Gaussian 09 GINC-KIMIK2032 CBGUSER 000292559 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,16,14,15,10,13,11,9,12,5,7,6,4,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:32O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s6;s1s3s7;s5;s5;s6;s9;s7;s10;s12s14;s11;s13s16;s12;s4;s2;s3;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14970.inp" -scrdir="/scratch/" chk=000292559.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292559 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 8 4 6 20 4 8 21 5 19 9 10 7 11 8 13 12 22 14 23 16 24 15 18 17 25 15 26 27 17 28 29 30 31 32 1.2208 1.4938 1.4068 1.0226 1.4792 1.408 1.0207 1.5299 1.1333 1.3973 1.4008 1.4143 1.4163 1.4751 1.4051 1.4048 1.0909 1.3975 1.088 1.3897 1.0859 1.4038 1.493 1.3913 1.0952 1.3973 1.0896 1.0885 1.4048 1.0915 1.0869 1.0997 1.0976 1.1011 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|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 6 4 4 8 2 2 2 3 3 5 4 4 9 2 2 7 6 6 8 1 1 3 5 5 12 5 5 14 6 6 16 9 9 15 7 7 17 10 10 15 12 12 14 11 11 17 13 13 16 12 12 12 30 30 31 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 6 20 20 8 21 21 3 5 19 5 19 19 9 10 10 7 11 11 8 13 13 3 7 7 12 22 22 14 23 23 16 24 24 15 18 18 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 30 31 32 31 32 32 120.3367 113.1299 116.6663 124.6482 116.2164 118.3174 111.9491 110.4607 105.8125 110.6879 107.5862 110.1888 120.6323 119.0909 120.2758 120.3379 119.712 119.8328 120.9988 119.5665 119.4229 117.8355 125.8232 116.3342 120.1526 120.0003 119.8454 119.5962 120.6556 119.7478 119.3253 120.3612 120.3077 119.442 119.7308 120.8263 120.4583 118.5804 120.9613 120.4132 119.812 119.7747 120.1201 120.0658 119.8139 121.0626 119.5545 119.3828 119.747 120.2926 119.9598 111.6433 112.9565 110.9708 107.0219 106.9359 106.9846 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|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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 20 20 20 4 4 20 20 8 8 8 21 21 21 4 4 21 21 2 2 3 3 19 19 4 4 10 10 4 4 9 9 2 2 11 11 2 2 7 7 6 6 13 13 6 6 8 8 5 5 22 22 5 5 23 23 6 6 24 24 9 9 18 18 9 9 9 15 15 15 7 7 25 25 10 10 26 26 11 11 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 15 15 15 15 17 17 17 17 3 5 19 3 5 19 7 11 7 11 2 5 19 2 5 19 1 7 1 7 9 10 9 10 9 10 12 22 12 22 14 23 14 23 8 13 8 13 16 24 16 24 1 3 1 3 17 25 17 25 15 18 15 18 15 26 15 26 17 28 17 28 14 27 14 27 30 31 32 30 31 32 16 29 16 29 12 27 12 27 13 29 13 29 -27.5391 96.3018 -144.4558 -172.1684 -48.3275 70.9149 20.0865 -163.8575 163.5244 -20.4196 21.5177 -102.1957 137.3614 -169.0511 67.2355 -53.2074 173.7465 -7.1647 4.5194 -176.3918 -68.0882 111.5529 56.4769 -123.882 175.356 -5.0029 179.7307 -0.7389 0.0939 179.6242 -179.6724 0.5644 -0.03 -179.7932 -3.6768 175.0723 -179.7281 -0.979 -175.1727 3.9487 0.9035 -179.9752 176.0527 -2.9536 -2.6981 178.2956 0.7065 -179.2603 179.4754 -0.4914 -0.1311 179.5145 -179.6621 -0.0166 0.0044 -179.8863 179.7697 -0.121 -0.556 179.5881 -179.6778 0.4663 0.1055 179.9215 -179.536 0.28 52.7062 173.3772 -66.4843 -127.6533 -6.9823 113.1562 -0.3545 179.9401 179.6116 -0.0939 -0.0427 -179.8591 179.8481 0.0316 0.2812 179.9877 -179.8627 -0.1563 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|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|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 3.00e-01 1.00e-07 1.00e-06 185 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8543 LenP2D= 28332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00360 0.00499 0.00910 0.01094 0.01291 0.01406 0.01561 0.01600 0.01701 0.01829 0.02016 0.02042 0.02055 0.02073 0.02083 0.02092 0.02102 0.02111 0.02118 0.02124 0.02130 0.02136 0.02159 0.04221 0.05540 0.06466 0.06755 0.07171 0.07272 0.14084 0.14899 0.15767 0.15979 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16012 0.16021 0.16113 0.16613 0.19175 0.21976 0.21994 0.22660 0.23004 0.23247 0.23567 0.24259 0.24700 0.24973 0.25327 0.26443 0.30123 0.30609 0.31695 0.32972 0.33581 0.33737 0.33983 0.34191 0.34336 0.34630 0.34657 0.34873 0.34955 0.35015 0.35179 0.35245 0.36060 0.39056 0.40724 0.40995 0.41592 0.41742 0.42571 0.43756 0.44072 0.44385 0.44858 0.45249 0.45643 0.46014 0.46136 0.46617 0.48544 0.82993 RFO step: Lambda=-2.87453219D-08. 