Gaussian 09 GINC-G12NODES1 G1JESUS Title Card Required ES64L-G09RevD.01 29-Jun-2021 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p optfreq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 96.0856 0 1 AuxInfo=1/0/N:13,12,6,1,5,2,4,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14nC3C3C3C3C3C3HHHHHC2C2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;/rC:-2.5785,.2899,0;-1.1833,.2899,0;-.4858,1.4976,0;-1.1835,2.7061,-.0012;-2.5783,2.706,-.0017;-3.2759,1.4978,-.0007;-3.1283,-.6625,.0004;-.6338,-.6627,.0013;-.6333,3.6583,-.0013;-3.1284,3.6583,-.0026;-4.3755,1.498,-.0009;1.0542,1.4977,.0009;2.2554,1.4978,.0016;3.3254,1.4979,.0022; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2089929.1.iqtc06.q/Gau-105849.inp" -scrdir="/scratch/2089929.1.iqtc06.q/" mem=8GB nprocshared=4 #p opt freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 1 1 1 12 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.54 1.3948 1.0997 1.3951 1.0998 1.0996 1.2012 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 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 A21 A22 3 12 3 12 12 13 12 13 13 14 13 14 9 9 9 9 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 6 10 6 10 1 11 1 11 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 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 70 100 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. NBasis= 124 RedAO= T EigKep= 3.75D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Berny optimization. local minimum Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.02152 0.02153 0.02154 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02987 0.04754 0.08782 0.15050 0.15897 0.16000 0.16000 0.16005 0.19027 0.21279 0.22005 0.25101 0.25347 0.32993 0.33712 0.33718 0.33719 0.33869 0.37228 0.42111 0.42135 0.45509 0.46319 0.46462 0.47756 1.02613 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63286 2.64126 2.05340 2.66198 2.05193 2.66202 2.70250 2.63283 2.05193 2.64129 2.05340 2.05352 2.28780 2.01832 2.09933 2.08765 2.09621 2.09801 2.10230 2.08288 2.07975 2.10173 2.10170 2.09801 2.08286 2.10232 2.09933 2.08767 2.09619 2.09194 2.09563 2.09561 3.14158 3.14157 3.14168 3.14233 0.00001 3.14157 -3.14156 0.00000 0.00000 3.14159 3.14157 -0.00003 0.00000 3.14156 -3.14157 0.00000 -0.00001 -3.14158 -3.14158 0.00004 0.00003 -3.14157 3.14159 -0.00001 -0.00002 3.14158 3.14157 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 -0.00003 -0.00002 0.00005 -0.00003 0.00006 0.00007 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00008 -0.00003 -0.00004 0.00000 0.00002 -0.00004 -0.00031 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00002 -0.00009 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00004 -0.00007 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00009 0.00005 -0.00010 0.00004 0.00006 0.00001 0.00001 -0.00019 -0.00155 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00023 -0.00186 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.63285 2.64127 2.05341 2.66197 2.05192 2.66199 2.70257 2.63284 2.05192 2.64129 2.05341 2.05351 2.28780 2.01832 2.09934 2.08762 2.09622 2.09800 2.10229 2.08289 2.07977 2.10172 2.10170 2.09800 2.08288 2.10230 2.09934 2.08763 2.09621 2.09192 2.09564 2.09563 3.14159 3.14159 3.14146 3.14047 0.00000 3.14157 -3.14157 0.00001 0.00001 -3.14159 3.14157 -0.00002 0.00001 3.14159 -3.14156 0.00001 -0.00003 -3.14158 3.14158 0.00003 0.00004 -3.14156 3.14159 -0.00001 -0.00002 3.14157 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001711 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.953510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3932 1.3977 1.0866 1.4087 1.0858 1.4087 1.4301 1.3932 1.0858 1.3977 1.0866 1.0867 1.2107 1.