Gaussian 09 GINC-KIMIK2120 DGARAY Auto-generated custom job for peroxyform_NitroBenzene EM64L-G09RevD.01 11-Feb-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) 48 48 C1[X(C5H10O3)] C1[X(C5H10O3)] RwB97XD 6-311G(d,p) FOpt #p opt=(maxstep=5) freq WB97XD 6-311G(d,p) scrf(smd,solvent=NitroBenzene) 108.0517 0 1 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6319.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB chk=peroxyform_NitroBenzene.chk #p opt=(maxstep=5) freq WB97XD 6-311G(d,p) scrf(smd,solvent=NitroBenze 1/8=5,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=143,74=-58/1,2,3 4//1 5/5=2,38=5,53=143/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=143,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=143/2 7//1,2,3,16 1/8=5,14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Auto-generated custom job for peroxyform_NitroBenzene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 18 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.1915 1.3475 1.0999 1.4229 1.4562 1.5235 1.5228 1.5234 1.0926 1.0922 1.0927 1.092 1.0931 1.0929 1.0929 1.093 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 18 18 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 127.3676 126.3666 106.2632 112.2361 109.6892 101.0457 110.6428 109.9774 111.2628 111.4602 111.9507 110.8503 109.1818 110.8218 108.5023 108.9975 108.4228 110.6739 111.5034 109.3209 108.9419 108.6478 107.6632 110.4981 109.6116 111.1856 108.4728 108.8808 108.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 18 1 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 18 4 5 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2.3257 179.4332 -177.1075 -113.3276 -178.9529 63.1178 -61.075 -61.9246 178.6007 59.2416 55.5525 -63.9221 176.7187 -178.7174 61.8079 -57.5513 53.9264 -67.5116 173.5602 -57.5606 -178.9985 62.0732 176.9823 55.5443 -63.384 -53.2127 -172.7054 67.8124 58.0071 -61.4855 179.0322 -176.6443 63.8631 -55.6192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 5.00e-02 1.00e-07 1.00e-06 90 108 0.10000e-02 0.10000e-05 F 412.7769134599 204 336 212 32 32 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 18 18 18 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. NBasis= 204 RedAO= T EigKep= 2.26D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00454 0.00475 0.01279 0.02235 0.02825 0.03413 0.04486 0.05557 0.05602 0.05621 0.05762 0.05783 0.05806 0.06446 0.08476 0.15378 0.15879 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16094 0.16950 0.17192 0.24289 0.26579 0.29929 0.29992 0.30391 0.32157 0.33348 0.34418 0.34471 0.34476 0.34488 0.34499 0.34523 0.34556 0.34673 0.34767 0.37693 0.44534 0.55812 1.02993 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.25085 2.54598 2.07914 2.68938 2.75076 2.87902 2.87759 2.87888 2.06456 2.06399 2.06490 2.06338 2.06564 2.06530 2.06527 2.06544 2.06338 2.22497 2.20399 1.85418 1.95813 1.91404 1.76387 1.93170 1.91994 1.94144 1.94523 1.95323 1.93481 1.90605 1.93430 1.89369 1.90192 1.89215 1.93170 1.94638 1.90828 1.90126 1.89634 1.87848 1.92901 1.91365 1.94051 1.89309 1.89957 1.88689 0.04004 3.13094 -3.09090 -1.98038 -3.12909 1.09596 -1.07151 -1.08186 3.11578 1.03246 0.96918 -1.11636 3.08350 -3.12094 1.07670 -1.00662 0.93885 -1.18072 3.02718 -1.00741 -3.12698 1.08091 3.08716 0.96759 -1.10770 -0.93043 -3.01646 1.18118 1.01129 -1.07475 3.12290 -3.08538 1.11177 -0.97377 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00001 0.00020 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00006 -0.00010 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00021 0.00044 -0.00022 -0.00009 -0.00025 -0.00023 -0.00029 -0.00052 -0.00055 -0.00050 -0.00050 -0.00053 -0.00048 -0.00052 -0.00055 -0.00051 -0.00029 -0.00028 -0.00032 -0.00025 -0.00024 -0.00028 -0.00021 -0.00020 -0.00024 -0.00031 -0.00030 -0.00030 -0.00035 -0.00034 -0.00034 -0.00039 -0.00038 -0.00038 0.00003 0.00000 -0.00002 0.00005 -0.00011 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00003 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00024 