1 2 3 0.00133637 0.00000105 0.00000000 0.00000089 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.40254 2.79101 2.63697 1.92796 2.78550 2.64141 1.93297 2.91449 2.09835 2.67541 2.67488 2.69991 2.69001 2.80792 2.67199 2.67698 2.07368 2.66981 2.07535 2.66078 2.07292 2.68388 2.87055 2.66114 2.06989 2.66955 2.07060 2.07234 2.68256 2.07142 2.06798 2.08886 2.08521 2.09101 2.15004 2.01034 2.05716 2.21850 2.03787 2.00788 1.89750 1.96269 1.87342 1.97265 1.88518 1.86812 2.11353 2.08290 2.08649 2.08932 2.11501 2.07827 2.09064 2.09601 2.09598 2.10374 2.16612 2.01303 2.11549 2.08579 2.08189 2.09358 2.09300 2.09660 2.09391 2.09108 2.09820 2.06671 2.10437 2.11205 2.10776 2.04879 2.12659 2.09471 2.09614 2.09233 2.10936 2.08329 2.09052 2.11222 2.07934 2.09162 2.07818 2.10483 2.10016 1.94347 1.94723 1.93915 1.88454 1.86691 1.87910 -0.49759 1.70041 -2.53273 3.03443 -1.05076 0.99928 0.31310 -2.86555 3.05452 -0.12414 0.44525 -1.74695 2.47284 -2.91581 1.17518 -0.88822 2.97744 -0.18956 0.05209 -3.11491 -1.26215 1.85439 0.89453 -2.27211 2.96784 -0.19880 3.10835 -0.03877 -0.00814 3.12792 -3.10901 0.03650 0.00793 -3.12974 0.00269 3.10828 -3.10262 0.00297 -3.10765 0.03518 -0.00289 3.13994 3.05015 -0.06502 -0.05544 3.11258 0.00100 -3.13116 3.10648 -0.02568 0.00230 3.13225 -3.13377 -0.00382 -0.00199 -3.13939 3.13568 -0.00173 -0.00113 -3.13950 3.13922 0.00085 0.00377 3.13956 -3.12613 0.00967 0.90729 3.01426 -1.17185 -2.24625 -0.13928 1.95780 -0.00498 -3.14145 3.12675 -0.00972 -0.00394 -3.13971 3.13348 -0.00229 0.00507 3.14155 -3.13976 -0.00328 0.00010 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00001 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 -0.00001 -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 0.00000 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 -0.00001 -0.00001 -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 0.00013 0.00002 0.00012 0.00004 0.00002 -0.00014 0.00000 -0.00002 -0.00005 0.00002 0.00000 0.00001 -0.00005 0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00032 -0.00003 -0.00016 -0.00020 0.00013 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-0.00184 -0.00197 -0.00191 -0.00197 -0.00003 -0.00003 -0.00006 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 2.40269 2.79114 2.63709 1.92799 2.78550 2.64128 1.93296 2.91447 2.09831 2.67543 2.67488 2.69992 2.68996 2.80790 2.67196 2.67695 2.07366 2.66980 2.07534 2.66079 2.07291 2.68389 2.87057 2.66115 2.06989 2.66953 2.07059 2.07233 2.68252 2.07141 2.06798 2.08883 2.08520 2.09101 2.14967 2.01027 2.05699 2.21821 2.03803 2.00796 1.89743 1.96277 1.87333 1.97282 1.88506 1.86813 2.11364 2.08280 2.08647 2.08927 2.11503 2.07829 2.09059 2.09601 2.09602 2.10373 2.16603 2.01312 2.11548 2.08581 2.08188 2.09360 2.09300 2.09658 2.09389 2.09113 2.09816 2.06674 2.10439 2.11200 2.10775 2.04877 2.12663 2.09470 2.09614 2.09234 2.10934 2.08330 2.09053 2.11222 2.07933 2.09163 2.07820 2.10481 2.10016 1.94348 1.94721 1.93911 1.88459 1.86693 1.87909 -0.49922 1.69900 -2.53413 3.03454 -1.05042 0.99963 0.31404 -2.86476 3.05369 -0.12512 0.44677 -1.74561 2.47414 -2.91462 1.17619 -0.88724 2.97692 -0.19018 0.05188 -3.11522 -1.26302 1.85336 0.89377 -2.27304 2.96703 -0.19977 3.10817 -0.03895 -0.00816 3.12791 -3.10885 0.03668 0.00793 -3.12973 0.00275 3.10817 -3.10241 0.00300 -3.10758 0.03525 -0.00297 3.13986 3.04979 -0.06526 -0.05562 3.11251 0.00102 -3.13112 3.10632 -0.02581 0.00231 3.13213 -3.13378 -0.00395 -0.00196 -3.13939 3.13569 -0.00174 -0.00106 -3.13947 3.13929 0.00088 0.00379 3.13956 -3.12598 0.00979 0.90546 3.01249 -1.17369 -2.24821 -0.14119 1.95583 -0.00502 -3.14148 3.12669 -0.00977 -0.00398 -3.13972 3.13346 -0.00228 0.00506 3.14153 -3.13974 -0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000010 0.005724 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.204098e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 8 4 6 20 4 8 21 5 19 9 10 7 11 8 13 12 22 14 23 16 24 15 18 17 25 15 26 27 17 28 29 30 31 32 1.2714 1.4769 1.3954 1.0202 1.474 1.3978 1.0229 1.5423 1.1104 1.4158 1.4155 1.4287 1.4235 1.4859 1.414 1.4166 1.0973 1.4128 1.0982 1.408 1.0969 1.4203 1.519 1.4082 1.0953 1.4127 1.0957 1.0966 1.4195 1.0961 1.0943 1.1054 1.1034 1.1065 -DE/DX = 0.0001|-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|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 6 4 4 8 2 2 2 3 3 5 4 4 9 2 2 7 6 6 8 1 1 3 5 5 12 5 5 14 6 6 16 9 9 15 7 7 17 10 10 15 12 12 14 11 11 17 13 13 16 12 12 12 30 30 31 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 6 20 20 8 21 21 3 5 19 5 19 19 9 10 10 7 11 11 8 13 13 3 7 7 12 22 22 14 23 23 16 24 24 15 18 18 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 30 31 32 31 32 32 123.1882 115.1839 117.8663 127.1108 116.7612 115.043 108.7187 112.4536 107.3392 113.0248 108.0129 107.0354 121.0962 119.3414 119.547 119.7093 121.1811 119.0761 119.7846 120.0926 120.0906 120.5352 124.1096 115.3379 121.2088 119.5069 119.2836 119.9532 119.9201 120.1263 119.972 119.81 120.218 118.4139 120.5713 121.0114 120.7659 117.3871 121.8447 120.0178 120.0998 119.8819 120.8573 119.364 119.7779 121.0213 119.1376 119.8409 119.0712 120.5976 120.3305 111.3527 111.5679 111.1053 107.9762 106.9661 107.6644 -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|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 6 20 20 20 4 4 20 20 8 8 8 21 21 21 4 4 21 21 2 2 3 3 19 19 4 4 10 10 4 4 9 