Gaussian 09 GINC-KIMIK2070 CBGUSER 000013018 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,7,8,2,3,5,6,1,4/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3C3C3C3CC2C2HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s4;s8;s2;s3;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12005.inp" -scrdir="/scratch/" chk=000013018.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 9 2 3 7 5 10 6 11 5 6 8 12 13 14 15 16 9 17 1.395 1.3949 1.4913 1.3948 1.0868 1.3949 1.0868 1.3948 1.3949 1.429 1.0875 1.0875 1.0954 1.0953 1.0946 1.2026 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 1 1 1 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 3 7 7 5 10 10 6 11 11 6 8 8 4 12 12 4 13 13 14 15 16 15 16 16 119.9942 120.0131 119.9927 120.0052 120.6755 119.3193 119.9966 120.6836 119.3198 120.0028 119.995 120.0021 119.9992 119.1278 120.8731 120.0022 119.1319 120.866 111.1423 111.1591 110.0723 106.9872 108.6932 108.6851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 4 8 4 8 8 9 8 9 9 17 9 17 13 13 13 13 -1 -1 -2 -2 179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.994 179.9925 179.9993 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 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 10 10 1 1 11 11 6 6 8 8 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 7 7 7 7 7 7 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 5 10 5 10 6 11 6 11 14 15 16 14 15 16 4 12 4 12 4 13 4 13 2 12 2 12 3 13 3 13 0.0047 179.9048 179.9705 -0.1294 0.0 -179.8987 -179.9657 0.1356 -149.2308 -30.1811 90.2944 30.7349 149.7846 -89.7399 -0.0095 179.991 -179.9109 0.0895 0.0 -179.9911 179.9001 -0.091 0.0095 -179.991 -179.9254 0.0742 -0.0047 179.9862 179.9301 -0.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 12774 LenC2= 2400 LenP2D= 8925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.99D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00881 0.01443 0.01632 0.02104 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02180 0.03236 0.06110 0.06868 0.07299 0.08101 0.14168 0.15865 0.16000 0.16000 0.16000 0.16003 0.16038 0.22005 0.22922 0.23296 0.24994 0.25179 0.33522 0.34205 0.34250 0.34572 0.35108 0.35129 0.35163 0.35185 0.37922 0.39605 0.42139 0.42438 0.44330 0.46467 0.46486 0.48438 1.03487 RFO step: Lambda=-3.38956268D-07. 1 2 3 0.00117829 0.00000569 0.00000000 0.00000436 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.68299 2.68307 2.86882 2.66198 2.07266 2.66191 2.07267 2.69168 2.69174 2.71480 2.06935 2.06936 2.08661 2.08655 2.09315 2.33508 2.02996 2.05810 2.11252 2.11238 2.11755 2.08218 2.08346 2.11755 2.08218 2.08346 2.06664 2.10828 2.10827 2.10326 2.10099 2.07893 2.10326 2.10100 2.07891 1.94701 1.94702 1.93593 1.88723 1.87151 1.87166 3.14160 3.14177 3.14187 3.15058 0.00564 -3.13432 -3.11586 0.02736 -0.00564 3.13432 3.11587 -0.02737 -2.63265 -0.51993 1.56540 0.52966 2.64238 -1.55547 -0.00236 -3.13980 3.13760 0.00016 0.00235 3.13979 -3.13760 -0.00016 -0.00108 3.13642 -3.13971 -0.00222 0.00108 -3.13641 3.13971 0.00222 0.00001 0.00001 0.00001 0.00007 -0.00002 0.00007 -0.00002 -0.00002 -0.00002 0.00008 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00016 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 0.00028 0.00022 -0.00002 0.00022 -0.00002 -0.00014 -0.00014 0.00022 -0.00001 -0.00001 0.00005 0.00005 -0.00007 0.00007 0.00003 0.00007 -0.00003 -0.00004 -0.00005 0.00013 -0.00009 -0.00005 0.00014 -0.00009 0.00014 -0.00007 -0.00007 -0.00006 -0.00023 0.00029 -0.00006 -0.00023 0.00029 -0.00013 -0.00013 0.00010 -0.00015 0.00016 0.00016 -0.00001 -0.00016 -0.00097 -0.00860 -0.00013 -0.00019 -0.00026 -0.00032 0.00013 0.00020 0.00026 0.00032 0.00025 -0.00012 0.00007 0.00012 -0.00025 -0.00006 -0.00003 0.00001 0.00003 0.00007 0.00003 -0.00001 -0.00003 -0.00007 0.00019 0.00016 0.00024 0.00021 -0.00019 -0.00015 -0.00024 -0.00021 0.00006 0.00006 -0.00017 -0.00003 -0.00003 -0.00003 -0.00003 0.00005 0.00005 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00003 -0.00006 -0.00004 0.00012 -0.00006 -0.00006 -0.00009 0.00003 0.00006 -0.00009 0.00003 0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00018 0.00018 -0.00001 -0.00023 -0.00007 -0.00007 -0.00001 0.00000 -0.00005 -0.00010 0.00006 0.00003 0.00005 0.00002 -0.00006 -0.00003 -0.00005 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00007 0.00001 -0.00003 -0.00003 -0.00007 -0.00005 -0.00009 -0.00001 -0.00005 0.00005 0.00009 0.00001 0.00005 0.00001 0.00001 0.00010 0.00019 -0.00005 0.00019 -0.00005 -0.00009 -0.00009 0.00024 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00019 -0.00009 -0.00010 -0.00014 0.00016 -0.00003 -0.00014 0.00017 -0.00003 0.00017 -0.00009 -0.00008 -0.00004 -0.00024 0.00029 -0.00004 -0.00024 0.00029 0.00005 0.00005 0.00010 -0.00038 0.00009 0.00009 -0.00001 -0.00016 -0.00103 -0.00870 -0.00007 -0.00017 -0.00020 -0.00030 0.00007 0.00017 0.00020 0.00030 0.00028 -0.00014 0.00007 0.00014 -0.00028 -0.00007 -0.00004 0.00004 0.00006 0.00014 0.00004 -0.00004 -0.00006 -0.00014 0.00014 0.00007 0.00024 0.00016 -0.00014 -0.00006 -0.00024 -0.00016 2.68301 2.68308 2.86892 2.66218 2.07261 2.66210 2.07262 2.69160 2.69166 2.71504 2.06935 2.06935 2.08663 2.08657 2.09312 2.33509 2.02995 2.05829 2.11243 2.11229 2.11741 2.08234 2.08343 2.11741 2.08234 2.08343 2.06681 2.10819 2.10818 2.10321 2.10075 2.07922 2.10322 2.10076 2.07920 1.94706 1.94707 1.93602 1.88685 1.87160 1.87175 3.14159 3.14161 3.14084 3.14188 0.00557 -3.13449 -3.11606 0.02706 -0.00557 3.13449 3.11607 -0.02706 -2.63237 -0.52007 1.56547 0.52980 2.64210 -1.55555 -0.00239 -3.13976 3.13766 0.00030 0.00239 3.13975 -3.13766 -0.00030 -0.00094 3.13648 -3.13947 -0.00206 0.00094 -3.13648 3.13947 0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000033 0.008339 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.808696e-07 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 2 2 3 3 4 4 4 5 6 7 7 7 8 9 2 3 7 5 10 6 11 5 6 8 12 13 14 15 16 9 17 1.4198 1.4198 1.5181 1.4087 1.0968 1.4086 1.0968 1.4244 1.4244 1.4366 1.0951 1.0951 1.1042 1.1042 1.1076 1.2357 1.0742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 2 2 3 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 1 1 1 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 3 7 7 5 10 10 6 11 11 6 8 8 4 12 12 4 13 13 14 15 16 15 16 16 117.9204 121.0387 121.0307 121.3267 119.3 119.3733 121.3266 119.2999 119.3735 118.4096 120.7954 120.7948 120.5078 120.3779 119.1138 120.5081 120.3787 119.1128 111.5554 111.5558 110.9205 108.1301 107.2296 107.2382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 4 8 4 8 9 8 9 17 9 13 13 13 -1 -1 -2 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 180.01 180.0158 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 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 10 10 1 1 11 11 6 6 8 8 5 5 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 7 7 7 7 7 7 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 5 10 5 10 6 11 6 11 14 15 16 14 15 16 4 12 4 12 4 13 4 13 2 12 2 12 3 13 3 0.3231 -179.5834 -178.5257 1.5678 -0.3229 179.5832 