Gaussian 09 GINC-KIMIK2021 CBGUSER 000137072 EM64L-G09RevD.01 12-Jul-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 84.0749 0 1 AuxInfo=1/0/N:7,6,4,5,2,3,1/CRV:1.3,3.3,4.3,6.3/rA:19CCC3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22452.inp" -scrdir="/scratch/" chk=000137072.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 000137072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 2 3 8 9 4 10 11 5 12 7 13 6 14 15 16 17 18 19 1.5323 1.5028 1.0974 1.0968 1.5017 1.0967 1.0975 1.3408 1.0874 1.3376 1.0869 1.4927 1.0867 1.0946 1.0942 1.0942 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 1 4 4 10 1 1 5 2 2 7 3 3 6 5 5 5 15 15 16 4 4 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 7 13 13 6 14 14 15 16 17 16 17 17 18 19 19 112.6013 109.7515 108.6559 110.9426 108.0901 106.578 112.644 108.7671 109.743 108.1521 110.827 106.4847 123.7787 116.7903 119.4243 124.0021 117.333 118.6611 123.8179 119.6057 116.5758 112.3038 109.887 109.9044 108.1492 108.1629 108.3285 120.4208 121.5506 118.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 9 9 9 2 2 8 8 9 9 1 1 10 10 11 11 1 1 12 12 2 2 13 13 3 3 3 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 7 13 7 13 7 13 6 14 6 14 18 19 18 19 15 16 17 15 16 17 -64.4225 175.6925 59.5657 59.6916 -60.1934 -176.3202 175.872 55.9869 -60.1398 123.8277 -57.1142 0.3739 179.432 -116.1395 62.9186 120.1038 -60.6147 -119.6565 59.625 -3.2834 175.9981 179.8351 -0.4693 0.8004 -179.504 179.6635 -0.4351 0.3909 -179.7077 -0.0697 120.3559 -120.5247 -179.7739 -59.3482 59.7711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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= 2211 NPrTT= 10914 LenC2= 2161 LenP2D= 7900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.45D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00312 0.00732 0.00863 0.01615 0.01677 0.01705 0.02877 0.02893 0.03034 0.04017 0.04122 0.05426 0.05489 0.07194 0.07270 0.08942 0.09492 0.12941 0.13034 0.15551 0.15996 0.16000 0.16000 0.16004 0.16026 0.16039 0.16215 0.21055 0.21967 0.22001 0.22067 0.22550 0.27792 0.32169 0.32450 0.33906 0.33963 0.34040 0.34108 0.34187 0.34343 0.34480 0.34599 0.35144 0.35175 0.35425 0.35539 0.37399 0.57460 0.61366 RFO step: Lambda=-2.54620548D-08. 1 2 0.00105520 0.00000064 0.00000049 0.00000009 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 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 2.94898 2.86275 2.09399 2.09859 2.86199 2.09897 2.09281 2.56678 2.08333 2.56327 2.08315 2.85883 2.08215 2.08720 2.09331 2.09351 2.07115 2.07379 1.98068 1.91106 1.87954 1.91598 1.91136 1.86114 1.97795 1.88268 1.91452 1.90445 1.91744 1.86294 2.18651 2.02242 2.07425 2.19286 2.01525 2.07506 2.18570 2.06844 2.02904 1.94396 1.93997 1.94277 1.88524 1.88581 1.86285 2.12426 2.12143 2.03749 -1.16679 3.00603 0.98319 0.98062 -1.12975 3.13060 2.99777 0.88741 -1.13544 2.18634 -0.95527 0.04164 -3.09997 -1.99613 1.14544 2.22313 -0.92278 -1.96202 1.17526 0.07476 -3.07114 3.13539 -0.00996 -0.00619 3.13165 3.13142 -0.01453 -0.00573 3.13150 0.00088 2.10409 -2.10498 -3.13704 -1.03382 1.04029 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00003 -0.00004 0.00004 -0.00002 0.00005 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00013 0.00007 -0.00003 -0.00010 -0.00009 0.00002 0.00016 0.00002 0.00002 -0.00009 -0.00011 0.00000 -0.00005 -0.00001 0.00006 -0.00011 0.00009 0.00001 -0.00003 0.00006 -0.00003 -0.00004 -0.00002 -0.00004 0.00002 0.00003 0.00006 -0.00008 -0.00002 0.00010 0.00075 0.00076 0.00074 0.00077 0.00077 0.00075 0.00081 0.00081 0.00079 0.00013 0.00018 0.00003 0.00008 0.00012 0.00017 -0.00032 -0.00019 -0.00026 -0.00013 -0.00038 -0.00025 0.00009 0.00007 0.00004 0.00002 0.00017 -0.00001 0.00003 -0.00014 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00006 -0.00001 0.00005 -0.00003 0.00005 0.00003 0.00002 0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00012 -0.00001 -0.00001 -0.00008 -0.00009 0.00013 -0.00006 0.00006 -0.00006 -0.00002 -0.00007 -0.00004 0.00004 0.00000 -0.00005 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00004 -0.00003 -0.00029 -0.00025 -0.00016 -0.00017 -0.00013 -0.00005 -0.00022 -0.00018 -0.00009 0.00125 0.00115 0.00106 0.00096 0.00121 0.00112 0.00001 0.00016 -0.00003 0.00012 -0.00016 0.00000 -0.00018 -0.00026 -0.00008 -0.00017 0.00019 -0.00010 0.00003 -0.00026 -0.00011 -0.00010 -0.00013 -0.00003 -0.00002 -0.00005 -0.00025 0.00006 0.00001 0.00004 0.00003 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00018 0.00019 -0.00004 -0.00011 -0.00017 -0.00007 0.00029 -0.00004 0.00008 -0.00016 -0.00012 -0.00007 -0.00009 0.00003 0.00006 -0.00016 0.00013 0.00003 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00005 0.00004 -0.00001 -0.00006 0.00007 0.00047 0.00051 0.00057 0.00060 0.00064 0.00071 0.00059 0.00063 0.00070 0.00138 0.00133 0.00108 0.00104 0.00133 0.00128 -0.00031 -0.00003 -0.00029 -0.00001 -0.00054 -0.00025 -0.00009 -0.00020 -0.00005 -0.00015 0.00036 -0.00011 0.00007 -0.00041 -0.00013 -0.00013 -0.00013 -0.00003 -0.00003 -0.00003 2.94873 2.86282 2.09400 2.09863 2.86202 2.09899 2.09284 2.56676 2.08333 2.56330 2.08313 2.85887 2.08216 2.08720 2.09331 2.09349 2.07114 2.07379 1.98086 1.91125 1.87950 1.91587 1.91119 1.86107 1.97824 1.88264 1.91460 1.90429 1.91732 1.86287 2.18642 2.02245 2.07431 2.19271 2.01538 2.07509 2.18568 2.06849 2.02902 1.94393 1.93996 1.94272 1.88526 1.88586 1.86289 2.12424 2.12137 2.03756 -1.16632 3.00654 0.98376 0.98122 -1.12910 3.13130 2.99836 0.88804 -1.13474 2.18772 -0.95393 0.04272 -3.09893 -1.99480 1.14673 2.22281 -0.92281 -1.96231 1.17526 0.07423 -3.07139 3.13529 -0.01016 -0.00624 3.13150 3.13178 -0.01464 -0.00566 3.13110 0.00075 2.10396 -2.10511 -3.13707 -1.03386 1.04026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.003807 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.586203e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 2 3 8 9 4 10 11 5 12 7 13 6 14 15 16 17 18 19 1.5605 1.5149 1.1081 1.1105 1.5145 1.1107 1.1075 1.3583 1.1024 1.3564 1.1024 1.5128 1.1018 1.1045 1.1077 1.1078 1.096 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 1 1 1 4 4 10 1 1 5 2 2 7 3 3 6 5 5 5 15 15 16 4 4 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 12 7 13 13 6 14 14 15 16 17 16 17 17 18 19 19 113.4844 109.4956 107.6897 109.7775 109.5127 106.6355 