Gaussian 09 GINC-KIMIK2065 CBGUSER 000089112 EM64L-G09RevD.01 15-Jun-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 224.21649999999988 0 1 AuxInfo=1/0/N:12,13,11,8,10,9,14,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:20SSOO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;;s1;s2;s6s9;s8s9;s8;s10s12;s2s6s7;s11;s12;s13;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17022.inp" -scrdir="/scratch/" chk=000089112.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 000089112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 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 R19 R20 R21 1 1 1 1 2 2 3 6 6 7 7 7 8 8 9 9 10 11 12 12 13 3 4 5 8 9 14 18 10 14 14 19 20 11 12 10 11 13 15 13 16 17 1.6344 1.455 1.4541 1.7481 1.7243 1.7103 0.9861 1.3874 1.3125 1.3596 1.0146 1.0146 1.3972 1.3905 1.3981 1.4043 1.412 1.0857 1.3979 1.0868 1.0863 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 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 A33 3 3 3 4 4 5 9 1 10 14 14 19 1 1 11 2 2 10 6 6 9 8 8 9 8 8 13 10 10 12 2 2 6 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 14 18 14 19 20 20 11 12 12 10 11 11 9 13 13 9 15 15 13 16 16 12 17 17 6 7 7 107.0078 108.1357 105.1595 120.7368 107.9185 106.8766 89.6737 115.3962 109.5679 121.7908 121.772 116.4372 119.4572 119.6729 120.8699 109.0831 129.039 121.8779 115.167 126.1564 118.6766 118.2911 121.6705 120.0363 120.5365 121.1848 118.2771 119.748 120.3045 119.9474 116.5083 119.2901 124.2016 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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 5 8 3 3 4 4 5 5 14 14 9 9 14 14 10 10 19 19 20 20 1 1 12 12 1 1 11 11 2 2 11 11 2 2 10 10 6 6 9 9 8 8 16 16 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 3 3 3 8 8 8 8 8 8 9 9 14 14 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 11 12 11 12 11 12 10 11 6 7 9 13 2 7 2 6 2 6 9 15 9 15 13 16 13 16 6 13 6 13 8 15 8 15 12 17 12 17 10 17 10 17 -52.6702 175.8315 61.9252 90.0127 -90.0034 -156.0271 23.9568 -24.7714 155.2126 -0.0062 -179.9824 -0.027 179.9903 -0.0559 179.9406 0.0512 -179.9671 -0.0298 179.989 -179.9906 0.0282 179.9837 -0.54 0.0 179.4762 -179.9823 0.4989 0.0014 -179.5175 0.0366 -179.9602 -179.9851 0.018 179.9636 0.4785 -0.01 -179.495 179.9873 -0.1095 -0.0162 179.8869 0.0068 -179.8966 179.5394 -0.364 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|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-06 109 120 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4830 LenP2D= 15935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.70D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00284 0.01760 0.01886 0.01990 0.02017 0.02033 0.02067 0.02116 0.02182 0.02208 0.02225 0.02234 0.02375 0.02595 0.08151 0.11146 0.13215 0.14063 0.15203 0.15893 0.15999 0.16007 0.16364 0.17021 0.18616 0.21219 0.22595 0.23192 0.24525 0.24908 0.25147 0.25610 0.25666 0.27423 0.29493 0.32938 0.35225 0.35264 0.35662 0.40248 0.41135 0.44046 0.45139 0.45209 0.45283 0.46059 0.46799 0.48515 0.50347 0.53237 0.56172 0.65101 0.88521 RFO step: Lambda=-1.22263184D-07. 