Gaussian 09 GINC-KIMIK2019 CBGUSER 000015710 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.1399 0 1 AuxInfo=1/0/N:7,6,8,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3/rA:18SC3C3C3C3CCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5463.inp" -scrdir="/scratch/" chk=000015710.chk nprocshared=4 mem=7GB #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 000015710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 4 5 3 4 6 5 7 8 9 10 11 12 13 14 15 16 17 18 1.7125 1.7124 1.4249 1.3775 1.4841 1.3774 1.4828 1.4803 1.0813 1.095 1.0946 1.095 1.0949 1.095 1.0952 1.0953 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 2 10 10 11 3 3 3 13 13 14 4 4 4 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 4 6 6 5 7 7 2 8 8 3 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 91.7973 112.0522 124.0392 123.9086 112.0593 124.4358 123.505 112.0431 119.0535 128.9035 112.0482 119.9674 127.9843 111.1156 112.2084 110.1705 106.9239 108.2506 108.0098 110.4927 110.7643 111.637 108.4797 107.7734 107.5626 110.5429 110.2833 112.7993 108.1364 107.2146 107.6879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 7 7 2 2 2 5 5 5 1 1 1 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 2 8 3 9 5 7 5 7 1 8 1 8 10 11 12 10 11 12 1 9 1 9 13 14 15 13 14 15 16 17 18 16 17 18 -0.0045 180.0 0.0 -179.9817 -0.0077 179.9966 -179.9896 0.0148 0.0077 -179.9973 179.9896 -0.0155 40.804 160.4554 -79.1636 -139.1757 -19.5243 100.8566 0.0043 179.9842 180.0 -0.0202 -67.0781 53.1598 172.9992 112.9267 -126.8354 -6.996 129.6135 -110.8557 9.5901 -50.3811 69.1496 -170.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 12758 LenC2= 2566 LenP2D= 9127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.24D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00087 0.00141 0.01154 0.01617 0.01707 0.02150 0.02540 0.03322 0.07081 0.07211 0.07286 0.07329 0.07413 0.07566 0.11235 0.12671 0.15671 0.15956 0.16016 0.16104 0.16136 0.16192 0.16358 0.16672 0.17030 0.21022 0.23985 0.25772 0.26326 0.28189 0.30256 0.33997 0.34166 0.34221 0.34233 0.34244 0.34283 0.34450 0.34558 0.35039 0.35352 0.35749 0.36075 0.36453 0.42729 0.48204 0.52513 RFO step: Lambda=-1.26422425D-08. 1 2 3 0.00123394 0.00000184 0.00000000 0.00000176 0.00000006 0.00000006 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 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 3.43438 3.39140 2.76450 2.62803 2.86101 2.61294 2.85881 2.84464 2.05749 2.09206 2.08343 2.09208 2.09202 2.09203 2.08480 2.08506 2.09081 2.09068 1.57406 1.98095 2.12125 2.18099 1.97269 2.14917 2.16132 1.93703 2.06686 2.27929 1.96004 2.07943 2.24371 1.93973 1.95942 1.93996 1.87690 1.86666 1.87701 1.94399 1.94425 1.94242 1.86769 1.88100 1.88107 1.93197 1.95078 1.95094 1.87637 1.87637 1.87379 0.00030 3.14041 -0.00047 3.14126 -0.00029 3.14139 -3.14125 0.00044 -0.00007 -3.13994 3.14086 0.00099 1.03667 3.13966 -1.04023 -2.10421 -0.00122 2.10208 0.00052 -3.14123 -3.14116 0.00028 -1.03477 1.04910 -3.13430 2.10692 -2.09239 0.00740 3.13859 -1.05349 1.04737 -0.00483 2.08628 -2.09605 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00007 0.00000 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00008 0.00003 0.00009 0.00004 0.00002 -0.00005 -0.00001 -0.00008 0.00005 -0.00008 0.00008 -0.00005 -0.00005 -0.00001 -0.00003 -0.00008 -0.00004 -0.00006 -0.00007 -0.00002 -0.00001 0.00005 -0.00021 -0.00020 -0.00020 -0.00029 -0.00027 -0.00027 0.00238 0.00238 0.00235 0.00252 0.00251 0.00249 0.00013 0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00007 0.00003 -0.00003 -0.00006 0.00009 -0.00001 0.00005 -0.00003 -0.00004 -0.00001 0.00003 0.00006 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00030 0.00009 0.00007 0.00021 0.00012 0.00011 0.00001 -0.00014 -0.00045 -0.00002 -0.00034 -0.00027 -0.00022 -0.00022 -0.00039 -0.00034 -0.00034 -0.00019 -0.00016 -0.00010 -0.00007 0.00012 0.00009 0.00010 0.00002 -0.00001 0.00000 0.00083 0.00082 0.00078 0.00116 0.00115 0.00112 0.00009 0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 -0.00006 0.00010 0.00005 -0.00004 -0.00001 0.00000 -0.00009 0.00009 -0.00001 0.00005 -0.00005 -0.00003 0.00007 0.00001 0.00005 -0.00004 -0.00006 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00008 0.00004 0.00003 0.00003 -0.00002 -0.00005 0.00033 0.00018 0.00010 0.00023 0.00007 0.00009 -0.00007 -0.00009 -0.00053 0.00006 -0.00038 -0.00031 -0.00023 -0.00025 -0.00047 -0.00038 -0.00041 -0.00026 -0.00018 -0.00010 -0.00002 -0.00009 -0.00011 -0.00009 -0.00027 -0.00028 -0.00027 0.00321 0.00320 0.00314 0.00368 0.00366 0.00361 3.43447 3.39141 2.76450 2.62807 2.86102 2.61293 2.85882 2.84459 2.05749 2.09206 2.08343 2.09207 2.09202 2.09203 2.08480 2.08505 2.09076 2.09073 1.57405 1.98092 2.12118 2.18108 1.97274 2.14913 2.16131 1.93703 2.06677 2.27938 1.96004 2.07949 2.24366 1.93969 1.95949 1.93997 1.87695 1.86662 1.87695 1.94400 1.94424 1.94243 1.86768 1.88100 1.88108 1.93197 1.95070 1.95097 1.87640 1.87640 1.87377 0.00025 3.14074 -0.00029 3.14137 -0.00006 3.14146 -3.14115 0.00037 -0.00016 -3.14047 3.14091 0.00060 1.03635 3.13943 -1.04048 -2.10468 -0.00160 2.10167 0.00026 -3.14140 -3.14127 0.00026 -1.03486 1.04900 -3.13439 2.10666 -2.09267 0.00713 -3.14139 -1.05029 1.05051 -0.00116 2.08994 -2.09244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.005862 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.580647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 4 5 3 4 6 5 7 8 9 10 11 12 13 14 15 16 17 18 1.8174 1.7946 1.4629 1.3907 1.514 1.3827 1.5128 1.5053 1.0888 1.1071 1.1025 1.1071 1.107 1.1071 1.1032 1.1034 1.1064 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 2 10 10 11 3 3 3 13 13 14 4 4 4 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 4 6 6 5 7 7 2 8 8 3 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 90.187 113.5001 121.5386 124.9614 113.0271 123.1385 123.8345 110.9837 118.4224 130.5938 112.3022 119.1427 128.5551 111.1381 112.2667 111.1518 107.5385 106.9515 107.5447 111.3826 111.3976 111.2925 107.0107 107.7736 107.7772 110.6938 111.7713 111.7805 107.5079 107.5079 107.3604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 4 6 6 3 3 6 6 3 3 3 4 4 4 2 2 7 7 2 2 2 5 5 5 1 1 1 2 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 2 8 3 9 5 7 5 7 1 8 1 8 10 11 12 10 11 12 1 9 1 9 13 14 15 13 14 15 16 17 18 16 17 0.0171 179.932 -0.0269 179.981 -0.0169 179.9884 -179.9802 0.025 -0.0039 -179.9053 179.9579 0.0565 59.3966 179.8891 -59.6007 -120.5624 -0.0698 120.4403 0.0299 -179.9789 -179.9754 0.0158 -59.288 60.1092 -179.582 120.7177 -119.885 0.4238 -180.1723 -60.3605 60.0098 -0.277 119.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.1399 AuxInfo=1/0/N:7,6,8,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3/rA:18SC3C3C3C3CCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.569236 0.000000 2.569105 1.424903 0.000000 1.712496 1.377543 2.324197 0.000000 1.712355 2.324204 1.377434 2.459419 0.000000 4.007403 1.484138 2.569148 2.526140 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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 0.74100 1.22741 0.97676 1.00792 1.08866 0.80790 1.79534 1.79779 1.80589 