Gaussian 09 GINC-KIMIK2030 CBGUSER 000186666 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 143.08036099999998 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21120.inp" -scrdir="/scratch/" chk=000186666.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 6 5 8 7 9 10 11 12 13 14 15 16 17 18 19 1.9214 1.6543 1.6619 1.848 1.4621 1.4444 1.5179 1.1048 1.108 1.1022 1.1017 1.1001 1.0956 1.0995 1.098 1.1008 1.0958 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 1 3 3 4 2 2 3 3 3 7 7 9 2 2 2 11 11 12 5 5 5 14 14 15 4 4 4 17 17 18 2 2 2 2 2 2 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 4 6 4 6 6 5 8 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 114.8612 115.6412 119.2199 102.9106 101.9506 99.741 117.6741 116.4145 102.8286 111.0942 108.0669 112.0904 112.2544 110.2327 110.8115 110.899 111.7777 107.4295 107.7914 107.9568 111.4458 110.9478 111.4269 108.0841 108.3687 106.364 101.9781 110.716 112.163 109.9146 109.7069 111.9145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 6 1 3 6 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 3 3 3 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 8 8 8 7 7 7 7 7 7 7 7 7 5 5 5 8 8 8 11 12 13 11 12 13 11 12 13 7 9 10 17 18 19 14 15 16 14 15 16 14 15 16 -20.7554 105.7941 -151.1474 40.8127 -85.2358 169.9967 113.3265 -127.4549 -6.929 -119.0278 0.1908 120.7167 -13.4791 105.7395 -133.7347 -166.4422 -46.36 74.6865 -173.3304 69.7651 -56.0313 -175.9539 -55.4575 62.8569 64.6541 -174.8495 -56.5351 -60.0509 60.4454 178.7598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 114 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 19 19 19 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= 3081 NPrTT= 14395 LenC2= 2953 LenP2D= 9563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.55D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00295 0.00530 0.00828 0.01130 0.02293 0.05516 0.05729 0.05790 0.05829 0.06025 0.06091 0.07072 0.09881 0.10136 0.10655 0.11140 0.12234 0.13798 0.14654 0.15123 0.15995 0.16030 0.16040 0.16118 0.16175 0.16482 0.16731 0.17073 0.20767 0.21244 0.22302 0.24008 0.26978 0.30598 0.32849 0.33267 0.33447 0.33515 0.33622 0.33692 0.33797 0.33815 0.33933 0.34191 0.34235 0.34807 0.38283 0.38426 0.41369 0.45405 RFO step: Lambda=-8.82780945D-08. 1 2 3 0.00171821 0.00000642 0.00000000 0.00000199 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 3.92756 3.30132 3.30948 3.48428 2.81242 2.78772 2.88579 2.09240 2.09377 2.07758 2.08008 2.07777 2.08993 2.08452 2.08506 2.08002 2.08879 2.09146 2.00966 2.00132 2.11132 1.85367 1.72085 1.72224 2.09509 2.08283 1.86348 1.89303 1.90435 1.94340 1.95356 1.90445 1.90335 1.88796 1.90170 1.92284 1.92514 1.92222 1.91600 1.93192 1.93363 1.89448 1.89207 1.89479 1.83843 1.92699 1.93322 1.91878 1.92476 1.92029 -0.58975 1.64541 -2.86272 0.56923 -1.67085 2.83831 1.04367 3.13498 -1.05858 -3.03527 -0.94396 1.14566 -1.15072 0.94059 3.03020 2.74887 -1.43824 0.63446 -2.73474 1.47780 -0.65373 3.10416 -1.08795 1.01499 1.04079 3.13186 -1.04838 -1.09621 0.99487 3.09781 0.00001 0.00000 -0.00008 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00004 -0.00019 -0.00029 0.00022 0.00038 -0.00007 -0.00002 -0.00005 -0.00001 0.00006 0.00004 -0.00004 -0.00001 0.00003 0.00001 -0.00008 -0.00005 0.00001 -0.00007 0.00013 0.00014 -0.00052 0.00032 -0.00014 0.00021 -0.00035 -0.00004 -0.00017 0.00010 0.00027 0.00017 0.00032 0.00001 0.00006 -0.00012 -0.00002 -0.00025 0.00006 -0.00002 0.00001 0.00000 0.00002 -0.00007 -0.00006 -0.00020 -0.00008 0.00010 0.00004 0.00019 -0.00198 -0.00196 -0.00176 -0.00201 -0.00208 -0.00166 0.00072 0.00076 0.00051 0.00036 0.00040 0.00015 0.00046 0.00051 0.00025 0.00284 0.00273 0.00281 0.00112 0.00114 0.00109 0.00043 0.00045 0.00036 0.00064 0.00066 0.00057 0.00015 0.00017 0.00008 -0.00007 -0.00007 -0.00015 0.00015 0.00007 -0.00011 0.00000 0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00004 0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00003 -0.00008 -0.00006 0.00011 0.00007 0.00004 -0.00008 0.00017 0.00013 0.00019 -0.00001 -0.00001 -0.00018 -0.00009 -0.00002 0.00001 -0.00011 0.00007 0.00000 0.00005 0.00008 -0.00010 -0.00003 0.00000 0.00001 0.00004 -0.00005 -0.00006 -0.00007 0.00007 0.00010 0.00001 -0.00187 -0.00191 -0.00182 -0.00128 -0.00127 -0.00138 -0.00055 -0.00047 -0.00047 -0.00058 -0.00050 -0.00049 -0.00044 -0.00036 -0.00035 0.00124 0.00140 0.00138 0.00151 0.00149 0.00157 0.00036 0.00035 0.00031 0.00007 0.00005 0.00001 0.00032 0.00031 0.00027 0.00033 -0.00011 -0.00034 -0.00015 0.00030 0.00027 -0.00008 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00003 -0.00016 0.00007 0.00025 -0.00046 0.00036 -0.00022 0.00037 -0.00023 0.00014 -0.00018 0.00008 0.00010 0.00007 0.00031 0.00001 -0.00005 -0.00005 -0.00002 -0.00019 0.00015 -0.00012 -0.00002 0.00000 0.00003 -0.00003 -0.00012 -0.00026 -0.00015 0.00017 0.00015 0.00020 -0.00385 -0.00387 -0.00358 -0.00329 -0.00335 -0.00304 0.00017 0.00029 0.00004 -0.00022 -0.00010 -0.00034 0.00002 0.00015 -0.00010 0.00408 0.00413 0.00420 0.00263 0.00263 0.00266 0.00079 0.00080 0.00067 0.00070 0.00071 0.00058 0.00048 0.00049 0.00036 3.92788 3.30121 3.30915 3.48413 2.81272 2.78800 2.88571 2.09240 2.09373 2.07758 2.08009 2.07778 2.08993 2.08452 2.08505 2.08001 2.08872 2.09143 2.00963 2.00117 2.11138 1.85392 1.72039 1.72260 2.09487 2.08320 1.86325 1.89317 1.90417 1.94348 1.95365 1.90453 1.90366 1.88798 1.90166 1.92279 1.92511 1.92203 1.91615 1.93179 1.93361 1.89448 1.89210 1.89476 1.83831 1.92672 1.93307 1.91896 1.92491 1.92049 -0.59360 1.64154 -2.86630 0.56594 -1.67420 2.83527 1.04384 3.13527 -1.05855 -3.03549 -0.94406 1.14531 -1.15070 0.94073 3.03010 2.75296 -1.43411 0.63866 -2.73210 1.48043 -0.65107 3.10494 -1.08715 1.01566 1.04149 3.13257 -1.04780 -1.09573 0.99535 3.09817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.005623 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.022097e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 6 5 8 7 9 10 11 12 13 14 15 16 17 18 19 2.0784 1.747 1.7513 1.8438 1.4883 1.4752 1.5271 1.1072 1.108 1.0994 1.1007 1.0995 1.1059 1.1031 1.1034 1.1007 1.1053 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 1 3 3 4 2 2 3 3 3 7 7 9 2 2 2 11 11 12 5 5 5 14 14 15 4 4 4 17 17 18 2 2 2 2 2 2 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 4 6 4 6 6 5 8 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 115.1451 114.6674 120.9695 106.2075 98.5974 98.677 120.0397 119.3372 106.7695 108.4624 109.1113 111.3487 111.9305 109.1172 109.0539 