1 2 0.00082670 0.00000042 0.00000041 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A33 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.51751 3.05808 3.05999 3.51505 3.43304 3.53486 1.89294 2.64679 2.49811 2.58400 1.91979 1.92490 2.65911 2.66289 2.72281 2.64823 2.67686 2.06686 2.65981 2.06729 2.06519 1.88652 1.88923 1.68173 2.10549 1.93088 1.92120 1.50372 1.87314 1.95175 2.13134 2.06205 2.08979 2.04449 2.05994 2.17869 1.92813 2.22568 2.12937 2.01992 2.17660 2.08665 2.01928 2.10692 2.15682 2.06580 2.09796 2.11929 2.08654 2.07997 2.11667 2.02125 2.08017 2.18176 1.11904 -1.18885 3.11158 1.59896 -1.55438 -2.72819 0.40165 -0.35743 2.77241 -0.00068 -3.13870 -0.00010 3.14102 -0.00147 -3.13568 0.00089 -3.14020 0.00165 -3.14046 -3.14065 0.00042 3.12501 0.00168 -0.00395 -3.12728 -3.12491 -0.00076 0.00395 3.12809 0.00138 3.13599 3.13962 -0.00895 -3.13920 -0.01645 0.00635 3.12910 -3.14061 -0.00182 0.00863 -3.13576 -0.00616 3.13829 -3.13008 0.01437 0.00012 0.00005 -0.00006 0.00009 -0.00003 -0.00013 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 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 0.00045 0.00006 -0.00029 0.00040 0.00032 -0.00040 0.00000 -0.00004 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00008 0.00000 0.00006 -0.00001 0.00002 0.00002 0.00000 0.00046 -0.00037 -0.00012 -0.00005 -0.00023 0.00028 -0.00001 0.00016 -0.00006 0.00000 0.00005 -0.00006 -0.00008 0.00003 0.00005 -0.00011 -0.00007 0.00017 0.00005 0.00004 -0.00009 -0.00014 0.00014 0.00000 0.00003 0.00004 -0.00007 -0.00003 0.00004 -0.00001 0.00013 -0.00003 -0.00010 -0.00020 -0.00021 -0.00038 -0.00086 -0.00107 -0.00046 -0.00067 -0.00048 -0.00069 0.00002 -0.00004 0.00001 0.00002 0.00006 0.00005 -0.00004 -0.00005 0.00007 0.00008 0.00001 0.00002 -0.00029 -0.00017 -0.00007 0.00005 0.00024 0.00010 0.00002 -0.00013 -0.00005 -0.00004 0.00001 0.00002 0.00012 0.00000 0.00005 -0.00007 -0.00006 0.00002 -0.00007 0.00001 0.00005 -0.00003 0.00020 0.00011 0.00040 0.00007 0.00000 0.00004 -0.00024 -0.00021 0.00002 0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00005 0.00008 0.00000 -0.00005 0.00008 0.00007 -0.00039 -0.00004 0.00000 0.00007 -0.00007 0.00002 -0.00005 0.00003 0.00001 0.00006 -0.00007 -0.00005 0.00003 0.00002 0.00003 0.00004 -0.00007 -0.00003 0.00001 0.00003 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00067 0.00074 0.00063 -0.00053 -0.00053 -0.00055 -0.00055 -0.00053 -0.00053 0.00002 0.00003 -0.00009 0.00002 -0.00012 -0.00011 0.00013 0.00002 -0.00002 0.00009 -0.00008 0.00004 0.00028 -0.00001 0.00028 -0.00001 -0.00014 -0.00003 -0.00014 -0.00003 0.00005 0.00004 0.00004 0.00003 -0.00024 0.00007 -0.00022 0.00009 0.00011 -0.00008 0.00013 -0.00006 -0.00007 0.00012 -0.00018 0.00001 0.00085 0.00013 -0.00030 0.00044 0.00008 -0.00062 0.00002 0.00003 0.00008 0.00003 0.00002 -0.00001 -0.00003 -0.00006 -0.00002 0.00003 0.00004 0.00000 0.00004 0.00001 0.00000 0.00042 -0.00042 -0.00004 -0.00005 -0.00028 0.00037 0.00007 -0.00023 -0.00011 0.00000 0.00013 -0.00013 -0.00006 -0.00002 0.00008 -0.00010 0.00000 0.00010 0.00000 0.00006 -0.00006 -0.00011 0.00018 -0.00007 -0.00001 0.00005 -0.00004 -0.00001 0.00007 -0.00007 0.00014 -0.00005 -0.00009 0.00046 0.00053 0.00025 -0.00139 -0.00159 -0.00102 -0.00122 -0.00101 -0.00122 0.00004 -0.00001 -0.00008 0.00004 -0.00006 -0.00006 0.00009 -0.00003 0.00004 0.00017 -0.00006 0.00006 0.00000 -0.00018 0.00022 0.00004 0.00010 0.00007 -0.00012 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00012 0.00007 -0.00017 0.00001 0.00005 -0.00005 0.00006 -0.00005 -0.00002 0.00009 0.00001 0.00012 3.51836 3.05821 3.05969 3.51549 3.43312 3.53425 1.89295 2.64682 2.49819 2.58403 1.91981 1.92489 2.65908 2.66283 2.72280 2.64826 2.67689 2.06686 2.65985 2.06730 