113.328 107.8699 109.6938 109.1168 109.8615 106.7388 125.2779 115.8761 118.8459 125.6418 115.4653 118.8925 125.2313 118.513 116.2554 111.3807 111.1522 111.3127 108.0162 108.0489 106.7333 121.711 121.5491 116.7395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 8 8 8 9 9 9 2 2 8 8 9 9 1 1 10 10 11 11 1 1 12 12 2 2 13 13 3 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 4 10 11 4 10 11 4 10 11 5 12 5 12 5 12 7 13 7 13 7 13 6 14 6 14 18 19 18 19 15 16 17 15 16 -66.8521 172.2329 56.3324 56.1854 -64.7296 179.3699 171.7598 50.8447 -65.0558 125.2683 -54.7327 2.3859 -177.6151 -114.3699 65.6291 127.3757 -52.8712 -112.4155 67.3376 4.2836 -175.9633 179.6443 -0.5706 -0.3546 179.4304 179.4172 -0.8326 -0.3282 179.422 0.0502 120.5556 -120.6066 -179.7392 -59.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/CRV:1.3,3.3,4.3,6.3/rA:19CCC3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.532285 0.000000 1.502838 2.525155 0.000000 2.524878 1.501746 3.067734 0.000000 2.509405 3.612253 1.340849 3.771398 0.000000 3.903804 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H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.17426 0.81422 0.72917 0.62979 0.86238 0.90337 0.91969 0.07788 0.16386 0.19330 1.17426 0.81422 0.72956 0.63396 0.87820 0.89383 0.91464 0.11656 0.13486 0.18244 1.17445 0.81413 0.75888 0.43792 0.86163 0.81514 0.91805 0.09151 0.14422 0.12273 1.17448 0.81416 0.76526 0.41885 0.74793 0.90523 0.92768 0.21323 -0.02431 0.07177 1.17444 0.81417 0.75871 0.45184 0.86088 0.81252 0.92245 0.09605 0.16688 0.12553 1.17419 0.81434 0.72949 0.68983 0.90789 0.91069 0.92452 0.17927 0.18539 0.21962 1.17443 0.81428 0.75649 0.56079 0.77069 0.92592 0.93312 0.27980 0.15918 0.21987 0.51778 0.27429 0.51662 0.27322 0.51649 0.27369 0.51726 0.27425 0.52188 0.25136 0.52164 0.26203 0.52250 0.25326 0.51452 0.26316 0.51265 0.26384 0.51285 0.26667 0.51869 0.26549 0.51862 0.26058 0.2176 -0.3505 0.1181 0.4291 -46.3613 -44.0121 -41.2683 1.6796 0.2335 -0.0928 -2.4807 -0.1315 2.6123 1.6796 0.2335 -0.0928 11.5085 -1.0485 0.8905 -6.2988 1.1193 2.5532 -2.5411 -0.1415 1.4048 -0.4206 -1086.8781 -343.9242 -108.4576 2.2858 3.1085 -14.4184 8.5381 -1.2198 -0.4164 -229.9874 -186.3739 -77.6837 0.4944 -1.4858 -5.6691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/CRV:1.3,3.3,4.3,6.3/rA:19CCC3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.560533 0.000000 1.514904 2.571837 0.000000 2.569197 1.514499 3.159872 0.000000 2.552774 3.693846 1.358283 3.907839 0.000000 3.969840 4.978446 2.550370 5.063604 1.512830 0.000000 3.705331 2.554947 3.935939 1.356427 4.624629 5.491003 0.000000 1.108089 2.194839 2.158425 2.794561 2.675506 4.187953 4.075411 0.000000 1.110528 2.172953 2.156865 3.493475 3.227014 4.556668 4.603228 1.779245 0.000000 2.175486 1.110727 3.497716 2.151567 4.594453 5.963582 3.212569 2.534580 2.415940 0.000000 2.196943 1.107468 2.801778 2.158676 4.072618 5.154563 2.683054 3.108507 2.536611 1.780100 0.000000 2.228920 2.871665 1.102449 3.543444 2.122551 2.776061 4.031319 3.124029 2.612524 3.848364 2.655841 0.000000 2.848810 2.223636 3.514613 1.102355 3.966149 5.191833 2.121321 2.625921 3.826576 2.611517 3.120187 