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 120.2828 119.6133 120.1038 120.2069 120.4529 119.3402 119.1612 120.4203 120.4185 120.2068 119.3391 120.4541 120.2828 119.6145 120.1027 119.8595 120.0708 120.0697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 3 12 3 12 13 12 13 14 13 9 9 9 -1 -1 -2 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9985 180.0053 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 6 10 6 10 1 11 1 0.0005 179.9989 -179.9982 0.0002 0.0003 -180.0002 179.999 -0.0015 -0.0002 179.9984 -179.9986 0.0 -0.0008 -179.999 180.0006 0.0024 0.0016 -179.9985 179.9998 -0.0003 -0.0013 179.9991 179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 5 6 12 13 7 8 9 10 11 14 6-31G* 0.10000e-02 0.10000e-05 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 14 14 14 1.00e+00 60 F Grimme-D3 -0.0070030578 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:13,12,6,1,5,2,4,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14nC3C3C3C3C3C3HHHHHC2C2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;/rC:-2.5785,.2899,0;-1.1833,.2899,0;-.4858,1.4976,0;-1.1835,2.7061,-.0012;-2.5783,2.706,-.0017;-3.2759,1.4978,-.0007;-3.1283,-.6625,.0004;-.6338,-.6627,.0013;-.6333,3.6583,-.0013;-3.1284,3.6583,-.0026;-4.3755,1.498,-.0009;1.0542,1.4977,.0009;2.2554,1.4978,.0016;3.3254,1.4979,.0022; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 4.320917 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.989362 2.495147 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320704 4.320988 2.494420 0.000000 3.828241 2.542737 1.540000 2.543093 3.828178 4.330080 4.707369 2.741654 2.741430 4.707691 5.429684 0.000000 4.982541 3.644731 2.741200 3.644960 4.982397 5.531280 5.800906 3.607665 3.607199 5.801133 6.630884 1.201200 0.000000 6.026221 4.667767 3.811200 4.667933 6.026033 6.601280 6.805643 4.510370 4.509786 6.805809 7.700884 2.271200 1.070000 0.000000 5.6865080 1.4715924 1.1690563 -10.18900 -10.18869 -10.17663 -0.86087 -0.77093 -0.74792 -0.72624 -0.61181 -0.60628 -0.54187 -0.51015 -0.46544 -0.45376 -0.43066 -0.42158 -0.37744 -0.35396 -0.34815 -0.30199 -0.27763 -0.25537 -0.23891 -0.02211 -0.00429 0.05803 0.08745 0.08981 0.13101 0.14290 0.15300 0.17703 0.18533 0.19282 0.22175 0.30119 0.30495 0.32071 0.34706 0.45043 0.46176 0.50818 0.52161 0.54163 0.54963 0.55173 0.56417 0.57206 0.59351 0.59364 0.60583 0.61784 0.62127 0.65979 0.67243 0.67338 0.74762 0.75364 0.78043 0.80784 0.81340 0.83032 0.83115 0.85985 0.86959 0.90393 0.92528 0.95298 1.00832 1.07655 1.12399 1.12437 1.18096 1.18916 1.19879 1.24807 1.28845 1.33505 1.41226 1.43215 1.43370 1.46878 1.48960 1.50696 1.55353 1.55814 1.57457 1.72158 1.74761 1.80117 1.80941 1.88315 1.91024 1.94223 1.95489 1.96520 2.05505 2.05615 2.12276 2.14391 2.14763 2.16088 2.17461 2.28786 2.30285 2.30454 2.44290 2.47689 2.56787 2.57531 2.65200 2.68355 2.70822 2.73121 2.73392 2.79120 2.84015 3.08878 3.30825 3.50188 -0.9104 -0.0002 0.0003 0.9104 -34.7122 -40.9998 -49.6124 -1.3623 0.0057 -0.0056 7.0626 0.7750 -7.8376 -1.3623 0.0057 -0.0056 134.1807 -184.2396 0.0199 33.1669 -51.9908 0.0131 51.1210 -74.3132 -0.0138 0.0204 -1041.6103 -822.7281 -51.3481 200.9790 -0.1134 155.1738 0.0207 -0.2523 0.1157 -317.8841 -243.0522 -175.2268 0.0113 -0.0188 76.5776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:13,12,6,1,5,2,4,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14nC3C3C3C3C3C3HHHHHC2C2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;/rC:-2.561,.2883,0;-1.1678,.2831,.0007;-.4545,1.4978,.0003;-1.1677,2.7126,-.0008;-2.5609,2.7075,-.0015;-3.2613,1.4979,-.0011;-3.1015,-.6543,.0004;-.621,-.655,.0016;-.6208,3.6507,-.0012;-3.1013,3.6502,-.0024;-4.348,1.498,-.0016;.9756,1.4978,.001;2.1863,1.4978,.0015;3.2543,1.4978,.0015; 0.000000 1.393249 0.000000 2.429063 1.408661 0.000000 2.796163 2.429510 1.408678 0.000000 2.419173 2.796164 2.429065 1.393235 0.000000 1.397693 2.420465 2.806813 2.420465 1.397708 0.000000 1.086614 2.148969 3.411517 3.882777 3.405020 2.158193 0.000000 2.157238 1.085833 2.159241 3.411697 3.881981 3.406830 2.480540 0.000000 3.881980 3.411686 2.159244 1.085832 2.157238 3.406840 4.968591 4.305645 0.000000 3.405010 3.882778 3.411530 2.148969 1.086614 2.158194 4.304527 4.968592 2.480565 0.000000 2.157893 3.404352 3.893489 3.404341 2.157894 1.086676 2.487206 4.304182 4.304182 2.487184 0.000000 3.737721 2.463653 1.430102 2.463646 3.737705 4.236914 4.610259 2.680206 2.680166 4.610251 5.323591 0.000000 4.898925 3.567217 2.640755 3.567193 4.898896 5.447567 5.708943 3.537641 3.537570 5.708917 6.534244 1.210653 0.000000 5.939772 4.585888 3.708804 4.585843 5.939725 6.515617 6.710291 4.433081 4.432967 6.710236 7.602293 2.278703 1.068050 0.000000 5.6651573 1.5249446 1.2015200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 14 MxSgA2= 14. 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. NBasis= 124 RedAO= T EigKep= 3.22D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 14 MxSgA2= 14. 1 -3.58170788e-01 -8.26784502e-05 1.05284249e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 6 6 1 -0.003259663 -0.007646146 -0.000015359 0.002012039 -0.016411781 0.000123816 0.060588810 0.000399285 -0.000023924 0.002407287 0.015974178 0.000031880 -0.003506167 0.007654671 0.000014022 -0.011159176 0.000108284 -0.000056536 0.004964921 0.007235293 0.000001194 -0.003981241 0.008370993 -0.000046896 -0.004042928 -0.008363110 -0.000016668 0.005028779 -0.007303314 0.000015461 0.008417689 -0.000008660 0.000006781 -0.074458137 -0.000012847 -0.000045335 0.018421658 0.000003159 0.000012565 -0.001433871 -0.000000007 -0.000001002 0.074458137 0.016001630 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -308.402739020028 -308.402795807315 -0.000056787288 -308.402796668608 -0.000000861293 -308.402796721092 -0.000000052484 -308.402796839407 -0.000000118314 -308.402796842975 -0.000000003569 -308.402796844114 -0.000000001139 -308.402796844170 -0.000000000056 -308.402796844176 -0.000000000006 -308.402796844 9 3.063605795133e+02 -1.311472203191e+03 3.984655680029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=34912776. IVT= 72434 IEndB= 72434 NGot= 1073741824 MDV= 1043634266 LenX= 1043634266 LenY= 1043616401 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT587.900S