.701357 1.581796 1.799242 46 6 0 4.012880 1.375350 0.088477 47 1 0 3.913283 1.328944 -1.000125 48 1 0 4.598246 2.277341 0.311629 49 6 0 4.764629 0.165540 0.584474 50 6 0 5.185249 0.203960 2.026442 51 1 0 4.320285 0.153314 2.696729 52 1 0 5.862967 -0.604762 2.299108 53 1 0 5.695476 1.148584 2.242260 54 6 0 5.023232 -0.847092 -0.259343 55 1 0 4.703321 -0.747946 -1.294658 56 6 0 5.732551 -2.113435 0.056234 57 1 0 5.190477 -2.979096 -0.326282 58 1 0 5.913100 -2.256153 1.119355 59 17 0 7.359022 -2.184923 -0.748904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3603122 0.0660590 0.0591537 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1841.8776014498 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCr.chk" B after Tr= 0.000004 0.000031 -0.000011 Rot= 1.000000 0.000009 0.000010 -0.000023 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018727 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.89254134D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053270 0.000071937 0.000064906 2 6 0.000004385 -0.000023962 0.000037219 3 6 0.000010181 0.000043989 -0.000015871 4 6 0.000003147 0.000024957 0.000020921 5 6 0.000025361 0.000025176 0.000017008 6 6 0.000058229 -0.000055488 0.000002557 7 1 -0.000011452 -0.000012375 -0.000007876 8 1 -0.000001834 -0.000005386 0.000000520 9 1 -0.000002863 0.000018373 0.000003255 10 1 0.000004411 -0.000000580 -0.000003622 11 1 -0.000004872 -0.000009421 -0.000003361 12 1 -0.000014671 0.000015354 -0.000003873 13 6 0.000070411 -0.000063655 0.000000493 14 1 -0.000024833 0.000012891 -0.000031799 15 1 -0.000009740 -0.000020728 -0.000014282 16 1 0.000011965 0.000043791 0.000001710 17 6 0.000039894 -0.000020338 -0.000093576 18 1 0.000045009 0.000031506 0.000016710 19 1 -0.000075755 0.000014092 0.000041442 20 1 0.000009741 -0.000062177 0.000008322 21 6 -0.000053693 -0.000013349 -0.000043239 22 1 0.000019379 -0.000008794 -0.000001101 23 1 0.000014969 0.000026624 0.000011563 24 1 -0.000006710 -0.000005704 0.000010677 25 6 0.000002770 -0.000024303 -0.000004491 26 1 -0.000012417 0.000005189 -0.000008764 27 1 -0.000002691 -0.000008050 -0.000001520 28 6 -0.000013418 0.000034249 -0.000016078 29 1 0.000004873 -0.000012635 -0.000000446 30 1 0.000001892 -0.000012556 0.000010305 31 6 -0.000021462 -0.000001877 -0.000022872 32 1 0.000012326 0.000008399 0.000007715 33 6 -0.000007293 -0.000030616 0.000011948 34 6 0.000000336 -0.000000283 0.000039636 35 1 -0.000002264 -0.000000195 0.000004940 36 1 0.000001775 -0.000010649 -0.000003305 37 1 -0.000014262 -0.000005664 -0.000035391 38 6 0.000016526 -0.000003043 0.000022856 39 1 -0.000010303 0.000011323 -0.000002331 40 7 -0.000009690 0.000133956 0.000040337 41 1 -0.000021088 -0.000033870 -0.000059439 42 1 -0.000001158 -0.000047619 0.000043131 43 1 0.000035946 -0.000037214 -0.000022351 44 1 0.000015863 -0.000003646 -0.000005262 45 1 -0.000007642 0.000010818 -0.000026165 46 6 -0.000056325 0.000011033 -0.000021651 47 1 -0.000000862 0.000003266 