Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:14,7,1,13,3,6,5,4/CRV:3.3,4.3,5.3,7.2/rA:17nC3HC3NN2BCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;s14;/rC:2.7293,1.63,1.0388;2.8706,2.2216,1.9305;3.1919,.3688,.7069;1.997,2.0786,-.0098;2.7221,.0598,-.5728;4.0563,-.5262,1.5733;1.3118,3.3531,-.1195;1.7017,3.9236,-.9644;.2399,3.1988,-.2547;1.4739,3.9212,.7948;4.3912,-.1388,2.6573;4.4058,-1.6037,1.1933;2.0225,1.0849,-.9682;1.3169,1.2279,-2.2717;.2406,1.3635,-2.1309;1.6917,2.0859,-2.8374;1.4809,.3253,-2.8577; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/NCNLP/Me_H/Reactant/Me_H.chk chk=Me_H-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_H NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_H-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0.000000 1.079416 0.000000 1.383757 2.243512 0.000000 1.355376 2.132718 2.205643 0.000000 2.250052 3.310889 1.397839 2.217649 0.000000 2.587625 3.013951 1.516180 3.678559 2.594132 0.000000 2.513982 2.812935 3.622725 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10449 0.88454 0.18709 0.23426 0.21165 0.76521 0.45556 0.52336 0.48278 0.44622 0.27120 0.20769 0.18136 -0.13128 0.03801 0.05365 0.01343 0.01544 0.01333 0.02436 0.01536 0.01001 0.26999 0.48326 0.03050 -0.07057 0.00567 0.00731 0.01225 1.10445 0.88474 0.20166 0.22542 0.20468 0.75057 0.49640 0.52097 0.49395 0.48171 0.33074 0.20416 0.16283 0.05020 -0.03086 -0.03874 -0.06856 0.02203 0.01681 0.01823 0.00960 0.01107 1.09530 0.89605 0.27823 0.25722 0.26346 0.85370 0.63170 0.59375 0.60273 0.62149 0.47399 0.35087 0.35253 -0.19649 -0.05734 -0.02390 -0.08425 0.00821 0.00653 0.01118 0.00683 0.00651 1.09567 0.89558 0.22681 0.28659 0.24886 0.89081 0.52614 0.62835 0.57192 0.80357 0.37012 0.38425 0.32118 -0.07988 -0.03695 -0.01466 -0.05135 0.00906 0.00405 0.00845 0.00708 0.00844 1.13274 0.85406 0.09010 0.18551 0.18422 0.67056 0.19569 0.37160 0.37182 0.45439 0.07812 0.17945 0.17636 0.06260 -0.00261 0.02160 0.00759 0.01291 0.00786 0.01380 0.01127 0.00902 1.10433 0.88496 0.21858 0.18880 0.23163 0.73676 0.52480 0.46966 0.54540 0.48651 0.29454 0.17955 0.34790 0.12227 -0.00093 -0.00487 0.00109 0.01091 0.00428 0.01369 0.01740 0.01424 0.27154 0.47634 0.03856 -0.00589 0.00544 0.00616 0.01011 0.27153 0.47636 0.03872 -0.00580 0.01316 0.00338 0.00518 0.27121 0.47989 0.04393 0.00762 0.00481 0.00644 0.01091 0.26264 0.56005 0.21026 -0.03399 0.00191 0.00303 0.00863 0.26252 0.56153 0.18683 0.03686 0.00194 0.00885 0.00319 1.10451 0.88481 0.20305 0.20915 0.21493 0.76729 0.48728 0.47935 0.50667 0.36264 0.24647 0.12762 0.13611 -0.10382 0.06965 0.09287 0.10536 0.02352 0.02090 0.03725 0.02420 0.01823 1.10420 0.88503 0.21674 0.22445 0.20955 0.73050 0.52053 0.53107 0.51065 0.49522 0.31006 0.36306 0.24988 0.31737 -0.01066 0.01040 0.00219 0.00922 0.00845 0.01098 0.01142 0.00336 0.26889 0.48025 0.04545 0.00371 0.01300 0.00524 0.00471 0.26889 0.48031 0.04569 0.00385 0.00583 0.00995 0.00718 0.26910 0.47094 