Tue Jun 29 22:35:44 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C C H -0.146497 -0.145970 0.025452 -0.145891 -0.146532 -0.129609 0.150139 0.157719 0.157733 0.150132 0.147435 0.293869 -0.588252 0.220271 0.00000 -10.18673 -10.18594 -10.17795 -0.86024 -0.77955 -0.74773 -0.72217 -0.62171 -0.60668 -0.54538 -0.51053 -0.47479 -0.45357 -0.43252 -0.42234 -0.37836 -0.35715 -0.34879 -0.30669 -0.27388 -0.25478 -0.23147 -0.02841 -0.00316 0.05479 0.09315 0.09723 0.13375 0.14697 0.15993 0.18240 0.18815 0.19636 0.25085 0.30439 0.30747 0.33865 0.34704 0.44839 0.46392 0.50853 0.51181 0.54147 0.54363 0.54918 0.56947 0.57320 0.59311 0.59448 0.60756 0.62159 0.62180 0.66051 0.67423 0.68391 0.75163 0.75862 0.78018 0.81001 0.81930 0.83853 0.84152 0.86998 0.90072 0.91034 0.93385 0.95330 1.00594 1.06853 1.12432 1.12509 1.18317 1.20591 1.21383 1.24758 1.29666 1.32306 1.41902 1.43212 1.44064 1.46368 1.48831 1.50672 1.55939 1.56647 1.58035 1.72983 1.78214 1.79785 1.81897 1.90163 1.92425 1.93163 1.96603 1.97099 2.04619 2.05672 2.11682 2.14345 2.15012 2.16278 2.23131 2.28034 2.30036 2.30543 2.45317 2.47159 2.57419 2.58482 2.64647 2.71715 2.73178 2.73586 2.75607 2.81469 2.86591 3.14641 3.33606 3.52941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C C H -0.144453 -0.143397 0.009521 -0.143394 -0.144454 -0.130668 0.148534 0.154796 0.154796 0.148534 0.147274 0.339659 -0.619448 0.222699 0.00000 -3.20024415e-01 2.49389381e-05 -3.80979078e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8134 0.0001 -0.0010 0.8134 -34.9221 -41.0405 -49.4739 -1.2183 0.0043 -0.0069 6.8901 0.7716 -7.6617 -1.2183 0.0043 -0.0069 133.8909 -184.4193 0.0045 33.8806 -52.3082 -0.0088 51.2230 -74.1051 -0.0205 0.0166 -1020.5519 -824.3796 -51.1725 200.5552 -0.1080 157.7213 0.0020 -0.2397 0.0959 -314.0076 -237.1039 -174.8110 -0.0150 -0.0241 76.7281 0 -308.4027968 3.379E-9 7.618E-6 5.1226298,0.5736896,-5.6963194,-0.9058073,0.003211,-0.0051487 C01 [X(C8H6)] -0.3200244 0.0000249 -0.000381 0.000003757 -0.000001955 -0.000001297 0.000002575 -0.000009977 0.000001015 -0.000029228 0.000008337 0.000006776 0.000013827 0.000001694 0.000001539 -0.000007427 -0.000004580 0.000000047 -0.000010894 0.000006579 -0.000000405 0.000003043 -0.000000772 -0.000001010 -0.000005207 0.000002267 -0.000000601 -0.000006627 -0.000001339 0.000001163 0.000004466 0.000001491 0.000000656 0.000007400 -0.000000844 0.000000208 0.000019980 -0.000001085 -0.000007128 0.000004606 0.000000934 -0.000011951 -0.000000271 -0.000000751 0.000010988 96.0856 AuxInfo=1/0/N:13,12,6,1,5,2,4,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14nC3C3C3C3C3C3HHHHHC2C2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;/rC:-2.561,.2883,0;-1.1678,.2831,.0007;-.4545,1.4978,.0003;-1.1677,2.7126,-.0008;-2.5609,2.7075,-.0015;-3.2613,1.4979,-.0011;-3.1015,-.6543,.0004;-.621,-.655,.0016;-.6208,3.6507,-.0012;-3.1013,3.6502,-.0024;-4.348,1.498,-.0016;.9756,1.4978,.001;2.1863,1.4978,.0015;3.2543,1.4978,.0015; Gaussian 09 GINC-G12NODES1 G1JESUS Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:13,12,6,1,5,2,4,3/E:(4,5)(6,7)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:14nC3C3C3C3C3C3HHHHHC2C2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;/rC:-2.561,.2883,0;-1.1678,.2831,.0007;-.4545,1.4978,.0003;-1.1677,2.7126,-.0008;-2.5609,2.7075,-.0015;-3.2613,1.4979,-.0011;-3.1015,-.6543,.0004;-.621,-.655,.0016;-.6208,3.6507,-.0012;-3.1013,3.6502,-.0024;-4.348,1.498,-.0016;.9756,1.4978,.001;2.1863,1.4978,.0015;3.2543,1.4978,.0015; Title Card Required Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 1 1 1 12 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2089929.1.iqtc06.q/Gau-105850.