0.000017202 48 1 0.000044964 0.000010354 0.000012250 49 6 0.000026587 -0.000025491 0.000032664 50 6 -0.000017426 -0.000022573 0.000001631 51 1 0.000019600 -0.000000570 -0.000002801 52 1 0.000002442 0.000031953 -0.000002480 53 1 -0.000025189 0.000000461 -0.000009075 54 6 -0.000006588 0.000004744 -0.000024682 55 1 0.000004343 0.000007012 0.000009857 56 6 0.000008457 -0.000021431 0.000014914 57 1 -0.000020022 -0.000001262 -0.000010063 58 1 -0.000001122 0.000011459 -0.000014381 59 17 -0.000004863 -0.000007400 0.000005459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133956 RMS 0.000027117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 20 Point Number: 238 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13308 NET REACTION COORDINATE UP TO THIS POINT = 32.28918 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 PES minimum detected on this side of the pathway. Step angle = 27.085 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.948913 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01127 -32.28918 2 -0.01127 -32.15610 3 -0.01127 -32.01621 4 -0.01127 -31.88469 5 -0.01127 -31.75777 6 -0.01127 -31.61507 7 -0.01127 -31.47868 8 -0.01127 -31.33852 9 -0.01127 -31.21360 10 -0.01127 -31.06942 11 -0.01127 -30.93713 12 -0.01127 -30.79192 13 -0.01127 -30.66854 14 -0.01127 -30.52334 15 -0.01127 -30.39369 16 -0.01127 -30.25197 17 -0.01126 -30.11825 18 -0.01127 -29.98592 19 -0.01127 -29.84756 20 -0.01127 -29.71312 21 -0.01126 -29.57300 22 -0.01126 -29.43690 23 -0.01126 -29.29810 24 -0.01126 -29.16497 25 -0.01126 -29.02771 26 -0.01126 -28.88558 27 -0.01125 -28.75302 28 -0.01126 -28.62253 29 -0.01126 -28.48042 30 -0.01126 -28.34639 31 -0.01126 -28.20349 32 -0.01126 -28.06685 33 -0.01126 -27.93296 34 -0.01126 -27.78981 35 -0.01125 -27.65578 36 -0.01125 -27.51816 37 -0.01125 -27.37914 38 -0.01125 -27.24622 39 -0.01125 -27.10636 40 -0.01125 -26.96846 41 -0.01125 -26.83363 42 -0.01125 -26.69235 43 -0.01125 -26.55857 44 -0.01124 -26.41942 45 -0.01124 -26.27719 46 -0.01123 -26.14269 47 -0.01123 -26.00901 48 -0.01124 -25.87045 49 -0.01124 -25.72792 50 -0.01124 -25.59479 51 -0.01124 -25.45974 52 -0.01124 -25.31721 53 -0.01124 -25.18226 54 -0.01124 -25.04120 55 -0.01123 -24.90297 56 -0.01123 -24.76994 57 -0.01123 -24.62721 58 -0.01123 -24.49093 59 -0.01122 -24.34910 60 -0.01122 -24.21104 61 -0.01122 -24.07746 62 -0.01122 -23.93802 63 -0.01122 -23.79897 64 -0.01122 -23.66121 65 -0.01121 -23.51919 66 -0.01121 -23.38396 67 -0.01121 -23.24883 68 -0.01120 -23.10884 69 -0.01120 -22.97107 70 -0.01120 -22.84065 71 -0.01120 -22.70589 72 -0.01120 -22.56449 73 -0.01120 -22.42898 74 -0.01120 -22.29291 75 -0.01120 -22.15050 76 -0.01119 -22.01582 77 -0.01119 -21.87983 78 -0.01118 -21.73844 79 -0.01118 -21.60265 80 -0.01118 -21.47013 81 -0.01118 -21.33158 82 -0.01118 -21.19220 83 -0.01117 -21.05727 84 -0.01117 -20.91488 85 -0.01116 -20.77427 86 -0.01115 -20.64231 87 -0.01116 -20.50782 88 -0.01115 -20.36469 89 -0.01115 -20.22703 