Gaussian 16 GINC-G1NODEA1 G1FRANK TEXT ES64L-G16RevA.03 19-Jul-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards 98.0816 0 1 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;5;7;9;10;11/rA:13nC0C0C0C0H0C0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;/rC:8.4505,7.3261,5.6941;9.2671,6.9281,6.7612;7.6938,8.5017,5.7915;9.3271,7.7057,7.9256;9.8448,6.0305,6.6869;7.7538,9.2792,6.9558;7.0703,8.8056,4.9768;8.5704,8.8812,8.0229;9.9506,7.4017,8.7403;7.1761,10.1768,7.0302;8.6163,9.4749,8.9119;8.3845,6.4717,4.4146;8.3354,5.8355,3.4619; g16 /aplic/Gaussian/g16a03_iqtc05/g16/l1.exe "/scratch/2100161.1.iqtc05.q/Gau-30449.inp" -scrdir="/scratch/2100161.1.iqtc05.q/" chk=PhCN.chk mem=16GB nprocshared=8 #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm pop=full 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,16=1,17=8,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,16=1,17=8,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 TEXT 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 1 12 1 12 1 1 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 1 0 1 0 1 1 1 0 2 -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 /aplic/Gaussian/g16a03_iqtc05/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 6 6 8 12 2 3 12 4 5 6 7 8 9 8 10 11 13 1.4014 1.4014 1.54 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.07 1.1466 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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 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 A19 A20 1 1 12 12 13 13 5 5 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 12 12 2 2 12 12 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 4 5 4 5 6 7 6 7 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 0.0001 -180.0 -179.9998 0.0001 -0.0001 180.0 179.9998 -0.0001 0.0001 179.9999 -179.9999 -0.0001 0.0 -179.9999 179.9999 0.0 -0.0002 179.9998 -180.0 0.0 0.0001 -179.9999 -179.9999 0.0001 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 0.10000e-02 0.10000e-05 F 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. Berny optimization. local minimum Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02070 0.02071 0.05044 0.05061 0.14844 0.16000 0.16000 0.16000 0.16093 0.20130 0.22000 0.22084 0.25002 0.32338 0.37178 0.37230 0.37230 0.37232 0.37372 0.41264 0.42460 0.44661 0.45389 0.45394 0.49160 1.36864 -3.60346718e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.64693 2.64696 2.70089 2.62254 2.04498 2.62252 2.04499 2.63127 2.04618 2.63123 2.04615 2.04684 2.18029 2.09989 2.09155 2.09174 2.08617 2.09129 2.10573 2.08615 2.09131 2.10572 2.09771 2.08868 2.09679 2.09774 2.08839 2.09706 2.09871 2.09235 2.09213 3.14181 3.14161 0.00007 3.14141 -3.14143 -0.00009 -0.00011 -3.14149 3.14140 0.00002 0.00006 3.14158 -3.14127 0.00025 0.00000 3.14147 3.14138 -0.00034 -0.00017 3.14096 3.14150 -0.00056 0.00013 -3.14099 -3.14133 0.00073 -0.00009 -0.00010 -0.00017 -0.00007 0.00002 -0.00007 0.00002 0.00007 -0.00006 0.00007 -0.00006 -0.00006 -0.00017 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00008 0.00004 0.00004 -0.00004 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 0.00006 0.00006 0.00007 -0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00012 0.00006 0.00006 0.00007 -0.00007 0.00001 0.00007 -0.00007 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00023 -0.00061 -0.00013 0.00004 -0.00013 0.00004 0.00017 -0.00016 0.00018 -0.00016 -0.00015 -0.00012 -0.00003 0.00005 -0.00002 0.00009 -0.00028 0.00019 0.00007 -0.00028 0.00021 0.00008 -0.00016 0.00009 0.00010 -0.00019 0.00009 -0.00030 0.00015 0.00016 -0.00073 0.00007 0.00004 0.00000 0.00003 -0.00000 -0.00006 0.00000 -0.00005 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00015 -0.00017 -0.00054 -0.00019 0.00004 -0.00018 0.00005 0.00018 -0.00017 0.00019 -0.00017 -0.00016 -0.00011 -0.00014 0.00011 0.00004 0.00015 -0.00035 0.00020 0.00013 -0.00035 0.00022 0.00008 -0.00018 0.00010 0.00010 -0.00020 0.00010 -0.00032 0.00015 0.00016 -0.00070 0.00007 0.00004 0.00000 0.00003 -0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.64678 2.64679 2.70034 2.62235 2.04502 2.62234 2.04503 2.63145 2.04602 2.63142 2.04599 2.04668 2.18018 2.09975 2.09166 2.09178 2.08632 2.09094 2.10593 2.08629 2.09096 2.10594 2.09779 2.08850 2.09689 2.09784 2.08819 2.09716 2.09839 2.09250 2.09229 3.14110 3.14168 0.00011 3.14142 -3.14140 -0.00010 -0.00016 -3.14148 3.14135 0.00003 0.00006 3.14156 -3.14125 0.00025 0.00004 3.14151 3.14137 -0.00036 -0.00017 3.14095 3.14152 -0.00055 0.00012 -3.14100 -3.14134 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000048 0.000961 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.801730e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 6 6 8 12 2 3 12 4 5 6 7 8 9 8 10 11 13 1.4007 1.4007 1.4292 1.3878 1.0822 1.3878 1.0822 1.3924 1.0828 1.3924 1.0828 1.0831 1.1538 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 120.315 119.8371 119.8479 119.5285 119.8221 120.6494 119.5278 119.8234 120.6489 120.1902 119.6726 120.1373 120.1915 119.656 120.1525 120.2471 119.8825 119.