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3932 1.3977 1.0866 1.4087 1.0858 1.4087 1.4301 1.3932 1.0858 1.3977 1.0866 1.0867 1.2107 1.068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 120.2828 119.6133 120.1038 120.2069 120.4529 119.3402 119.1612 120.4203 120.4185 120.2068 119.3391 120.4541 120.2828 119.6145 120.1027 119.8595 120.0708 120.0697 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 A21 A22 3 12 3 12 12 13 12 13 13 14 13 14 9 9 9 9 -1 -1 -2 -2 179.9994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9985 180.0053 180.0424 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 6 10 6 10 1 11 1 11 0.0005 179.9989 -179.9982 0.0002 0.0003 179.9998 179.999 -0.0015 -0.0002 179.9984 -179.9986 0.0 -0.0008 -179.999 -179.9994 0.0024 0.0016 -179.9985 179.9998 -0.0003 -0.0013 179.9991 179.9988 -0.0008 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 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.01360 0.01698 0.01726 0.01858 0.02382 0.02394 0.02674 0.02766 0.02828 0.03197 0.03800 0.07056 0.09634 0.11133 0.11689 0.12088 0.12502 0.12972 0.16833 0.19367 0.19462 0.19478 0.29164 0.35603 0.36046 0.36321 0.36364 0.36387 0.37002 0.41371 0.42167 0.43199 0.46516 0.47276 0.51329 1.09037 Angle between quadratic step and forces= 57.62 degrees. 1 2 0.00011582 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63286 2.64126 2.05340 2.66198 2.05193 2.66202 2.70250 2.63283 2.05193 2.64129 2.05340 2.05352 2.28780 2.01832 2.09933 2.08765 2.09621 2.09801 2.10230 2.08288 2.07975 2.10173 2.10170 2.09801 2.08286 2.10232 2.09933 2.08767 2.09619 2.09194 2.09563 2.09561 3.14158 3.14157 3.14168 3.14233 0.00001 3.14157 -3.14156 0.00000 0.00000 3.14159 3.14157 -0.00003 0.00000 3.14156 -3.14157 0.00000 -0.00001 -3.14158 -3.14158 0.00004 0.00003 -3.14157 3.14159 -0.00001 -0.00002 3.14158 3.14157 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00009 -0.00073 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00009 -0.00073 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 2.63285 2.64127 2.05340 2.66199 2.05191 2.66199 2.70257 2.63285 2.05191 2.64127 2.05340 2.05350 2.28781 2.01832 2.09934 2.08762 2.09622 2.09800 2.10228 2.08291 2.07976 2.10171 2.10171 2.09800 2.08291 2.10228 2.09934 2.08762 2.09622 2.09193 2.09563 2.09563 3.14159 3.14159 3.14159 3.14161 0.00000 3.14157 -3.14157 0.00000 0.00000 3.14159 3.14157 -0.00002 0.00001 3.14157 -3.14156 0.00000 -0.00003 -3.14158 -3.14159 0.00004 0.00003 -3.14156 3.14159 -0.00001 -0.00002 3.14158 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000673 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.485234e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 13 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3932 1.3977 1.0866 1.4087 1.0858 1.4087 1.4301 1.3932 1.0858 1.3977 1.0866 1.0867 1.2107 1.