9 2 2 11 11 2 2 7 7 6 6 13 13 6 6 8 8 5 5 22 22 5 5 23 23 6 6 24 24 9 9 18 18 9 9 9 15 15 15 7 7 25 25 10 10 26 26 11 11 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 15 15 15 15 17 17 17 3 5 19 3 5 19 7 11 7 11 2 5 19 2 5 19 1 7 1 7 9 10 9 10 9 10 12 22 12 22 14 23 14 23 8 13 8 13 16 24 16 24 1 3 1 3 17 25 17 25 15 18 15 18 15 26 15 26 17 28 17 28 14 27 14 27 30 31 32 30 31 32 16 29 16 29 12 27 12 27 13 29 13 -28.5098 97.4263 -145.1148 173.8598 -60.2042 57.2548 17.9393 -164.1842 175.0111 -7.1125 25.5112 -100.0926 141.6835 -167.0634 67.3328 -50.8911 170.5945 -10.8611 2.9843 -178.4712 -72.316 106.2489 51.2527 -130.1824 170.045 -11.3901 178.0956 -2.2216 -0.4665 179.2164 -178.1333 2.0914 0.4541 -179.3211 0.1542 178.0915 -177.7671 0.1702 -178.0555 2.0155 -0.1658 179.9052 174.7607 -3.7251 -3.1765 178.3376 0.0571 -179.4023 177.9879 -1.4714 0.1317 179.4647 -179.5518 -0.2188 -0.1138 -179.8739 179.661 -0.0991 -0.0645 -179.8803 179.8642 0.0485 0.2159 179.8837 -179.114 0.5538 51.9841 172.7046 -67.142 -128.7004 -7.98 112.1734 -0.2854 -179.9916 179.1495 -0.5567 -0.2257 -179.8921 179.535 -0.1315 0.2904 179.9974 -179.8952 -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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,14,15,10,13,11,9,12,5,7,6,4,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:32O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s6;s1s3s7;s5;s5;s6;s9;s7;s10;s12s14;s11;s13s16;s12;s4;s2;s3;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102076 0.000000 2.253445 2.463972 0.000000 3.633827 1.493769 1.479194 0.000000 4.427234 2.483914 2.475421 1.529938 0.000000 3.654983 1.406770 2.829228 2.516563 3.378408 0.000000 2.402974 2.447293 2.449669 2.909523 3.800564 1.414327 0.000000 1.220827 2.886116 1.407969 2.557053 3.470440 2.514979 1.475084 0.000000 4.392138 3.128668 3.027401 2.543976 1.397333 3.509405 3.730485 3.558191 0.000000 5.650338 3.490841 3.574124 2.527234 1.400797 4.609000 5.154865 4.753177 2.426613 0.000000 4.847773 2.441285 4.245337 3.797349 4.471998 1.416283 2.449313 3.808058 4.446045 5.605393 0.000000 5.598582 4.415536 4.348373 3.836107 2.428595 4.806586 5.055687 4.885846 1.404812 2.809212 5.568743 0.000000 2.889810 3.723768 3.736425 4.311597 5.100039 2.436319 1.405065 2.487249 4.794786 6.480655 2.812278 5.998858 0.000000 6.624761 4.669336 4.736307 3.814400 2.418464 5.651039 6.174112 5.806225 2.795504 1.397515 6.524022 2.427257 7.408975 0.000000 6.606738 5.046901 5.051645 4.326576 2.796739 5.735901 6.137083 5.864611 2.425422 2.425410 6.511738 1.403753 7.208300 1.397307 0.000000 5.078791 3.703889 5.070686 4.932068 5.597372 2.421829 2.800629 4.275549 5.350391 6.824832 1.389749 6.419445 2.418447 7.684664 7.512424 0.000000 4.278998 4.212973 4.876940 5.148765 5.868009 2.808438 2.427342 3.769362 5.506105 7.209767 2.433014 6.616200 1.391343 8.082710 7.829952 1.404800 0.000000 6.105665 5.453733 5.336356 5.049390 3.792071 5.516149 5.596180 5.552564 2.506581 4.302175 6.094527 1.493025 6.249807 3.800090 2.519448 6.684255 6.759860 0.000000 4.320399 2.106760 2.117904 1.133343 2.195905 3.336702 3.803638 3.350427 3.472686 2.608974 4.529776 4.623678 5.199857 4.004723 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0.83109 0.81784 0.78304 1.02889 0.95822 1.11053 0.23223 0.15461 0.31338 1.15917 0.83112 0.82005 0.73598 1.05049 0.95686 1.10212 0.26242 0.16444 0.30522 1.17440 0.81402 0.72841 0.69520 0.85145 0.77022 0.93342 0.06796 0.09408 0.24776 1.17437 0.81389 0.75718 0.34270 0.90161 0.78299 0.92120 -0.17312 0.20151 -0.28827 1.17439 0.81387 0.76633 0.33946 0.81996 0.95193 0.80487 0.08300 -0.09101 0.02452 1.17421 0.81393 0.74753 0.41687 0.88988 0.88525 0.88752 0.06838 -0.09685 0.06809 1.17446 0.81394 0.79176 0.19096 0.81920 0.91636 0.78843 0.13442 0.11992 0.12818 1.17431 0.81386 0.74785 0.57830 0.93387 0.78295 0.92604 0.18223 0.21292 0.14179 1.17434 0.81404 0.74926 0.56046 0.91858 0.78444 0.93551 0.08067 0.25351 0.22268 1.17428 0.81411 0.74594 0.52233 0.87166 0.90815 0.87371 0.16360 0.14181 0.21108 1.17439 0.81397 0.76060 0.35901 0.91986 0.76035 0.91134 -0.22390 0.18004 -0.12167 1.17438 0.81399 0.75528 0.55537 0.83807 0.94758 0.83230 0.12507 0.11982 0.18226 1.17438 0.81411 0.75638 0.50524 0.93127 0.76382 0.92690 0.10068 0.22194 0.00998 1.17437 0.81403 0.75314 0.54740 0.92731 0.77870 0.92102 0.16620 0.24453 0.12383 1.17441 0.81411 0.75930 0.51086 0.84729 0.93338 0.83026 0.11690 0.10669 0.10835 1.17433 0.81417 0.74925 0.52192 0.87499 0.90498 0.86017 0.20119 -0.03075 0.19470 1.17415 0.81429 0.72378 0.72938 0.93913 0.92926 0.88416 0.25250 0.23019 0.15091 0.50856 0.25319 0.49801 0.21052 0.49051 0.18991 0.51690 0.22232 0.51967 0.23895 0.51918 0.24953 0.51090 0.21842 0.51931 0.25048 0.51947 0.23728 0.51830 0.25280 0.51917 0.24679 0.51043 0.25484 0.51360 0.26137 0.50906 0.25065 3.2557 -3.7709 -1.3340 