0.00048 -0.00024 0.00012 -0.00027 -0.00025 -0.00029 -0.00051 -0.00054 -0.00050 -0.00049 -0.00052 -0.00048 -0.00052 -0.00055 -0.00051 -0.00028 -0.00027 -0.00031 -0.00026 -0.00024 -0.00028 -0.00022 -0.00021 -0.00025 -0.00033 -0.00033 -0.00032 -0.00035 -0.00036 -0.00035 -0.00039 -0.00039 -0.00039 2.25088 2.54597 2.07913 2.68943 2.75065 2.87903 2.87761 2.87889 2.06456 2.06399 2.06490 2.06338 2.06564 2.06530 2.06528 2.06543 2.06338 2.22498 2.20402 1.85414 1.95812 1.91401 1.76384 1.93174 1.91997 1.94142 1.94522 1.95323 1.93483 1.90601 1.93428 1.89372 1.90192 1.89214 1.93169 1.94641 1.90826 1.90125 1.89634 1.87851 1.92901 1.91365 1.94049 1.89309 1.89959 1.88690 0.04028 3.13142 -3.09114 -1.98026 -3.12936 1.09571 -1.07180 -1.08236 3.11524 1.03196 0.96869 -1.11688 3.08302 -3.12146 1.07615 -1.00713 0.93857 -1.18099 3.02687 -1.00766 -3.12722 1.08063 3.08694 0.96739 -1.10795 -0.93075 -3.01679 1.18086 1.01093 -1.07510 3.12254 -3.08577 1.11138 -0.97416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.001051 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.772763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 18 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.1911 1.3473 1.1002 1.4232 1.4556 1.5235 1.5228 1.5234 1.0925 1.0922 1.0927 1.0919 1.0931 1.0929 1.0929 1.093 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 18 18 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 127.4812 126.2792 106.2365 112.1925 109.6664 101.0626 110.6782 110.0047 111.2361 111.4537 111.9118 110.8564 109.2084 110.827 108.5004 108.9719 108.412 110.6785 111.5193 109.3363 108.9343 108.6525 107.629 110.5241 109.6443 111.1829 108.466 108.8376 108.1107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 18 1 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 1 1 1 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 18 4 5 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 2.2941 179.3896 -177.0955 -113.4674 -179.2836 62.7939 -61.3931 -61.9858 178.5213 59.1555 55.53 -63.9629 176.6714 -178.8166 61.6905 -57.6752 53.7923 -67.65 173.4444 -57.7203 -179.1626 61.9318 176.8814 55.4391 -63.4665 -53.3096 -172.8306 67.6767 57.9424 -61.5785 178.9287 -176.7792 63.6999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0103769656 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection NitroBenzene 34.809000 2.421758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.191537 0.000000 1.347518 2.276960 0.000000 2.300345 2.635656 1.422893 0.000000 3.265432 3.570178 2.354004 1.456199 0.000000 4.415041 4.432184 3.605336 2.300401 1.523550 0.000000 3.271336 3.376019 2.865641 2.450053 1.522754 2.514489 0.000000 4.030145 4.673270 2.832211 2.440694 1.523378 2.517963 2.524625 0.000000 4.405153 4.129339 3.892681 2.552233 2.167905 1.092556 2.737079 3.470819 0.000000 5.283382 5.312612 4.458963 3.275109 2.146540 1.092215 2.778199 2.764904 1.773129 0.000000 4.814972 4.925674 3.863401 2.528448 2.167656 1.092699 3.467442 2.756224 1.779022 1.772359 0.000000 3.228686 2.939079 3.194474 2.669369 2.164542 2.749352 1.091959 3.473082 2.518519 3.127327 3.742787 0.000000 2.891437 3.226516 2.626507 2.787296 2.175735 3.473891 1.093068 2.760280 3.748542 3.778465 4.315649 1.778221 0.000000 4.346246 4.436983 3.875301 3.385683 2.148132 2.765191 1.092907 2.788464 3.083834 2.580678 3.774909 1.774825 1.764706 0.000000 4.452324 5.137392 3.137337 2.649593 2.163622 2.754856 3.472296 1.092940 3.755605 3.109697 2.541260 4.304060 3.755944 3.792508 0.000000 4.965733 5.525213 3.853075 3.380746 2.152417 2.769030 2.796867 1.092952 3.772006 2.566524 3.108254 3.798951 3.131162 2.616038 1.773710 0.000000 3.728510 4.569427 2.584055 2.773418 2.171474 3.472973 2.755643 1.091935 4.313439 3.766434 3.760630 3.752289 2.540103 3.119154 1.777420 1.768931 0.000000 1.099857 2.045383 1.963569 3.231224 4.110334 5.385799 4.040802 4.595945 5.464052 6.208195 5.753733 4.115457 3.410449 5.056221 5.005666 5.529021 4.052572 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 