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A19 1 12 13 5 -1 180.0122 -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 3 3 12 12 2 2 12 12 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 4 5 4 5 6 7 6 7 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 0.0042 179.9897 -179.9908 -0.0053 -0.0062 -179.9939 179.9888 0.001 0.0037 179.9995 -179.9817 0.0142 0.0003 179.9927 179.9879 -0.0197 -0.0096 179.9636 179.9946 -0.0323 0.0076 -179.9656 -179.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0068454550 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;5;7;9;10;11/rA:13nC0C0C0C0H0C0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;/rC:8.4505,7.3261,5.6941;9.2671,6.9281,6.7612;7.6938,8.5017,5.7915;9.3271,7.7056,7.9256;9.8448,6.0306,6.6869;7.7538,9.2792,6.9558;7.0703,8.8056,4.9768;8.5704,8.8812,8.0229;9.9506,7.4017,8.7403;7.1761,10.1768,7.0302;8.6163,9.4749,8.9119;8.3845,6.4717,4.4146;8.3354,5.8355,3.4619; 0.000000 1.401400 0.000000 1.401400 2.427296 0.000000 2.427296 1.401400 2.802800 0.000000 2.146700 1.070000 3.396345 2.146700 0.000000 2.427296 2.802800 1.401400 2.427296 3.872800 0.000000 2.146700 3.396345 1.070000 3.872800 4.280590 2.146700 0.000000 2.802800 2.427296 2.427296 1.401400 3.396345 1.401400 3.396345 0.000000 3.396345 2.146700 3.872800 1.070000 2.471400 3.396345 4.942800 2.146700 0.000000 3.396345 3.872800 2.146700 3.396345 4.942800 1.070000 2.471400 2.146700 4.280590 0.000000 3.872800 3.396345 3.396345 2.146700 4.280590 2.146700 4.280590 1.070000 2.471400 2.471400 0.000000 1.540000 2.548270 2.548270 3.838989 2.736837 3.838989 2.736837 4.342800 4.693509 4.693509 5.412800 0.000000 2.686600 3.598158 3.598158 4.940100 3.566017 4.940100 3.566017 5.489400 5.737826 5.737826 6.559400 1.146600 0.000000 5.6677156 1.4770549 1.1716999 -10.19796 -10.19698 -10.19683 -0.92467 -0.88076 -0.78162 -0.77116 -0.64590 -0.63231 -0.56534 -0.50732 -0.48006 -0.46311 -0.44661 -0.40620 -0.39221 -0.37643 -0.37103 -0.36046 -0.35274 -0.27820 -0.27773 -0.05616 -0.03526 0.02315 0.03538 0.05836 0.06999 0.07877 0.09894 0.11467 0.12505 0.12769 0.13480 0.18094 0.18333 0.19415 0.21467 0.21932 0.22412 0.22664 0.22910 0.23718 0.25150 0.28884 0.29621 0.31155 0.31523 0.33439 0.34114 0.35803 0.37002 0.38767 0.39239 0.39776 0.41409 0.42033 0.42256 0.45205 0.47448 0.47746 0.47784 0.49280 0.49548 0.50060 0.55301 0.59604 0.60545 0.64178 0.64835 0.66701 0.67355 0.70100 0.75649 0.75755 0.88101 0.89304 1.14648 1.17525 1.21807 1.22208 1.22580 1.23204 1.24782 1.28128 1.28162 1.28890 1.29184 1.34289 1.37153 1.38648 1.42202 1.42240 1.42854 1.43204 1.43315 1.44135 1.45403 1.48284 1.48581 1.50788 1.51168 1.51565 1.51900 1.53727 1.57546 1.59684 1.60808 1.62794 1.72498 1.76046 1.76157 1.78917 1.79079 1.85433 1.85459 1.85855 1.86960 1.88716 1.89601 1.90121 1.93152 1.93816 1.98807 2.00739 2.07080 2.09479 2.14097 2.14232 2.15316 2.24399 2.24809 2.26763 2.27038 2.27587 2.30388 2.30679 2.31627 2.31841 2.35706 2.36100 2.37560 2.47614 2.48395 2.51537 2.57733 2.59477 2.61599 2.64091 2.65957 2.70108 2.77018 2.77878 2.94666 3.02722 3.02789 3.04099 3.05492 3.05748 3.12273 3.13702 3.15774 3.19162 3.31627 3.37828 3.46034 3.48810 3.75755 3.96029 21.26606 21.73282 21.81812 22.01481 22.03633 22.17843 22.20742 31.76944 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 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|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|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|V|V|V|V|V|V|V|V|V|V|V -14.32389 -10.24015 -10.22684 -10.20410 -10.20408 -10.19796 -10.19698 -10.19683 -0.92467 -0.88076 -0.78162 -0.77116 -0.64590 -0.63231 -0.56534 -0.50732 -0.48006 -0.46311 -0.44661 -0.40620 -0.39221 -0.37643 -0.37103 -0.36046 -0.35274 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8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 3 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 4 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 5 H 1S 2S 3S 4PX 4PY 4PZ 6 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 7 H 1S 2S 3S 4PX 4PY 4PZ 8 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 