108.1724 108.9595 110.1708 110.3022 110.1351 109.7788 110.6906 110.7891 108.5459 108.4077 108.5633 105.3342 110.4082 110.7654 109.938 110.2808 110.0243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 6 1 3 6 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 3 3 3 9 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 8 8 8 7 7 7 7 7 7 7 7 5 5 5 8 8 8 11 12 13 11 12 13 11 12 13 7 9 10 17 18 19 14 15 16 14 15 16 14 15 -33.7901 94.2753 -164.0216 32.6147 -95.7325 162.6229 59.798 179.6214 -60.6524 -173.9084 -54.085 65.6412 -65.9317 53.8917 173.6179 157.4989 -82.4052 36.3519 -156.6888 84.6718 -37.456 177.8552 -62.335 58.1549 59.6327 179.4426 -60.0676 -62.808 57.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.08036099999998 AuxInfo=1/0/N:7,8,6,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.921356 0.000000 3.016805 1.654337 0.000000 3.035949 1.661888 2.593698 0.000000 3.218872 2.668605 1.462123 3.571835 0.000000 3.251666 1.848001 2.723608 2.686304 4.052561 0.000000 4.725428 3.891594 2.329641 4.520608 1.517860 4.997561 0.000000 3.334046 2.642739 3.328362 1.444442 3.795701 4.059679 4.722830 0.000000 3.041069 2.833986 2.126328 3.407875 1.104845 4.522803 2.187674 3.212386 0.000000 3.081814 3.011101 2.090500 4.264765 1.107966 4.231116 2.192100 4.570914 1.815203 0.000000 3.916446 2.465250 3.459335 2.610862 4.848369 1.102236 5.721373 4.025528 5.194530 5.177372 0.000000 4.009485 2.466049 2.649914 3.319355 4.015155 1.101705 4.673534 4.694010 4.703753 4.197799 1.776554 0.000000 3.264440 2.476657 3.479296 3.532425 4.634856 1.100101 5.700253 4.807787 5.109940 4.567589 1.779369 1.780810 0.000000 5.315887 4.785449 3.317209 5.436014 2.172604 5.995992 1.095582 5.447105 2.577076 2.552200 6.759571 5.700322 6.625769 0.000000 5.180753 4.176669 2.534668 4.955461 2.169343 4.896940 1.099481 5.424094 3.099776 2.549239 5.664628 4.350495 5.562475 1.776791 0.000000 5.168315 4.089140 2.604111 4.306894 2.174207 5.189383 1.098001 4.407173 2.527553 3.108204 5.731257 4.877176 6.041357 1.778786 1.759180 0.000000 4.324257 3.518184 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0.01016 0.00668 0.03607 0.03486 -0.03888 0.00341 0.10122 -0.06681 -0.00394 0.00713 0.00760 -0.05364 0.01910 -0.00279 -0.00316 -0.11251 0.08431 -0.13334 0.00949 -0.01299 0.12953 0.06958 -0.17891 0.06116 -0.46941 -0.76080 -0.39608 0.36459 0.62576 -0.89364 0.17660 -0.03416 1.34294 -0.41009 -0.19591 -0.55056 -0.70585 0.27682 -0.57210 0.27627 0.08509 0.24418 -0.00011 -0.15164 0.15271 0.08584 0.05013 0.21434 0.45087 0.23964 -0.10999 0.21046 0.01338 -0.11216 0.09568 0.02854 -0.27908 0.43181 -0.01799 -0.31244 0.30739 -0.45603 -0.95634 -0.74681 0.66954 0.51877 -0.59522 -0.12555 0.49168 -0.02762 -0.13903 -0.55862 -0.32669 0.11212 1.68558 0.88767 -1.11283 0.26867 0.41527 -0.01956 -0.27504 0.03890 0.03002 0.07763 -0.02178 -0.07329 -0.03415 0.03093 0.01711 0.10104 -0.17205 0.02021 0.01969 0.01596 0.02192 0.00670 0.00290 -0.00003 -0.00003 -0.00014 0.00002 0.00003 -0.00059 -0.00002 0.00002 -0.00044 -0.00044 0.00010 0.00027 0.00020 0.00001 0.00016 0.00029 0.01267 -0.01548 -0.02152 -0.00332 0.04064 0.10621 0.03057 0.06918 0.10580 0.02055 0.06487 -0.12357 0.11976 0.04193 0.02176 0.01993 -0.06125 -0.04016 0.01464 0.11029 -0.02035 -0.11574 0.04909 -0.00823 0.03014 0.00823 -0.02827 0.02694 0.00200 -0.00604 -0.01265 -0.01318 0.03655 0.04163 -0.05328 0.05650 0.01535 -0.06396 -0.02818 -0.00413 0.04707 0.09274 0.00466 0.04888 -0.00112 0.01033 -0.02245 0.02566 0.01209 0.03059 0.01521 -0.03936 0.00781 0.01696 0.08034 -0.09819 0.09296 -0.01752 -0.02191 0.11145 0.12958 -0.03266 -0.08956 -0.13997 -0.19358 0.12325 -0.19291 0.01913 0.16048 -0.08456 -0.04599 0.19916 0.17420 -0.97512 -0.11533 0.13731 -0.02404 -0.45844 0.01785 0.07959 0.35987 -0.66153 0.35486 0.09977 0.19895 -0.13362 0.00732 -0.03280 0.02954 -0.03472 -0.01059 -0.01194 0.04106 0.03340 -0.01696 0.02559 0.00087 -0.00251 0.01010 0.00695 0.00644 0.00660 0.00009 -0.00005 -0.00033 0.00023 0.00048 0.00437 -0.00026 -0.00011 0.00134 -0.00054 -0.00016 -0.00142 -0.00067 0.00000 -0.00003 0.00022 -0.00433 0.00125 0.00358 0.00229 -0.00040 0.00406 0.00590 0.02021 0.05306 0.01457 0.02934 -0.05713 0.08278 0.02134 0.01693 0.03189 -0.05104 -0.03128 0.00623 0.09851 -0.02582 -0.12512 0.04804 -0.06436 0.02621 0.04599 -0.05414 0.13735 0.05973 -0.24298 -0.42574 -0.17130 0.50350 0.59196 -1.17854 0.73079 0.33151 -1.01465 -0.14700 0.02170 0.56179 1.15293 -0.03487 0.32352 0.01676 0.00910 -0.18924 0.13999 0.09163 0.21380 0.22374 -0.13878 0.03114 0.07378 0.15632 -0.16946 0.09411 0.03085 -0.06858 0.07265 -0.08677 -0.13531 0.09759 -0.64520 -0.11873 0.58100 -0.08896 -0.32299 -0.78213 0.39405 0.73505 -0.41546 -1.00482 1.48198 0.09098 0.01629 0.11305 0.92928 0.26174 -0.05331 -0.40269 1.46762 0.04375 0.03836 0.19686 0.10249 -0.00197 0.00048 0.02446 0.15277 0.01057 0.00610 0.03502 -0.10426 0.07978 -0.17916 0.01117 0.03006 0.02502 -0.00232 0.01009 -0.01858 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S 0.74107 1.22732 0.97757 1.00956 1.06157 0.95118 1.80394 1.78846 1.80498 0.21050 0.21259 0.21055 0.76249 0.57901 0.77325 0.87222 0.36403 0.90121 0.74225 1.22730 0.95362 1.02667 1.02986 0.39153 1.82814 1.83389 1.83205 0.16635 0.16151 0.16479 0.53263 0.65716 0.59095 0.34473 0.27326 0.44097 1.13235 0.85942 0.93137 0.95531 1.07587 1.17133 1.19430 0.31589 0.42306 0.42387 1.13235 0.85943 0.93482 0.93841 1.21139 1.19140 1.03883 0.43811 0.44804 0.27853 1.17443 0.81425 0.75032 0.59028 0.85371 0.87168 0.85402 0.08332 0.11305 0.12627 1.17414 0.81437 0.71549 0.80780 0.95788 0.93134 0.87596 0.23695 0.19286 0.17436 1.17421 0.81434 0.72790 0.66868 0.89850 0.90152 0.92745 0.16513 0.17345 0.21532 1.17433 0.81438 0.74870 0.65963 0.95654 0.96660 0.72386 0.19135 0.19642 0.05906 0.51551 0.26673 0.51223 0.25118 0.49945 0.21591 0.50014 0.21928 0.50149 0.22948 0.51158 0.27947 0.50975 0.25545 0.51118 0.26018 0.51273 0.24547 0.51785 0.25971 0.50941 0.24272 0.8484 -1.5365 -0.9342 1.9883 -61.9071 -72.7633 -57.3020 2.6945 0.7824 -3.5860 2.0837 -8.7725 6.6888 2.6945 0.7824 -3.5860 34.3175 -45.9617 -97.3712 15.8326 -12.0698 -47.1407 3.2452 -21.7922 -45.1536 2.5165 -894.0932 -516.2203 -682.2207 53.7619 125.1788 52.0183 -61.4335 96.9599 -63.5895 -239.0609 -266.7100 -209.3896 -18.8163 43.8140 24.3738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.08036099999998 AuxInfo=1/0/N:7,8,6,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.078373 0.000000 3.233759 1.746983 0.000000 3.228758 1.751302 2.797664 0.000000 