3.5698452 1.3906501 1.2968054 -19.34050 -19.30932 -19.24224 -10.41520 -10.34717 -10.26868 -10.26493 -10.26434 -1.27323 -1.16126 -1.05405 -0.89211 -0.79143 -0.78735 -0.73062 -0.64154 -0.62346 -0.58569 -0.58013 -0.54135 -0.52663 -0.51826 -0.49309 -0.47181 -0.46556 -0.45804 -0.44649 -0.43287 -0.41596 -0.39802 -0.37580 -0.36156 0.07989 0.09722 0.13100 0.16492 0.16869 0.18034 0.19121 0.19406 0.20051 0.23710 0.23840 0.25475 0.26015 0.26625 0.28960 0.31124 0.31386 0.33963 0.36235 0.37359 0.41663 0.46255 0.47208 0.48827 0.49538 0.51085 0.53577 0.54404 0.56463 0.60743 0.64103 0.65987 0.66141 0.67870 0.68375 0.68946 0.69456 0.70142 0.70867 0.71220 0.71406 0.73486 0.74648 0.75299 0.77606 0.83609 0.87879 0.90524 0.93551 0.96885 1.00506 1.01138 1.05267 1.09132 1.10796 1.12410 1.15326 1.22669 1.24242 1.27282 1.30394 1.38033 1.42145 1.42423 1.46133 1.46639 1.49017 1.49551 1.53941 1.54738 1.55197 1.55701 1.57415 1.58922 1.60071 1.61485 1.63834 1.66480 1.66821 1.68763 1.69872 1.74454 1.76462 1.79967 1.81361 1.81971 1.83847 1.88603 1.89467 1.90462 1.97380 1.98354 1.99958 2.03786 2.04275 2.15107 2.15865 2.17485 2.23017 2.28012 2.34429 2.34902 2.37006 2.40670 2.44112 2.44879 2.47279 2.55528 2.55618 2.57368 2.57883 2.58279 2.59844 2.60922 2.61753 2.64369 2.65299 2.66782 2.67784 2.69107 2.72896 2.76734 2.77528 2.81064 2.82830 2.87416 2.93745 2.95558 2.97203 3.03005 3.03281 3.06378 3.10776 3.18729 3.22936 3.25196 3.26982 3.31273 3.36480 3.46465 3.54935 3.63032 3.64748 3.81595 3.87164 3.88120 3.88511 3.90358 3.92715 3.92967 3.95878 4.05221 4.11563 4.37723 4.39272 4.87928 4.93743 5.00097 5.02891 5.15914 5.31702 5.49784 5.73356 5.94987 23.85265 23.95790 24.02235 24.08694 24.08812 49.92353 49.98489 50.09149 1-A. 2.1058 1.7397 1.9309 3.3451 -44.8901 -49.9636 -48.4704 -7.1372 -1.3997 0.5271 2.8846 -2.1889 -0.6957 -7.1372 -1.3997 0.5271 -8.6476 0.8930 -2.9600 -1.3882 18.6738 3.3216 -3.7143 1.3091 -0.5011 -1.8240 -802.1778 -283.0702 -216.6071 -56.1218 0.5114 -4.2163 1.4621 0.1032 -0.9310 -189.8121 -165.3607 -82.7723 0.7590 -2.7374 -0.3745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.191097 0.000000 1.347273 2.277459 0.000000 2.299779 2.636445 1.423157 0.000000 3.265383 3.572532 2.353429 1.455640 0.000000 4.412660 4.430267 3.605282 2.300225 1.523511 0.000000 3.270676 3.381317 2.862192 2.450123 1.522754 2.514056 0.000000 4.034548 4.678751 2.835293 2.440698 1.523439 2.517884 2.524096 0.000000 4.400645 4.125039 3.891608 2.552844 2.167916 1.092516 2.736433 3.470803 0.000000 5.281927 5.312339 4.458927 3.274995 2.146848 1.092217 2.778408 2.764236 1.773077 0.000000 4.812873 4.922100 3.864926 2.527791 2.167684 1.092697 3.467144 2.757140 1.778704 1.772238 0.000000 3.222373 2.939346 3.187900 2.668774 2.164548 2.750101 1.091892 3.472660 2.519156 3.129452 3.743052 0.000000 2.895792 3.238532 2.624352 2.788914 2.175948 3.473724 1.093087 2.759035 3.748772 3.778089 4.315780 1.778098 0.000000 4.346324 4.441909 3.873099 3.385583 2.148331 2.763748 1.092910 2.788695 3.081381 2.579798 3.774051 1.774826 1.764340 0.000000 4.458663 5.142926 3.144085 2.650953 2.163967 2.754637 3.472149 1.092893 3.755996 3.107855 2.542114 4.304224 3.755730 3.792253 0.000000 4.968934 5.530142 3.854898 3.380985 2.152909 2.770195 2.795379 1.092983 3.772618 2.567128 3.111197 3.798307 3.127606 2.615174 1.773621 0.000000 3.734565 4.577185 2.586078 2.772443 2.171462 3.472838 2.756198 1.091893 4.313399 3.766433 3.760807 3.752054 2.539900 3.121580 1.776868 1.768841 0.000000 1.100236 2.044533 1.963310 3.231031 4.110323 5.384232 4.038304 4.601304 5.460021 6.207301 5.753424 4.106896 3.411482 5.055057 5.014120 5.532858 4.059419 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 3.5713519 1.3897738 1.2961710 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= 212 212 212 212 212 MxSgAt= 18 MxSgA2= 18. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412.5995662802 204 336 212 32 32 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 18 18 18 1.00e+00 60 F Grimme-D2 -0.0103613197 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection NitroBenzene 34.809000 2.421758 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412.8831911084 204 336 212 32 32 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 18 18 18 1.00e+00 60 F Grimme-D2 -0.0103823835 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection NitroBenzene 34.809000 2.421758 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412.7540437896 204 336 212 32 32 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 18 18 18 1.00e+00 60 F Grimme-D2 -0.0103724170 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection NitroBenzene 34.809000 2.421758 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412.7622214378 204 336 212 32 32 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 18 18 18 1.00e+00 60 F Grimme-D2 -0.0103737527 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection NitroBenzene 34.809000 2.421758 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= 204 RedAO= T EigKep= 2.26D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 212 212 212 212 212 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -421.902926066944 -421.932555593390 -0.029629526446 -422.092685442087 -0.160129848697 -422.130477721298 -0.037792279211 -422.136135347932 -0.005657626634 -422.136431868149 -0.000296520217 -422.136464927756 -0.000033059607 -422.136467767862 -0.000002840106 -422.136468544737 -0.000000776875 -422.136468599522 -0.000000054784 -422.136468604425 -0.000000004903 -422.136468604657 -0.000000000232 -422.136468604694 -0.000000000037 -422.136468604685 0.000000000008 -422.136468605 14 4.206950460623e+02 -1.814584171772e+03 5.589884622044e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=442794563. IVT= 156670 IEndB= 156670 NGot= 2952790016 MDV= 2515384337 LenX= 2515384337 LenY= 2515338952 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.28494870e-01 6.84464681e-01 7.59676253e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000589328 0.001056967 -0.000322052 0.000221198 -0.000733734 0.000213957 0.000208770 -0.000250158 0.000237789 -0.000120356 0.000079331 0.000013628 0.000372675 -0.000089787 -0.000221289 0.000046570 -0.000051895 0.000055648 -0.000104836 0.000065165 -0.000100336 -0.000041030 0.000109867 0.000037260 -0.000010198 -0.000044697 -0.000055282 -0.000017874 0.000014189 -0.000070110 0.000028283 0.000004643 -0.000025074 -0.000023484 -0.000056208 0.000015152 -0.000059582 0.000025830 0.000060181 -0.000011530 0.000007408 0.000032182 0.000029653 -0.000039927 0.000052726 -0.000033667 -0.000033236 0.000001753 -0.000058061 -0.000005872 -0.000037988 0.000162796 -0.000057887 0.000111856 0.001056967 0.000223980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.136463781879 -422.136464955353 -0.000001173474 -422.136465029195 -0.000000073841 -422.136465032045 -0.000000002850 -422.136465033531 -0.000000001486 -422.136465033648 -0.000000000117 -422.136465033680 -0.000000000032 -422.136465034 7 4.206973468616e+02 -1.814552752297e+03 5.589694374855e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=442803675. IVT= 156670 IEndB= 156670 NGot= 2952790016 MDV= 2515384337 LenX= 2515384337 LenY= 2515338952 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.300S 2021-02-11T09:51:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C O O O C C C C H H H H H H H H H H 0.302333 -0.348439 -0.178736 -0.235512 -0.013922 -0.317350 -0.318527 -0.292487 0.139041 0.145752 0.138912 0.137723 0.135776 0.142641 0.132903 0.138625 0.136177 0.155089 0.00000 -19.34063 -19.30943 -19.24230 -10.41520 -10.34718 -10.26867 -10.26494 -10.26431 -1.27334 -1.16155 -1.05433 -0.89212 -0.79145 -0.78734 -0.73062 -0.64164 -0.62351 -0.58575 -0.58022 -0.54139 -0.52669 -0.51835 -0.49312 -0.47187 -0.46567 -0.45805 -0.44644 -0.43294 -0.41595 -0.39820 -0.37582 -0.36163 0.08004 0.09703 0.13100 0.16493 0.16869 0.18034 0.19122 0.19405 0.20050 0.23713 0.23840 0.25479 0.26025 0.26635 0.28933 0.31126 0.31384 0.33993 0.36234 0.37343 0.41666 0.46246 