0.03026 -0.00249 0.00502 0.01077 0.00714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B C H H H H H C C H H H -0.007719 0.261593 -0.052042 0.051692 -0.104107 -0.088656 -0.391498 0.197742 0.197471 0.175199 -0.012536 -0.061721 -0.018017 -0.713682 0.178739 0.178291 0.209250 -0.00000 alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.427224 -0.406545 -0.363683 -0.356873 -0.316042 0.015235 0.035594 0.052137 0.060213 0.066914 1.324476 0.872748 1.581324 1.896369 1.222642 0.879869 0.149749 0.132176 0.128343 0.235830 3.288497324779D+02 -3.2149 5.8476 -0.6546 6.7051 -65.0145 -35.7296 -47.2449 10.6863 -0.6682 -0.2858 -15.6848 13.6000 2.0848 10.6863 -0.6682 -0.2858 -424.9627 -121.6887 -1.2638 -102.1041 -32.5516 -2.4399 -122.8594 -45.8438 4.6335 3.1151 -2358.8609 -779.1999 -545.2380 -204.5562 -167.1381 -188.4691 78.6657 -157.0666 75.0125 -492.2231 -482.0926 -221.4301 40.8689 -37.3553 -58.6058 GINC-IRENE3323 ZOUBRITL 2021-03-15T00:00:00.000 0 Me_HNBO 0 1 Version=ES64L-G16RevC.01 HF=-330.2744125 RMSD=8.363e-10 Dipole=-1.264841,2.3006104,-0.2575314 Quadrupole=-11.6613001,10.1113021,1.549998,7.9450227,-0.4968023,-0.2124525 PG=C01 [X(C5H9B1N2)] 0 2.7293243064 1.6300264956 1.0387571137 0 2.8706001335 2.2216502717 1.9304749081 0 3.1919347494 0.3688126356 0.7069213628 0 1.9970147449 2.0785688015 -0.009850018 0 2.7221207737 0.0598461164 -0.5728315139 0 4.0563252528 -0.5261503411 1.5733344035 0 1.3118116252 3.3531483106 -0.1195240275 0 1.7016855452 3.9236058112 -0.9643569524 0 0.2398613599 3.1987851835 -0.2547381356 0 1.4738761982 3.9211861381 0.7948199568 0 4.3912282818 -0.1387734641 2.6572604126 0 4.4058070767 -1.603699316 1.1932509325 0 2.022474126 1.0849252281 -0.9681974921 0 1.3169410384 1.227919647 -2.2716886226 0 0.2406119331 1.3634552593 -2.1308997643 0 1.6917316617 2.08592464 -2.837417654 0 1.480929803 0.3253395225 -2.8576828397 Gaussian 16 GINC-IRENE3820 ZOUBRITL Me_H ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 98.87790000000001 0 1 AuxInfo=1/0/N:14,7,1,13,3,6,5,4/CRV:3.3,4.3,5.3,7.2/rA:17nC3HC3NN2BCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;s14;/rC:2.7034,1.6117,1.0639;2.8213,2.1813,1.9728;3.1854,.3684,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.637,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.3313,1.2217,-2.3243;.2821,1.372,-2.1778;1.7385,2.0511,-2.864;1.4883,.3219,-2.8815; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H.log nprocshared=64 mem=60GB chk=Me_H.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_H Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.0791 1.3807 1.3621 1.4028 1.5148 1.4497 1.3769 1.2997 1.1989 1.1952 1.0912 1.0929 1.0886 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 13 15 15 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 16 17 17 130.966 121.7029 107.3311 108.281 125.6322 126.0865 127.7969 106.0964 126.1028 105.7165 118.822 121.3542 119.8238 109.6492 111.0155 108.9104 109.3925 109.0131 108.8265 112.5699 123.715 123.715 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 17 15 16 17 179.3334 -0.4639 -0.7133 179.4893 1.3345 -179.3627 -178.624 0.6788 0.4561 -179.7478 0.5205 -179.4509 -179.2414 0.7872 132.0417 -106.9702 12.8336 -47.1293 73.8589 -166.3374 -0.4158 179.5842 178.9023 -1.0977 -0.0253 179.9747 -57.9638 62.0363 -177.9638 122.0362 -117.9637 2.