9 H 1S 2S 3S 4PX 4PY 4PZ 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 13 N 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 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 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|3 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|5 H 1S|2S|3S|4PX|4PY|4PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|7 H 1S|2S|3S|4PX|4PY|4PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|13 N 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0.40714 0.40717 0.41770 0.12127 0.09511 0.10458 0.00814 0.00638 0.00984 0.00669 0.00679 0.28187 0.47359 0.07877 0.00821 0.00489 0.01038 0.28187 0.47359 0.07876 0.00767 0.01193 0.00388 0.28235 0.47409 0.07649 0.00433 0.00743 0.01160 0.85588 1.11473 0.57809 0.57897 0.05487 0.37486 0.43212 0.50354 0.40313 0.35704 0.29950 0.16374 0.15772 0.14283 0.01453 0.01097 0.01218 0.00443 0.00499 0.82021 1.15003 0.62456 0.85118 0.21854 0.42057 0.48112 0.55958 0.45337 0.45892 0.46791 0.20006 0.19690 0.19730 0.00940 0.00710 0.00774 0.00292 0.00317 0.2331 3.0107 4.5097 5.4273 -41.2104 -1.8112 1.7635 22.7405 42.0256 46.3318 -27.4577 11.9415 15.5162 22.7405 42.0256 46.3318 -1098.0045 -552.6894 -431.8325 -73.9047 -176.2271 110.0678 59.3327 77.8806 172.2251 393.8027 -19059.5192 -11334.4427 -7637.8539 -7512.0271 -3556.2212 -5413.4008 -2259.0072 -3255.3064 -3000.8985 -3857.2646 -979.1626 -692.0480 1153.5416 1218.2723 834.4772 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;5;7;9;10;11/rA:13nC0C0C0C0H0C0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;/rC:8.4502,7.3226,5.6888;9.2676,6.9217,6.7532;7.6926,8.497,5.7825;9.3221,7.6966,7.9033;9.8495,6.0129,6.6723;7.7569,9.262,6.9386;7.0637,8.7992,4.9554;8.5692,8.8641,7.9973;9.9532,7.3888,8.7276;7.1722,10.1703,7.0133;8.615,9.4648,8.8974;8.389,6.5295,4.5014;8.3394,5.8894,3.5427; 0.000000 1.400694 0.000000 1.400713 2.429930 0.000000 2.409150 1.387791 2.791690 0.000000 2.154209 1.082156 3.408035 2.151330 0.000000 2.409146 2.791678 1.387777 2.414702 3.873802 0.000000 2.154242 3.408044 1.082160 3.873818 4.297928 2.151315 0.000000 2.778375 2.410027 2.410016 1.392407 3.394701 1.392389 3.394685 0.000000 3.390805 2.141542 3.874481 1.082794 2.475506 3.395955 4.956612 2.150624 0.000000 3.390680 3.874454 2.141340 3.396045 4.956580 1.082778 2.475206 2.150756 4.290545 0.000000 3.861516 3.389770 3.389673 2.148211 4.288418 2.148065 4.288276 1.083141 2.475698 2.475721 0.000000 1.429248 2.448830 2.448979 3.715611 2.666995 3.715694 2.667254 4.207623 4.587594 4.587543 5.290764 0.000000 2.583008 3.497806 3.497818 4.821405 3.477041 4.821399 3.477078 5.361383 5.633404 5.633202 6.444524 1.153760 0.000000 5.6786161 1.5560331 1.2213605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 13 MxSgA2= 13. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 13 MxSgA2= 13. 1 9.17280523e-02 1.18450487e+00 1.77423383e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 1 6 1 6 1 1 1 6 7 -0.001659978 -0.021666702 -0.032430919 -0.004402164 0.008917902 0.003341331 0.004991582 -0.000526249 0.009128146 -0.011696370 0.005278561 -0.015842518 0.004537663 -0.007257830 -0.000820571 0.010779612 -0.017179415 -0.001938918 -0.004945543 0.002215660 -0.006716270 -0.000744313 -0.009976887 -0.014948740 0.005331282 -0.003259729 0.006058551 -0.005017060 0.007086251 -0.000349775 0.000366246 0.005010520 0.007531441 0.003050594 0.039005520 0.058446022 -0.000591550 -0.007647603 -0.011457780 0.058446022 0.014689337 (Enter /aplic/Gaussian/g16a03_iqtc05/g16/l716.exe) Closed 1 1 1 -324.613054601057 -324.613057685173 -0.000003084116 -324.613057322306 0.000000362867 -324.613058389254 -0.000001066948 -324.613058463569 -0.000000074314 -324.613058464662 -0.000000001093 -324.613058465244 -0.000000000582 -324.613058465256 -0.000000000012 -324.613058465 8 3.230111933762e+02 -1.353935296665e+03 4.059949990502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147408429 LenY= 2147371888 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16a03_iqtc05/g16/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 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 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 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 V V V V V V V V V V V -14.322371 -10.227209 -10.220338 -10.203381 -10.203359 -10.197664 -10.195415 -10.195336 -0.923298 -0.884517 -0.789591 -0.773609 -0.658489 -0.632179 -0.569297 -0.507488 -0.484868 -0.459385 -0.446747 -0.413323 -0.389470 -0.376348 -0.371542 -0.360177 -0.345975 -0.280595 -0.274571 -0.060518 -0.032881 0.023691 0.038689 