0.47201 0.48846 0.49538 0.51074 0.53591 0.54420 0.56479 0.60749 0.64094 0.65975 0.66152 0.67866 0.68362 0.68943 0.69445 0.70161 0.70884 0.71229 0.71413 0.73489 0.74642 0.75299 0.77618 0.83590 0.87881 0.90515 0.93562 0.96843 1.00505 1.01087 1.05296 1.09127 1.10806 1.12452 1.15265 1.22661 1.24288 1.27209 1.30443 1.38010 1.42144 1.42428 1.46082 1.46641 1.49068 1.49542 1.53921 1.54745 1.55195 1.55787 1.57346 1.58906 1.60130 1.61502 1.63853 1.66460 1.66835 1.68755 1.69865 1.74443 1.76450 1.79965 1.81361 1.81972 1.83852 1.88594 1.89467 1.90567 1.97382 1.98340 1.99959 2.03774 2.04263 2.15059 2.15892 2.17495 2.23041 2.27999 2.34430 2.34898 2.36986 2.40700 2.44099 2.44857 2.47277 2.55518 2.55598 2.57337 2.57883 2.58260 2.59853 2.60911 2.61741 2.64368 2.65269 2.66782 2.67759 2.69101 2.72904 2.76721 2.77563 2.81068 2.82863 2.87457 2.93767 2.95559 2.97157 3.02996 3.03290 3.06404 3.10792 3.18786 3.22971 3.25204 3.26987 3.31315 3.36523 3.46518 3.54970 3.63008 3.64776 3.81539 3.87143 3.88119 3.88511 3.90331 3.92702 3.92953 3.95869 4.05183 4.11589 4.37728 4.39279 4.87928 4.93741 5.00053 5.02904 5.15889 5.31738 5.49891 5.73448 5.94893 23.85277 23.95838 24.02244 24.08700 24.08817 49.92340 49.98495 50.09184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C O O O C C C C H H H H H H H H H H 0.302388 -0.348128 -0.178508 -0.235510 -0.013494 -0.317413 -0.319360 -0.292431 0.139025 0.145762 0.138914 0.137793 0.135906 0.142796 0.132803 0.138612 0.136197 0.154647 0.00000 8.31294451e-01 6.84528878e-01 7.57977601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1129 1.7399 1.9266 3.3472 -44.9245 -49.9556 -48.4673 -7.1330 -1.3858 0.5248 2.8580 -2.1731 -0.6849 -7.1330 -1.3858 0.5248 -8.5263 0.8958 -2.9784 -1.4078 18.6504 3.2973 -3.6990 1.2996 -0.4729 -1.8076 -803.1375 -282.9460 -216.5396 -56.1066 0.6160 -4.1993 1.4618 0.1006 -0.9265 -189.8866 -165.4437 -82.7777 0.7786 -2.7124 -0.3712 (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)|(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)|(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)|(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)|(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) 0 1-A -422.136465 8.587E-9 2.453E-5 2.1448819,-1.6385881,-0.5062938,-5.2899793,1.0655386,-0.3739527 C01 [X(C5H10O3)] -0.8292359 -0.6804601 0.7638732 0.000008068 -0.000025941 0.000020639 0.000011135 0.000045805 0.000043010 0.000002786 -0.000017890 0.000058389 -0.000011123 0.000000001 0.000011159 0.000032337 -0.000018652 -0.000017528 0.000011162 -0.000008129 -0.000040206 -0.000019332 0.000015433 -0.000004435 -0.000002585 -0.000003616 0.000005883 0.000010802 -0.000017637 -0.000038987 0.000002895 -0.000018429 -0.000050102 0.000029485 -0.000031504 -0.000032148 -0.000017278 0.000013739 -0.000017076 -0.000023156 0.000025691 0.000008766 -0.000031296 0.000024487 -0.000028546 0.000016036 -0.000013977 0.000002654 -0.000003988 0.000003591 -0.000013720 -0.000001649 0.000008022 0.000019921 -0.000014298 0.000019006 0.000072325 108.0517 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 DGARAY Auto-generated custom job for peroxyform_NitroBenzene EM64L-G09RevD.01 48 C1[X(C5H10O3)] RwB97XD 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; Auto-generated custom job for peroxyform_NitroBenzene Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -3.6000000 -5.6000000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "peroxyform_NitroBenzene.