178.5259 -1.5679 -150.8396 -29.7897 89.6909 30.3475 151.3974 -89.122 -0.135 -179.8972 179.7714 0.0093 0.1348 179.8969 -179.7713 -0.0092 -0.0617 179.7034 -179.8922 -0.1271 0.0619 -179.7032 179.8923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,7,8,2,3,5,6,1,4/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3C3C3C3CC2C2HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s4;s8;s2;s3;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.395009 0.000000 1.394945 2.416100 0.000000 2.789800 2.415862 2.416072 0.000000 2.416108 1.394800 2.789867 1.394809 0.000000 2.416035 2.789704 1.394900 1.394909 2.416000 0.000000 1.491300 2.500246 2.499935 4.281100 3.781916 3.781727 0.000000 4.218800 3.722587 3.722838 1.429000 2.445489 2.445663 5.710100 0.000000 5.421400 4.875766 4.875982 2.631601 3.541339 3.541459 6.912700 1.202600 0.000000 2.161952 1.086774 3.405480 3.396096 2.147342 3.876423 2.718891 4.590803 5.680749 0.000000 2.162021 3.405589 1.086823 3.396342 3.876634 2.147478 2.718568 4.591110 5.681006 4.311300 0.000000 3.395653 2.145849 3.877239 2.164422 1.087462 3.407310 4.644884 2.684516 3.534709 2.456301 4.964036 0.000000 3.395626 3.877078 2.145983 2.164438 3.407247 1.087462 4.644707 2.684634 3.534745 4.963826 2.456501 4.315800 0.000000 2.145262 3.361768 2.656505 4.786268 4.522639 4.026174 1.095358 6.189701 7.378392 3.699748 2.472959 5.460080 4.715084 0.000000 2.145419 2.654923 3.363434 4.786607 4.025278 4.524031 1.095290 6.190057 7.378780 2.469363 3.702407 4.713418 5.462086 1.760821 0.000000 2.131340 3.017764 3.013463 4.769227 4.267062 4.264068 1.094600 6.172621 7.361293 3.139103 3.131867 5.087966 5.083567 1.779468 1.779322 0.000000 6.486300 5.913385 5.913536 3.696501 4.556915 4.556949 7.977600 2.267501 1.064900 6.678293 6.678446 4.426220 4.426102 8.434256 8.434689 8.417162 0.000000 5.4951193 0.9895616 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5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.17438 0.81402 0.76219 0.34437 0.91633 0.92977 0.75292 -0.12800 -0.23145 0.20181 1.17435 0.81404 0.75257 0.52838 0.92984 0.93660 0.77007 0.09612 0.14792 0.24518 1.17435 0.81404 0.75255 0.52845 0.92981 0.93662 0.77008 0.09551 0.14748 0.24513 1.17426 0.81396 0.76008 0.37650 0.89700 0.94377 0.81600 -0.03383 -0.26143 0.21142 1.17436 0.81397 0.75425 0.53902 0.93409 0.93823 0.75569 0.10305 0.14233 0.23509 1.17436 0.81397 0.75424 0.53914 0.93405 0.93819 0.75566 0.10294 0.14255 0.23513 1.17415 0.81430 0.72579 0.71572 0.88404 0.94036 0.93170 0.14157 0.24729 0.23222 1.17450 0.81370 0.76818 0.20478 0.97479 0.80438 0.80342 -0.04798 0.18717 0.18213 1.17449 0.81408 0.74209 0.52078 0.99225 0.79520 0.79764 0.16265 0.25067 0.23545 0.52017 0.23847 0.52014 0.23852 0.51819 0.22848 0.51819 0.22850 0.51369 0.26028 0.51375 0.26026 0.51147 0.24899 0.50354 0.21638 1.3823 0.0011 -0.0491 1.3832 -44.3891 -47.7906 -56.6794 0.0017 -0.1058 -0.0003 5.2306 1.8291 -7.0597 0.0017 -0.1058 -0.0003 -38.3066 -0.0081 -0.8797 1.2386 0.0125 -0.1287 -1.3022 0.0117 0.6524 -0.0011 -1220.9163 -280.2347 -69.0452 -0.0264 -0.1809 -0.0287 -0.0028 -3.1945 -0.0024 -298.8712 -272.3398 -70.8131 -0.0037 2.6620 0.0437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,7,8,2,3,5,6,1,4/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3C3C3C3CC2C2HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s4;s8;s2;s3;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.419779 0.000000 1.419817 2.432993 0.000000 2.869960 2.459750 2.459746 0.000000 2.465715 1.408661 2.817462 1.424378 0.000000 2.465713 