90 -0.01114 -20.08948 91 -0.01114 -19.94725 92 -0.01113 -19.81081 93 -0.01112 -19.67550 94 -0.01112 -19.53800 95 -0.01112 -19.39949 96 -0.01111 -19.26326 97 -0.01111 -19.11847 98 -0.01109 -18.98701 99 -0.01109 -18.85228 100 -0.01109 -18.71651 101 -0.01108 -18.57371 102 -0.01107 -18.44155 103 -0.01107 -18.31084 104 -0.01107 -18.17699 105 -0.01107 -18.03334 106 -0.01105 -17.90050 107 -0.01105 -17.76696 108 -0.01104 -17.63169 109 -0.01104 -17.48945 110 -0.01102 -17.35387 111 -0.01101 -17.22363 112 -0.01102 -17.09238 113 -0.01101 -16.95725 114 -0.01100 -16.82013 115 -0.01098 -16.68243 116 -0.01098 -16.54753 117 -0.01098 -16.41510 118 -0.01097 -16.28300 119 -0.01097 -16.15013 120 -0.01097 -16.01677 121 -0.01097 -15.88259 122 -0.01097 -15.74624 123 -0.01096 -15.60349 124 -0.01094 -15.47182 125 -0.01094 -15.34029 126 -0.01094 -15.20628 127 -0.01093 -15.07098 128 -0.01091 -14.93341 129 -0.01088 -14.79527 130 -0.01084 -14.65610 131 -0.01081 -14.52324 132 -0.01082 -14.39359 133 -0.01084 -14.26293 134 -0.01084 -14.13312 135 -0.01086 -14.00234 136 -0.01086 -13.87133 137 -0.01087 -13.74113 138 -0.01088 -13.60848 139 -0.01088 -13.47487 140 -0.01087 -13.34068 141 -0.01086 -13.20483 142 -0.01083 -13.06805 143 -0.01078 -12.93158 144 -0.01075 -12.78980 145 -0.01072 -12.66654 146 -0.01073 -12.54229 147 -0.01077 -12.41383 148 -0.01079 -12.28679 149 -0.01080 -12.15849 150 -0.01081 -12.02559 151 -0.01081 -11.89156 152 -0.01079 -11.75844 153 -0.01077 -11.62351 154 -0.01076 -11.48833 155 -0.01075 -11.35186 156 -0.01071 -11.21572 157 -0.01067 -11.08063 158 -0.01067 -10.94556 159 -0.01065 -10.81775 160 -0.01065 -10.68988 161 -0.01065 -10.56252 162 -0.01066 -10.43247 163 -0.01071 -10.30032 164 -0.01072 -10.16600 165 -0.01071 -10.03110 166 -0.01065 -9.90008 167 -0.01056 -9.76877 168 -0.01057 -9.63471 169 -0.01060 -9.49634 170 -0.01056 -9.35981 171 -0.01051 -9.22984 172 -0.01051 -9.10163 173 -0.01051 -8.97140 174 -0.01055 -8.84148 175 -0.01053 -8.71455 176 -0.01054 -8.58443 177 -0.01056 -8.45243 178 -0.01056 -8.32001 179 -0.01054 -8.18857 180 -0.01051 -8.05636 181 -0.01047 -7.92408 182 -0.01045 -7.79009 183 -0.01042 -7.65474 184 -0.01040 -7.51714 185 -0.01033 -7.38268 186 -0.01027 -7.25299 187 -0.01028 -7.12141 188 -0.01025 -6.99250 189 -0.01023 -6.86316 190 -0.01025 -6.73245 191 -0.01024 -6.60151 192 -0.01024 -6.47039 193 -0.01021 -6.34195 194 -0.01015 -6.21326 195 -0.01021 -6.08011 196 -0.01020 -5.94617 197 -0.01014 -5.81661 198 -0.01012 -5.68325 199 -0.01009 -5.55042 200 -0.01009 -5.41293 201 -0.01002 -5.27818 202 -0.00995 -5.14322 203 -0.00991 -5.00587 204 -0.00985 -4.86900 205 -0.00978 -4.73210 206 -0.00969 -4.60039 207 -0.00968 -4.46308 208 -0.00960 -4.32904 209 -0.00953 -4.19642 210 -0.00949 -4.06194 211 -0.00943 -3.92852 212 -0.00937 -3.79452 213 -0.00932 -3.65866 214 -0.00926 -3.52165 215 -0.00914 -3.38867 216 -0.00909 -3.25235 217 -0.00901 -3.11788 218 -0.00891 -2.98227 219 -0.00882 -2.84768 220 -0.00861 -2.71558 221 -0.00864 -2.57722 222 -0.00853 -2.43956 223 -0.00841 -2.30147 224 -0.00830 -2.16034 225 -0.00812 -2.02207 226 -0.00791 -1.88668 227 -0.00781 -1.74639 228 -0.00763 -1.60458 229 -0.00736 -1.46399 230 -0.00709 -1.32042 231 -0.00673 -1.17378 232 -0.00611 -1.03188 233 -0.00543 -0.88156 234 -0.00374 -0.73071 235 -0.00191 -0.57992 236 -0.00057 -0.43451 237 -0.00007 -0.29080 238 0.00001 -0.15142 239 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 238 Total number of gradient calculations: 238 Total number of Hessian calculations: 0 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.755993 0.123657 0.343774 2 6 0 -2.071764 0.331491 -0.692288 3 6 0 -2.309874 -0.898456 -0.208320 4 6 0 -3.181191 -1.859324 -0.980514 5 6 0 -4.594554 -2.057124 -0.376054 6 6 0 -5.453837 -0.838688 -0.560950 7 1 0 -2.522301 0.578277 -1.655252 8 1 0 -3.287570 -1.521248 -2.016302 9 1 0 -2.699621 -2.843734 -1.019237 10 1 0 -5.053939 -2.912186 -0.890161 11 1 0 -4.503260 -2.334100 0.678579 12 1 0 -5.742904 -0.638240 -1.595501 13 6 0 -6.496727 1.363597 -0.073695 14 1 0 -6.803425 1.335493 -1.121202 15 1 0 -7.376850 1.545057 0.553731 16 1 0 -5.850561 2.237652 0.059719 17 6 0 -5.346623 0.086772 1.787242 18 1 0 -4.592888 0.861105 1.963903 19 1 0 -6.188103 0.325038 2.446769 20 1 0 -4.910671 -0.862932 2.095960 21 6 0 -1.728583 -1.444470 1.066620 22 1 0 -1.047272 -2.274766 0.848413 23 1 0 -1.171144 -0.699905 1.633774 24 1 0 -2.503129 -1.848671 1.728721 25 6 0 -1.213853 1.414919 -0.115297 26 1 0 -1.811393 2.331238 -0.025440 27 1 0 -0.873000 1.170277 0.893677 28 6 0 0.016032 1.713445 -0.998709 29 1 0 0.631965 0.812253 -1.054421 30 1 0 -0.326442 1.914756 -2.021832 31 6 0 1.929951 2.785634 0.233238 32 1 0 2.427337 3.711491 0.523575 33 6 0 0.818332 2.895314 -0.509991 34 6 0 0.286598 4.244672 -0.910419 35 1 0 -0.752058 4.383681 -0.587864 36 1 0 0.878295 5.056115 -0.482141 37 1 0 0.294293 4.358672 -2.000692 38 6 0 2.610054 1.536865 0.706742 39 1 0 2.018004 0.644470 0.482850 40 7 0 -8.044597 -2.060546 0.241907 41 1 0 -8.192084 -2.695681 -0.542579 42 1 0 -7.933626 -2.606392 1.096385 43 1 0 -8.857418 -1.451406 0.336150 44 1 0 -7.155206 -1.466522 0.067555 45 1 0 2.701357 1.581796 1.799242 46 6 0 4.012880 1.375350 0.088477 47 1 0 3.913283 1.328944 -1.000125 48 1 0 4.598246 2.277341 0.311629 49 6 0 4.764629 0.165540 0.584474 50 6 0 5.185249 0.203960 2.026442 51 1 0 4.320285 0.153314 2.696729 52 1 0 5.862967 -0.604762 2.299108 53 1 0 5.695476 1.148584 2.242260 54 6 0 5.023232 -0.847092 -0.259343 55 1 0 4.703321 -0.747946 -1.294658 56 6 0 5.732551 -2.113435 0.056234 57 1 0 5.190477 -2.979096 -0.326282 58 1 0 5.913100 -2.256153 1.119355 59 17 0 7.359022 -2.184923 -0.748904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3603122 0.0660590 0.0591537 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.78291 -14.71399 -10.41420 -10.39047 -10.38025 Alpha occ. eigenvalues -- -10.37349 -10.37269 -10.35580 -10.35169 -10.34777 Alpha occ. eigenvalues -- -10.33373 -10.33077 -10.32747 -10.31958 -10.31737 Alpha occ. eigenvalues -- -10.31691 -10.30818 -10.30388 -10.30278 -10.30195 Alpha occ. eigenvalues -- -10.29985 -10.29694 -9.56130 -7.30109 -7.29150 Alpha occ. eigenvalues -- -7.29135 -1.20337 -0.99132 -0.94646 -0.92722 Alpha occ. eigenvalues -- -0.91816 -0.90106 -0.88971 -0.85775 -0.85101 Alpha occ. eigenvalues -- -0.83282 -0.82273 -0.79121 -0.78599 -0.77752 Alpha occ. eigenvalues -- -0.77718 -0.76538 -0.75825 -0.75454 -0.72201 Alpha occ. eigenvalues -- -0.70618 -0.67621 -0.67280 -0.63257 -0.61527 Alpha occ. eigenvalues -- -0.60042 -0.59795 -0.59352 -0.58349 -0.57916 Alpha occ. eigenvalues -- -0.55638 -0.55495 -0.55278 -0.53767 -0.52968 Alpha occ. eigenvalues -- -0.52699 -0.52255 -0.51999 -0.51492 -0.50465 Alpha occ. eigenvalues -- -0.49917 -0.49663 -0.49237 -0.48782 -0.48463 Alpha occ. eigenvalues -- -0.47822 -0.47379 -0.46752 -0.46129 -0.45963 Alpha occ. eigenvalues -- -0.45316 -0.44560 -0.44197 -0.43839 -0.42888 Alpha occ. eigenvalues -- -0.41913 -0.41681 -0.40122 -0.39945 -0.39106 Alpha occ. eigenvalues -- -0.34944 -0.34455 -0.34103 -0.31519 -0.30048 Alpha virt. eigenvalues -- -0.17625 -0.13709 -0.10999 -0.10685 -0.09436 Alpha virt. eigenvalues -- -0.08009 -0.07229 -0.07053 -0.06817 -0.06378 Alpha virt. eigenvalues -- -0.05973 -0.05682 -0.05131 -0.04969 -0.04514 Alpha virt. eigenvalues -- -0.04156 -0.03900 -0.03437 -0.03163 -0.02853 Alpha virt. eigenvalues -- -0.02476 -0.02079 -0.01933 -0.01800 -0.01399 Alpha virt. eigenvalues -- -0.01201 -0.00981 -0.00632 -0.00111 0.00043 Alpha virt. eigenvalues -- 0.00454 0.00595 0.00740 0.01133 0.01341 Alpha virt. eigenvalues -- 0.01731 0.01824 0.02183 0.02505 0.02707 Alpha virt. eigenvalues -- 0.03020 0.03025 0.03521 0.03701 0.03980 Alpha virt. eigenvalues -- 0.04298 0.04529 0.04857 0.05466 0.05686 Alpha virt. eigenvalues -- 0.05999 0.06223 0.06719 0.06821 0.07271 Alpha virt. eigenvalues -- 0.07502 0.07605 0.07969 0.08326 0.08672 Alpha virt. eigenvalues -- 0.08821 0.09130 0.09486 0.09679 0.09972 Alpha virt. eigenvalues -- 0.10161 0.10499 0.10638 0.10972 0.11046 Alpha virt. eigenvalues -- 0.11483 0.11575 0.12167 0.12398 0.12702 Alpha virt. eigenvalues -- 0.12791 0.12985 0.13434 0.13646 0.13785 Alpha virt. eigenvalues -- 0.13905 0.14213 0.14435 0.14573 0.15099 Alpha virt. eigenvalues -- 0.15274 0.15590 0.15678 0.16155 0.16195 Alpha virt. eigenvalues -- 0.16210 0.16498 0.16789 0.17226 0.17456 Alpha virt. eigenvalues -- 0.17603 0.17882 0.18209 0.18551 0.18678 Alpha virt. eigenvalues -- 0.19060 0.19184 0.19494 0.19992 0.20095 Alpha virt. eigenvalues -- 0.20160 0.21180 0.21222 0.21469 0.21860 Alpha virt. eigenvalues -- 0.22326 0.22355 0.22482 0.23132 0.23608 Alpha virt. eigenvalues -- 0.23854 0.24271 0.24617 0.25172 0.25252 Alpha virt. eigenvalues -- 0.25482 0.25965 0.26472 0.26836 0.27226 Alpha virt. eigenvalues -- 0.27774 0.27936 0.28103 0.28845 0.29214 Alpha virt. eigenvalues -- 0.29992 0.30692 0.31428 0.32831 0.33125 Alpha