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 18 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.1911 1.3473 1.1002 1.4232 1.4556 1.5235 1.5228 1.5234 1.0925 1.0922 1.0927 1.0919 1.0931 1.0929 1.0929 1.093 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 18 18 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 127.4812 126.2792 106.2365 112.1925 109.6664 101.0626 110.6782 110.0047 111.2361 111.4537 111.9118 110.8564 109.2084 110.827 108.5004 108.9719 108.412 110.6785 111.5193 109.3363 108.9343 108.6525 107.629 110.5241 109.6443 111.1829 108.466 108.8376 108.1107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 18 1 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 18 4 5 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2.2941 179.3896 -177.0955 -113.4674 -179.2836 62.7939 -61.3931 -61.9858 178.5213 59.1555 55.53 -63.9629 176.6714 -178.8166 61.6905 -57.6752 53.7923 -67.65 173.4444 -57.7203 -179.1626 61.9318 176.8814 55.4391 -63.4665 -53.3096 -172.8306 67.6767 57.9424 -61.5785 178.9287 -176.7792 63.6999 -55.7929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 5.00e-02 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. 0.00157 0.00287 0.00414 0.01415 0.02314 0.03804 0.04254 0.04328 0.04408 0.04457 0.04548 0.04596 0.05077 0.06068 0.06551 0.08177 0.12124 0.12256 0.12563 0.12680 0.13238 0.14125 0.14298 0.14455 0.14903 0.15100 0.18408 0.18957 0.22919 0.24876 0.27569 0.28801 0.29341 0.31831 0.33312 0.33914 0.34082 0.34212 0.34287 0.34393 0.34425 0.34493 0.34798 0.34826 0.34946 0.41518 0.48129 0.94931 Angle between quadratic step and forces= 80.75 degrees. 1 2 0.00057906 0.00000026 0.00000025 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.25085 2.54598 2.07914 2.68938 2.75076 2.87902 2.87759 2.87888 2.06456 2.06399 2.06490 2.06338 2.06564 2.06530 2.06527 2.06544 2.06338 2.22497 2.20399 1.85418 1.95813 1.91404 1.76387 1.93170 1.91994 1.94144 1.94523 1.95323 1.93481 1.90605 1.93430 1.89369 1.90192 1.89215 1.93170 1.94638 1.90828 1.90126 1.89634 1.87848 1.92901 1.91365 1.94051 1.89309 1.89957 1.88689 0.04004 3.13094 -3.09090 -1.98038 -3.12909 1.09596 -1.07151 -1.08186 3.11578 1.03246 0.96918 -1.11636 3.08350 -3.12094 1.07670 -1.00662 0.93885 -1.18072 3.02718 -1.00741 -3.12698 1.08091 3.08716 0.96759 -1.10770 -0.93043 -3.01646 1.18118 1.01129 -1.07475 3.12290 -3.08538 1.11177 -0.97377 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00004 -0.00013 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00006 -0.00001 0.00006 0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00007 0.00007 0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00014 0.00024 -0.00010 0.00006 -0.00033 -0.00033 -0.00036 -0.00111 -0.00122 -0.00113 -0.00106 -0.00116 -0.00108 -0.00112 -0.00122 -0.00114 -0.00038 -0.00038 -0.00045 -0.00040 -0.00039 -0.00046 -0.00033 -0.00033 -0.00039 -0.00086 -0.00085 -0.00084 -0.00087 -0.00087 -0.00086 -0.00093 -0.00093 -0.00092 0.00004 0.00000 -0.00003 0.00004 -0.00013 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00005 0.00000 -0.00006 -0.00001 0.00006 0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00007 0.00007 0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00014 0.00024 -0.00010 0.00006 -0.00033 -0.00033 -0.00036 -0.00111 -0.00122 -0.00113 -0.00106 -0.00116 -0.00108 -0.00112 -0.00122 -0.00114 -0.00038 -0.00038 -0.00045 -0.00040 -0.00039 -0.00046 -0.00033 -0.00033 -0.00039 -0.00086 -0.00085 -0.00084 -0.00087 -0.00087 -0.00086 -0.00093 -0.00093 -0.00092 2.25089 2.54598 2.07912 2.68942 2.75064 2.87906 2.87762 2.87889 2.06455 2.06399 2.06490 2.06338 2.06564 2.06530 2.06527 2.06543 2.06338 2.22502 2.20399 1.85412 1.95812 1.91398 1.76386 1.93176 1.91996 1.94142 1.94521 1.95321 1.93485 1.90602 1.93423 1.89376 1.90192 1.89213 1.93168 1.94641 1.90826 1.90125 1.89632 1.87853 1.92902 1.91364 1.94047 1.89309 1.89960 1.88690 0.04018 3.13118 -3.09100 -1.98032 -3.12942 1.09563 -1.07187 -1.08297 3.11457 1.03132 0.96812 -1.11753 3.08242 -3.12206 1.07548 -1.00776 0.93847 -1.18109 3.02673 -1.00781 -3.12737 1.08045 3.08683 0.96727 -1.10809 -0.93128 -3.01732 1.18034 1.01042 -1.07562 3.12204 -3.08631 1.11084 -0.97469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.002034 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.491601e-08 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412.7622214378 204 336 212 32 32 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 18 18 18 1.00e+00 60 F Grimme-D2 -0.0103737527 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroBenzene 34.809000 2.421758 0.000000 