5.1574 -99.5457 -110.4448 -96.7735 8.2560 -3.6606 -3.2149 2.7089 -8.1901 5.4812 8.2560 -3.6606 -3.2149 3.7802 -39.8125 0.9349 -4.2156 -27.8683 25.2376 7.7648 1.3434 -15.7386 -1.0179 -3915.9823 -1094.2824 -1021.9268 -19.5101 19.3756 132.2429 35.3186 86.5662 68.2733 -895.8427 -797.3822 -337.3017 -8.2381 49.5669 -2.7681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,14,15,10,13,11,9,12,5,7,6,4,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:32O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s6;s1s3s7;s5;s5;s6;s9;s7;s10;s12s14;s11;s13s16;s12;s4;s2;s3;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.127269 0.000000 2.318599 2.398210 0.000000 3.704550 1.476938 1.474024 0.000000 4.515984 2.509972 2.515895 1.542280 0.000000 3.702020 1.395426 2.795059 2.526827 3.440006 0.000000 2.437820 2.442257 2.437067 2.937466 3.860964 1.428729 0.000000 1.271367 2.859457 1.397773 2.571532 3.513084 2.521549 1.485886 0.000000 4.452152 3.221711 3.061700 2.576526 1.415767 3.659398 3.833355 3.604738 0.000000 5.794337 3.488276 3.665056 2.553759 1.415483 4.635859 5.215907 4.830627 2.446319 0.000000 4.890677 2.455688 4.218528 3.815273 4.548438 1.423489 2.458517 3.819526 4.635888 5.627413 0.000000 5.688025 4.508062 4.420366 3.884773 2.467704 4.952385 5.164572 4.958187 1.416599 2.847904 5.757033 0.000000 2.913441 3.732841 3.739408 4.346427 5.161167 2.462995 1.413955 2.512738 4.894324 6.542363 2.829538 6.103383 0.000000 6.789011 4.692267 4.849683 3.856234 2.448790 5.707405 6.257907 5.906524 2.819080 1.412802 6.578909 2.463909 7.491264 0.000000 6.741056 5.100210 5.148641 4.368094 2.826260 5.833022 6.232452 5.954908 2.436916 2.447147 6.629504 1.420250 7.301102 1.412667 0.000000 5.125982 3.733974 5.067640 4.970084 5.683036 2.451827 2.821376 4.306743 5.534544 6.865686 1.408022 6.602977 2.437382 7.753072 7.634506 0.000000 4.319407 4.245717 4.890383 5.198488 5.952374 2.850786 2.453451 3.810078 5.656266 7.273020 2.461256 6.766635 1.408217 8.168494 7.945475 1.419547 0.000000 6.181088 5.595785 5.417680 5.124930 3.858332 5.725665 5.742874 5.638826 2.550124 4.366861 6.372715 1.519032 6.393693 3.859108 2.558827 6.956233 6.973269 0.000000 4.388882 2.095677 2.101906 1.110401 2.148265 3.336414 3.830005 3.359208 3.447620 2.577006 4.536382 4.613206 5.239137 3.986632 4.807936 5.764589 6.070204 5.974072 0.000000 5.146306 1.020233 3.323920 2.122404 2.797647 2.078209 3.352856 3.877528 3.599305 3.440437 2.631566 4.701793 4.536856 4.569024 5.091044 4.030022 4.817710 5.853174 2.437990 0.000000 2.482965 3.329023 1.022882 2.139353 2.879285 3.817857 3.351843 2.051947 3.444678 3.807745 5.241290 4.658742 4.551294 4.924277 5.271419 6.062011 5.790278 5.663039 2.433445 4.180404 0.000000 3.720535 3.186089 2.850853 2.777309 2.176907 3.198972 3.076027 2.955753 1.097343 3.438797 4.164624 2.175230 3.966419 3.916390 3.432201 4.847459 4.774679 2.748420 3.820484 3.766639 3.359604 0.000000 6.192434 3.657101 3.923401 2.747511 2.181848 4.967401 5.634603 5.212515 3.442497 1.098228 5.955893 3.946113 7.020254 2.181654 3.443101 7.271789 7.745882 5.465036 2.307483 3.498463 4.002709 4.346504 0.000000 5.851409 2.702405 4.860584 4.150663 4.768642 2.186806 3.454608 4.704680 4.988708 5.632225 1.096944 5.992200 3.926470 6.533099 6.685180 2.177269 3.453950 6.697398 4.719837 2.442695 5.869611 4.723311 5.873258 0.000000 2.566341 4.590453 4.060135 4.954217 5.736773 3.437622 2.150325 2.681282 5.381580 7.141067 3.924206 6.549282 1.095340 8.060221 7.803267 3.445889 2.193290 6.717465 5.830882 5.472709 4.690416 4.385151 7.645037 5.021133 0.000000 7.784386 5.556863 5.772862 4.731763 3.442638 6.660997 7.279751 6.906849 3.914770 2.179286 7.490332 3.453350 8.540791 1.095712 2.176824 8.713317 9.195806 4.734281 4.666598 5.319994 5.775721 5.012069 2.513521 7.345912 9.125501 0.000000 7.712224 6.161780 6.216432 5.464671 3.922890 6.852028 7.242323 6.981850 3.431498 3.439262 7.569502 2.178801 8.245186 2.176465 1.096635 8.526420 8.843802 2.762407 5.881291 6.102687 6.297258 4.339178 4.346854 7.584661 8.722381 2.503199 0.000000 6.203181 4.616625 6.134585 5.934313 6.581544 3.440399 3.917515 5.402833 6.410399 7.689756 2.164959 7.378362 3.431886 8.514343 8.372047 1.096146 2.182931 7.658189 6.686189 4.737749 7.137401 5.764667 8.082934 2.493845 4.359515 9.437403 9.209455 0.000000 4.992508 5.340000 5.869200 6.267461 6.987434 3.945097 3.446798 4.690406 6.593445 8.323725 3.450468 7.634719 2.179319 9.174198 8.867930 2.186689 1.094327 7.684587 7.145066 5.896389 6.720439 5.653557 8.825373 4.354416 2.543198 10.213816 9.723714 2.517613 0.000000 6.149202 5.457288 5.559286 5.268241 4.183596 5.359857 5.403208 5.565366 2.825070 4.883075 5.804506 2.179923 5.877019 4.544859 3.338902 6.241285 6.281355 1.105376 6.218594 5.699771 5.971856 2.716405 5.962508 6.139880 6.253194 5.463606 3.606607 6.857247 6.921646 0.000000 7.266316 