3.544314 2.805351 1.488268 3.700862 0.000000 3.415128 1.843802 2.722977 2.727812 4.142396 0.000000 4.823697 4.045977 2.420416 5.035680 1.527093 4.983028 0.000000 3.506389 2.788343 3.697372 1.475201 4.106446 4.126125 5.567141 0.000000 4.016861 3.214524 2.117700 3.579874 1.107249 4.691016 2.188404 3.679322 0.000000 2.895619 2.874290 2.126570 3.977157 1.107974 4.382488 2.196238 4.213601 1.804762 0.000000 3.619368 2.435534 3.701899 2.948798 5.062202 1.099409 6.017624 4.248649 5.536395 5.185058 0.000000 4.313045 2.424281 2.819946 2.822389 4.305622 1.100730 5.006250 4.295841 4.728421 4.796962 1.804127 0.000000 3.624501 2.434308 2.940366 3.705967 4.266165 1.099510 4.859042 5.044376 5.024482 4.425759 1.804569 1.803819 0.000000 5.411758 4.915252 3.392607 5.825053 2.167514 6.016647 1.105943 6.138681 2.524239 2.553764 7.021894 6.076705 5.900239 0.000000 4.821223 4.184697 2.689750 5.461882 2.176958 4.860577 1.103081 6.154159 3.104634 2.529407 5.899720 4.991077 4.496649 1.793304 0.000000 5.551985 4.399508 2.656520 5.159366 2.178416 5.100697 1.103366 5.792945 2.541003 3.111179 6.172076 4.883064 5.044312 1.791978 1.791408 0.000000 4.406822 3.649843 4.638126 2.060717 5.150285 4.678386 6.573223 1.100699 4.669917 5.309995 4.612095 4.741449 5.690895 7.161091 7.174287 6.704366 0.000000 4.010559 3.240608 3.631061 2.129598 3.719528 4.718681 5.112517 1.105338 3.034988 3.946649 5.042877 4.763471 5.565719 5.554598 5.858907 5.287857 1.806398 0.000000 2.878057 2.884876 4.007219 2.135142 4.261266 4.380210 5.784327 1.106753 3.961467 4.074139 4.412539 4.800244 5.184267 6.282482 6.280950 6.201818 1.811339 1.812309 0.000000 1.5382462 0.9192990 0.8817711 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 14395 LenC2= 2918 LenP2D= 9379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.91557071063 -1047.97598408399 -0.060413373359 -1048.16645257563 -0.190468491641 -1048.17364800222 -0.007195426590 -1048.20351558144 -0.029867579221 -1048.20376861492 -0.000253033477 -1048.20384724750 -0.000078632580 -1048.20385338283 -0.000006135338 -1048.20385465037 -0.000001267533 -1048.20398714127 -0.000132490904 -1048.20398746231 -0.000000321041 -1048.20398746199 0.000000000320 -1048.20398746853 -0.000000006538 -1048.20398746952 -0.000000000990 -1048.20398746973 -0.000000000210 -1048.20398746973 -0.000000000001 -1048.20398746974 -0.000000000008 -1048.20398747 17 1.045389630865e+03 -3.684483852031e+03 9.886485955036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25673902. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33791507e-01 -6.04523388e-01 -3.67525420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 15 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010303993 0.080032779 -0.003895630 -0.007798130 -0.040117725 0.055459177 0.027671732 -0.015539354 -0.005603295 -0.020598915 -0.019993923 -0.005319186 0.015682378 -0.004270183 -0.003132402 -0.001372784 -0.008849978 0.009211923 0.006724602 -0.001843245 -0.003409177 -0.017317341 -0.012457183 -0.011482312 0.000532898 0.002632166 0.000460061 -0.001044389 0.001367170 -0.004424880 -0.000992456 0.001765170 -0.004133905 0.001950462 0.001227578 -0.003931071 0.000767062 0.003858033 -0.003726025 0.003969436 0.003707779 -0.003976089 0.001296989 0.001223255 