2.817459 1.408622 1.424409 2.447115 0.000000 1.518112 2.557956 2.557889 4.387853 3.857855 3.857779 0.000000 4.306571 3.775824 3.775808 1.436612 2.487567 2.487586 5.824440 0.000000 5.542244 4.961606 4.961588 2.672285 3.614891 3.614910 7.060102 1.235673 0.000000 2.177819 1.096802 3.429304 3.448608 2.168631 3.914242 2.761014 4.653907 5.775888 0.000000 2.177857 3.429303 1.096809 3.448617 3.914251 2.168604 2.760887 4.653900 5.775878 4.339159 0.000000 3.456601 2.177986 3.912509 2.178486 1.095055 3.438701 4.734812 2.706928 3.584697 2.500436 5.009290 0.000000 3.456611 3.912508 2.177959 2.178503 3.438690 1.095056 4.734721 2.706928 3.584698 5.009281 2.500416 4.342043 0.000000 2.180738 3.430739 2.726009 4.908506 4.614819 4.114882 1.104185 6.321340 7.543734 3.754041 2.520822 5.565487 4.819859 0.000000 2.180718 2.723898 3.432394 4.908460 4.113483 4.616005 1.104153 6.321295 7.543687 2.516814 3.756754 4.817740 5.567267 1.788055 0.000000 2.175411 3.088104 3.083978 4.881164 4.350419 4.347444 1.107650 6.290634 7.511232 3.198570 3.191448 5.185534 5.181125 1.780632 1.780705 0.000000 6.616439 6.008740 6.008812 3.746483 4.639890 4.640027 8.134311 2.309875 1.074210 6.783352 6.783484 4.486780 4.486998 8.609169 8.609080 8.576562 0.000000 5.3964269 0.9500411 0.8119885 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 12774 LenC2= 2393 LenP2D= 8871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 8.95D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -347.043994832279 -347.110275595498 -0.066280763218 -347.196364603279 -0.086089007782 -347.195806024793 0.000558578486 -347.200349967505 -0.004543942712 -347.200585091128 -0.000235123623 -347.200586797385 -0.000001706257 -347.200513544926 0.000073252460 -347.200513632591 -0.000000087665 -347.200513625166 0.000000007425 -347.200513746432 -0.000000121266 -347.200513751585 -0.000000005153 -347.200513751665 -0.000000000081 -347.200513751725 -0.000000000059 -347.200513751725 0.000000000000 -347.200513752 15 3.458647930081e+02 -1.552119069225e+03 4.858044141391e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083061. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43850052e-01 4.47294563e-04 -1.93182841e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015965346 -0.000061346 0.002392115 -0.005767872 -0.008425285 -0.000397601 -0.005935970 0.008486394 -0.000398800 -0.025167560 0.000049537 0.000145188 0.005501949 -0.018103923 -0.000669526 0.005540380 0.018059181 -0.000682924 0.008053048 -0.000022425 0.003770181 0.056148142 0.000012577 0.000094544 -0.059957151 0.000008412 0.000013655 0.004549985 -0.004514527 0.000424528 0.004534904 0.004486702 0.000428780 -0.005161767 -0.002750948 0.000126069 -0.005154433 0.002757214 0.000129414 0.003558101 0.005349069 0.000353306 0.003549286 -0.005373642 0.000330735 0.006160275 0.000046361 -0.006058427 -0.006416664 -0.000003351 -0.000001238 0.059957151 0.013282421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.207353891114 -347.207362373202 -0.000008482089 -347.207362230594 0.000000142608 -347.207362425931 -0.000000195337 -347.207362441324 -0.000000015393 -347.207362444107 -0.000000002783 -347.207362444202 -0.000000000095 -347.207362444208 -0.000000000005 -347.207362444210 -0.000000000003 -347.207362444 9 3.452600650404e+02 -1.539464652830e+03 4.798246994420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17081782. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.933065 -9.922779 -9.913934 -9.912947 -9.912927 -9.908696 -9.908678 -9.904181 -9.897162 -0.787457 -0.722772 -0.679871 -0.672526 -0.625748 -0.553319 -0.545605 -0.494882 -0.455226 -0.421830 -0.415272 -0.383080 -0.377520 -0.377224 -0.346740 -0.331966 -0.315837 -0.303868 -0.267996 -0.242193 -0.231507 -0.204038 -0.060655 -0.042310 0.008284 0.039733 0.086851 0.097877 0.101859 0.111948 0.133817 0.142383 0.149206 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.17444 0.81407 0.76025 0.38683 0.90197 0.91624 0.74546 -0.12300 -0.21839 0.20564 1.17439 0.81408 0.75240 0.54316 0.92007 0.92757 0.76485 0.08658 0.13737 0.25089 1.17439 0.81408 0.75238 0.54323 0.92009 0.92758 0.76487 0.08598 0.13706 0.25082 1.17432 0.81402 0.75712 0.41494 0.88568 0.93064 0.80776 -0.04459 -0.24524 0.21804 1.17441 0.81401 0.75413 0.55439 0.92381 0.92707 0.75149 0.09782 0.13726 0.24093 1.17441 0.81401 0.75412 0.55441 0.92383 0.92707 0.75149 0.09771 0.13742 0.24094 1.17419 0.81433 0.72375 0.72988 0.87059 0.93554 0.92548 0.14382 0.25198 0.23280 1.17453 0.81380 0.76745 0.24708 0.96020 0.79713 0.79588 -0.06100 0.19811 0.18972 1.17452 0.81414 0.74508 0.53530 0.97733 0.78482 0.78929 0.15543 0.25602 0.24370 0.51575 0.25206 0.51574 0.25209 0.51444 0.23844 0.51444 0.23844 0.50975 0.26367 0.50980 0.26369 0.50629 0.25542 0.49848 0.22177 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C C C H H H H H H H H 0.436476 -0.371373 -0.370484 0.287303 -0.375314 -0.375416 -0.802365 0.117100 -0.475631 0.232189 0.232172 0.247117 0.247115 0.226574 0.226509 0.238283 0.279742 0.00000 5.63855997e-01 2.77288189e-04 -2.02483197e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4332 0.0007 -0.0515 1.4341 -43.3953 -48.0780 -57.3055 0.0043 -0.1767 -0.0001 6.1976 1.5149 -7.7125 0.0043 -0.1767 -0.0001 -36.5480 -0.0128 -1.3148 2.1085 0.0027 -0.6387 -0.7108 0.0107 0.7377 0.0002 -1243.4603 -286.7573 -70.4770 0.0650 -2.5623 -0.0122 0.0018 -5.5558 0.0020 -310.4995 -285.9113 -72.4561 0.0026 2.3257 0.0533 0 -347.2073624 3.834E-9 5.638E-5 4.6077733,1.1262989,-5.7340723,0.0032002,-0.1313536,-0.000107 C01 [X(C9H8)] 0.563856 0.0002773 -0.0202483 @ -0.000061875 0.000000212 -0.000008718 0.000107354 -0.000062754 0.000016958 0.000108097 0.000062558 0.000017121 0.000150299 0.000003189 -0.000080666 -0.000128410 0.000036452 -0.000011964 -0.000127119 -0.000036661 -0.000012043 -0.000037376 0.000000403 -0.000044517 -0.000066587 -0.000000732 0.000057358 -0.000014318 -0.000007837 0.000166586 -0.000014901 0.000008909 -0.000005090 -0.000014908 -0.000008871 -0.000005246 0.000024061 -0.000015781 -0.000001570 0.000023829 0.000015721 -0.000001626 0.000022070 -0.000014570 0.000021578 0.000022259 0.000014330 0.000021702 0.000002504 -0.000000253 0.000004255 0.000005021 0.000005684 -0.000134118 108.0963 AuxInfo=1/0/N:9,7,8,2,3,5,6,1,4/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3C3C3C3CC2C2HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s4;s8;s2;s3;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000013018 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,7,8,2,3,5,6,1,4/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3C3C3C3CC2C2HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s4;s8;s2;s3;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12399.inp" -scrdir="/scratch/" chk=000013018-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000056 0.008505 0.002331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.921960e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 367.1725320595 106 248 106 