6.500989 6.422604 6.024402 4.646252 6.708086 6.813552 6.720750 3.467065 4.884941 7.280639 2.181141 7.462498 4.076892 2.667787 7.883810 7.975213 1.103444 6.792695 6.648243 6.624079 3.815101 5.963759 7.504656 7.801443 4.760326 2.412574 8.516566 8.665394 1.786704 0.000000 5.825314 6.003002 5.389572 5.388046 4.243992 6.046981 5.802722 5.504419 2.921294 4.868407 6.816491 2.177684 6.371790 4.466093 3.242531 7.295987 7.099114 1.106513 6.254159 6.418126 5.499757 2.896798 5.943991 7.286174 6.515662 5.350572 3.453375 8.069120 7.750218 1.777653 1.784082 0.000000 0.7064501 0.2658276 0.2575602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8507 LenP2D= 28118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.80D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.406430036907 -763.358149598707 0.048280438200 -763.596090872731 -0.237941274024 -763.629765923614 -0.033675050882 -763.728157323388 -0.098391399774 -763.733223926940 -0.005066603552 -763.734051758264 -0.000827831324 -763.734160668054 -0.000108909790 -763.734166813159 -0.000006145104 -763.734027681285 0.000139131874 -763.734027198159 0.000000483126 -763.734028070770 -0.000000872611 -763.734028175864 -0.000000105094 -763.734028236685 -0.000000060821 -763.734028238839 -0.000000002154 -763.734028239017 -0.000000000178 -763.734028239077 -0.000000000059 -763.734028239049 0.000000000027 -763.734028239 18 7.605508281764e+02 -4.254659282505e+03 1.491782020961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28087944e+00 -1.48359206e+00 -5.24849639e-01 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024946212 0.057824981 0.036949890 -0.001578053 0.012606458 0.010191693 -0.008834444 -0.024807151 -0.005468906 0.001488937 0.001055791 -0.014142687 -0.007662554 0.004499819 -0.014669460 0.008277036 -0.005917732 -0.014569633 -0.000344075 0.001570430 0.000171335 0.029522098 -0.033803359 -0.035552821 -0.000617150 0.000024997 0.004479024 0.001783603 0.000103947 -0.004512407 0.004102133 0.002174414 -0.003398474 -0.002107788 -0.001756823 0.004876911 -0.000400758 0.009794746 0.004503072 0.010514455 -0.001231886 -0.007131390 0.004805250 -0.001099107 0.000488195 -0.006530211 -0.009830922 0.004408799 -0.008989366 -0.001495894 0.007094057 0.000482237 -0.001524656 0.013084766 0.002786780 -0.002795941 0.013538841 -0.001042511 0.000513334 -0.001692742 -0.002450833 0.001850900 0.002153871 -0.002656642 0.000332135 0.002586947 -0.001610294 0.001404612 -0.006124874 0.002380135 -0.005156298 -0.004186423 0.001424352 0.000929317 -0.000848235 0.003770140 -0.000383579 -0.002351602 0.003988960 -0.001315575 0.002943430 -0.001147944 -0.002996915 0.000272922 -0.004022402 -0.000284670 0.003454785 -0.003389767 -0.001956996 0.001300816 0.004210496 -0.001132422 -0.000338221 -0.001205610 0.002804043 0.002488522 0.057824981 0.011065692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.744288359713 -763.744307833206 -0.000019473494 -763.744307476444 0.000000356762 -763.744307932693 -0.000000456249 -763.744307956471 -0.000000023777 -763.744307965774 -0.000000009303 -763.744307966018 -0.000000000244 -763.744307966070 -0.000000000052 -763.744307966040 0.000000000030 -763.744307966 9 7.598826128213e+02 -4.227342859421e+03 1.478524140740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85920 0.97144 0.86099 1.18652 1.09545 1.09425 0.42175 0.28059 0.37518 1.15907 0.83119 0.81189 0.75862 1.03299 0.99054 1.10051 0.23125 0.19198 0.29562 1.15915 0.83114 0.82014 0.73484 1.04955 0.96392 1.10068 0.25288 0.16646 0.29846 1.17439 0.81401 0.72997 0.69249 0.85296 0.77005 0.94159 0.04838 0.09635 0.23234 1.17441 0.81393 0.75659 0.36283 0.88890 0.78192 0.91452 -0.16247 0.19840 -0.28109 1.17439 0.81391 0.76579 0.33324 0.81798 0.94414 0.80949 0.06798 -0.09880 0.04194 1.17424 0.81396 0.74657 0.43550 0.88462 0.87632 0.88355 0.07798 -0.09628 0.06190 1.17452 0.81398 0.78918 0.22471 0.81058 0.90337 0.78006 0.14432 0.11469 0.13431 1.17435 0.81389 0.74755 0.59888 0.92391 0.77681 0.92129 0.17247 0.21712 0.13810 1.17437 0.81407 0.74891 0.57377 0.90771 0.78106 0.92950 0.07636 0.25572 0.20819 1.17431 0.81414 0.74458 0.53238 0.87017 0.89560 0.87097 0.16195 0.13458 0.21300 1.17444 0.81400 0.75923 0.38810 0.90664 0.75747 0.90311 -0.20331 0.17771 -0.12171 1.17441 0.81401 0.75571 0.56432 0.83188 0.93856 0.83364 0.12418 0.11656 0.18325 1.17441 0.81414 0.75584 0.51726 0.91933 0.76414 0.92132 0.09987 0.22579 0.01683 1.17441 0.81406 0.75329 0.55969 0.91717 0.77403 0.91487 0.16456 0.24673 0.10866 1.17445 0.81413 0.75918 0.52208 0.84039 0.92398 0.82810 0.12266 0.11025 0.10115 1.17436 0.81420 0.74873 0.53394 0.86906 0.89398 0.85793 0.20096 -0.01355 0.18914 1.17419 0.81431 0.72291 0.73624 0.93517 0.92735 0.87094 0.24742 0.23194 0.15038 0.51717 0.24047 0.49769 0.20763 0.49048 0.18837 0.51395 0.23316 0.51543 0.25477 0.51474 0.26469 0.51021 0.21866 