4.158955 0.000000 2.772229 3.977343 2.118437 4.060484 1.101826 2.231017 4.939206 2.429299 3.477576 4.725558 4.602966 3.094728 3.817777 0.000000 4.214748 5.059641 2.700268 5.243404 2.174138 1.104497 5.499087 4.689223 4.708277 6.094539 4.993947 2.462914 5.587140 3.136998 0.000000 4.605863 5.433783 3.276080 5.207040 2.173740 1.107733 5.475832 4.704520 5.353935 6.445955 5.669725 3.546887 5.229551 2.599842 1.789916 0.000000 4.605416 5.803492 3.278260 6.009808 2.175832 1.107837 6.540516 4.718510 5.027058 6.715257 6.016602 3.551571 6.061302 2.604519 1.790371 1.777930 0.000000 4.587779 3.550172 4.726989 2.145691 5.186225 5.933977 1.096005 4.787821 5.557956 4.136847 3.775584 4.893095 2.465370 5.390171 6.017413 5.717228 6.993279 0.000000 4.050465 2.828674 4.152886 2.145201 4.999811 5.730425 1.097404 4.659640 4.801538 3.510095 2.499782 3.952991 3.111071 5.512202 5.524163 5.800249 6.798124 1.867578 0.000000 4.1180778 1.2674392 1.0535151 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= 94 94 94 94 94 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 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= 2211 NPrTT= 10914 LenC2= 2152 LenP2D= 7826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.65D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.294174628532 -273.367995548503 -0.073820919971 -273.495372234870 -0.127376686367 -273.493138843098 0.002233391772 -273.496707237062 -0.003568393965 -273.496776724286 -0.000069487224 -273.496778708245 -0.000001983959 -273.496803360858 -0.000024652613 -273.496803203435 0.000000157423 -273.496803509678 -0.000000306242 -273.496803518275 -0.000000008597 -273.496803518954 -0.000000000679 -273.496803518963 -0.000000000008 -273.496803518965 -0.000000000003 -273.496803519 14 2.723170793081e+02 -1.196266320178e+03 3.692908200375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947286. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.56015886e-02 -1.37893149e-01 4.64485344e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004658267 -0.002545229 -0.003017635 -0.005625593 -0.000411088 0.002698354 -0.007463332 -0.008425436 0.004520192 0.000819137 -0.009987100 -0.002496564 0.005390342 0.004624040 -0.002141495 0.002313150 0.000996823 0.000851467 -0.003823725 0.012503900 -0.001945237 0.002048735 0.000467846 0.006112905 -0.000940267 -0.009182236 -0.002659184 -0.005287575 -0.007575758 0.001759372 -0.000737664 0.002655191 -0.005731193 -0.001012755 0.002071631 -0.008924223 0.001661680 -0.001998375 0.009617468 -0.000726584 -0.001837315 0.009099296 -0.001060036 0.000425026 -0.005919416 0.002838351 0.008214243 0.003269614 0.009476702 0.000000405 0.001610654 -0.002161294 0.008344535 0.001410297 -0.000367540 0.001658897 -0.008114670 0.012503900 0.005062480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -273.500872237088 -273.500922119311 -0.000049882222 -273.500921793551 0.000000325760 -273.500875606571 0.000046186981 -273.500875597119 0.000000009451 -273.500875716462 -0.000000119343 -273.500875751967 -0.000000035506 -273.500875753402 -0.000000001435 -273.500875753486 -0.000000000084 -273.500875753518 -0.000000000032 -273.500875753517 0.000000000001 -273.500875754 11 2.718961455910e+02 -1.185387537425e+03 3.640895035600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10945368. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -9.899073 -9.896309 -9.895752 -9.892682 -9.889709 -9.884325 -9.884268 -0.730454 -0.699014 -0.657943 -0.605363 -0.546778 -0.489968 -0.484612 -0.412430 -0.396772 -0.385057 -0.368130 -0.357813 -0.352095 -0.325923 -0.308470 -0.305352 -0.287081 -0.284312 -0.217224 -0.202849 -0.016220 -0.006163 0.092529 0.112335 0.119661 0.122635 0.133188 0.139389 0.146204 0.155795 0.165609 0.168212 0.185110 0.189576 0.197759 0.208925 0.231451 0.255518 0.262099 0.266013 0.283452 0.291751 0.302053 0.315698 0.321171 0.333837 0.346125 0.358756 0.376961 0.389950 0.407525 0.422156 0.441652 0.458147 0.479460 0.490409 0.549650 0.557691 0.601891 0.606734 0.632788 0.679626 0.811215 0.861942 0.878069 0.915685 0.957963 0.990921 1.024908 1.056340 1.065223 1.088578 1.097030 1.125339 1.186645 1.247855 1.277859 1.317859 1.342435 1.379331 22.371179 22.429335 22.574725 22.618882 22.664014 22.692852 22.726474 15.957703 15.958130 15.958084 15.957420 15.957092 15.957140 15.957188 1.410178 1.497997 1.464704 1.469397 1.470256 1.188870 1.187000 0.994665 1.045550 1.083985 1.159876 1.013607 1.018757 1.157637 1.276584 1.156251 1.109008 1.264692 1.118865 1.157436 1.300636 1.352801 0.949845 1.049563 1.049717 1.065416 1.028395 0.967278 1.144036 1.046411 1.169643 1.185824 1.194279 1.051526 1.308533 1.219271 0.762173 1.205703 1.262730 1.188888 1.165257 1.202921 1.488484 1.272883 1.498983 1.122158 1.715234 1.608533 1.604476 1.907193 1.579925 1.948848 1.397124 2.176395 1.660570 1.736121 1.813008 2.430180 3.048969 2.392849 2.102700 2.231580 2.687341 3.034562 3.082481 3.084237 3.033067 3.050116 2.782817 2.582281 2.530012 2.583408 2.632363 2.581777 2.633224 2.592797 2.622882 2.712973 2.765226 2.728699 57.404788 57.396277 57.411558 57.391730 57.380056 57.395135 57.393417 2.718961455910D+02 PT363.400S 2017-07-12T05:07:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.467927 -0.472542 -0.138657 -0.014293 -0.183459 -0.735225 -0.594567 0.207928 0.210160 0.209813 0.208486 0.226767 0.216331 0.224242 0.222325 0.223515 0.220480 0.215822 0.220799 0.00000 -9.88433 -9.88427 -0.73045 -0.69901 -0.65794 -0.60536 -0.54678 -0.48997 -0.48461 -0.41243 -0.39677 -0.38506 -0.36813 -0.35781 -0.35210 -0.32592 -0.30847 -0.30535 -0.28708 -0.28431 -0.21722 -0.20285 -0.01622 -0.00616 0.09253 0.11234 0.11966 0.12263 0.13319 0.13939 0.14620 0.15580 0.16561 0.16821 0.18511 0.18958 0.19776 0.20892 0.23145 0.25552 0.26210 0.26601 0.28345 0.29175 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5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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 1.17430 0.81424 0.72714 0.64712 0.85161 0.89631 0.91260 0.08245 0.16778 0.18697 1.17431 0.81424 0.72763 0.65064 0.86666 0.88702 0.90814 0.12097 0.13244 0.17975 1.17448 0.81416 0.75858 0.44904 0.85730 0.80630 0.91027 0.08268 0.15219 0.11821 1.17452 0.81419 0.76518 0.43108 0.75276 0.88948 0.91670 0.19935 -0.01643 0.06875 1.17448 0.81420 0.75750 0.47258 0.85571 0.80215 0.91390 0.09002 0.17520 0.12011 