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 120.2828 119.6133 120.1038 120.2069 120.4529 119.3402 119.1612 120.4203 120.4185 120.2068 119.3391 120.4541 120.2828 119.6145 120.1027 119.8595 120.0708 120.0697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 3 12 3 12 13 12 13 14 13 9 9 9 -1 -1 -2 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9985 180.0053 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 6 10 6 10 1 11 1 0.0005 179.9989 -179.9982 0.0002 0.0003 179.9998 179.999 -0.0015 -0.0002 179.9984 -179.9986 0.0 -0.0008 -179.999 -179.9994 0.0024 0.0016 -179.9985 179.9998 -0.0003 -0.0013 179.9991 179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0070951020 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.393249 0.000000 2.429063 1.408661 0.000000 2.796163 2.429510 1.408678 0.000000 2.419173 2.796164 2.429065 1.393235 0.000000 1.397693 2.420465 2.806813 2.420465 1.397708 0.000000 1.086614 2.148969 3.411517 3.882777 3.405020 2.158193 0.000000 2.157238 1.085833 2.159241 3.411697 3.881981 3.406830 2.480540 0.000000 3.881980 3.411686 2.159244 1.085832 2.157238 3.406840 4.968591 4.305645 0.000000 3.405010 3.882778 3.411530 2.148969 1.086614 2.158194 4.304527 4.968592 2.480565 0.000000 2.157893 3.404352 3.893489 3.404341 2.157894 1.086676 2.487206 4.304182 4.304182 2.487184 0.000000 3.737721 2.463653 1.430102 2.463646 3.737705 4.236914 4.610259 2.680206 2.680166 4.610251 5.323591 0.000000 4.898925 3.567217 2.640755 3.567193 4.898896 5.447567 5.708943 3.537641 3.537570 5.708917 6.534244 1.210653 0.000000 5.939772 4.585888 3.708804 4.585843 5.939725 6.515617 6.710291 4.433081 4.432967 6.710236 7.602293 2.278703 1.068050 0.000000 5.6651573 1.5249446 1.2015200 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. NBasis= 124 RedAO= T EigKep= 3.22D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -308.402796844177 -308.402796844 1 3.063605796832e+02 -1.311472203884e+03 3.984655685251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=34912776. IVT= 72434 IEndB= 72434 NGot= 1073741824 MDV= 1043634266 LenX= 1043634266 LenY= 1043616401 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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. MDV= 1073741556 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=35144577. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.82D-13 2.22D-08 XBig12= 1.95D+02 1.08D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.82D-13 2.22D-08 XBig12= 2.44D+01 1.27D+00. 42 vectors produced by pass 2 Test12= 5.82D-13 2.22D-08 XBig12= 4.61D-01 1.75D-01. 42 vectors produced by pass 3 Test12= 5.82D-13 2.22D-08 XBig12= 9.29D-04 1.11D-02. 41 vectors produced by pass 4 Test12= 5.82D-13 2.22D-08 XBig12= 2.41D-06 2.63D-04. 13 vectors produced by pass 5 Test12= 5.82D-13 2.22D-08 XBig12= 2.08D-09 5.96D-06. 2 vectors produced by pass 6 Test12= 5.82D-13 2.22D-08 XBig12= 1.47D-12 1.98D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.268 -0.001 89.848 0.060 -0.039 28.954 216.496 -0.001 126.389 0.085 -0.055 39.473 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT594.500S Tue Jun 29 22:38:15 2021 -10.18673 -10.18594 -10.17795 -0.86024 -0.77955 -0.74773 -0.72217 -0.62171 -0.60668 -0.54538 -0.51053 -0.47479 -0.45357 -0.43252 -0.42234 -0.37836 -0.35715 -0.34879 -0.30669 -0.27388 -0.25478 -0.23147 -0.02841 -0.00316 0.05479 0.09315 0.09723 0.13375 0.14697 0.15993 0.18240 0.18815 0.19636 0.25085 0.30439 0.30747 0.33865 