0.51598 0.25622 0.51601 0.24802 0.51601 0.25899 0.51550 0.25455 0.50793 0.25743 0.51107 0.26666 0.50677 0.25372 Mulliken charges: 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277879 -0.403681 -0.377230 -0.352530 0.552064 0.329951 0.141628 0.110277 -0.484377 -0.469650 -0.411686 0.444313 -0.336511 -0.208933 -0.427471 -0.196359 -0.268770 -0.810861 0.242360 0.294675 0.321146 0.252890 0.229806 0.220565 0.271131 0.227796 0.235971 0.224996 0.229953 0.234640 0.222270 0.239508 0.00000 1.37048917e+00 -1.52972533e+00 -7.57796456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4834 -3.8882 -1.9261 5.5644 -100.2013 -111.7284 -95.1214 8.8029 -2.5955 -2.7436 2.1491 -9.3780 7.2290 8.8029 -2.5955 -2.7436 9.8167 -38.2199 -4.8583 -2.6859 -34.1467 25.3882 8.9351 -1.2247 -19.0538 0.4034 -4085.7817 -1108.8383 -1032.5949 -26.7811 0.1425 140.0921 7.3007 70.2166 51.6295 -924.9264 -824.8576 -343.2262 -11.2378 50.0228 -2.3784 0 -763.744308 4.095E-9 2.39E-5 1.5977735,-6.9723227,5.3745492,6.5447121,-1.9296592,-2.0397888 C01 [X(C15H14N2O1)] 1.3704892 -1.5297253 -0.7577965 @ -0.000023256 0.000087058 0.000057394 -0.000012031 -0.000013777 -0.000027290 -0.000004682 0.000049512 0.000032756 0.000008632 0.000012030 0.000018540 0.000010286 -0.000000110 0.000002237 -0.000016956 -0.000005728 0.000017629 -0.000002681 0.000035939 0.000029265 0.000040206 -0.000146711 -0.000091831 0.000002082 -0.000009787 0.000014046 -0.000013923 -0.000001170 -0.000007408 0.000014875 0.000001029 -0.000020395 -0.000019099 0.000001266 -0.000015581 -0.000001365 -0.000005595 0.000001823 0.000000424 0.000003312 0.000009344 0.000012530 0.000005118 -0.000007420 -0.000002873 0.000010829 0.000009971 0.000006319 -0.000011616 -0.000008973 0.000004625 -0.000010164 -0.000004279 -0.000009127 0.000008919 0.000002006 0.000006909 -0.000002440 0.000005119 -0.000009543 -0.000004716 -0.000000672 0.000005741 -0.000000260 -0.000005035 0.000001632 0.000006877 0.000003948 -0.000008122 0.000003140 0.000002572 0.000002711 -0.000003508 0.000003427 -0.000002261 0.000003767 -0.000004251 -0.000003814 -0.000000493 -0.000005648 0.000001198 -0.000000895 -0.000002944 0.000003729 -0.000002616 0.000001497 0.000001474 0.000003001 -0.000003644 -0.000003107 -0.000008504 -0.000004566 0.000009465 -0.000003705 -0.000001638 224.17329999999987 AuxInfo=1/0/N:18,17,16,14,15,10,13,11,9,12,5,7,6,4,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:32O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s6;s1s3s7;s5;s5;s6;s9;s7;s10;s12s14;s11;s13s16;s12;s4;s2;s3;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292559 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,16,14,15,10,13,11,9,12,5,7,6,4,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:32O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s6;s1s3s7;s5;s5;s6;s9;s7;s10;s12s14;s11;s13s16;s12;s4;s2;s3;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15617.inp" -scrdir="/scratch/" chk=000292559-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292559 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000048 0.144277 0.030632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.042314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.1917913257 208 488 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,14,15,10,13,11,9,12,5,7,6,4,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:32O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s6;s1s3s7;s5;s5;s6;s9;s7;s10;s12s14;s11;s13s16;s12;s4;s2;s3;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.127270 0.000000 2.318598 2.398211 0.000000 3.704550 1.476938 1.474024 0.000000 4.515983 2.509973 2.515895 1.542280 0.000000 3.702019 1.395426 2.795059 2.526827 3.440006 0.000000 2.437820 2.442258 2.437067 2.937466 3.860964 1.428729 0.000000 1.271367 2.859457 1.397773 2.571532 3.513085 2.521549 1.485885 0.000000 4.452152 3.221712 3.061700 2.576526 1.415767 3.659398 3.833355 3.604739 0.000000 5.794337 3.488276 3.665056 2.553759 1.415483 4.635859 5.215906 4.830627 2.446319 0.000000 4.890677 2.455688 4.218528 3.815273 4.548438 1.423490 2.458518 3.819526 4.635888 5.627412 0.000000 5.688025 4.508062 4.420366 3.884773 2.467704 4.952385 5.164571 4.958187 1.416599 2.847904 5.757033 0.000000 2.913441 3.732842 3.739408 4.346427 5.161167 2.462995 1.413955 2.512737 4.894325 6.542363 2.829538 6.103383 0.000000 6.789011 4.692268 4.849683 3.856235 2.448790 5.707405 6.257907 5.906524 2.819080 1.412802 6.578909 2.463910 7.491265 0.000000 6.741056 5.100210 5.148641 4.368094 2.826260 5.833022 6.232452 5.954908 2.436916 2.447147 6.629504 1.420250 7.301103 1.412667 0.000000 5.125982 3.733974 5.067640 4.970084 5.683036 2.451826 2.821376 4.306742 5.534545 6.865685 1.408022 6.602977 2.437382 7.753073 7.634506 0.000000 4.319406 4.245716 4.890383 5.198487 5.952374 2.850785 2.453450 3.810077 5.656266 7.273019 