2.06519 1.88695 1.88881 1.68170 2.10544 1.93060 1.92156 1.50379 1.87292 1.95165 2.13134 2.06218 2.08967 2.04443 2.05992 2.17877 1.92803 2.22568 2.12947 2.01991 2.17666 2.08659 2.01917 2.10710 2.15676 2.06579 2.09801 2.11924 2.08653 2.08004 2.11660 2.02140 2.08012 2.18167 1.11950 -1.18832 3.11184 1.59757 -1.55598 -2.72921 0.40043 -0.35844 2.77120 -0.00065 -3.13871 -0.00018 3.14106 -0.00153 -3.13573 0.00098 -3.14023 0.00170 -3.14029 -3.14072 0.00048 3.12500 0.00149 -0.00373 -3.12724 -3.12481 -0.00070 0.00382 3.12793 0.00138 3.13599 3.13967 -0.00891 -3.13931 -0.01638 0.00618 3.12911 -3.14056 -0.00187 0.00869 -3.13581 -0.00618 3.13838 -3.13006 0.01450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000025 0.004175 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.294827e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 3 6 6 7 7 7 8 8 9 9 10 11 12 12 13 3 4 5 8 9 14 18 10 14 14 19 20 11 12 10 11 13 15 13 16 17 1.8614 1.6183 1.6193 1.8601 1.8167 1.8706 1.0017 1.4006 1.3219 1.3674 1.0159 1.0186 1.4071 1.4091 1.4408 1.4014 1.4165 1.0937 1.4075 1.094 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A33 3 3 3 4 4 5 9 1 10 14 14 19 1 1 11 2 2 10 6 6 9 8 8 9 8 8 13 10 10 12 2 2 6 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 14 18 14 19 20 20 11 12 12 10 11 11 9 13 13 9 15 15 13 16 16 12 17 17 6 7 7 108.0898 108.245 96.3563 120.6359 110.6314 110.0764 86.1571 107.3232 111.8272 122.1168 118.1468 119.7364 117.1407 118.026 124.8295 110.4736 127.5222 122.0038 115.7326 124.7098 119.5562 115.6965 120.7178 123.5768 118.3617 120.2043 121.4262 119.55 119.1736 121.2762 115.8093 119.1849 125.0058 -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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 5 8 3 3 4 4 5 5 14 14 9 9 14 14 10 10 19 19 20 20 1 1 12 12 1 1 11 11 2 2 11 11 2 2 10 10 6 6 9 9 8 8 16 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 3 3 3 8 8 8 8 8 8 9 9 14 14 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 18 18 18 11 12 11 12 11 12 10 11 6 7 9 13 2 7 2 6 2 6 9 15 9 15 13 16 13 16 6 13 6 13 8 15 8 15 12 17 12 17 10 17 10 64.1161 -68.1162 178.2805 91.6137 -89.0596 -156.3138 23.0128 -20.4793 158.8474 -0.0392 -179.834 -0.0059 179.9671 -0.0843 -179.661 0.0508 -179.9204 0.0948 -179.9349 -179.9461 0.0241 179.0497 0.0961 -0.2262 -179.1798 -179.044 -0.0437 0.2261 179.2263 0.079 179.6789 179.887 -0.513 -179.8628 -0.9425 0.364 179.2842 -179.9439 -0.1042 0.4945 -179.6658 -0.3528 179.811 -179.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.21649999999988 AuxInfo=1/0/N:12,13,11,8,10,9,14,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:20SSOO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;;s1;s2;s6s9;s8s9;s8;s10s12;s2s6s7;s11;s12;s13;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.549694 0.000000 1.634353 6.140340 0.000000 1.455011 6.609677 2.485821 0.000000 1.454059 5.546660 2.502963 2.528629 0.000000 5.935325 2.579071 6.555645 6.554388 6.484381 0.000000 7.755274 2.654999 8.321721 8.585671 7.994292 2.361653 0.000000 1.748066 4.067085 2.687204 2.595737 2.577954 4.187766 6.072890 0.000000 4.018793 1.724254 4.701641 4.970947 4.301621 2.351446 3.750279 2.405025 0.000000 4.553249 2.550312 5.224755 5.185481 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74092 1.22756 0.97484 1.00657 1.16601 0.35386 1.80070 1.80121 1.79689 0.20784 0.20673 0.20887 0.76381 0.77088 0.70935 0.43762 0.23776 0.41363 