0.21040 0.21006 0.20950 0.67245 0.70361 0.79896 0.36430 0.41467 0.83374 1.17428 0.81397 0.74964 0.33100 0.90533 0.90379 0.82223 -0.08347 -0.14237 0.19112 1.17433 0.81401 0.75739 0.29117 0.91177 0.90555 0.80004 -0.14162 -0.16459 0.20631 1.17428 0.81397 0.74099 0.61680 0.94336 0.84023 0.85269 0.02668 -0.00281 0.31221 1.17426 0.81411 0.74376 0.71043 0.84940 0.95655 0.86572 0.16100 0.17985 0.33254 1.17413 0.81430 0.72395 0.70892 0.94052 0.88936 0.92972 0.23637 0.16152 0.23629 1.17414 0.81431 0.72493 0.70941 0.89173 0.93541 0.92985 0.16399 0.24354 0.22122 1.17414 0.81432 0.72470 0.69202 0.88610 0.93489 0.93537 0.16765 0.22492 0.21086 0.51304 0.20710 0.51387 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2.511834 3.430128 2.230228 3.618881 1.088775 4.788460 2.931772 5.048515 0.000000 4.722802 2.174073 2.912704 3.302533 4.174343 1.107068 3.046226 3.998625 5.082060 0.000000 4.503579 2.184633 3.523254 2.731257 4.557774 1.102505 4.172778 2.832803 5.612281 1.782339 0.000000 4.723203 2.174253 2.914279 3.302042 4.175554 1.107079 3.048797 3.997992 5.083489 1.779300 1.782419 0.000000 4.719385 2.941240 2.176096 4.207999 3.287511 3.055496 1.107048 5.506793 3.701420 2.622463 4.121848 3.169613 0.000000 4.717714 2.946783 2.176287 4.211365 3.283161 3.066822 1.107053 5.512299 3.693774 3.180332 4.133640 2.636240 1.779943 0.000000 4.448122 3.526561 2.172060 4.556463 2.686041 4.169054 1.103227 6.030658 2.623527 4.112279 5.250144 4.118140 1.785581 1.785627 0.000000 3.812942 2.800240 4.218023 2.158066 4.692649 2.844012 5.390570 1.103367 5.767134 3.583632 2.111674 3.580779 5.544919 5.551632 6.326756 0.000000 3.117441 3.346112 4.458345 2.173846 4.458402 3.992747 5.845319 1.106410 5.417107 4.550685 3.567803 4.887031 6.025316 6.288471 6.596784 1.782153 0.000000 3.114754 3.348915 4.460544 2.173904 4.458452 3.997711 5.848661 1.106338 5.416689 4.891597 3.573842 4.556052 6.285930 6.033796 6.601561 1.782096 1.782863 0.000000 2.2830751 1.6620649 0.9797230 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 12758 LenC2= 2558 LenP2D= 9056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.37D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -670.031949250769 -670.071770848099 -0.039821597330 -670.290171891404 -0.218401043306 -670.292224890208 -0.002052998803 -670.323023784781 -0.030798894574 -670.323232116022 -0.000208331241 -670.323255919833 -0.000023803811 -670.323256228604 -0.000000308771 -670.323322168580 -0.000065939976 -670.323322152928 0.000000015652 -670.323322195502 -0.000000042575 -670.323322307346 -0.000000111843 -670.323322308797 -0.000000001452 -670.323322308872 -0.000000000075 -670.323322308903 -0.000000000031 -670.323322308905 -0.000000000002 -670.323322309 16 6.685279296571e+02 -2.451747503182e+03 6.759420318492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18332660. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64773770e-02 -5.31460652e-01 1.53923943e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.028279961 0.049795578 0.000076993 0.004798578 -0.003737662 -0.003283437 -0.007620517 0.008471703 0.001299945 0.012355894 -0.023489455 0.001696348 -0.031141966 0.006839187 0.000101850 0.000391868 -0.007843229 -0.001141447 -0.007885884 -0.001214217 0.000644906 0.007159040 -0.005902476 0.000283833 -0.003680130 0.002968174 0.000098267 -0.005739004 -0.003387065 -0.002506319 0.005385726 -0.002341021 -0.000428300 -0.002363603 -0.006282934 0.006293884 -0.004030164 -0.005526462 -0.005379020 -0.003020794 -0.006136295 0.003890480 -0.003536209 0.003727597 0.000053820 0.002890454 -0.005562060 0.003855936 