0.065175 0.070489 0.076693 0.098064 0.114222 0.122929 0.133306 0.140138 0.181521 0.194226 0.198579 0.219079 0.224650 0.227763 0.232449 0.236003 0.246251 0.254629 0.293462 0.298478 0.314649 0.315521 0.337164 0.347875 0.358401 0.369222 0.394941 0.395632 0.398533 0.412003 0.418031 0.419329 0.456344 0.475731 0.478191 0.480628 0.495474 0.497674 0.504908 0.558825 0.596724 0.620779 0.648934 0.656174 0.670233 0.684649 0.700629 0.753578 0.757829 0.886008 0.912120 1.155209 1.180460 1.217139 1.218867 1.227257 1.237184 1.254200 1.281611 1.282864 1.292875 1.305135 1.335081 1.366502 1.384040 1.421954 1.426936 1.430003 1.432147 1.434506 1.442866 1.466472 1.481375 1.483549 1.492223 1.511644 1.511868 1.516710 1.551819 1.594066 1.598130 1.607508 1.626134 1.729170 1.751588 1.753048 1.784134 1.790192 1.853871 1.858018 1.869299 1.888959 1.893677 1.899657 1.900610 1.949960 1.978374 1.994356 2.010971 2.084457 2.114737 2.150603 2.150906 2.162170 2.240115 2.258516 2.274563 2.277385 2.284677 2.307344 2.326722 2.328731 2.330890 2.361903 2.408127 2.477828 2.483564 2.486408 2.513192 2.579508 2.600351 2.634443 2.639862 2.657900 2.698265 2.777242 2.777899 2.949042 3.008883 3.016383 3.030800 3.060620 3.087718 3.128511 3.133738 3.181493 3.208217 3.317075 3.378799 3.513416 3.527534 3.780019 3.990235 21.274280 21.721506 21.803979 22.010901 22.048187 22.197819 22.350589 31.800351 22.022621 15.936888 15.927550 15.936306 15.936779 15.935450 15.936534 15.938368 2.205790 1.606759 1.670288 1.627488 1.618176 1.481080 1.241633 1.388711 1.462045 1.321716 1.233909 1.019697 1.708771 1.403814 1.789217 1.245358 1.515410 1.123880 1.271357 1.411694 1.292651 1.723590 0.676185 1.617664 0.605195 0.608745 0.682831 0.708859 0.568686 1.267297 0.704269 0.605329 0.874682 0.926617 0.584208 0.859356 0.721883 0.931252 0.717621 1.715215 1.103589 1.081534 0.874534 0.999167 0.977563 1.372214 1.284977 0.926076 1.559738 1.129140 1.102253 1.440544 1.023298 1.242229 1.496571 1.283723 1.052300 1.873626 1.618661 1.663764 1.301252 1.454043 1.299041 1.328859 1.467764 2.003741 1.918017 2.248866 2.360915 1.760512 1.321492 1.356116 1.948082 3.183895 2.806225 2.148358 2.623734 2.334369 2.228345 3.094315 2.320579 2.267831 3.061268 3.053445 2.737970 3.480114 2.947806 3.839289 3.698196 3.701127 3.839938 3.206313 3.332450 3.680604 3.498935 3.263991 3.539108 3.464206 3.742152 3.511627 3.126090 3.495631 3.844538 3.313370 2.755350 3.517725 3.201325 3.412551 3.422680 3.711837 3.673037 3.206732 2.934198 3.249102 3.014551 3.035327 3.280037 3.898163 2.925384 4.022236 2.922813 3.226587 4.173222 4.316724 3.937335 5.304836 5.219208 3.558057 4.539879 3.643280 5.536416 4.696682 3.545988 4.890321 3.595228 3.586838 3.535287 4.001114 4.180513 4.575632 3.863013 3.842979 3.803569 4.336987 3.941158 4.068255 4.441767 4.290934 4.269635 4.201898 4.094959 4.358431 4.324392 4.369223 4.434842 4.560067 4.485173 4.801705 4.663885 4.787043 4.801174 4.689419 5.055049 5.914199 5.714551 6.321062 54.848506 55.295251 55.368110 55.606245 55.643043 55.803391 55.976660 79.845173 3.230111933762D+02 PT3883.700S 2021-07-19T12:19:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C H C H C H H H C N -0.000101 -0.108452 -0.108404 -0.106231 0.157854 -0.106353 0.157782 -0.119719 0.142297 0.142305 0.143700 -0.064090 -0.130588 -0.00000 -10.19766 -10.19542 -10.19534 -0.92330 -0.88452 -0.78959 -0.77361 -0.65849 -0.63218 -0.56930 -0.50749 -0.48487 -0.45938 -0.44675 -0.41332 -0.38947 -0.37635 -0.37154 -0.36018 -0.34598 -0.28059 -0.27457 -0.06052 -0.03288 0.02369 0.03869 0.06517 0.07049 0.07669 0.09806 0.11422 0.12293 0.13331 0.14014 0.18152 0.19423 0.19858 0.21908 0.22465 0.22776 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3.51342 3.52753 3.78002 3.99024 21.27428 21.72151 21.80398 22.01090 22.04819 22.19782 22.35059 31.80035 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 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|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|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|V|V|V|V|V|V|V|V|V|V|V -14.32237 -10.22721 -10.22034 -10.20338 -10.20336 -10.19766 -10.19542 -10.19534 -0.92330 -0.88452 -0.78959 -0.77361 -0.65849 -0.63218 -0.56930 -0.50749 -0.48487 -0.45938 -0.44675 -0.41332 -0.38947 -0.37635 -0.37154 -0.36018 -0.34598 -0.28059 -0.27457 -0.06052 -0.03288 0.02369 0.03869 0.06517 0.07049 0.07669 0.09806 0.11422 0.12293 0.13331 0.14014 0.18152 0.19423 0.19858 0.21908 0.22465 0.22776 0.23245 0.23600 0.24625 0.25463 0.29346 0.29848 0.31465 0.31552 0.33716 0.34788 0.35840 0.36922 0.39494 0.39563 0.39853 0.41200 0.41803 0.41933 0.45634 