0.74101 1.22739 0.97711 1.00681 1.09311 0.79708 1.79145 1.79963 1.80829 0.21099 0.20941 0.20856 0.62296 0.73242 0.83607 0.25147 0.47087 0.84327 1.13234 0.85943 0.93926 0.94441 1.30511 1.15176 1.00875 0.54667 0.40429 0.29171 1.13255 0.85903 0.96036 1.00873 1.17984 1.04852 1.17595 0.41692 0.34173 0.41742 1.13258 0.85900 0.96394 1.01574 1.25556 0.99700 1.14441 0.46763 0.28999 0.40234 1.15964 0.83042 0.87832 0.72158 0.95700 1.06906 0.93870 0.01248 0.14599 0.29369 1.15901 0.83141 0.81885 0.70853 0.95363 1.00309 1.21296 0.16493 0.18650 0.52140 1.17419 0.81393 0.74533 0.55735 0.85285 0.94984 0.88121 -0.05651 0.04447 0.26267 1.17424 0.81385 0.74347 0.66386 0.92153 0.88855 0.85783 0.00473 -0.00422 0.29049 1.17434 0.81390 0.77325 0.30310 0.87643 0.92837 0.80556 -0.01430 -0.19612 0.19394 1.17431 0.81402 0.74770 0.55797 0.89990 0.96735 0.76554 -0.04530 0.19075 0.18253 1.17434 0.81406 0.75238 0.52003 0.94424 0.93079 0.76060 0.04774 0.03436 0.23107 1.17435 0.81407 0.75278 0.53723 0.91152 0.94795 0.76854 -0.00677 0.17239 0.22845 1.17433 0.81410 0.78426 0.38290 0.88754 0.89764 0.82889 0.03591 0.20877 0.23108 0.51015 0.19792 0.51278 0.20370 0.51425 0.21723 0.47033 0.13116 0.49197 0.17558 0.48564 0.16774 -8.1797 -0.7152 2.6477 8.6272 -88.6933 -94.9967 -97.1530 -14.8130 8.8930 -2.9632 4.9210 -1.3823 -3.5387 -14.8130 8.8930 -2.9632 -289.0561 -49.9137 6.4762 -25.5491 0.1393 31.6042 3.4954 -19.7173 4.8431 -11.6899 -3518.3112 -706.8854 -201.3874 -121.7467 83.3702 25.4284 6.0856 21.6936 -12.0385 -859.8008 -769.2385 -172.7286 -42.7002 15.9083 0.3919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.21649999999988 AuxInfo=1/0/N:12,13,11,8,10,9,14,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:20SSOO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;;s1;s2;s6s9;s8s9;s8;s10s12;s2s6s7;s11;s12;s13;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.689332 0.000000 1.861388 6.188672 0.000000 1.618265 6.928007 2.820315 0.000000 1.619276 5.750992 2.823851 2.812732 0.000000 6.031797 2.720250 6.521772 6.788043 6.736899 0.000000 7.920780 2.804159 8.355549 8.889241 8.294251 2.385626 0.000000 1.860083 4.130340 2.773321 2.863553 2.854791 4.172140 6.122727 0.000000 4.088160 1.816685 4.689414 5.208904 4.492639 2.406278 3.856624 2.377815 0.000000 4.635494 2.684682 5.194614 5.411683 5.412488 1.400619 3.572016 2.775533 1.440850 0.000000 2.797848 2.892306 3.529077 4.095530 3.108588 3.714348 5.242819 1.407142 1.401382 2.485991 0.000000 2.812253 4.622551 3.512481 3.152142 4.106517 3.755296 6.012119 1.409141 2.821598 2.440132 2.496137 0.000000 4.124284 4.038543 4.700474 4.538083 5.246896 2.495551 4.852834 2.418908 2.469043 1.416531 2.882643 1.407510 0.000000 6.559711 1.870569 7.033747 7.528047 6.989979 1.321944 1.367393 4.755656 2.518703 2.255241 3.917104 4.684529 3.605965 0.000000 2.903763 3.157553 3.594548 4.390967 2.641911 4.609126 5.811475 2.179133 2.203522 3.496032 1.093735 3.474705 3.975577 4.571604 0.000000 2.917849 5.716195 3.556881 2.700087 4.412011 4.672112 6.996595 2.175659 3.914758 3.442980 3.470880 1.093962 2.187122 5.698045 4.352249 0.000000 4.996729 4.850406 5.499227 5.155042 6.226301 2.753857 5.115883 3.423240 3.456716 2.170279 3.975306 2.184621 1.092853 4.036631 5.068374 2.545308 0.000000 2.361895 7.107925 1.001699 3.013866 3.048619 7.518619 9.340662 3.669050 5.645164 6.182367 4.424053 4.396666 5.644616 8.019712 4.354119 4.295730 6.407429 0.000000 8.432272 