virt. eigenvalues -- 0.33672 0.33740 0.35138 0.35305 0.35936 Alpha virt. eigenvalues -- 0.36625 0.37002 0.37755 0.38246 0.39077 Alpha virt. eigenvalues -- 0.40787 0.44546 0.45501 0.47340 0.53169 Alpha virt. eigenvalues -- 0.54589 0.55772 0.55956 0.57226 0.57751 Alpha virt. eigenvalues -- 0.58676 0.59337 0.59523 0.59853 0.60095 Alpha virt. eigenvalues -- 0.61074 0.61324 0.61777 0.62486 0.62664 Alpha virt. eigenvalues -- 0.62897 0.63220 0.63661 0.64085 0.64683 Alpha virt. eigenvalues -- 0.65375 0.65446 0.65939 0.66387 0.66548 Alpha virt. eigenvalues -- 0.66838 0.67215 0.67885 0.68450 0.69083 Alpha virt. eigenvalues -- 0.69391 0.69754 0.70196 0.70952 0.71121 Alpha virt. eigenvalues -- 0.71266 0.71550 0.72514 0.72861 0.73434 Alpha virt. eigenvalues -- 0.74377 0.74694 0.74900 0.75723 0.76048 Alpha virt. eigenvalues -- 0.76749 0.77817 0.78262 0.79236 0.80007 Alpha virt. eigenvalues -- 0.80681 0.80864 0.81775 0.82460 0.82571 Alpha virt. eigenvalues -- 0.83511 0.84092 0.84807 0.85417 0.86242 Alpha virt. eigenvalues -- 0.87793 0.87896 0.88413 0.88632 0.89523 Alpha virt. eigenvalues -- 0.90198 0.90622 0.91274 0.91385 0.91991 Alpha virt. eigenvalues -- 0.92302 0.92693 0.93109 0.93702 0.95067 Alpha virt. eigenvalues -- 0.95682 0.96054 0.96304 0.97036 0.97747 Alpha virt. eigenvalues -- 0.98137 0.98450 0.99178 0.99774 1.00260 Alpha virt. eigenvalues -- 1.00439 1.01409 1.01882 1.03096 1.03688 Alpha virt. eigenvalues -- 1.04267 1.05111 1.05366 1.06815 1.07745 Alpha virt. eigenvalues -- 1.08478 1.08700 1.09109 1.09449 1.10113 Alpha virt. eigenvalues -- 1.10741 1.11146 1.12031 1.12818 1.13571 Alpha virt. eigenvalues -- 1.14432 1.14896 1.15128 1.15918 1.17124 Alpha virt. eigenvalues -- 1.18294 1.18890 1.19065 1.19477 1.20095 Alpha virt. eigenvalues -- 1.21388 1.22433 1.24183 1.24443 1.26625 Alpha virt. eigenvalues -- 1.27402 1.27715 1.28928 1.29816 1.30692 Alpha virt. eigenvalues -- 1.33460 1.34789 1.35882 1.36088 1.38404 Alpha virt. eigenvalues -- 1.38945 1.39308 1.41165 1.41516 1.43462 Alpha virt. eigenvalues -- 1.44423 1.47668 1.48469 1.48909 1.51695 Alpha virt. eigenvalues -- 1.56791 1.60007 1.60702 1.61234 1.62386 Alpha virt. eigenvalues -- 1.63467 1.64098 1.64566 1.65897 1.66728 Alpha virt. eigenvalues -- 1.68382 1.69192 1.70574 1.72112 1.73034 Alpha virt. eigenvalues -- 1.73764 1.74775 1.75307 1.76211 1.76973 Alpha virt. eigenvalues -- 1.77281 1.77738 1.78926 1.80385 1.80685 Alpha virt. eigenvalues -- 1.81228 1.82061 1.82231 1.82475 1.83072 Alpha virt. eigenvalues -- 1.84380 1.84801 1.85430 1.86833 1.88685 Alpha virt. eigenvalues -- 1.88726 1.90125 1.90773 1.92345 1.93465 Alpha virt. eigenvalues -- 1.94036 1.94673 1.94831 1.96614 1.97771 Alpha virt. eigenvalues -- 1.98462 1.99027 1.99521 1.99918 2.00098 Alpha virt. eigenvalues -- 2.00483 2.00866 2.02240 2.02935 2.03147 Alpha virt. eigenvalues -- 2.03362 2.03475 2.04869 2.05336 2.05827 Alpha virt. eigenvalues -- 2.06341 2.07611 2.08585 2.08865 2.09224 Alpha virt. eigenvalues -- 2.09367 2.09656 2.10758 2.11802 2.11916 Alpha virt. eigenvalues -- 2.13310 2.13543 2.14463 2.15920 2.16871 Alpha virt. eigenvalues -- 2.17498 2.18402 2.18930 2.20187 2.20797 Alpha virt. eigenvalues -- 2.21757 2.23490 2.23689 2.24291 2.25342 Alpha virt. eigenvalues -- 2.26238 2.26928 2.27631 2.27952 2.30537 Alpha virt. eigenvalues -- 2.31453 2.33631 2.33841 2.34519 2.35099 Alpha virt. eigenvalues -- 2.35348 2.36580 2.36604 2.38559 2.39474 Alpha virt. eigenvalues -- 2.40961 2.41589 2.42071 2.42954 2.43513 Alpha virt. eigenvalues -- 2.44082 2.44928 2.45617 2.46433 2.47686 Alpha virt. eigenvalues -- 2.49060 2.49169 2.49665 2.50198 2.50780 Alpha virt. eigenvalues -- 2.51841 2.52036 2.53006 2.54259 2.56484 Alpha virt. eigenvalues -- 2.57593 2.57739 2.58558 2.58814 2.60502 Alpha virt. eigenvalues -- 2.61785 2.63016 2.64018 2.64412 2.65526 Alpha virt. eigenvalues -- 2.65984 2.67952 2.68360 2.68497 2.70263 Alpha virt. eigenvalues -- 2.71022 2.71772 2.72456 2.72814 2.74294 Alpha virt. eigenvalues -- 2.74496 2.75704 2.76279 2.77027 2.77714 Alpha virt. eigenvalues -- 2.78608 2.79324 2.80175 2.80302 2.81609 Alpha virt. eigenvalues -- 2.82018 2.82409 2.82814 2.83204 2.83620 Alpha virt. eigenvalues -- 2.84174 2.86778 2.87169 2.88565 2.89617 Alpha virt. eigenvalues -- 2.94293 2.98835 2.99154 3.00380 3.01565 Alpha virt. eigenvalues -- 3.04444 3.04635 3.05872 3.09182 3.15311 Alpha virt. eigenvalues -- 3.16743 3.17319 3.19218 3.22037 3.22770 Alpha virt. eigenvalues -- 3.23221 3.24279 3.26404 3.26975 3.28627 Alpha virt. eigenvalues -- 3.29414 3.30516 3.34593 3.35969 3.36530 Alpha virt. eigenvalues -- 3.36739 3.37680 3.37841 3.39997 3.40456 Alpha virt. eigenvalues -- 3.41141 3.41892 3.43019 3.43194 3.43947 Alpha virt. eigenvalues -- 3.45031 3.45535 3.46400 3.47247 3.48293 Alpha virt. eigenvalues -- 3.49334 3.51198 3.51972 3.55594 3.57918 Alpha virt. eigenvalues -- 4.06325 4.25187 4.27509 4.30125 4.30907 Alpha virt. eigenvalues -- 4.33311 4.39035 4.41311 4.43593 4.46646 Alpha virt. eigenvalues -- 4.47771 4.48169 4.49583 4.50908 4.52979 Alpha virt. eigenvalues -- 4.60855 4.63492 4.64299 4.66906 4.67901 Alpha virt. eigenvalues -- 4.71449 4.74899 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.358654 2 C 0.130169 3 C 0.436330 4 C -0.382061 5 C -0.367661 6 C -0.472026 7 H 0.127228 8 H 0.170216 9 H 0.178114 10 H 0.156024 11 H 0.153184 12 H 0.181264 13 C -0.605884 14 H 0.179389 15 H 0.179833 16 H 0.210383 17 C -0.602444 18 H 0.217071 19 H 0.181604 20 H 0.164454 21 C -0.716640 22 H 0.190426 23 H 0.169139 24 H 0.144240 25 C -0.722336 26 H 0.163054 27 H 0.148714 28 C -0.519818 29 H 0.162242 30 H 0.161014 31 C -0.147136 32 H 0.138644 33 C 0.556036 34 C -0.693360 35 H 0.154285 36 H 0.173702 37 H 0.179143 38 C -0.342919 39 H 0.143989 40 N -0.704761 41 H 0.412873 42 H 0.411943 43 H 0.413509 44 H 0.360485 45 H 0.165011 46 C -0.643084 47 H 0.165111 48 H 0.174623 49 C 0.579752 50 C -0.693204 51 H 0.174263 52 H 0.165594 53 H 0.182711 