1.191097 0.000000 1.347273 2.277459 0.000000 2.299779 2.636445 1.423157 0.000000 3.265383 3.572532 2.353429 1.455640 0.000000 4.412660 4.430267 3.605282 2.300225 1.523511 0.000000 3.270676 3.381317 2.862192 2.450123 1.522754 2.514056 0.000000 4.034548 4.678751 2.835293 2.440698 1.523439 2.517884 2.524096 0.000000 4.400645 4.125039 3.891608 2.552844 2.167916 1.092516 2.736433 3.470803 0.000000 5.281927 5.312339 4.458927 3.274995 2.146848 1.092217 2.778408 2.764236 1.773077 0.000000 4.812873 4.922100 3.864926 2.527791 2.167684 1.092697 3.467144 2.757140 1.778704 1.772238 0.000000 3.222373 2.939346 3.187900 2.668774 2.164548 2.750101 1.091892 3.472660 2.519156 3.129452 3.743052 0.000000 2.895792 3.238532 2.624352 2.788914 2.175948 3.473724 1.093087 2.759035 3.748772 3.778089 4.315780 1.778098 0.000000 4.346324 4.441909 3.873099 3.385583 2.148331 2.763748 1.092910 2.788695 3.081381 2.579798 3.774051 1.774826 1.764340 0.000000 4.458663 5.142926 3.144085 2.650953 2.163967 2.754637 3.472149 1.092893 3.755996 3.107855 2.542114 4.304224 3.755730 3.792253 0.000000 4.968934 5.530142 3.854898 3.380985 2.152909 2.770195 2.795379 1.092983 3.772618 2.567128 3.111197 3.798307 3.127606 2.615174 1.773621 0.000000 3.734565 4.577185 2.586078 2.772443 2.171462 3.472838 2.756198 1.091893 4.313399 3.766433 3.760807 3.752054 2.539900 3.121580 1.776868 1.768841 0.000000 1.100236 2.044533 1.963310 3.231031 4.110323 5.384232 4.038304 4.601304 5.460021 6.207301 5.753424 4.106896 3.411482 5.055057 5.014120 5.532858 4.059419 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,7,8,1,5,2,3,4/E:(1,2,3)/CRV:4.3,6.1/rA:18C3O1OOCCCCHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;; 3.5713519 1.3897738 1.2961710 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= 204 RedAO= T EigKep= 2.26D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 212 212 212 212 212 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -422.136465033666 -422.136465034 1 4.206973501327e+02 -1.814552753449e+03 5.589694353674e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=442803675. IVT= 156670 IEndB= 156670 NGot= 2952790016 MDV= 2515384337 LenX= 2515384337 LenY= 2515338952 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 34.8090, EpsInf= 2.4218) 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= 2952789628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=443274298. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.66D-15 1.75D-09 XBig12= 2.68D+01 1.33D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.66D-15 1.75D-09 XBig12= 6.09D+00 7.71D-01. 54 vectors produced by pass 2 Test12= 9.66D-15 1.75D-09 XBig12= 1.45D-01 4.69D-02. 54 vectors produced by pass 3 Test12= 9.66D-15 1.75D-09 XBig12= 1.11D-03 5.30D-03. 54 vectors produced by pass 4 Test12= 9.66D-15 1.75D-09 XBig12= 6.47D-06 3.38D-04. 54 vectors produced by pass 5 Test12= 9.66D-15 1.75D-09 XBig12= 3.39D-08 2.00D-05. 37 vectors produced by pass 6 Test12= 9.66D-15 1.75D-09 XBig12= 1.82D-10 1.74D-06. 11 vectors produced by pass 7 Test12= 9.66D-15 1.75D-09 XBig12= 9.86D-13 1.26D-07. 3 vectors produced by pass 8 Test12= 9.66D-15 1.75D-09 XBig12= 4.54D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 375 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.346 -2.273 87.515 -5.637 2.490 75.928 76.876 -0.206 76.139 -3.108 2.474 63.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1374.500S 2021-02-11T09:54:00.000+01:00 -19.34063 -19.30943 -19.24230 -10.41520 -10.34718 -10.26867 -10.26494 -10.26431 -1.27334 -1.16155 -1.05433 -0.89212 -0.79145 -0.78734 -0.73062 -0.64164 -0.62351 -0.58575 -0.58022 -0.54139 -0.52669 -0.51835 -0.49312 -0.47187 -0.46567 -0.45805 -0.44644 -0.43294 -0.41596 -0.39820 -0.37582 -0.36163 0.08004 0.09703 0.13100 0.16493 0.16869 0.18034 0.19122 0.19405 0.20050 0.23713 0.23840 0.25479 0.26025 0.26635 0.28933 0.31126 0.31384 0.33993 0.36234 0.37343 0.41666 0.46246 0.47201 0.48846 0.49538 0.51074 0.53591 0.54420 0.56479 0.60749 0.64094 0.65975 0.66152 0.67865 0.68362 