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00099 0.00795 0.01109 0.01427 0.01715 0.02162 0.04146 0.04949 0.05591 0.06865 0.07040 0.07605 0.07699 0.11831 0.13544 0.15878 0.15917 0.16009 0.16096 0.16140 0.16205 0.16428 0.20245 0.23943 0.24700 0.24787 0.25021 0.26254 0.27834 0.30879 0.32786 0.34507 0.34690 0.34979 0.36153 0.36605 0.37118 0.37491 0.38467 0.41442 0.45909 0.49642 0.52251 0.62290 -1.00816048e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.03980 2.61492 2.56129 2.64153 2.86516 2.74244 2.60919 2.46144 2.26540 2.25798 2.06246 2.06248 2.05708 2.81392 2.06722 2.06723 2.05705 2.28354 2.12759 1.87206 1.88456 2.20379 2.19483 2.21959 1.86384 2.19975 1.85926 2.07741 2.11448 2.09130 1.92719 1.92717 1.90131 1.90591 1.90103 1.90085 1.94505 2.12910 2.20904 1.94488 1.94517 1.89677 1.88229 1.89678 1.89687 -3.14146 0.00016 0.00009 -3.14149 -0.00083 3.14144 3.14081 -0.00011 -0.00003 3.14154 0.00063 -3.14061 -3.14094 0.00101 2.08616 -2.08750 -0.00079 -1.05623 1.05330 3.14001 0.00010 3.14132 -3.14083 0.00039 -0.00004 -3.14124 -1.05381 1.04984 3.13975 2.08735 -2.09219 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00009 0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00051 0.00050 0.00051 0.00039 0.00038 0.00040 -0.00001 -0.00001 0.00008 0.00009 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00005 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00004 0.00004 0.00005 0.00001 -0.00002 -0.00005 -0.00007 -0.00000 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00048 0.00048 0.00050 0.00043 0.00043 0.00045 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 2.03980 2.61491 2.56131 2.64154 2.86517 2.74244 2.60916 2.46146 2.26540 2.25797 2.06245 2.06248 2.05708 2.81392 2.06723 2.06724 2.05706 2.28357 2.12756 1.87205 1.88457 2.20379 2.19482 2.21956 1.86385 2.19978 1.85924 2.07740 2.11449 2.09130 1.92717 1.92718 1.90132 1.90591 1.90102 1.90085 1.94506 2.12913 2.20899 1.94489 1.94518 1.89675 1.88228 1.89679 1.89687 -3.14145 0.00018 0.00007 -3.14149 -0.00088 3.14143 3.14078 -0.00010 -0.00002 3.14154 0.00060 -3.14061 -3.14095 0.00102 2.08664 -2.08702 -0.00029 -1.05580 1.05372 3.14046 0.00009 3.14129 -3.14080 0.00040 -0.00004 -3.14122 -1.05382 1.04984 3.13975 2.08732 -2.09221 -0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000891 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.140562e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.0794 1.3838 1.3554 1.3978 1.5162 1.4512 1.3807 1.3025 1.1988 1.1949 1.0914 1.0914 1.0886 1.4891 1.0939 1.0939 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 