0.47573 0.47819 0.48063 0.49547 0.49767 0.50491 0.55882 0.59672 0.62078 0.64893 0.65617 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8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 9 H 1S 2S 3S 4PX 4PY 4PZ 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 13 N 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 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 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|3 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|5 H 1S|2S|3S|4PX|4PY|4PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|7 H 1S|2S|3S|4PX|4PY|4PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|13 N 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2 0.85378 1.11789 0.55128 0.54483 0.11105 0.44008 0.45966 0.45145 0.46228 0.43712 0.42283 0.08153 0.02920 0.02195 0.01122 0.00807 0.01389 0.00809 0.00788 0.85425 1.11738 0.55766 0.55230 0.10189 0.40498 0.45395 0.47708 0.41674 0.42513 0.38216 0.12976 0.12064 0.07301 0.01025 0.00841 0.00923 0.00445 0.00572 0.85425 1.11738 0.55767 0.55230 0.10194 0.40504 0.45309 0.47787 0.41952 0.38898 0.41549 0.13300 0.08017 0.11021 0.00861 0.00720 0.00892 0.00634 0.00699 0.85419 1.11749 0.55537 0.55241 0.10698 0.40923 0.46074 0.47121 0.42689 0.39724 0.41379 0.14256 0.07898 0.08608 0.00828 0.00716 0.00993 0.00618 0.00676 0.27742 0.46978 0.07364 0.00752 0.01198 0.00370 0.85419 1.11749 0.55537 0.55241 0.10697 0.40998 0.45083 0.48040 0.42459 0.42698 0.38636 0.13999 0.11222 0.05539 0.01057 0.00791 0.00943 0.00434 0.00604 0.27741 0.46971 0.07365 0.00808 0.00470 0.01042 0.85427 1.11741 0.55723 0.55506 0.10532 0.40979 0.45573 0.46995 0.40612 0.40642 0.41790 0.11953 0.09310 0.10125 0.00827 0.00652 0.00994 0.00685 0.00692 0.27811 0.47544 0.08492 0.00805 0.00472 0.01028 0.27812 0.47545 0.08490 0.00751 0.01184 0.00370 0.27836 0.47570 0.08197 0.00413 0.00729 0.01154 0.85601 1.11434 0.58519 0.55843 -0.00336 0.37672 0.43992 0.51930 0.40852 0.34852 0.27407 0.16792 0.16663 0.15516 0.01578 0.01192 0.01327 0.00482 0.00545 0.82015 1.15010 0.62252 0.85706 0.21325 0.42110 0.48014 0.55704 0.45476 0.46112 0.47126 0.20040 0.19789 0.19995 0.00928 0.00696 0.00775 0.00288 0.00311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C H C H C H H H C N -0.034105 -0.105015 -0.104990 -0.111469 0.155951 -0.111465 0.156027 -0.107588 0.138476 0.138481 0.141018 -0.018608 -0.136712 -0.00000 9.09811533e-02 1.18235867e+00 1.77040636e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2313 3.0053 4.4999 5.4161 -41.0828 -1.7034 1.9145 22.7366 41.9006 46.3071 -27.4589 11.9205 15.5384 22.7366 41.9006 46.3071 -1094.4406 -551.0355 -431.6636 -72.1113 -175.0139 109.0971 59.8139 78.1168 172.1020 393.6325 -18997.9158 -11316.3442 -7638.4281 -7483.7013 -3559.7657 -5386.4073 -2260.3165 -3263.5978 -3007.6275 -3828.0119 -977.3083 -697.2114 1157.1533 1221.7184 833.2324 0 -324.6130585 9.379E-9 6.27E-5 -20.4150171,8.8625828,11.5524343,16.9041178,31.1520704,34.4282124 C01 [X(C7H5N1)] 0.0909812 1.1823587 1.7704064 0.000003929 -0.000071449 -0.000086098 -0.000047897 0.000098915 0.000039630 0.000055815 -0.000001088 0.000092094 0.000039581 -0.000101564 -0.000053892 -0.000009479 -0.000023896 -0.000038986 -0.000042507 -0.000011954 -0.000102440 0.000002368 -0.000020221 -0.000031313 0.000012961 0.000111895 0.000175886 -0.000029536 -0.000008198 -0.000057180 0.000029564 -0.000051760 -0.000020967 0.000003075 -0.000036516 -0.000045538 -0.000031221 0.000028044 -0.000011599 0.000013349 0.000087792 0.000140404 98.0816 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;5;7;9;10;11/rA:13nC0C0C0C0H0C0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;/rC:8.4502,7.3226,5.6888;9.2676,6.9217,6.7532;7.6926,8.497,5.7825;9.3221,7.6966,7.9033;9.8495,6.0129,6.6723;7.7569,9.262,6.9386;7.0637,8.7992,4.9554;8.5692,8.8641,7.9973;9.9532,7.3888,8.7276;7.1722,10.1703,7.0133;8.615,9.4648,8.8974;8.389,6.5295,4.5014;8.3394,5.8894,3.5427; Gaussian 16 GINC-G1NODEA1 G1FRANK TEXT ES64L-G16RevA.03 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:1;2;3;4;6;8;12;13;5;7;9;10;11/rA:13nC0C0C0C0H0C0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;/rC:8.4502,7.3226,5.6888;9.2676,6.9217,6.7532;7.6926,8.497,5.7825;9.3221,7.6966,7.9033;9.8495,6.0129,6.6723;7.7569,9.262,6.9386;7.0637,8.7992,4.9554;8.5692,8.8641,7.9973;9.9532,7.3888,8.7276;7.1722,10.1703,7.0133;8.615,9.4648,8.8974;8.389,6.5295,4.5014;8.3394,5.8894,3.5427; TEXT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 1 12 1 12 1 1 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 1 0 1 0 1 1 1 0 2 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /aplic/Gaussian/g16a03_iqtc05/g16/l101.exe) Structure from the checkpoint file: "PhCN.