2.461256 6.766634 1.408216 8.168494 7.945474 1.419547 0.000000 6.181088 5.595785 5.417680 5.124930 3.858332 5.725664 5.742874 5.638826 2.550124 4.366861 6.372715 1.519032 6.393693 3.859109 2.558828 6.956232 6.973268 0.000000 4.388881 2.095677 2.101906 1.110401 2.148265 3.336415 3.830005 3.359208 3.447619 2.577006 4.536383 4.613206 5.239137 3.986632 4.807936 5.764589 6.070203 5.974072 0.000000 5.146305 1.020232 3.323920 2.122404 2.797648 2.078209 3.352856 3.877528 3.599305 3.440437 2.631566 4.701794 4.536856 4.569024 5.091044 4.030022 4.817710 5.853175 2.437990 0.000000 2.482966 3.329023 1.022882 2.139353 2.879285 3.817857 3.351844 2.051948 3.444677 3.807744 5.241290 4.658742 4.551294 4.924276 5.271419 6.062012 5.790278 5.663039 2.433444 4.180403 0.000000 3.720535 3.186089 2.850852 2.777308 2.176907 3.198971 3.076026 2.955753 1.097343 3.438796 4.164624 2.175230 3.966420 3.916390 3.432201 4.847458 4.774679 2.748420 3.820484 3.766638 3.359604 0.000000 6.192434 3.657101 3.923401 2.747511 2.181848 4.967401 5.634603 5.212515 3.442497 1.098229 5.955893 3.946114 7.020255 2.181654 3.443102 7.271789 7.745882 5.465037 2.307482 3.498464 4.002709 4.346504 0.000000 5.851409 2.702405 4.860585 4.150663 4.768642 2.186807 3.454609 4.704680 4.988709 5.632225 1.096944 5.992200 3.926471 6.533100 6.685180 2.177269 3.453950 6.697398 4.719837 2.442696 5.869611 4.723311 5.873258 0.000000 2.566341 4.590453 4.060135 4.954216 5.736773 3.437621 2.150325 2.681282 5.381580 7.141067 3.924206 6.549282 1.095340 8.060221 7.803267 3.445889 2.193289 6.717465 5.830881 5.472708 4.690416 4.385150 7.645037 5.021133 0.000000 7.784386 5.556863 5.772862 4.731763 3.442638 6.660998 7.279752 6.906850 3.914769 2.179286 7.490332 3.453350 8.540791 1.095712 2.176823 8.713318 9.195805 4.734282 4.666599 5.319995 5.775721 5.012069 2.513521 7.345913 9.125501 0.000000 7.712224 6.161781 6.216432 5.464672 3.922891 6.852028 7.242323 6.981850 3.431498 3.439262 7.569503 2.178801 8.245187 2.176465 1.096635 8.526420 8.843801 2.762407 5.881292 6.102687 6.297258 4.339178 4.346854 7.584661 8.722381 2.503199 0.000000 6.203181 4.616625 6.134585 5.934312 6.581544 3.440398 3.917515 5.402833 6.410399 7.689756 2.164959 7.378362 3.431886 8.514343 8.372047 1.096146 2.182932 7.658189 6.686189 4.737748 7.137402 5.764667 8.082934 2.493845 4.359515 9.437403 9.209455 0.000000 4.992508 5.340001 5.869200 6.267461 6.987435 3.945097 3.446799 4.690406 6.593446 8.323724 3.450468 7.634719 2.179319 9.174199 8.867930 2.186690 1.094328 7.684586 7.145066 5.896389 6.720439 5.653557 8.825373 4.354416 2.543198 10.213816 9.723714 2.517613 0.000000 6.149202 5.457288 5.559285 5.268241 4.183596 5.359857 5.403207 5.565366 2.825070 4.883074 5.804506 2.179922 5.877019 4.544859 3.338901 6.241285 6.281355 1.105375 6.218594 5.699771 5.971855 2.716405 5.962508 6.139880 6.253194 5.463605 3.606606 6.857247 6.921647 0.000000 7.266316 6.500990 6.422605 6.024403 4.646252 6.708086 6.813552 6.720750 3.467065 4.884941 7.280640 2.181141 7.462499 4.076893 2.667787 7.883810 7.975214 1.103444 6.792695 6.648243 6.624079 3.815102 5.963760 7.504657 7.801443 4.760326 2.412573 8.516566 8.665395 1.786704 0.000000 5.825314 6.003002 5.389572 5.388046 4.243991 6.046980 5.802721 5.504419 2.921294 4.868407 6.816491 2.177684 6.371790 4.466094 3.242532 7.295987 7.099113 1.106512 6.254159 6.418126 5.499757 2.896798 5.943991 7.286174 6.515662 5.350572 3.453376 8.069120 7.750218 1.777652 1.784082 0.000000 C15H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,14,15,10,13,11,9,12,5,7,6,4,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:32O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;s4;s2;s6;s1s3s7;s5;s5;s6;s9;s7;s10;s12s14;s11;s13s16;s12;s4;s2;s3;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7064500 0.2658276 0.2575602 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8507 LenP2D= 28118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.80D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.425956094392 -763.310564448349 0.115391646043 -763.596031748544 -0.285467300194 -763.638220415921 -0.042188667377 -763.732645217574 -0.094424801654 -763.743179624117 -0.010534406543 -763.744108723813 -0.000929099696 -763.744265774639 -0.000157050825 -763.744276621839 -0.000010847200 -763.744275539256 0.000001082582 -763.744274496635 0.000001042622 -763.744275922492 -0.000001425857 -763.744275925494 -0.000000003002 -763.744275995396 -0.000000069902 -763.744275998821 -0.000000003425 -763.744275998957 -0.000000000136 -763.744275998975 -0.000000000018 -763.744275998978 -0.000000000003 -763.744275999 18 7.598828588673e+02 -4.227343260021e+03 1.478524333829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 4.16D+02 8.32D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.07D+02 1.83D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 3.68D-01 5.68D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 1.30D-04 1.90D-03. 