13 15 15 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 16 17 17 130.8371 121.9018 107.2612 107.9775 126.2678 125.7547 127.173 106.7904 126.0366 106.5276 119.0267 121.1508 119.8225 110.4196 110.4186 108.9373 109.2006 108.9209 108.9105 111.4433 121.9882 126.5685 111.4337 111.45 108.6772 107.8471 108.6775 108.6826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 17 15 16 -179.9922 0.0089 0.0049 -179.9939 -0.0473 179.9913 179.9552 -0.0062 -0.0016 179.9973 0.0359 -179.9436 -179.9627 0.0578 119.5282 -119.605 -0.0451 -60.5174 60.3494 179.9093 0.0055 179.9841 -179.9565 0.0221 -0.0024 -179.9798 -60.3791 60.1511 179.8942 119.5961 -119.8736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:14,7,1,13,3,6,5,4/CRV:3.3,4.3,5.3,7.2/rA:17nC3HC3NN2BCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;s14;/rC:2.7034,1.6117,1.064;2.8213,2.1813,1.9728;3.1854,.3683,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.6371,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.3313,1.2217,-2.3243;.2821,1.372,-2.1778;1.7385,2.0511,-2.864;1.4883,.3219,-2.8815; 0.000000 1.079068 0.000000 1.380730 2.241516 0.000000 1.362102 2.136471 2.209577 0.000000 2.256005 3.316733 1.402849 2.226821 0.000000 2.576435 2.999724 1.514803 3.678534 2.601141 0.000000 2.525307 2.826883 3.626809 1.449668 3.616029 5.044543 0.000000 3.275039 3.672383 4.211776 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B C H H H H H C C H H H -0.007719 0.261593 -0.052042 0.051692 -0.104107 -0.088656 -0.391498 0.197742 0.197471 0.175199 -0.012536 -0.061721 -0.018017 -0.713682 0.178739 0.178291 0.209250 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.427224 -0.406545 -0.363683 -0.356873 -0.316042 0.015235 0.035594 0.052137 0.060213 0.066914 1.324476 0.872748 1.581324 1.896369 1.222642 0.879869 0.149749 0.132176 0.128343 0.235830 3.288497323449D+02 -3.2149 5.8476 -0.6546 6.7051 -65.0145 -35.7296 -47.2449 10.6863 -0.6682 -0.2858 -15.6849 13.6001 2.0848 10.6863 -0.6682 -0.2858 -424.9627 -121.6887 -1.2638 -102.1041 -32.5516 -2.4399 -122.8594 -45.8438 4.6335 3.1151 -2358.8610 -779.1999 -545.2380 -204.5562 -167.1382 -188.4691 78.6657 -157.0666 75.0125 -492.2231 -482.0926 -221.4301 40.8689 -37.3553 -58.6058 0 -330.2744125 6.443E-9 4.059E-6 -11.6613022,10.1113041,1.5499981,7.9450246,-0.4968034,-0.212452 C01 [X(C5H9B1N2)] -1.2648412 2.3006107 -0.2575316 0.000005085 -0.000002959 0.000005914 0.000000118 0.000001241 -0.000001484 -0.000002660 0.000004064 -0.000006489 -0.000003763 -0.000007213 -0.000010292 0.000006708 -0.000008070 0.000000028 0.000003118 -0.000001528 -0.000001423 -0.000000861 0.000001331 0.000003432 -0.000002346 -0.000000351 0.000001369 -0.000000916 -0.000001116 0.000002382 -0.000000377 -0.000000152 0.000001540 0.000003800 0.000000624 -0.000002698 0.000003402 0.000001236 -0.000003065 -0.000004489 0.000015025 0.000006808 0.000000675 -0.000002558 0.000002227 -0.000002751 -0.000000444 0.000001581 -0.000003336 0.000000818 -0.000000040 -0.000001407 0.000000053 0.000000211 98.87790000000001 AuxInfo=1/0/N:14,7,1,13,3,6,5,4/CRV:3.3,4.3,5.3,7.2/rA:17nC3HC3NN2BCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;s14;/rC:2.7293,1.63,1.0388;2.8706,2.2217,1.9305;3.1919,.3688,.7069;1.997,2.0786,-.0099;2.7221,.0598,-.5728;4.0563,-.5262,1.5733;1.3118,3.3531,-.1195;1.7017,3.9236,-.9644;.2399,3.1988,-.2547;1.4739,3.9212,.7948;4.3912,-.1388,2.6573;4.4058,-1.6037,1.1933;2.0225,1.0849,-.9682;1.3169,1.2279,-2.2717;.2406,1.3635,-2.1309;1.6917,2.0859,-2.8374;1.4809,.3253,-2.8577; Gaussian 16 GINC-IRENE3820 ZOUBRITL Me_H ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:14,7,1,13,3,6,5,4/CRV:3.3,4.3,5.3,7.2/rA:17nC3HC3NN2BCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;s14;/rC:2.7293,1.63,1.0388;2.8706,2.2216,1.9305;3.1919,.3688,.7069;1.997,2.0786,-.0098;2.7221,.0598,-.5728;4.0563,-.5262,1.5733;1.3118,3.3531,-.1195;1.7017,3.9236,-.9644;.2399,3.1988,-.2547;1.4739,3.9212,.7948;4.3912,-.1388,2.6573;4.4058,-1.6037,1.1933;2.0225,1.0849,-.9682;1.3169,1.2279,-2.2717;.2406,1.3635,-2.1309;1.6917,2.0859,-2.8374;1.4809,.3253,-2.8577; Me_H Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.0794 1.3838 1.3554 1.3978 1.5162 1.4512 1.3807 1.3025 1.1988 1.1949 1.0914 1.0914 1.0886 1.4891 1.0939 1.0939 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 13 15 15 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 16 17 17 130.8371 121.9018 107.2612 107.9775 126.2678 125.7547 127.173 106.7904 126.0366 106.5276 119.0267 121.1508 119.8225 110.4196 110.4186 108.9373 109.2006 108.9209 108.9105 111.4433 121.9882 126.5685 111.4337 111.45 108.6772 107.8471 108.6775 108.6826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 17 15 16 17 -179.9922 0.0089 0.0049 -179.9939 -0.0473 179.9913 179.9552 -0.0062 -0.0016 179.9973 0.0359 -179.9436 -179.9627 0.0578 119.5282 -119.605 -0.0451 -60.5174 60.3494 179.9093 0.0055 179.9841 -179.9565 0.0221 -0.0024 -179.9798 -60.3791 60.1511 179.8942 119.5961 -119.8736 -0.1305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00008 0.00157 0.00675 0.00750 0.01185 0.01505 0.01769 0.04294 0.04899 0.05479 0.05622 0.05745 0.06065 0.06136 0.08050 0.08579 0.10488 0.12351 0.12699 0.12955 0.13447 0.14871 0.16640 0.17897 0.18774 0.19470 0.23021 0.23489 0.24053 0.25398 0.30189 0.32918 0.33630 0.33980 0.34073 0.34319 0.34975 0.35388 0.35478 0.37493 0.38740 0.41655 0.44299 0.47143 0.59685 Angle between quadratic step and forces= 84.68 degrees. 1 2 0.00016900 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.03980 2.61492 2.56129 2.64153 2.86516 2.74244 2.60919 2.46144 2.26540 2.25798 2.06246 2.06248 2.05708 2.81392 2.06722 2.06723 2.05705 2.28354 2.12759 1.87206 1.88456 2.20379 2.19483 2.21959 1.86384 2.19975 1.85926 2.07741 2.11448 2.09130 1.92719 1.92717 1.90131 1.90591 1.90103 1.90085 1.94505 2.12910 2.20904 1.94488 1.94517 1.89677 1.88229 1.89678 1.89687 -3.14146 0.00016 0.00009 -3.14149 -0.00083 