2.923593 8.853646 9.507760 8.638638 3.298923 1.015910 6.703055 4.348207 4.344490 5.669646 6.761046 5.695175 2.092584 6.074064 7.786933 6.051930 9.817028 0.000000 8.520705 3.745013 8.941359 9.367480 9.026298 2.612783 1.018613 6.679726 4.551973 3.972266 5.953332 6.367748 5.086574 2.054612 6.624953 7.272450 5.132943 9.938853 1.759604 0.000000 1.4609620 0.2675252 0.2406975 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= 163 163 164 164 164 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4776 LenP2D= 15609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1399.91878117377 -1399.78274683502 0.136034338744 -1400.30983496960 -0.527088134579 -1400.36338396665 -0.053548997053 -1400.49293863584 -0.129554669187 -1400.49945381362 -0.006515177779 -1400.50118188332 -0.001728069697 -1400.50138269258 -0.000200809263 -1400.50142270243 -0.000040009850 -1400.50142474700 -0.000002044566 -1400.50134473691 0.000080010090 -1400.50134473578 0.000000001128 -1400.50134478058 -0.000000044805 -1400.50134492957 -0.000000148983 -1400.50134494093 -0.000000011367 -1400.50134494128 -0.000000000347 -1400.50134494139 -0.000000000105 -1400.50134494138 0.000000000008 -1400.50134494 18 1.397876939061e+03 -5.531236561321e+03 1.619618729258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21813813e+00 -2.81389160e-01 1.04167692e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.075371623 -0.018089942 0.029560404 0.004866226 0.083991622 -0.001112800 0.020726741 0.018821408 0.083879207 0.084821712 -0.133539658 -0.064717561 0.021045402 0.151417177 -0.057710337 -0.000623166 -0.026259915 0.000379877 -0.017136353 0.005892578 0.000377577 -0.043123305 0.001285713 0.006753832 0.042471045 0.002048636 -0.001285830 0.002107599 -0.031416412 0.000322565 -0.010747574 0.010000090 0.001113835 -0.005592420 -0.020908543 0.002898775 -0.001215511 -0.003312717 -0.000204879 -0.036594768 -0.030671633 0.000838380 0.005352594 0.004935042 -0.001318193 0.005847900 -0.002514255 -0.002187854 -0.003410671 -0.003731047 -0.000077817 0.001900343 -0.004759558 0.002659988 0.000624563 0.003085500 -0.000126822 0.004051266 -0.006274087 -0.000042346 0.151417177 0.037999029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1400.58904812981 -1400.58909877612 -0.000050646301 -1400.58908215338 0.000016622739 -1400.58909958301 -0.000017429633 -1400.58909458247 0.000005000535 -1400.58909273219 0.000001850282 -1400.58909479406 -0.000002061871 -1400.58909470022 0.000000093845 -1400.58909483498 -0.000000134760 -1400.58909484153 -0.000000006552 -1400.58909484211 -0.000000000579 -1400.58909484216 -0.000000000052 -1400.58909484218 -0.000000000016 -1400.58909484 13 1.395800387066e+03 -5.438421387783e+03 1.575110790124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.320285 -88.141302 -18.800995 -18.783764 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22733 0.97815 1.00474 1.16264 0.54390 1.79839 1.79667 1.79484 0.20890 0.20768 0.21027 0.71773 0.71097 0.65844 0.49995 0.26791 0.48089 0.74108 1.22728 0.97868 1.00632 1.09451 0.84898 1.78981 1.79607 1.80886 0.21180 0.21075 0.20921 0.59303 0.67510 0.83274 0.32307 0.51454 0.89420 1.13266 0.85919 0.96535 0.95947 1.06684 1.32730 0.94147 0.36551 0.57468 0.37539 1.13289 0.85885 0.98431 1.01195 1.14771 0.97338 1.13471 0.45203 0.36456 0.44371 1.13288 0.85886 0.98396 1.01164 1.23818 0.86440 1.15405 0.49956 0.30745 0.45519 1.15967 0.83042 0.87930 0.72624 0.95294 