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 6 6 8 12 2 3 12 4 5 6 7 8 9 8 10 11 13 1.4007 1.4007 1.4292 1.3878 1.0822 1.3878 1.0822 1.3924 1.0828 1.3924 1.0828 1.0831 1.1538 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 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 120.315 119.8371 119.8479 119.5285 119.8221 120.6494 119.5278 119.8234 120.6489 120.1902 119.6726 120.1373 120.1915 119.656 120.1525 120.2471 119.8825 119.8704 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 A19 A20 1 1 12 12 13 13 5 5 -1 -2 180.0122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0011 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 12 12 2 2 12 12 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 4 5 4 5 6 7 6 7 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 0.0042 179.9897 -179.9908 -0.0053 -0.0062 -179.9939 179.9888 0.001 0.0037 179.9995 -179.9817 0.0142 0.0003 179.9927 179.9879 -0.0197 -0.0096 179.9636 179.9946 -0.0323 0.0076 -179.9656 -179.9848 0.042 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. 0.01653 0.01705 0.01810 0.02336 0.02372 0.02560 0.02666 0.02765 0.02823 0.06341 0.08137 0.11056 0.11568 0.11971 0.12393 0.12734 0.16438 0.19400 0.19428 0.19534 0.28294 0.34619 0.35768 0.35912 0.36018 0.36098 0.36343 0.41586 0.42338 0.46018 0.46555 0.51017 1.23955 Angle between quadratic step and forces= 34.92 degrees. 1 2 0.00023692 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.64693 2.64696 2.70089 2.62254 2.04498 2.62252 2.04499 2.63127 2.04618 2.63123 2.04615 2.04684 2.18029 2.09989 2.09155 2.09174 2.08617 2.09129 2.10573 2.08615 2.09131 2.10572 2.09771 2.08868 2.09679 2.09774 2.08839 2.09706 2.09871 2.09235 2.09213 3.14181 3.14161 0.00007 3.14141 -3.14143 -0.00009 -0.00011 -3.14149 3.14140 0.00002 0.00006 3.14158 -3.14127 0.00025 0.00000 3.14147 3.14138 -0.00034 -0.00017 3.14096 3.14150 -0.00056 0.00013 -3.14099 -3.14133 0.00073 -0.00009 -0.00010 -0.00017 -0.00007 0.00002 -0.00007 0.00002 0.00007 -0.00006 0.00007 -0.00006 -0.00006 -0.00017 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00008 0.00004 0.00004 -0.00004 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 -0.00017 -0.00019 -0.00046 -0.00019 0.00006 -0.00017 0.00006 0.00019 -0.00016 0.00019 -0.00016 -0.00019 -0.00013 -0.00011 0.00007 0.00004 0.00013 -0.00033 0.00021 0.00011 -0.00033 0.00021 0.00010 -0.00020 0.00010 0.00011 -0.00022 0.00011 -0.00034 0.00017 0.00017 -0.00041 0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00017 -0.00019 -0.00046 -0.00019 0.00006 -0.00017 0.00006 0.00019 -0.00016 0.00019 -0.00016 -0.00019 -0.00013 -0.00011 0.00007 0.00004 0.00013 -0.00033 0.00021 0.00011 -0.00033 0.00021 0.00010 -0.00020 0.00010 0.00011 -0.00022 0.00011 -0.00034 0.00017 0.00017 -0.00041 0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.64676 2.64678 2.70043 2.62236 2.04504 2.62234 2.04505 2.63146 2.04603 2.63143 2.04600 2.04666 2.18016 2.09978 2.09162 2.09178 2.08629 2.09096 2.10594 2.08627 2.09099 2.10593 2.09781 2.08848 2.09690 2.09785 2.08817 2.09716 2.09837 2.09251 2.09231 3.14140 3.14166 0.00010 3.14141 -3.14141 -0.00010 -0.00014 -3.14148 3.14137 0.00003 0.00006 3.14156 -3.14125 0.00025 0.00003 3.14150 3.14137 -0.00035 -0.00017 3.14096 3.14151 -0.00055 0.00012 -3.14100 -3.14134 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000048 0.000790 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.723885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 6 6 8 12 2 3 12 4 5 6 7 8 9 8 10 11 13 1.4007 1.4007 1.4292 1.3878 1.0822 1.3878 1.0822 1.3924 1.0828 1.3924 1.0828 1.0831 1.1538 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 3 12 12 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 120.315 119.8371 119.8479 119.5285 119.8221 120.6494 119.5278 119.8234 120.6489 120.1902 119.6726 120.1373 120.1915 119.656 120.1525 120.2471 119.8825 119.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A19 1 12 13 5 -1 180.0122 -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 3 3 12 12 2 2 12 12 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 4 5 4 5 6 7 6 7 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 0.0042 179.9897 -179.9908 -0.0053 -0.0062 -179.9939 179.9888 0.001 0.0037 179.9995 -179.9817 0.0142 0.0003 179.9927 179.9879 -0.0197 -0.0096 179.9636 179.9946 -0.0323 0.0076 -179.9656 -179.