0.003560043 -0.003438621 -0.001315580 -0.002884147 -0.000374250 0.002652595 -0.006930198 0.003681230 0.001665893 -0.005746452 0.000964089 0.004254755 -0.000096436 0.080032779 0.015981145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.23103534267 -1048.23106107560 -0.000025732930 -1048.23106035194 0.000000723661 -1048.23106136631 -0.000001014369 -1048.23106137559 -0.000000009276 -1048.23106138043 -0.000000004843 -1048.23106138060 -0.000000000171 -1048.23106138062 -0.000000000023 -1048.23106138063 -0.000000000008 -1048.23106138 9 1.044582443082e+03 -3.632343771164e+03 9.631777862288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25670832. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.050932 -76.480162 -18.791274 -18.789230 -9.955739 -9.948380 -9.921034 -9.893705 -7.651581 -6.451495 -5.677893 -5.664306 -5.663968 -4.668588 -4.668310 -4.665510 -0.951523 -0.924945 -0.721672 -0.679671 -0.643532 -0.628870 -0.566908 -0.514042 -0.461179 -0.426848 -0.418780 -0.409567 -0.399856 -0.392189 -0.373966 -0.370896 -0.342993 -0.341760 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S 0.74112 1.22724 0.97866 1.00951 1.07050 0.94208 1.80442 1.78387 1.80504 0.21121 0.21402 0.21132 0.75758 0.50260 0.76307 0.93200 0.39090 0.95639 0.74234 1.22718 0.95550 1.02587 1.03060 0.47668 1.82576 1.83174 1.83043 0.16732 0.16280 0.16567 0.49343 0.60927 0.55994 0.35143 0.34527 0.40008 1.13248 0.85935 0.94117 0.95925 1.05457 1.18455 1.14499 0.35823 0.45076 0.39624 1.13247 0.85937 0.94252 0.94598 1.13969 1.16617 1.08054 0.41140 0.45364 0.33985 1.17446 0.81426 0.74985 0.59685 0.84706 0.91698 0.80382 0.05455 0.15411 0.09964 1.17416 0.81436 0.72090 0.79630 0.95827 0.92473 0.87458 0.22298 0.19236 0.17250 1.17423 0.81437 0.72806 0.67234 0.85919 0.92744 0.92882 0.11054 0.21615 0.21977 1.17438 0.81442 0.74943 0.66670 0.91915 0.93769 0.76795 0.18238 0.17748 0.08789 0.51610 0.27694 0.50909 0.25652 0.50048 0.22724 0.49881 0.21731 0.50044 0.22758 0.50682 0.28467 0.50866 0.26034 0.50866 0.26030 0.51211 0.24659 0.51353 0.26557 0.50558 0.24947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O C C C C H H H H H H H H H H H -0.301539 0.798683 -0.481589 -0.471616 -0.211583 -0.851151 -0.650918 -0.477469 0.206964 0.234387 0.272279 0.283882 0.271980 0.208504 0.230997 0.231043 0.241299 0.220900 0.244948 0.00000 2.12392598e-01 -7.01048192e-01 -4.42400066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5398 -1.7819 -1.1245 2.1751 -60.1988 -73.3675 -57.7670 1.9364 0.4605 -4.7711 3.5790 -9.5897 6.0107 1.9364 0.4605 -4.7711 27.7264 -45.8485 -100.9746 15.5337 -9.9845 -49.6914 3.9890 -23.4627 -45.1119 3.6854 -1062.7885 -536.1793 -647.0240 51.3855 104.7719 46.8737 -53.1324 80.6360 -58.1140 -286.5411 -285.6394 -215.2290 -11.5020 33.0323 26.9724 0 -1048.2310614 4.641E-9 3.722E-5 2.6608861,-7.1297293,4.4688432,1.4396978,0.34235,-3.5472281 C01 [X(C4H11O2P1S1)] 0.2123926 -0.7010482 -0.4424001 @ 0.000005781 0.000012937 0.000003123 -0.000090898 -0.000085046 -0.000067688 0.000049551 0.000057507 0.000092486 0.000092376 0.000086180 -0.000012396 -0.000009879 -0.000057166 -0.000040840 -0.000040189 -0.000089000 0.000019332 0.000008465 -0.000016934 0.000032231 -0.000032880 -0.000001864 -0.000041960 0.000004443 0.000024377 0.000015196 