3.14144 3.14081 -0.00011 -0.00003 3.14154 0.00063 -3.14061 -3.14094 0.00101 2.08616 -2.08750 -0.00079 -1.05623 1.05330 3.14001 0.00010 3.14132 -3.14083 0.00039 -0.00004 -3.14124 -1.05381 1.04984 3.13975 2.08735 -2.09219 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00045 0.00044 0.00046 0.00042 0.00041 0.00043 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00014 0.00014 0.00013 0.00014 0.00014 0.00014 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00045 0.00044 0.00046 0.00042 0.00041 0.00043 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00014 0.00014 0.00013 0.00014 0.00014 0.00014 2.03980 2.61492 2.56131 2.64152 2.86518 2.74244 2.60916 2.46146 2.26540 2.25797 2.06245 2.06248 2.05708 2.81392 2.06722 2.06724 2.05705 2.28357 2.12757 1.87205 1.88457 2.20379 2.19482 2.21957 1.86385 2.19977 1.85925 2.07741 2.11448 2.09130 1.92717 1.92718 1.90132 1.90591 1.90102 1.90086 1.94506 2.12912 2.20900 1.94489 1.94518 1.89677 1.88228 1.89678 1.89686 -3.14145 0.00017 0.00009 -3.14148 -0.00086 3.14144 3.14079 -0.00010 -0.00003 3.14153 0.00061 -3.14061 -3.14095 0.00101 2.08661 -2.08706 -0.00032 -1.05581 1.05371 3.14044 0.00009 3.14131 -3.14081 0.00041 -0.00003 -3.14124 -1.05368 1.04998 3.13988 2.08749 -2.09204 -0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000852 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.086095e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.0794 1.3838 1.3554 1.3978 1.5162 1.4512 1.3807 1.3025 1.1988 1.1949 1.0914 1.0914 1.0886 1.4891 1.0939 1.0939 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 13 15 15 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 16 17 17 130.8371 121.9018 107.2612 107.9775 126.2678 125.7547 127.173 106.7904 126.0366 106.5276 119.0267 121.1508 119.8225 110.4196 110.4186 108.9373 109.2006 108.9209 108.9105 111.4433 121.9882 126.5685 111.4337 111.45 108.6772 107.8471 108.6775 108.6826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 17 15 16 -179.9922 0.0089 0.0049 -179.9939 -0.0473 179.9913 179.9552 -0.0062 -0.0016 179.9973 0.0359 -179.9436 -179.9627 0.0578 119.5282 -119.605 -0.0451 -60.5174 60.3494 179.9093 0.0055 179.9841 -179.9565 0.0221 -0.0024 -179.9798 -60.3791 60.1511 179.8942 119.5961 -119.8736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.079416 0.000000 1.383757 2.243512 0.000000 1.355376 2.132718 2.205643 0.000000 2.250052 3.310889 1.397839 2.217649 0.000000 2.587625 3.013951 1.516180 3.678559 2.594132 0.000000 2.513982 2.812935 3.622725 1.451236 3.611135 5.044510 0.000000 3.213878 3.555709 4.201258 2.098205 4.015373 5.637778 1.091406 0.000000 3.214274 3.556787 4.200985 2.098200 4.014441 5.637587 1.091416 1.779285 0.000000 2.623941 2.475676 3.947000 2.077596 4.282351 5.201339 1.088557 1.773868 1.773761 0.000000 2.917213 2.900367 2.345159 4.214540 3.641272 1.198798 5.420965 6.070641 6.070657 5.335063 0.000000 3.645743 4.187321 2.366602 4.561670 2.953173 1.194869 5.988867 6.520632 