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 13 13 13 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068872473 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.400694 0.000000 1.400713 2.429930 0.000000 2.409150 1.387791 2.791690 0.000000 2.154209 1.082156 3.408035 2.151330 0.000000 2.409146 2.791678 1.387777 2.414702 3.873802 0.000000 2.154242 3.408044 1.082160 3.873818 4.297928 2.151315 0.000000 2.778375 2.410027 2.410016 1.392407 3.394701 1.392389 3.394685 0.000000 3.390805 2.141542 3.874481 1.082794 2.475506 3.395955 4.956612 2.150624 0.000000 3.390680 3.874454 2.141340 3.396045 4.956580 1.082778 2.475206 2.150756 4.290545 0.000000 3.861516 3.389770 3.389673 2.148211 4.288418 2.148065 4.288276 1.083141 2.475698 2.475721 0.000000 1.429248 2.448830 2.448979 3.715611 2.666995 3.715694 2.667254 4.207623 4.587594 4.587543 5.290764 0.000000 2.583008 3.497806 3.497818 4.821405 3.477041 4.821399 3.477078 5.361383 5.633404 5.633202 6.444524 1.153760 0.000000 5.6786161 1.5560331 1.2213605 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -324.613058465255 -324.613058465 1 3.230111946545e+02 -1.353935276628e+03 4.059949777343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147408429 LenY= 2147371888 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. 3896 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=146791466. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 9.96D-13 2.38D-08 XBig12= 8.77D+01 5.44D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.96D-13 2.38D-08 XBig12= 1.58D+01 1.06D+00. 39 vectors produced by pass 2 Test12= 9.96D-13 2.38D-08 XBig12= 2.83D-01 9.33D-02. 39 vectors produced by pass 3 Test12= 9.96D-13 2.38D-08 XBig12= 1.23D-03 5.79D-03. 39 vectors produced by pass 4 Test12= 9.96D-13 2.38D-08 XBig12= 2.05D-06 2.06D-04. 17 vectors produced by pass 5 Test12= 9.96D-13 2.38D-08 XBig12= 3.91D-09 9.20D-06. 3 vectors produced by pass 6 Test12= 9.96D-13 2.38D-08 XBig12= 7.23D-12 5.00D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 215 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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 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 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 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 V V V V V V V V V V V -14.322371 -10.227209 -10.220338 -10.203381 -10.203359 -10.197664 -10.195415 -10.195336 -0.923298 -0.884517 -0.789592 -0.773609 -0.658489 -0.632179 -0.569297 -0.507488 -0.484868 -0.459385 -0.446747 -0.413323 -0.389470 -0.376348 -0.371542 -0.360177 -0.345975 -0.280595 -0.274571 -0.060518 -0.032881 0.023691 0.038689 0.065175 0.070489 0.076693 0.098064 0.114222 0.122929 0.133306 0.140138 0.181521 0.194225 0.198579 0.219079 0.224650 0.227763 0.232449 0.236003 0.246251 0.254629 0.293462 0.298478 0.314649 0.315521 0.337164 0.347875 0.358401 0.369222 0.394941 0.395632 0.398533 0.412003 0.418031 0.419329 0.456344 0.475731 0.478191 0.480628 0.495474 0.497674 0.504908 0.558825 0.596724 0.620779 0.648934 0.656174 0.670233 0.684649 0.700628 0.753578 0.757829 0.886008 0.912120 1.155209 1.180460 1.217139 1.218867 1.227257 1.237184 1.254200 1.281611 1.282864 1.292875 1.305135 1.335081 1.366502 1.384040 1.421954 1.426936 1.430003 1.432147 1.434506 1.442866 1.466472 1.481375 1.483549 1.492223 1.511644 1.511868 1.516709 1.551819 1.594066 1.598130 1.607509 1.626134 1.729170 1.751588 1.753048 1.784134 1.790192 1.853871 1.858018 1.869299 1.888959 1.893677 1.899657 1.900609 1.949960 1.978374 1.994356 2.010971 2.084457 2.114737 2.150603 2.150906 2.162170 2.240115 2.258516 2.274563 2.277385 2.284677 2.307344 2.326722 2.328731 2.330890 2.361902 2.408127 2.477828 2.483564 2.486408 2.513192 2.579508 2.600351 2.634443 2.639862 2.657900 2.698265 2.777242 2.777899 2.949042 3.008883 3.016383 3.030800 3.060620 3.087719 3.128511 3.133738 3.181493 3.208217 3.317075 3.378799 3.513416 3.527534 3.780019 3.990235 21.274280 21.721506 21.803979 22.010901 22.048187 22.197818 22.350590 31.800351 22.022621 15.936888 15.927550 15.936306 15.936779 15.935450 15.936534 15.938368 2.205789 1.606760 1.670289 1.627488 1.618176 1.481080 1.241633 1.388712 1.462046 1.321716 1.233909 1.019696 1.708769 1.403814 1.789219 1.245359 1.515410 1.123880 1.271357 1.411694 1.292651 1.723589 0.676185 1.617664 0.605195 0.608745 0.682831 0.708859 0.568686 1.267298 0.704269 0.605329 0.874681 0.926617 0.584208 0.859356 0.721882 0.931252 0.717620 1.715214 1.103590 1.081534 0.874534 0.999167 0.977563 1.372214 1.284977 0.926076 1.559739 1.129140 1.102252 1.440544 1.023297 1.242229 1.496571 1.283724 1.052303 1.873623 1.618661 1.663765 1.301253 1.454043 1.299040 1.328859 1.467764 2.003743 1.918019 2.248864 2.360915 1.760511 1.321492 1.356116 