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,7,8,2,3,5,6,1,4/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3C3C3C3CC2C2HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s4;s8;s2;s3;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.419779 0.000000 1.419817 2.432992 0.000000 2.869960 2.459749 2.459746 0.000000 2.465715 1.408660 2.817461 1.424378 0.000000 2.465714 2.817459 1.408622 1.424409 2.447115 0.000000 1.518112 2.557956 2.557888 4.387852 3.857854 3.857778 0.000000 4.306572 3.775824 3.775808 1.436612 2.487567 2.487586 5.824440 0.000000 5.542245 4.961606 4.961589 2.672285 3.614892 3.614910 7.060102 1.235673 0.000000 2.177819 1.096803 3.429304 3.448607 2.168631 3.914242 2.761015 4.653908 5.775888 0.000000 2.177857 3.429303 1.096809 3.448617 3.914251 2.168605 2.760886 4.653900 5.775879 4.339159 0.000000 3.456601 2.177986 3.912509 2.178486 1.095056 3.438701 4.734812 2.706928 3.584698 2.500435 5.009290 0.000000 3.456612 3.912507 2.177959 2.178503 3.438689 1.095056 4.734721 2.706928 3.584698 5.009282 2.500417 4.342043 0.000000 2.180738 3.430739 2.726009 4.908505 4.614818 4.114882 1.104185 6.321340 7.543734 3.754042 2.520822 5.565487 4.819859 0.000000 2.180718 2.723899 3.432394 4.908461 4.113484 4.616005 1.104153 6.321295 7.543687 2.516815 3.756753 4.817741 5.567267 1.788055 0.000000 2.175411 3.088104 3.083978 4.881164 4.350418 4.347444 1.107650 6.290634 7.511233 3.198571 3.191448 5.185534 5.181125 1.780632 1.780705 0.000000 6.616439 6.008740 6.008813 3.746483 4.639890 4.640027 8.134311 2.309875 1.074210 6.783352 6.783485 4.486780 4.486998 8.609169 8.609081 8.576563 0.000000 C9H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,7,8,2,3,5,6,1,4/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3C3C3C3CC2C2HHHHHHHH/rB:s1;s1;;s2s4;s3s4;s1;s4;s8;s2;s3;s5;s6;s7;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;; 5.3964281 0.9500411 0.8119885 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 12774 LenC2= 2393 LenP2D= 8871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 8.95D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -347.067606063701 -347.126288854262 -0.058682790562 -347.203291816785 -0.077002962523 -347.202146023375 0.001145793411 -347.207007556472 -0.004861533097 -347.207365430017 -0.000357873545 -347.207411353234 -0.000045923217 -347.207413649239 -0.000002296006 -347.207362321117 0.000051328122 -347.207362477090 -0.000000155973 -347.207362455412 0.000000021678 -347.207362498513 -0.000000043101 -347.207362499347 -0.000000000834 -347.207362499602 -0.000000000255 -347.207362499651 -0.000000000050 -347.207362499657 -0.000000000006 -347.207362500 16 3.452600637403e+02 -1.539464663792e+03 4.798247054925e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17081958. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17076283. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.31D-15 1.85D-09 XBig12= 4.23D+02 1.69D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.31D-15 1.85D-09 XBig12= 1.21D+02 2.70D+00. 51 vectors produced by pass 2 Test12= 4.31D-15 1.85D-09 XBig12= 1.62D+00 2.78D-01. 51 vectors produced by pass 3 Test12= 4.31D-15 1.85D-09 XBig12= 1.50D-03 8.90D-03. 35 vectors produced by pass 4 Test12= 4.31D-15 1.85D-09 XBig12= 7.04D-07 1.15D-04. 7 vectors produced by pass 5 Test12= 4.31D-15 1.85D-09 XBig12= 6.43D-11 1.07D-06. 1 vectors produced by pass 6 Test12= 4.31D-15 1.85D-09 XBig12= 3.21D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 247 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.847 -0.010 85.380 0.396 0.001 42.457 328.138 -0.020 170.457 0.604 0.000 61.