0.004737811 -0.004564432 -0.005864503 0.003018938 0.004185072 0.000306763 0.049795578 0.010462268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.334452760862 -670.334487604170 -0.000034843309 -670.334606006841 -0.000118402671 -670.334604882425 0.000001124416 -670.334606333917 -0.000001451492 -670.334606326647 0.000000007270 -670.334606337637 -0.000000010990 -670.334606337765 -0.000000000128 -670.334606337830 -0.000000000065 -670.334606337817 0.000000000013 -670.334606338 10 6.678004383058e+02 -2.429397898117e+03 6.652250890655e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18331333. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -88.098130 -9.925521 -9.910594 -9.906866 -9.905663 -9.899386 -9.893758 -9.892761 -7.699931 -5.721846 -5.717212 -5.711394 -0.794596 -0.699196 -0.691669 -0.647716 -0.597262 -0.584807 -0.491494 -0.455926 -0.416997 -0.388203 -0.386922 -0.368071 -0.365398 -0.353369 -0.346247 -0.337685 -0.312695 -0.306231 -0.296286 -0.287822 -0.202256 -0.186825 -0.030988 0.012323 0.038021 0.059390 0.084007 0.109846 0.117082 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1.020282 0.835835 1.230631 1.084605 1.021340 0.980381 0.959845 1.077856 1.314520 1.125654 1.177939 1.346689 1.115877 1.266509 1.695778 1.765428 1.015180 1.785184 1.385068 2.014336 2.266835 1.471676 2.031699 1.649594 1.824934 2.379550 1.594567 2.524738 3.154350 1.530685 2.136516 2.597754 2.653799 2.239731 2.788335 2.485879 2.584711 2.045381 2.930287 2.991928 3.161964 3.035011 3.109787 2.506330 2.631733 2.531097 2.844358 2.927492 2.795441 2.571020 2.648123 2.805386 2.793474 2.551347 2.625434 13.841766 13.896336 13.872063 29.767230 57.410729 57.410158 57.401143 57.390890 57.393692 57.394854 57.388194 495.231093 6.678004383058D+02 PT1841.400S 2017-04-21T23:37:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S C C C C C C C H H H H H H H H H H 0.333649 0.334472 0.445650 -0.318405 -0.787617 -0.815075 -0.808520 -0.764978 0.279861 0.230169 0.235964 0.239996 0.231019 0.225638 0.230377 0.235173 0.238483 0.234146 0.00000 -9.89939 -9.89376 -9.89276 -7.69993 -5.72185 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2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74105 1.22735 0.97770 1.00785 1.08589 0.85506 1.79325 1.79571 1.80687 0.21110 0.21084 0.20975 0.63989 0.67055 0.80476 0.39855 0.46451 0.87112 1.17437 0.81400 0.75108 0.36245 0.89202 0.88958 0.80795 -0.08415 -0.14741 0.20801 1.17440 0.81406 0.75750 0.32115 0.89402 0.89633 0.79383 -0.14573 -0.16587 0.20480 1.17444 0.81397 0.73778 0.66000 0.92611 0.79562 0.83335 0.01544 0.01225 0.31218 1.17438 0.81411 0.74158 0.73463 0.81988 0.94611 0.84423 0.17086 0.16239 0.32625 1.17419 0.81432 0.72257 0.72204 0.93279 0.87433 0.92314 0.23364 0.16258 0.22218 1.17420 0.81433 0.72294 0.72804 0.87893 0.92740 0.92300 0.16384 0.23577 0.22319 1.17418 0.81434 0.72248 0.71757 0.87571 0.92556 0.93120 0.16712 0.21640 0.20621 0.50947 0.22132 0.50839 0.26406 0.51218 0.26912 0.50838 0.26402 0.50828 0.26735 0.50825 0.26700 0.51054 0.26227 0.50942 0.26563 0.50717 0.25300 0.50720 0.25302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S C C C C C C C H H H H H H H H H H 0.228207 0.332098 0.455504 -0.281133 -0.734414 -0.781780 -0.791638 -0.750788 0.269209 0.227550 0.218699 0.227608 0.224377 0.224746 0.227193 0.224952 0.239829 0.239780 0.00000 -1.51815844e-01 -6.11938916e-01 3.84246432e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3859 -1.5554 0.0977 1.6055 -50.3343 -54.7405 -59.1348 -2.3179 -0.1355 -0.1320 4.4022 -0.0040 -4.3983 -2.3179 -0.1355 -0.1320 -13.6763 -28.6178 7.8372 -13.3869 -9.3175 2.0180 -5.7458 -13.3855 2.0642 0.3788 -868.3316 -683.4742 -90.5337 -39.8969 14.5440 -56.0450 18.2494 13.3924 19.2832 -258.4921 -162.3507 -135.2058 6.6795 6.9850 -3.9867 0 -670.3346063 9.956E-9 1.034E-5 3.2729499,-0.0029417,-3.2700082,-1.7233312,-0.100704,-0.0981677 C01 [X(C7H10S1)] -0.1518158 -0.6119389 0.0384246 @ 0.000009310 0.000028484 0.000006713 -0.000006213 -0.000020340 -0.000019793 0.000012301 0.000001253 0.000027621 0.000022564 -0.000028398 -0.000015720 0.000003606 0.000005533 -0.000019833 -0.000001961 0.000001058 0.000005839 -0.000004199 0.000004426 0.000001626 -0.000009236 0.000004998 -0.000002630 -0.000005260 -0.000006950 -0.000005188 -0.000006736 0.000000792 0.000002880 -0.000011704 -0.000000666 0.000006925 0.000000660 -0.000000148 -0.000005194 -0.000000645 -0.000000536 -0.000000493 0.000001094 -0.000000965 0.000001154 0.000000311 0.000001737 -0.000002365 -0.000003623 0.000001697 0.000000424 -0.000011510 0.000001924 0.000011445 0.000011240 0.000006100 0.000006588 116.1399 AuxInfo=1/0/N:7,6,8,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3/rA:18SC3C3C3C3CCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000015710 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.1399 0 1 AuxInfo=1/0/N:7,6,8,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3/rA:18SC3C3C3C3CCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1523.inp" -scrdir="/scratch/" chk=000015710-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 000015710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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| 0.000184 0.000045 0.014775 0.003968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.024728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 426.0377593391 108 244 108 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:7,6,8,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3/rA:18SC3C3C3C3CCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.654645 0.000000 2.648782 1.462908 0.000000 1.817399 1.390696 2.386760 0.000000 1.794650 2.373701 1.382707 2.558318 0.000000 4.134290 1.513983 2.597934 2.576659 3.792664 0.000000 4.117572 2.616941 1.512818 3.814871 2.555365 3.081924 0.000000 2.858881 2.631424 3.859625 1.505319 4.021863 3.239219 5.220550 0.000000 2.511833 3.430128 2.230228 3.618882 1.088775 4.788459 2.931771 5.048515 0.000000 4.722803 2.174073 2.912705 3.302532 4.174342 1.107068 3.046226 3.998625 5.082060 0.000000 4.503579 2.184633 3.523254 2.731257 4.557773 1.102505 4.172778 2.832803 5.612281 1.782339 0.000000 4.723202 2.174253 2.914279 3.302042 4.175553 1.107079 3.048796 3.997992 5.083488 1.779300 1.782418 0.000000 4.719385 2.941240 2.176096 4.207999 3.287510 3.055495 1.107048 5.506793 3.701420 2.622463 4.121848 3.169612 0.000000 4.717714 2.946783 2.176287 4.211365 3.283160 3.066822 1.107053 5.512299 3.693774 3.180333 4.133640 2.636240 1.779944 0.000000 4.448123 3.526562 2.172060 4.556464 2.686041 4.169054 1.103227 6.030659 2.623527 4.112279 5.250144 4.118140 1.785581 1.785627 0.000000 3.812942 2.800240 4.218023 2.158065 4.692649 2.844013 5.390569 1.103366 5.767134 3.583632 2.111675 3.580780 5.544919 5.551631 6.326756 0.000000 3.117441 3.346112 4.458346 2.173845 4.458403 3.992748 5.845319 1.106409 5.417107 4.550685 3.567804 4.887031 6.025316 6.288471 6.596784 1.782152 0.000000 3.114754 3.348914 4.460545 2.173904 4.458452 3.997711 5.848661 1.106337 5.416689 4.891597 3.573842 4.556052 6.285930 6.033795 6.601562 1.782095 1.782863 0.000000 