1.948081 3.183896 2.806225 2.148358 2.623734 2.334369 2.228345 3.094315 2.320579 2.267831 3.061268 3.053445 2.737970 3.480114 2.947806 3.839289 3.698196 3.701127 3.839938 3.206313 3.332450 3.680604 3.498935 3.263992 3.539108 3.464206 3.742152 3.511627 3.126089 3.495632 3.844538 3.313370 2.755350 3.517724 3.201325 3.412551 3.422680 3.711837 3.673037 3.206732 2.934198 3.249102 3.014551 3.035327 3.280037 3.898163 2.925384 4.022236 2.922813 3.226587 4.173222 4.316724 3.937334 5.304838 5.219208 3.558057 4.539879 3.643280 5.536415 4.696682 3.545988 4.890322 3.595229 3.586838 3.535287 4.001114 4.180510 4.575636 3.863013 3.842979 3.803569 4.336987 3.941158 4.068255 4.441767 4.290934 4.269635 4.201898 4.094959 4.358431 4.324392 4.369223 4.434842 4.560067 4.485174 4.801705 4.663885 4.787042 4.801174 4.689419 5.055049 5.914199 5.714551 6.321062 54.848506 55.295251 55.368110 55.606245 55.643043 55.803391 55.976660 79.845173 3.230111946545D+02 68.312 -17.970 96.619 15.720 30.213 119.494 93.235 -26.415 133.537 22.897 42.495 165.581 (Enter /aplic/Gaussian/g16a03_iqtc05/g16/l716.exe) PT2519.100S 2021-07-19T12:24:56.000 -10.19766 -10.19542 -10.19534 -0.92330 -0.88452 -0.78959 -0.77361 -0.65849 -0.63218 -0.56930 -0.50749 -0.48487 -0.45938 -0.44675 -0.41332 -0.38947 -0.37635 -0.37154 -0.36018 -0.34598 -0.28059 -0.27457 -0.06052 -0.03288 0.02369 0.03869 0.06517 0.07049 0.07669 0.09806 0.11422 0.12293 0.13331 0.14014 0.18152 0.19423 0.19858 0.21908 0.22465 0.22776 0.23245 0.23600 0.24625 0.25463 0.29346 0.29848 0.31465 0.31552 0.33716 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1.11738 0.55767 0.55230 0.10194 0.40504 0.45309 0.47787 0.41952 0.38898 0.41549 0.13300 0.08017 0.11021 0.00861 0.00720 0.00892 0.00634 0.00699 0.85419 1.11749 0.55537 0.55241 0.10698 0.40923 0.46074 0.47121 0.42689 0.39724 0.41379 0.14256 0.07898 0.08608 0.00828 0.00716 0.00993 0.00618 0.00676 0.27742 0.46978 0.07364 0.00752 0.01198 0.00370 0.85419 1.11749 0.55537 0.55241 0.10697 0.40998 0.45083 0.48040 0.42459 0.42698 0.38636 0.13999 0.11222 0.05539 0.01057 0.00791 0.00943 0.00434 0.00604 0.27741 0.46971 0.07365 0.00808 0.00470 0.01042 0.85427 1.11741 0.55723 0.55506 0.10532 0.40979 0.45573 0.46995 0.40612 0.40642 0.41790 0.11953 0.09310 0.10125 0.00827 0.00652 0.00994 0.00685 0.00692 0.27811 0.47544 0.08492 0.00805 0.00472 0.01028 0.27812 0.47545 0.08490 0.00751 0.01184 0.00370 0.27836 0.47570 0.08197 0.00413 0.00729 0.01154 0.85601 1.11434 0.58519 0.55843 -0.00336 0.37672 0.43992 0.51930 0.40852 0.34852 0.27407 0.16792 0.16663 0.15516 0.01578 0.01192 0.01327 0.00482 0.00545 0.82015 1.15010 0.62252 0.85706 0.21325 0.42110 0.48014 0.55704 0.45476 0.46112 0.47126 0.20040 0.19789 0.19995 0.00928 0.00696 0.00775 0.00288 0.00311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C H C H C H H H C N -0.034105 -0.105015 -0.104990 -0.111470 0.155951 -0.111465 0.156027 -0.107588 0.138476 0.138481 0.141018 -0.018607 -0.136713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 12 13 C C C C C C C N -0.034105 0.050936 0.051037 0.027006 0.027016 0.033430 -0.018607 -0.136713 0.00000 9.09814062e-02 1.18235805e+00 1.77040607e+00 6.83118875e+01 -1.79700408e+01 9.66193517e+01 1.57197285e+01 3.02131116e+01 1.19493549e+02 -7.0713 -0.0003 0.0005 0.0006 4.5667 15.2937 143.4635 170.4364 389.7740 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 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 143.4615 170.4363 389.7739 406.2271 468.6808 569.2768 579.2561 641.9369 681.2693 769.3950 775.4689 860.7786 944.1552 986.0129 1002.1116 1019.0966 1051.4138 1111.8068 1198.5701 1209.4184 1221.6950 1321.5207 1361.0856 1479.7869 1525.9681 1615.5372 1641.3531 2341.1638 3178.7970 3188.4337 3195.9777 3204.5523 3207.7087 5.7971 6.6301 4.6251 2.9308 8.5734 4.5167 7.9085 6.8326 2.4572 1.5578 6.1327 1.2471 1.3500 1.3606 1.2436 6.2098 2.2539 1.6014 1.1210 1.3446 2.5990 4.5801 1.4701 2.1744 2.1495 5.1226 5.3303 12.6860 1.0871 1.0894 1.0929 1.0949 1.0981 0.0703 0.1135 0.4140 0.2850 1.1096 0.8624 1.5635 1.6589 0.6719 0.5433 2.1728 0.5444 0.7090 0.7794 0.7358 3.7998 1.4680 1.1663 0.9488 1.1588 2.2855 4.7128 1.6046 2.8053 2.9490 7.8773 8.4607 40.9674 6.4721 6.5250 6.5770 6.6249 6.6568 2.4833 6.1879 0.7482 0.0005 0.0005 19.6302 0.4955 0.2817 31.5039 73.1638 2.9500 0.0002 4.0880 0.0024 0.0321 0.4372 7.1427 7.1633 0.4266 4.1946 1.0823 3.6803 1.2996 9.9918 10.3047 1.2813 4.2728 88.0187 0.1023 3.8404 8.5559 6.5391 3.1063 -0.23 -0.16 0.12 -0.18 -0.12 0.09 -0.18 -0.12 0.09 0.05 0.03 -0.03 -0.24 -0.16 0.12 0.05 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