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.300S 2017-04-21T04:28:37.000+02:00 -9.93307 -9.92278 -9.91393 -9.91295 -9.91293 -9.90870 -9.90868 -9.90418 -9.89716 -0.78746 -0.72277 -0.67987 -0.67253 -0.62575 -0.55332 -0.54560 -0.49488 -0.45523 -0.42183 -0.41527 -0.38308 -0.37752 -0.37722 -0.34674 -0.33197 -0.31584 -0.30387 -0.26800 -0.24219 -0.23151 -0.20404 -0.06066 -0.04231 0.00828 0.03973 0.08685 0.09788 0.10186 0.11195 0.13382 0.14238 0.14921 0.15406 0.16342 0.17245 0.17779 0.19443 0.20046 0.24337 0.25664 0.25766 0.26961 0.28032 0.28786 0.31682 0.32597 0.33974 0.34813 0.35558 0.35693 0.37740 0.39479 0.39545 0.39620 0.40458 0.41304 0.43249 0.43697 0.47414 0.49333 0.50163 0.50882 0.54051 0.56629 0.61862 0.65898 0.67994 0.68200 0.75457 0.77308 0.85686 0.88670 0.91206 0.93806 0.96355 0.98047 0.98167 1.04035 1.06221 1.07935 1.11615 1.15796 1.18742 1.26518 1.31810 1.32979 1.45055 22.26352 22.45936 22.56744 22.57063 22.63294 22.66476 22.70073 22.76322 22.77787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C C C H H H H H H H H 0.436472 -0.371369 -0.370481 0.287303 -0.375313 -0.375416 -0.802365 0.117100 -0.475631 0.232188 0.232171 0.247117 0.247115 0.226574 0.226509 0.238283 0.279742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.436472 -0.139181 -0.138309 0.287303 -0.128197 -0.128302 -0.110998 0.117100 -0.195889 0.00000 5.63807921e-01 -2.94279636e-04 2.15687998e-02 1.64847150e+02 -9.74268189e-03 8.53804435e+01 3.95556939e-01 5.08732527e-04 4.24566725e+01 -12.5691 -6.6327 0.0006 0.0008 0.0008 9.3264 17.8608 99.9119 134.4811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8595 99.9119 134.4793 240.9661 326.5777 403.8995 408.7571 416.8356 509.6605 542.1413 607.7699 640.4880 649.5081 684.1872 720.7473 807.2628 836.3835 852.3317 961.7007 978.6118 985.4592 1011.2889 1047.1958 1121.3839 1189.7667 1208.6655 1223.9666 1304.9616 1352.4875 1396.8049 1409.8192 1468.9010 1472.4976 1501.2492 1564.3547 1620.5606 2129.1012 2974.9732 3056.4456 3086.4289 3123.7322 3125.4982 3154.9725 3159.6228 3430.3454 1.0348 3.7601 3.8813 3.8639 2.6774 2.8597 5.6633 4.1607 6.2885 3.1195 1.2402 4.9802 1.3153 4.5770 2.9691 5.5446 1.4841 1.2484 1.3346 1.3788 1.4057 2.9536 1.5702 1.3252 1.2711 2.9812 2.7065 1.3108 4.4778 1.2242 3.4029 1.0995 1.0542 2.6298 5.6386 6.3003 6.2756 1.0388 1.0946 1.0999 1.0885 1.0885 1.0956 1.0970 1.1555 0.0002 0.0221 0.0414 0.1322 0.1682 0.2749 0.5575 0.4259 0.9624 0.5402 0.2699 1.2037 0.3269 1.2623 0.9088 2.1289 0.6117 0.5343 0.7273 0.7780 0.8043 1.7797 1.0145 0.9819 1.0601 2.5660 2.3889 1.3151 4.8259 1.4073 3.9850 1.3978 1.3467 3.4920 8.1300 9.7486 16.7611 5.4171 6.0248 6.1732 6.2580 6.2650 6.4252 6.4524 8.0111 0.6220 1.4262 1.2254 0.0492 0.0058 0.0038 2.1190 10.0433 2.6256 19.6094 68.9281 6.5773 61.8789 0.7489 0.7829 0.4656 65.7975 0.0040 3.6508 0.0107 0.2007 3.5679 21.0638 11.3559 0.6387 1.3214 1.0552 0.0056 0.0054 10.3890 1.5314 13.6449 13.1305 38.1277 0.4420 6.8220 13.4144 34.1168 22.9674 17.7585 10.5173 20.2241 25.4120 0.0024 93.2282 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.27 -0.50 0.00 0.27 0.50 0.00 -0.59 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.27 0.00 0.00 -0.03 0.00 0.00 -0.28 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 0.19 -0.09 0.00 -0.35 -0.09 0.00 -0.36 0.21 0.00 -0.34 0.00 0.00 -0.49 0.00 -0.01 0.00 0.08 0.04 0.00 -0.08 0.04 0.00 0.00 0.18 0.00 0.07 0.13 0.00 -0.07 0.13 0.00 0.00 -0.15 0.00 0.00 0.10 0.00 0.00 -0.37 0.00 0.14 0.00 0.00 -0.14 0.00 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