C7H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:7,6,8,5,3,2,4,1/CRV:4.3,5.3,6.3,7.3/rA:18SC3C3C3C3CCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.2830753 1.6620647 0.9797230 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= 2628 NPrTT= 12758 LenC2= 2558 LenP2D= 9056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.37D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -670.072463239165 -670.095602228357 -0.023138989193 -670.299078592482 -0.203476364125 -670.294398741818 0.004679850664 -670.333898668774 -0.039499926956 -670.334452238251 -0.000553569477 -670.334473345150 -0.000021106899 -670.334483902886 -0.000010557736 -670.334485284692 -0.000001381806 -670.334604897591 -0.000119612900 -670.334605044361 -0.000000146770 -670.334605040651 0.000000003710 -670.334605046022 -0.000000005371 -670.334605046454 -0.000000000432 -670.334605046500 -0.000000000046 -670.334605046498 0.000000000001 -670.334605046497 0.000000000001 -670.334605046 17 6.678004280215e+02 -2.429397899810e+03 6.652251074024e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18331513. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18326130. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.41D-15 1.75D-09 XBig12= 1.92D+02 8.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 6.88D+01 2.25D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 3.86D-01 1.20D-01. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 2.31D-04 2.81D-03. 31 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 1.53D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 9.03D-13 1.29D-07. 1 vectors produced by pass 6 Test12= 4.41D-15 1.75D-09 XBig12= 4.15D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.631 1.696 100.573 0.014 0.006 50.608 206.481 12.335 195.701 0.019 0.030 78.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.200S 2017-04-21T23:39:12.000+02:00 -88.09812 -9.92552 -9.91059 -9.90687 -9.90567 -9.89938 -9.89376 -9.89276 -7.69993 -5.72184 -5.71721 -5.71139 -0.79459 -0.69920 -0.69167 -0.64772 -0.59726 -0.58481 -0.49150 -0.45593 -0.41700 -0.38820 -0.38692 -0.36807 -0.36540 -0.35337 -0.34625 -0.33768 -0.31270 -0.30623 -0.29628 -0.28782 -0.20226 -0.18683 -0.03099 0.01232 0.03802 0.05939 0.08401 0.10985 0.11708 0.12286 0.14276 0.14588 0.15653 0.15922 0.16461 0.17618 0.18476 0.20962 0.21472 0.23103 0.23781 0.25030 0.27687 0.27752 0.30049 0.31011 0.34190 0.34330 0.36525 0.37139 0.39067 0.39385 0.41270 0.42297 0.43776 0.44254 0.49203 0.50693 0.50855 0.53870 0.55925 0.59352 0.61440 0.63388 0.71134 0.74773 0.80906 0.86930 0.88897 0.91828 0.96228 0.98143 1.00168 1.04378 1.06615 1.07340 1.10695 1.11993 1.14998 1.19891 1.22016 1.26360 1.30189 1.34111 5.10839 5.13452 5.26270 7.41927 22.34204 22.55110 22.60401 22.63134 22.64155 22.68596 22.76729 191.67292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S C C C C C C C H H H H H H H H H H 0.228184 0.331898 0.455571 -0.281030 -0.734404 -0.781714 -0.791705 -0.750740 0.269209 0.227560 0.218691 0.227606 0.224395 0.224766 0.227203 0.224945 0.239807 0.239757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S C C C C C C C 0.228184 0.331898 0.455571 -0.281030 -0.465195 -0.107857 -0.115341 -0.046231 0.00000 3.06619033e-01 5.52207069e-01 -6.07269632e-04 1.10630702e+02 1.69600893e+00 1.00573307e+02 1.35457572e-02 6.43109281e-03 5.06079093e+01 -4.4352 -0.0010 0.0023 0.0024 2.0966 8.3562 47.4895 95.2527 137.5958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0081 95.1862 137.5720 159.1210 251.7672 258.7772 269.2939 298.1995 391.5424 476.2107 501.6803 535.5778 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