71 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 2.29D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 3.50D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.46D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.862 26.664 151.372 19.514 4.808 156.352 379.760 66.501 292.497 72.145 14.696 341.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2292.500S Mon Apr 9 23:27:38 2018 -18.72406 -14.02947 -14.02581 -9.99971 -9.99764 -9.96007 -9.92542 -9.92247 -9.91651 -9.91619 -9.91274 -9.91179 -9.91053 -9.91053 -9.90757 -9.90436 -9.89806 -9.89691 -0.94029 -0.89248 -0.82568 -0.78926 -0.77136 -0.71771 -0.69882 -0.68868 -0.67299 -0.63033 -0.62005 -0.59195 -0.56081 -0.55164 -0.53546 -0.50791 -0.49775 -0.47855 -0.46425 -0.44470 -0.42704 -0.42142 -0.40283 -0.39947 -0.39598 -0.38850 -0.38001 -0.37805 -0.37241 -0.35811 -0.34686 -0.34057 -0.33476 -0.32244 -0.31843 -0.31673 -0.30681 -0.30403 -0.27156 -0.23969 -0.22758 -0.22574 -0.21205 -0.19793 -0.17807 -0.06863 -0.05240 -0.04420 -0.02372 0.02069 0.04838 0.06842 0.08083 0.08486 0.09411 0.10055 0.10783 0.11856 0.12310 0.12870 0.13378 0.13565 0.13901 0.14465 0.15101 0.15908 0.16408 0.17111 0.17631 0.18805 0.19361 0.20462 0.21363 0.21870 0.23243 0.23940 0.24426 0.24568 0.25474 0.26942 0.27215 0.27879 0.28840 0.29501 0.29760 0.30425 0.30886 0.31935 0.32074 0.32728 0.34532 0.34724 0.35788 0.35797 0.36485 0.37215 0.37576 0.38325 0.38495 0.38890 0.39368 0.40198 0.40485 0.40648 0.41312 0.42437 0.42923 0.43341 0.43980 0.44157 0.45011 0.46602 0.47151 0.49115 0.50374 0.51482 0.52831 0.53992 0.56022 0.56766 0.59806 0.60473 0.62049 0.62326 0.63385 0.63778 0.64699 0.67266 0.67538 0.69740 0.70393 0.71205 0.71712 0.74369 0.79562 0.81096 0.81890 0.83530 0.85909 0.86893 0.89242 0.90299 0.90677 0.91654 0.92942 0.95776 0.96451 0.97546 0.98407 1.01143 1.03115 1.04791 1.06121 1.06877 1.08723 1.08936 1.13403 1.14049 1.14876 1.17557 1.18391 1.21298 1.24461 1.27301 1.28361 1.29965 1.36840 1.43537 1.44420 1.48223 1.56351 1.72183 22.27862 22.32135 22.50884 22.53894 22.54954 22.58152 22.58704 22.61205 22.63240 22.66321 22.67714 22.68668 22.70313 22.78035 22.78402 31.49904 31.53286 41.57769 1-A. Mulliken charges: 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277912 -0.403637 -0.377233 -0.352785 0.552298 0.330187 0.141649 0.110372 -0.484662 -0.469674 -0.411915 0.444461 -0.336562 -0.208943 -0.427525 -0.196393 -0.268759 -0.810847 0.242402 0.294676 0.321150 0.252931 0.229833 0.220608 0.271161 0.227811 0.235987 0.225004 0.229952 0.234622 0.222252 0.239490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.277912 -0.108961 -0.056083 -0.110383 0.552298 0.330187 0.141649 0.110372 -0.231731 -0.239841 -0.191307 0.444461 -0.065401 0.018868 -0.191538 0.028611 -0.038806 -0.114483 0.00000 -1.42132770e+00 5.68715493e-01 -1.56475097e+00 2.20861966e+02 2.66639919e+01 1.51371504e+02 1.95137730e+01 4.80806271e+00 1.56352324e+02 -23.7033 -4.7618 -0.0008 -0.0005 -0.0003 1.3536 7.2395 15.7434 25.7706 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 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|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 -22.8616 15.5014 25.7337 53.9076 114.6248 149.9313 175.8865 209.5843 225.0315 273.1313 299.9189 307.4877 357.0926 413.2811 431.2978 459.4563 471.5883 483.2464 515.3845 517.6978 525.3012 569.6014 589.7527 608.5773 630.9439 686.6969 711.0241 714.1140 737.2283 756.0918 773.7676 791.7744 807.7089 858.4794 868.4940 899.8515 911.8453 920.8108 961.5249 971.3354 983.5016 987.9694 988.9331 1005.2040 1031.9051 1050.6133 1071.6853 1098.2047 1120.7475 1151.8325 1169.2992 1170.6200 1182.6585 1245.9721 1255.9317 1269.9407 1291.0430 1303.4337 1338.7950 1354.8215 1383.1097 1396.5951 1399.0900 1419.7850 1437.8302 1442.5230 1469.7737 1473.3218 1483.6683 1485.4198 1504.9999 1585.2654 1596.5483 1612.8148 1616.7852 1633.7175 2957.4653 2979.7435 3059.7190 3087.2500 3106.8272 3118.4211 3124.6567 3125.9273 3138.8555 3149.9185 3152.5092 3169.8852 3539.2933 3561.7634 1.1783 2.6462 4.9958 5.8546 4.8733 4.4803 4.8732 3.1819 4.4837 5.2365 4.0789 4.9343 2.7806 3.1834 2.6740 2.1278 2.8152 6.7819 2.7166 4.9797 4.4310 4.6747 2.1338 2.7793 5.0162 3.1873 3.3457 2.6075 4.9346 1.9514 2.2337 2.3278 2.4856 1.5057 4.9051 1.3229 3.0500 1.4724 1.3591 3.3469 1.3541 1.3279 5.8214 1.6289 2.0806 1.5752 3.8089 1.6686 1.8002 1.8321 1.0714 2.2813 1.0929 2.7249 1.5538 2.6530 1.5335 1.5532 1.4929 1.8576 4.0038 5.2606 1.2986 1.8666 2.0825 2.0286 1.0590 1.7268 1.4618 2.4416 2.7199 5.2198 5.7166 5.7090 6.0567 6.8943 1.0864 1.0374 1.0972 1.0992 1.0883 1.0869 1.0903 1.0910 1.0900 1.0927 1.0987 1.0998 1.0765 1.0768 0.0004 0.0004 0.0019 0.0100 0.0377 0.0593 0.0888 0.0823 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