0.68943 0.69445 0.70161 0.70884 0.71229 0.71413 0.73489 0.74642 0.75299 0.77618 0.83590 0.87881 0.90515 0.93562 0.96843 1.00505 1.01087 1.05296 1.09127 1.10806 1.12452 1.15265 1.22661 1.24288 1.27209 1.30443 1.38010 1.42144 1.42428 1.46082 1.46641 1.49068 1.49542 1.53921 1.54745 1.55195 1.55787 1.57346 1.58906 1.60130 1.61502 1.63853 1.66460 1.66835 1.68755 1.69865 1.74443 1.76450 1.79965 1.81361 1.81972 1.83852 1.88594 1.89467 1.90567 1.97382 1.98340 1.99959 2.03774 2.04263 2.15059 2.15892 2.17495 2.23041 2.27999 2.34430 2.34898 2.36986 2.40700 2.44099 2.44857 2.47277 2.55518 2.55598 2.57337 2.57883 2.58260 2.59853 2.60911 2.61741 2.64368 2.65269 2.66782 2.67759 2.69101 2.72904 2.76721 2.77563 2.81068 2.82863 2.87457 2.93767 2.95559 2.97157 3.02996 3.03290 3.06404 3.10792 3.18786 3.22971 3.25204 3.26987 3.31315 3.36523 3.46518 3.54970 3.63008 3.64776 3.81539 3.87143 3.88119 3.88511 3.90331 3.92702 3.92953 3.95869 4.05183 4.11589 4.37728 4.39279 4.87928 4.93741 5.00053 5.02904 5.15889 5.31738 5.49891 5.73448 5.94893 23.85277 23.95838 24.02244 24.08700 24.08817 49.92340 49.98495 50.09184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C O O O C C C C H H H H H H H H H H 0.302389 -0.348129 -0.178508 -0.235509 -0.013495 -0.317413 -0.319361 -0.292431 0.139025 0.145762 0.138914 0.137793 0.135906 0.142796 0.132803 0.138612 0.136197 0.154647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C O O O C C C C 0.457036 -0.348129 -0.178508 -0.235509 -0.013495 0.106288 0.097136 0.115181 0.00000 8.31294403e-01 6.84529110e-01 7.57976827e-01 1.01346066e+02 -2.27264326e+00 8.75154607e+01 -5.63653515e+00 2.48959440e+00 7.59283104e+01 -20.6608 -0.0006 0.0002 0.0006 28.9267 35.6681 84.9573 103.1984 185.9194 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 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 84.3011 102.6157 185.9140 218.9460 242.6944 272.0577 306.3890 332.2715 362.4223 395.9847 425.4976 485.3771 548.6755 758.7243 824.5719 898.9980 933.8151 940.6113 950.9685 978.3745 1047.8809 1056.7908 1066.4724 1133.9297 1214.7137 1275.7276 1299.6474 1402.6402 1407.4935 1417.2934 1423.0852 1462.6832 1471.6919 1477.9114 1487.1624 1488.5080 1506.6126 1860.5656 3055.3131 3058.1455 3062.9416 3066.8779 3132.1050 3139.9234 3141.1468 3145.5701 3146.3518 3149.9352 4.6960 5.3822 1.0438 2.5590 1.4171 2.3033 1.0517 2.5986 2.6245 2.8194 2.4739 3.4370 3.2804 4.6725 4.8816 3.7282 1.6405 2.2483 2.7999 1.2067 1.4275 1.5044 1.5536 7.8212 2.2884 2.5331 2.6634 1.3389 1.3665 1.2344 1.1655 1.0451 1.0516 1.0581 1.0583 1.0735 1.0652 9.4027 1.0359 1.0355 1.0366 1.0945 1.1022 1.1040 1.1034 1.1030 1.1035 1.1028 0.0197 0.0334 0.0213 0.0723 0.0492 0.1004 0.0582 0.1690 0.2031 0.2605 0.2639 0.4771 0.5818 1.5848 1.9556 1.7753 0.8428 1.1720 1.4919 0.6805 0.9235 0.9899 1.0411 5.9251 1.9894 2.4290 2.6506 1.5520 1.5950 1.4609 1.3907 1.3174 1.3420 1.3617 1.3790 1.4014 1.4246 19.1775 5.6975 5.7055 5.7296 6.0655 6.3709 6.4129 6.4145 6.4303 6.4362 6.4469 2.4826 4.6413 0.1067 11.0135 1.9111 3.5321 0.1155 14.9910 9.9344 11.4588 1.1959 8.5581 4.9265 3.0604 15.6768 45.1275 4.3062 7.8709 16.0402 0.0336 1.5346 10.9730 0.4309 374.3460 89.9843 34.4380 20.3597 46.7052 37.8858 12.1955 18.6233 1.3813 0.9257 1.4902 4.4597 15.1497 10.5951 453.6138 29.8009 28.2309 6.6754 34.4443 20.7925 9.3401 43.8942 39.0313 23.3617 57.0459 0.04 0.11 -0.02 0.02 0.08 0.29 0.03 0.02 -0.23 0.01 -0.11 -0.07 -0.02 -0.04 -0.01 0.12 0.10 -0.01 -0.04 -0.17 -0.07 -0.16 0.01 0.12 0.20 0.10 -0.18 0.06 0.08 0.09 0.22 0.23 0.07 0.09 -0.22 -0.16 -0.17 -0.28 -0.09 -0.06 -0.08 -0.02 -0.23 0.13 0.17 -0.14 0.03 0.09 -0.21 -0.12 0.21 0.06 0.21 -0.18 0.08 -0.09 0.05 0.28 -0.14 0.15 -0.06 0.09 -0.08 0.03 0.21 -0.12 -0.07 0.03 -0.02 -0.14 -0.08 0.02 -0.22 0.05 -0.06 0.09 -0.07 0.07 -0.26 -0.01 -0.03 -0.20 -0.21 0.07 -0.02 -0.10 0.04 -0.26 0.08 -0.08 -0.21 0.10 -0.10 -0.27 0.00 0.00 0.34 -0.12 0.10 -0.03 -0.19 0.24 0.07 0.03 -0.07 -0.03 -0.19 0.05 0.00 0.00 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