0.000016529 0.000011845 0.000017995 -0.000028553 0.000005985 -0.000032081 -0.000012590 0.000007441 -0.000010515 -0.000019901 0.000000473 -0.000009700 0.000013489 0.000007914 0.000030175 -0.000013363 -0.000000668 0.000027853 0.000006770 0.000003384 0.000018123 0.000010574 0.000019329 -0.000024059 0.000018192 -0.000002461 -0.000007101 0.000022082 0.000015767 -0.000010174 143.08036099999998 AuxInfo=1/0/N:7,8,6,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000186666 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H11O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.08036099999998 0 1 AuxInfo=1/0/N:7,8,6,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21854.inp" -scrdir="/scratch/" chk=000186666-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000095 0.140864 0.039448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.234187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.3524592903 118 260 118 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.08036099999998 AuxInfo=1/0/N:7,8,6,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.078373 0.000000 3.233759 1.746984 0.000000 3.228759 1.751302 2.797665 0.000000 3.544314 2.805351 1.488267 3.700862 0.000000 3.415129 1.843802 2.722978 2.727813 4.142396 0.000000 4.823697 4.045977 2.420415 5.035680 1.527093 4.983028 0.000000 3.506389 2.788342 3.697372 1.475200 4.106446 4.126125 5.567141 0.000000 4.016861 3.214524 2.117700 3.579874 1.107249 4.691017 2.188404 3.679322 0.000000 2.895619 2.874289 2.126569 3.977157 1.107973 4.382489 2.196239 4.213600 1.804762 0.000000 3.619369 2.435534 3.701899 2.948799 5.062202 1.099408 6.017624 4.248649 5.536396 5.185058 0.000000 4.313045 2.424282 2.819947 2.822390 4.305621 1.100730 5.006249 4.295841 4.728421 4.796961 1.804127 0.000000 3.624501 2.434308 2.940366 3.705967 4.266164 1.099510 4.859042 5.044375 5.024483 4.425758 1.804569 1.803818 0.000000 5.411758 4.915252 3.392606 5.825053 2.167514 6.016647 1.105943 6.138680 2.524238 2.553764 7.021894 6.076704 5.900239 0.000000 4.821223 4.184697 2.689750 5.461883 2.176958 4.860578 1.103082 6.154158 3.104635 2.529407 5.899720 4.991077 4.496649 1.793304 0.000000 5.551985 4.399508 2.656519 5.159367 2.178416 5.100698 1.103366 5.792944 2.541002 3.111179 6.172076 4.883064 5.044312 1.791977 1.791409 0.000000 4.406823 3.649843 4.638127 2.060716 5.150285 4.678386 6.573224 1.100700 4.669917 5.309995 4.612096 4.741450 5.690895 7.161091 7.174288 6.704366 0.000000 4.010560 3.240608 3.631061 2.129598 3.719528 4.718682 5.112517 1.105339 3.034988 3.946648 5.042877 4.763472 5.565719 5.554598 5.858907 5.287857 1.806398 0.000000 2.878057 2.884876 4.007220 2.135142 4.261266 4.380211 5.784328 1.106753 3.961468 4.074139 4.412540 4.800245 5.184267 6.282482 6.280951 6.201818 1.811339 1.812309 0.000000 C4H11O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.08036099999998 AuxInfo=1/0/N:7,8,6,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s5;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 1.5382460 0.9192990 0.8817711 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= 3081 NPrTT= 14395 LenC2= 2918 LenP2D= 9379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.93333367822 -1047.96251081520 -0.029177136975 -1048.17895946543 -0.216448650232 -1048.16487798618 0.014081479255 -1048.22839782709 -0.063519840915 -1048.23065905785 -0.002261230761 -1048.23092360856 -0.000264550708 -1048.23094929733 -0.000025688766 -1048.23095836788 -0.000009070550 -1048.23099501697 -0.000036649089 -1048.23099520018 -0.000000183219 -1048.23099517147 0.000000028717 -1048.23099523145 -0.000000059987 -1048.23099524415 -0.000000012694 -1048.23099524427 -0.000000000126 -1048.23099524432 -0.000000000044 -1048.23099524432 -0.000000000006 -1048.23099524 17 1.044582782439e+03 -3.632344587447e+03 9.631783504727e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25671028. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25660425. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.26D-15 1.67D-09 XBig12= 1.61D+02 4.64D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.26D-15 1.67D-09 XBig12= 2.79D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 5.26D-15 1.67D-09 XBig12= 1.44D-01 7.57D-02. 57 vectors produced by pass 3 Test12= 5.26D-15 1.67D-09 XBig12= 3.66D-05 7.08D-04. 31 vectors produced by pass 4 Test12= 5.26D-15 1.67D-09 XBig12= 2.79D-09 9.92D-06. 3 vectors produced by pass 5 Test12= 5.26D-15 1.67D-09 XBig12= 1.85D-13 7.95D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.144 1.046 84.407 -2.651 -4.151 95.814 143.077 2.952 137.090 -16.930 -32.972 210.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT408.400S 2017-10-13T11:03:56.000+02:00 -88.05091 -76.48015 -18.79128 -18.78920 -9.95573 -9.94838 -9.92103 -9.89370 -7.65156 -6.45149 -5.67787 -5.66428 -5.66394 -4.66858 -4.66830 -4.66550 -0.95152 -0.92494 -0.72167 -0.67967 -0.64352 -0.62887 -0.56690 -0.51404 -0.46118 -0.42684 -0.41878 -0.40957 -0.39986 -0.39219 -0.37396 -0.37089 -0.34299 -0.34176 -0.32866 -0.29095 -0.28990 -0.25536 -0.24230 -0.20612 -0.20456 -0.05544 -0.00949 -0.00400 0.03696 0.07794 0.08075 0.10236 0.11421 0.12087 0.13098 0.15503 0.16110 0.16385 0.16660 0.17529 0.17613 0.18817 0.19282 0.22418 0.23530 0.24677 0.25497 0.26646 0.27257 0.28220 0.29764 0.30763 0.32355 0.35091 0.42980 0.46460 0.48010 0.48826 0.54017 0.56373 0.59881 0.60965 0.66127 0.69352 0.73529 0.79210 0.82594 0.83099 0.83947 0.87405 0.89504 0.94985 0.97023 0.99458 1.04635 1.06338 1.06773 1.07346 1.07586 1.07909 1.09476 1.11988 1.20806 1.24762 1.51811 1.62785 4.59260 4.67932 4.74728 5.15217 5.15258 5.20677 6.22266 7.29670 22.47326 22.49920 22.55138 22.61736 41.43500 41.48999 166.58384 191.48908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O C C C C H H H H H H H H H H H -0.301563 0.798817 -0.481692 -0.471655 -0.211343 -0.851182 -0.650901 -0.477468 0.206915 0.234322 0.272272 0.283867 0.271983 0.208489 0.230989 0.231031 0.241292 0.220884 0.244943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S P O O C C C C -0.301563 0.798817 -0.481692 -0.471655 0.229894 -0.023060 0.019608 0.229651 0.00000 3.83817497e-01 5.71667143e-01 -5.08265935e-01 9.51440755e+01 1.04603558e+00 8.44065707e+01 -2.65084296e+00 -4.15142286e+00 9.58136223e+01 -29.4373 -15.3734 0.0003 0.0012 0.0028 4.6139 15.1961 54.0746 70.1163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6582 53.8216 70.0727 97.1334 132.6260 159.0763 169.1054 186.3807 230.4182 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