54 C -0.092416 55 H 0.154980 56 C -0.507720 57 H 0.215105 58 H 0.194271 59 Cl -0.065306 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358654 2 C 0.257397 3 C 0.436330 4 C -0.033730 5 C -0.058452 6 C -0.290762 13 C -0.036280 17 C -0.039315 21 C -0.212835 25 C -0.410567 28 C -0.196563 31 C -0.008492 33 C 0.556036 34 C -0.186230 38 C -0.033919 40 N 0.894049 46 C -0.303350 49 C 0.579752 50 C -0.170636 54 C 0.062564 56 C -0.098344 59 Cl -0.065306 APT charges: 1 1 C 0.457159 2 C -0.832743 3 C 0.922333 4 C -0.829027 5 C -0.724828 6 C -1.413548 7 H 0.528690 8 H 0.415200 9 H 0.389200 10 H 0.766610 11 H 0.277118 12 H 0.627062 13 C -1.700707 14 H 0.640752 15 H 1.084887 16 H -0.038750 17 C -0.942413 18 H -0.132771 19 H 1.048139 20 H 0.109814 21 C -1.263038 22 H 0.324639 23 H 0.151605 24 H 0.622050 25 C -1.198692 26 H 0.576695 27 H 0.209945 28 C -0.847831 29 H 0.145139 30 H 0.491060 31 C -0.722977 32 H 0.811914 33 C 0.814235 34 C -2.150925 35 H 0.329315 36 H 0.763132 37 H 0.521516 38 C -0.482711 39 H -0.042259 40 N -2.345494 41 H 1.004559 42 H 0.663374 43 H 1.566389 44 H -0.039116 45 H 0.480439 46 C -1.253684 47 H 0.241938 48 H 0.774787 49 C 0.180846 50 C -1.847294 51 H -0.041597 52 H 0.864994 53 H 0.762744 54 C 0.371047 55 H 0.121842 56 C -1.139164 57 H 0.316663 58 H 0.700359 59 Cl -0.088624 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.457159 2 C -0.304052 3 C 0.922333 4 C -0.024627 5 C 0.318901 6 C -0.786487 13 C -0.013818 17 C 0.082770 21 C -0.164744 25 C -0.412052 28 C -0.211632 31 C 0.088937 33 C 0.814235 34 C -0.536961 38 C -0.044530 40 N 0.849712 46 C -0.236959 49 C 0.180846 50 C -0.261152 54 C 0.492889 56 C -0.122142 59 Cl -0.088624 Electronic spatial extent (au): = 17619.9602 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -35.8122 Y= -6.2625 Z= 2.6685 Tot= 36.4535 Quadrupole moment (field-independent basis, Debye-Ang): XX= 97.6009 YY= -120.2754 ZZ= -138.9416 XY= 67.8369 XZ= 1.4750 YZ= -3.4167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 151.4729 YY= -66.4034 ZZ= -85.0695 XY= 67.8369 XZ= 1.4750 YZ= -3.4167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2345.8952 YYY= -67.3015 ZZZ= -7.1612 XYY= -158.9465 XXY= -429.0216 XXZ= 134.5192 XZZ= -15.3100 YZZ= -16.4638 YYZ= 2.8272 XYZ= 3.2847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3501.5462 YYYY= -3111.7240 ZZZZ= -921.5265 XXXY= 4622.4660 XXXZ= -143.0539 YYYX= 445.8140 YYYZ= 4.4738 ZZZX= 26.7800 ZZZY= 8.9847 XXYY= -2546.1843 XXZZ= -3073.7153 YYZZ= -694.8460 XXYZ= -158.4375 YYXZ= 23.4335 ZZXY= 51.2499 N-N= 1.841877601450D+03 E-N=-6.699573860037D+03 KE= 1.289650549561D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 348.508 -10.251 374.619 2.530 19.030 332.602 This type of calculation cannot be archived. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 4 days 10 hours 36 minutes 31.3 seconds. Elapsed time: 0 days 8 hours 58 minutes 43.1 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Sat May 3 00:22:51 2025.