1.05484 0.94369 0.03188 0.14984 0.30647 1.15903 0.83140 0.81981 0.71665 0.94979 1.00436 1.20643 0.16485 0.18750 0.51834 1.17440 0.81394 0.74899 0.59270 0.76677 0.94279 0.87672 -0.05675 -0.02876 0.26099 1.17439 0.81387 0.73997 0.69560 0.89766 0.85553 0.83820 0.02770 -0.01229 0.28234 1.17441 0.81397 0.77350 0.32686 0.86020 0.91621 0.80103 -0.01606 -0.23516 0.19990 1.17433 0.81404 0.74966 0.56336 0.89955 0.95940 0.77061 -0.02148 0.16903 0.19345 1.17438 0.81409 0.75506 0.53898 0.93828 0.92127 0.75642 0.04882 0.05194 0.21599 1.17436 0.81409 0.75333 0.54397 0.90673 0.94217 0.77048 0.00781 0.16150 0.23296 1.17455 0.81411 0.77713 0.43904 0.86350 0.85133 0.79752 0.03393 0.18643 0.22612 0.50411 0.20035 0.50667 0.20931 0.51009 0.22051 0.47431 0.14414 0.48869 0.17222 0.48371 0.16995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O N N C C C C C C C H H H H H H 0.989540 0.243969 -0.567861 -0.504109 -0.506178 -0.035281 -0.558150 -0.091791 -0.312988 0.385144 -0.271947 -0.215220 -0.307408 -0.163652 0.295543 0.284014 0.269398 0.381546 0.339086 0.346344 0.00000 -2.82640983e+00 1.98119118e-01 5.35351605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1840 0.5036 1.3607 7.3291 -73.7866 -94.8762 -101.3664 -6.6685 9.3015 1.1491 16.2232 -4.8665 -11.3567 -6.6685 9.3015 1.1491 -221.7598 -45.5057 -7.0158 -27.7689 27.4848 52.3207 4.8391 -9.0661 2.1510 3.6253 -3177.5874 -771.5530 -257.0330 19.8259 237.5889 75.0947 -0.1464 -9.2954 -3.2393 -905.8653 -781.0629 -191.7740 14.5670 7.5142 50.2801 0 -1400.5890948 8.31E-9 4.599E-5 12.0615251,-3.6181235,-8.4434015,-4.9579023,6.9154398,0.8543042 C01[X(C7H6N2O3S2)] -2.8264098 0.1981191 0.5353516 @ 0.000036787 0.000101640 -0.000125721 -0.000059850 -0.000126897 -0.000008706 0.000005021 0.000034754 0.000128582 0.000016695 -0.000028930 -0.000040585 0.000020332 -0.000061797 0.000026000 -0.000028242 -0.000035856 -0.000001256 0.000012865 -0.000021326 -0.000000602 -0.000112960 -0.000050608 0.000026811 -0.000032278 0.000040919 0.000003285 0.000016779 -0.000011072 0.000000798 0.000044255 -0.000005284 -0.000020032 0.000027968 0.000018386 0.000005389 -0.000019220 -0.000007340 0.000001448 0.000094272 0.000135105 0.000006556 -0.000006264 0.000009550 -0.000005760 -0.000003147 -0.000010941 0.000002026 0.000008139 -0.000004586 0.000012871 0.000003725 0.000005235 -0.000007626 -0.000012180 0.000005592 -0.000005396 -0.000012696 0.000013454 0.000001918 224.21649999999988 AuxInfo=1/0/N:12,13,11,8,10,9,14,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:20SSOO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;;s1;s2;s6s9;s8s9;s8;s10s12;s2s6s7;s11;s12;s13;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000089112 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N2O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.21649999999988 0 1 AuxInfo=1/0/N:12,13,11,8,10,9,14,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:20SSOO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;;s1;s2;s6s9;s8s9;s8;s10s12;s2s6s7;s11;s12;s13;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17881.inp" -scrdir="/scratch/" chk=000089112-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 000089112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 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| 0.000188 0.000059 0.019181 0.005322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.172846e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.9211131823 