6.520401 6.267322 2.071121 0.000000 2.196506 3.227036 2.164828 1.380726 1.302539 3.632010 2.523910 2.856751 2.855720 3.384312 4.500264 4.192951 0.000000 3.621542 4.589067 3.622952 2.510382 2.495003 5.036387 3.024638 3.020574 3.018692 4.084334 5.967716 5.437368 1.489065 0.000000 4.038747 4.914072 4.213413 2.845205 3.207002 5.643725 3.025224 3.170162 2.624580 4.077102 6.512356 6.099413 2.145807 1.093927 0.000000 4.038462 4.913344 4.214430 2.844010 3.208589 5.645261 3.022770 2.624029 3.164904 4.075389 6.513682 6.101297 2.146014 1.093933 1.768298 0.000000 4.294525 5.334195 3.954217 3.383830 2.613731 5.195345 4.085797 4.071970 4.070904 5.125518 6.252986 5.355946 2.107225 1.088546 1.773214 1.773276 0.000000 3.8739945 1.7875996 1.2422485 1 -330.274412503 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=898154386. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.13D-14 1.85D-09 XBig12= 4.01D+01 2.78D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.13D-14 1.85D-09 XBig12= 5.22D+00 3.14D-01. 51 vectors produced by pass 2 Test12= 1.13D-14 1.85D-09 XBig12= 1.23D-01 5.35D-02. 51 vectors produced by pass 3 Test12= 1.13D-14 1.85D-09 XBig12= 1.35D-03 6.26D-03. 51 vectors produced by pass 4 Test12= 1.13D-14 1.85D-09 XBig12= 1.23D-05 5.96D-04. 51 vectors produced by pass 5 Test12= 1.13D-14 1.85D-09 XBig12= 8.89D-08 3.81D-05. 48 vectors produced by pass 6 Test12= 1.13D-14 1.85D-09 XBig12= 5.45D-10 2.31D-06. 12 vectors produced by pass 7 Test12= 1.13D-14 1.85D-09 XBig12= 3.07D-12 2.59D-07. 3 vectors produced by pass 8 Test12= 1.13D-14 1.85D-09 XBig12= 1.79D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 369 with 54 vectors. Isotropic polarizability for W= 0.000000 100.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.427224 -0.406545 -0.363683 -0.356873 -0.316042 0.015235 0.035594 0.052137 0.060213 0.066914 1.324476 0.872748 1.581324 1.896369 1.222642 0.879869 0.149749 0.132176 0.128343 0.235830 3.288497320913D+02 PT13400.700S 2021-03-13T20:26:38.000 -10.29316 -10.27990 -6.83347 -1.13597 -0.99510 -0.88841 -0.83407 -0.79200 -0.70701 -0.65249 -0.62576 -0.58276 -0.56686 -0.53372 -0.52067 -0.51682 -0.49759 -0.48330 -0.48214 -0.42722 -0.40654 -0.36368 -0.35687 -0.31604 0.01523 0.03559 0.05214 0.06021 0.06691 0.07556 0.07922 0.07986 0.08707 0.09498 0.10199 0.10641 0.10910 0.11571 0.13123 0.13782 0.14379 0.14957 0.15633 0.15789 0.16713 0.17257 0.17471 0.17825 0.19030 0.19773 0.20055 0.20258 0.20455 0.21665 0.22022 0.22261 0.23129 0.23941 0.24340 0.24784 0.26139 0.26899 0.27307 0.27949 0.28817 0.30104 0.30935 0.31848 0.32227 0.32274 0.33218 0.34261 0.34933 0.36035 0.36491 0.38014 0.38951 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6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10449 0.88454 0.18709 0.23426 0.21165 0.76521 0.45556 0.52336 0.48278 0.44622 0.27120 0.20769 0.18136 -0.13128 0.03801 0.05365 0.01343 0.01544 0.01333 0.02436 0.01536 0.01001 0.26999 0.48326 0.03050 -0.07057 0.00567 0.00731 0.01225 1.10445 0.88474 0.20166 0.22542 0.20468 0.75057 0.49640 0.52097 0.49395 0.48171 0.33074 0.20416 0.16283 0.05020 -0.03086 -0.03874 -0.06856 0.02203 0.01681 0.01823 0.00960 0.01107 1.09530 0.89605 0.27823 0.25722 0.26346 0.85370 0.63170 0.59375 0.60273 0.62149 0.47399 0.35087 0.35253 -0.19649 -0.05734 -0.02390 -0.08425 0.00821 0.00653 0.01118 0.00683 0.00651 1.09567 0.89558 0.22681 0.28659 0.24886 0.89081 0.52614 0.62835 0.57192 0.80357 0.37012 0.38425 0.32118 -0.07988 -0.03695 -0.01466 -0.05135 0.00906 0.00405 0.00845 0.00708 0.00844 1.13274 0.85406 0.09010 0.18551 0.18422 0.67056 0.19569 0.37160 0.37182 0.45439 0.07812 0.17945 0.17636 0.06260 -0.00261 0.02160 0.00759 0.01291 0.00786 0.01380 0.01127 0.00902 1.10433 0.88496 0.21858 0.18880 0.23163 0.73676 0.52480 0.46966 0.54540 0.48651 0.29454 0.17955 0.34790 0.12227 -0.00093 -0.00487 0.00109 0.01091 0.00428 0.01369 0.01740 0.01424 0.27154 0.47634 0.03856 -0.00589 0.00544 0.00616 0.01011 0.27153 0.47636 0.03872 -0.00580 0.01316 0.00338 0.00518 0.27121 0.47989 0.04393 0.00762 0.00481 0.00644 0.01091 0.26264 0.56005 0.21026 -0.03399 0.00191 0.00303 0.00863 0.26252 0.56153 0.18683 0.03686 0.00194 0.00885 0.00319 1.10451 0.88481 0.20305 0.20915 0.21493 0.76729 0.48728 0.47935 0.50667 0.36264 0.24647 0.12762 0.13611 -0.10382 0.06965 0.09287 0.10536 0.02352 0.02090 0.03725 0.02420 0.01823 1.10420 0.88503 0.21674 0.22445 0.20955 0.73050 0.52053 0.53107 0.51065 0.49522 0.31006 0.36306 0.24988 0.31737 -0.01066 0.01040 0.00219 0.00922 0.00845 0.01098 0.01142 0.00336 0.26889 0.48025 0.04545 0.00371 0.01300 0.00524 0.00471 0.26889 0.48031 0.04569 0.00385 0.00583 0.00995 0.00718 0.26910 0.47094 0.03026 -0.00249 0.00502 0.01077 0.00714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B C H H H H H C C H H H -0.007719 0.261593 -0.052042 0.051692 -0.104107 -0.088656 -0.391498 0.197742 0.197471 0.175199 -0.012536 -0.061721 -0.018017 -0.713682 0.178739 0.178291 0.209250 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 13 14 C C N N B C C C 0.253874 -0.052042 0.051692 -0.104107 -0.162913 0.178914 -0.018017 -0.147402 -0.00000 87.708 -26.242 109.294 23.560 -7.080 104.492 81.842 -18.108 100.735 14.289 -1.808 93.452 -32.9063 -9.0336 0.0003 0.0004 0.0008 15.2655 47.4756 135.9452 166.3459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4821 135.9339 166.3331 208.8291 241.3218 286.0119 293.7012 394.3431 464.4875 612.2184 646.0311 653.7023 710.7036 809.9429 843.5748 852.6699 998.9425 1016.4530 1030.1757 1065.0863 1085.9657 1151.5116 1179.6626 1230.1117 1238.1169 1337.1506 1386.8465 1417.5916 1460.9729 1474.1904 1478.8768 1492.6980 1496.7247 1516.1574 1568.4459 1626.1252 2555.5084 2636.0325 3047.7528 3063.3542 3108.7411 3137.5243 3169.4035 3171.6302 3269.3046 1.0925 1.7104 1.3741 2.5761 2.3511 2.5435 2.8336 1.2302 2.5963 4.1714 4.2937 3.0005 5.4182 3.2379 1.4354 1.5035 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