0.34704 0.44839 0.46392 0.50853 0.51181 0.54147 0.54363 0.54918 0.56947 0.57320 0.59311 0.59448 0.60756 0.62159 0.62180 0.66051 0.67423 0.68391 0.75163 0.75862 0.78018 0.81001 0.81930 0.83853 0.84152 0.86998 0.90072 0.91034 0.93385 0.95330 1.00594 1.06853 1.12432 1.12509 1.18317 1.20591 1.21383 1.24758 1.29666 1.32306 1.41902 1.43212 1.44064 1.46368 1.48831 1.50672 1.55939 1.56647 1.58035 1.72983 1.78214 1.79785 1.81897 1.90163 1.92425 1.93163 1.96603 1.97099 2.04619 2.05672 2.11682 2.14345 2.15012 2.16278 2.23131 2.28034 2.30036 2.30543 2.45317 2.47159 2.57419 2.58482 2.64647 2.71715 2.73178 2.73586 2.75607 2.81469 2.86591 3.14641 3.33606 3.52941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C C H -0.144453 -0.143396 0.009521 -0.143394 -0.144454 -0.130668 0.148534 0.154796 0.154796 0.148534 0.147274 0.339659 -0.619448 0.222699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 C C C C C C C C 0.004081 0.011400 0.009521 0.011403 0.004080 0.016606 0.339659 -0.396749 0.00000 -3.20024147e-01 2.41984813e-05 -3.80977165e-04 1.56267526e+02 -1.23767542e-03 8.98481869e+01 5.95443288e-02 -3.88316561e-02 2.89537132e+01 -8.5828 -0.0010 -0.0009 -0.0008 21.1045 48.7772 144.0432 159.9994 382.0867 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 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 144.0399 159.9938 382.0860 412.8652 472.7025 538.7290 556.7730 591.4212 634.6852 645.2038 707.3060 777.7830 778.5519 859.9420 936.0926 974.2871 1004.0312 1015.2918 1056.9505 1114.0927 1198.4468 1215.6636 1231.1044 1331.2889 1365.9635 1488.0174 1538.5001 1628.7352 1658.6483 2222.4389 3190.3254 3199.0422 3209.0397 3216.8160 3221.5219 3479.1771 4.0728 3.9373 4.2473 2.9816 7.1046 7.0797 3.7460 1.2387 5.2510 1.2707 1.9544 5.7396 1.7601 1.2476 1.3940 1.3503 1.2656 6.2339 2.2538 1.5934 1.0982 1.1601 3.5258 3.2125 1.7308 2.2233 2.1743 5.1551 5.4359 6.0968 1.0856 1.0886 1.0923 1.0946 1.0979 1.1590 0.0498 0.0594 0.3653 0.2994 0.9353 1.2106 0.6842 0.2553 1.2463 0.3117 0.5761 2.0457 0.6286 0.5436 0.7197 0.7552 0.7517 3.7861 1.4834 1.1653 0.9293 1.0101 3.1485 3.3546 1.9027 2.9004 3.0323 8.0573 8.8111 17.7424 6.5102 6.5638 6.6271 6.6739 6.7134 8.2659 1.2076 0.7272 1.6037 0.0000 0.4676 1.6217 22.5547 38.2982 2.5049 51.0473 25.0883 4.1597 49.8614 0.0000 4.0689 0.0000 0.1094 0.1485 4.9674 5.9087 0.0104 0.0038 1.5671 0.1480 0.4976 6.2465 19.3354 1.6291 1.6729 4.9107 0.4415 5.9010 22.8556 29.2091 8.4241 121.5997 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 0.24 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 -0.15 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 0.08 0.00 0.00 -0.29 0.00 0.00 -0.56 -0.11 0.03 0.00 -0.11 -0.12 0.00 0.00 -0.19 0.00 0.11 -0.12 0.00 0.11 0.03 0.00 0.00 0.09 0.00 -0.21 0.08 0.00 -0.21 -0.18 0.00 0.21 -0.18 0.00 0.21 0.08 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 0.36 0.00 0.00 0.66 0.00 0.00 0.00 0.10 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 0.16 0.00 0.00 0.10 0.00 0.00 -0.22 0.00 0.00 0.21 0.00 0.00 0.30 0.00 0.00 0.31 0.00 0.00 0.21 0.00 0.00 -0.49 0.00 0.00 -0.37 0.00 0.00 0.14 0.00 0.00 0.44 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 -0.46 0.00 0.00 0.46 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.11 0.00 0.11 -0.13 0.00 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