168 384 168 59 59 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.21649999999988 AuxInfo=1/0/N:12,13,11,8,10,9,14,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:20SSOO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;;s1;s2;s6s9;s8s9;s8;s10s12;s2s6s7;s11;s12;s13;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.689333 0.000000 1.861388 6.188672 0.000000 1.618264 6.928008 2.820315 0.000000 1.619276 5.750993 2.823851 2.812732 0.000000 6.031797 2.720249 6.521772 6.788043 6.736899 0.000000 7.920780 2.804159 8.355549 8.889241 8.294252 2.385626 0.000000 1.860083 4.130340 2.773320 2.863553 2.854791 4.172141 6.122727 0.000000 4.088159 1.816685 4.689413 5.208904 4.492639 2.406278 3.856625 2.377815 0.000000 4.635494 2.684682 5.194613 5.411683 5.412488 1.400620 3.572017 2.775532 1.440850 0.000000 2.797848 2.892307 3.529077 4.095530 3.108588 3.714348 5.242819 1.407142 1.401381 2.485990 0.000000 2.812252 4.622551 3.512481 3.152142 4.106517 3.755297 6.012120 1.409141 2.821598 2.440131 2.496137 0.000000 4.124284 4.038543 4.700473 4.538083 5.246896 2.495551 4.852834 2.418908 2.469043 1.416530 2.882643 1.407510 0.000000 6.559711 1.870569 7.033747 7.528048 6.989979 1.321944 1.367393 4.755657 2.518704 2.255241 3.917104 4.684530 3.605965 0.000000 2.903763 3.157553 3.594547 4.390967 2.641910 4.609126 5.811475 2.179133 2.203521 3.496032 1.093735 3.474704 3.975576 4.571604 0.000000 2.917849 5.716195 3.556881 2.700087 4.412012 4.672112 6.996596 2.175659 3.914758 3.442979 3.470880 1.093962 2.187122 5.698046 4.352248 0.000000 4.996728 4.850406 5.499227 5.155042 6.226301 2.753857 5.115883 3.423240 3.456716 2.170279 3.975305 2.184621 1.092853 4.036632 5.068373 2.545308 0.000000 2.361895 7.107925 1.001699 3.013866 3.048619 7.518619 9.340662 3.669050 5.645163 6.182366 4.424052 4.396666 5.644615 8.019712 4.354118 4.295730 6.407428 0.000000 8.432272 2.923592 8.853646 9.507761 8.638638 3.298923 1.015909 6.703055 4.348207 4.344490 5.669646 6.761046 5.695175 2.092584 6.074065 7.786933 6.051930 9.817028 0.000000 8.520705 3.745013 8.941358 9.367480 9.026298 2.612783 1.018613 6.679726 4.551974 3.972267 5.953333 6.367749 5.086574 2.054612 6.624953 7.272450 5.132943 9.938853 1.759604 0.000000 C7H6N2O3S2 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 0 224.21649999999988 AuxInfo=1/0/N:12,13,11,8,10,9,14,7,6,3,4,5,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1,12.1/rA:20SSOO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;s1;s1;s1;;;s1;s2;s6s9;s8s9;s8;s10s12;s2s6s7;s11;s12;s13;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 1.4609622 0.2675252 0.2406975 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= 5460 NPrTT= 27338 LenC2= 4776 LenP2D= 15609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1399.96135354555 -1399.52967066364 0.431682881913 -1399.98600663413 -0.456335970493 -1398.88191920122 1.104087432912 -1400.37267052537 -1.490751324144 -1400.36397881833 0.008691707039 -1400.56076076198 -0.196781943648 -1400.58369314816 -0.022932386188 -1400.58852060409 -0.004827455928 -1400.58898439978 -0.000463795692 -1400.58907874635 -0.000094346562 -1400.58908666951 -0.000007923160 -1400.58908852919 -0.000001859680 -1400.58911813979 -0.000029610602 -1400.58911822690 -0.000000087110 -1400.58911792517 0.000000301726 -1400.58911827678 -0.000000351607 -1400.58911832454 -0.000000047756 -1400.58911832552 -0.000000000987 -1400.58911832586 -0.000000000333 -1400.58911832592 -0.000000000060 -1400.58911832589 0.000000000024 -1400.58911833 22 1.395800139743e+03 -5.438420926033e+03 1.575110554782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 402653184 MDV= 301777329 LenX= 301777329 LenY= 301748664 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189861. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.02D-14 1.59D-09 XBig12= 6.64D+02 1.63D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.02D-14 1.59D-09 XBig12= 2.65D+02 2.91D+00. 60 vectors produced by pass 2 Test12= 1.02D-14 1.59D-09 XBig12= 1.63D+00 1.96D-01. 60 vectors produced by pass 3 Test12= 1.02D-14 1.59D-09 XBig12= 2.30D-03 7.35D-03. 57 vectors produced by pass 4 Test12= 1.02D-14 1.59D-09 XBig12= 6.74D-07 7.40D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.59D-09 XBig12= 9.07D-11 8.27D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.59D-09 XBig12= 9.86D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.962 -6.623 138.079 1.165 0.266 72.066 464.974 -32.674 381.451 18.174 4.208 156.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT742S 2017-06-15T17:58:42.000+02:00 -88.32029 -88.14130 -18.80100 -18.78377 -18.78351 -14.06187 -14.02248 -10.03345 -9.97518 -9.97238 -9.97183 -9.95320 -9.94385 -9.93668 -7.91079 -7.74249 -5.93038 -5.92942 -5.92796 -5.76463 -5.76079 -5.75273 -1.00266 -0.93171 -0.91637 -0.89960 -0.86784 -0.81279 -0.75749 -0.72469 -0.69425 -0.65245 -0.59381 -0.57371 -0.56150 -0.52515 -0.49857 -0.48367 -0.47271 -0.45733 -0.42482 -0.41887 -0.41141 -0.40671 -0.39197 -0.38309 -0.36361 -0.35867 -0.33311 -0.29831 -0.29352 -0.28468 -0.27391 -0.26358 -0.25822 -0.25408 -0.24543 -0.23726 -0.21893 -0.12020 -0.08966 -0.06713 -0.05583 -0.04712 -0.01773 -0.00568 0.00944 0.01802 0.04940 0.05189 0.07946 0.09171 0.10262 0.12807 0.14919 0.15478 0.17660 0.18749 0.20803 0.24637 0.24983 0.27406 0.27577 0.28131 0.29641 0.31015 0.31939 0.32294 0.33781 0.34700 0.36223 0.37522 0.37852 0.38791 0.39569 0.39847 0.40573 0.41954 0.42842 0.43288 0.46514 0.46963 0.49427 0.50386 0.50754 0.52713 0.55959 0.56153 0.56543 0.58338 0.59364 0.59622 0.60398 0.61932 0.64141 0.65968 0.66868 0.69247 0.71830 0.73301 0.75593 0.75909 0.79080 0.79588 0.80838 0.81661 0.85687 0.86805 0.88354 0.88845 0.94176 0.95991 0.98226 0.99590 1.00935 1.06133 1.08551 1.10921 1.18415 1.27499 1.29871 1.33074 1.39058 1.40020 1.45112 1.59450 5.00821 5.04848 5.06817 5.08133 5.09774 5.18415 7.29598 7.46428 22.25378 22.41921 22.50845 22.55094 22.60988 22.67594 22.74979 31.41980 31.52373 41.35463 41.41144 41.44994 191.52712 191.73467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O N N C C C C C C C H H H H H H 0.989479 0.243956 -0.567837 -0.504083 -0.506146 -0.035225 -0.558179 -0.091984 -0.313065 0.385172 -0.271964 -0.215085 -0.307390 -0.163652 0.295598 0.284021 0.269401 0.381547 0.339089 0.346347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O O O N N C C C C C C C 0.989479 0.243956 -0.186290 -0.504083 -0.506146 -0.035225 0.127257 -0.091984 -0.313065 0.385172 0.023634 0.068936 -0.037989 -0.163652 0.00000 2.82558973e+00 -3.52401418e-02 5.73462863e-01 2.42961877e+02 -6.62298638e+00 1.38078556e+02 1.16523476e+00 2.65563399e-01 7.20660486e+01 -2.8403 0.0004 0.0018 0.0028 5.1251 6.9770 31.2521 61.7631 109.0910 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 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