1.17423 0.81438 0.72723 0.70443 0.89717 0.90309 0.91858 0.17988 0.19004 0.22220 1.17446 0.81432 0.75475 0.57926 0.77493 0.91079 0.92372 0.27530 0.16686 0.21490 0.51319 0.28452 0.51083 0.28401 0.51032 0.28367 0.51282 0.28229 0.51550 0.27004 0.51518 0.28122 0.51606 0.27195 0.51046 0.26827 0.50747 0.27047 0.50753 0.27304 0.51335 0.27401 0.51304 0.27325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.460544 -0.461792 -0.123196 0.004408 -0.175847 -0.731235 -0.589290 0.202298 0.205157 0.206010 0.204885 0.214461 0.203597 0.211990 0.221273 0.222056 0.219424 0.212640 0.213706 0.00000 9.57310258e-02 -1.33822226e-01 3.21561163e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2433 -0.3401 0.0817 0.4261 -46.1257 -44.1009 -41.5888 1.7169 0.5477 -0.0897 -2.1872 -0.1625 2.3497 1.7169 0.5477 -0.0897 14.1536 -1.3909 0.8307 -7.0091 3.4101 1.3787 -2.3600 -0.0145 1.4422 -0.2380 -1180.4247 -341.0938 -109.7940 10.8966 5.0416 -5.7613 8.4292 -3.1374 -1.0551 -240.9951 -202.7753 -78.3510 -0.2527 -2.0801 -3.3427 0 -273.5008758 2.589E-9 1.744E-5 -1.6261487,-0.1207783,1.7469271,1.2764371,0.4072245,-0.0666546 C01 [X(C7H12)] 0.095731 -0.1338222 0.0321561 @ -0.000065834 0.000026056 -0.000012107 0.000077130 -0.000010989 0.000014651 0.000029368 0.000002614 0.000002895 -0.000033552 -0.000017285 0.000009443 -0.000004002 -0.000025019 -0.000006083 0.000008195 0.000012646 -0.000007451 -0.000020801 -0.000005940 -0.000009004 0.000012570 0.000004301 0.000011455 0.000015216 -0.000009671 0.000007215 -0.000001097 -0.000003592 0.000011983 -0.000008324 -0.000001419 -0.000007608 -0.000008115 0.000010446 -0.000002487 0.000003133 0.000005938 -0.000000667 -0.000001364 0.000011001 0.000008649 -0.000005985 -0.000000084 -0.000005484 -0.000004293 0.000008734 -0.000002706 -0.000006294 0.000004145 0.000004269 0.000005691 -0.000001385 -0.000007404 0.000008358 -0.000010497 -0.000009558 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/CRV:1.3,3.3,4.3,6.3/rA:19CCC3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000137072 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,6,4,5,2,3,1/CRV:1.3,3.3,4.3,6.3/rA:19CCC3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24681.inp" -scrdir="/scratch/" chk=000137072-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 000137072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 1 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| 0.000058 0.000016 0.009849 0.003575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.247216e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 275.9009953357 94 216 94 27 27 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 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/CRV:1.3,3.3,4.3,6.3/rA:19CCC3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.560532 0.000000 1.514905 2.571837 0.000000 2.569198 1.514500 3.159872 0.000000 2.552774 3.693845 1.358283 3.907839 0.000000 3.969840 4.978446 2.550369 5.063604 1.512830 0.000000 3.705332 2.554948 3.935940 1.356427 4.624629 5.491004 0.000000 1.108090 2.194839 2.158426 2.794561 2.675506 4.187953 4.075412 0.000000 1.110528 2.172953 2.156866 3.493475 3.227013 4.556668 4.603228 1.779245 0.000000 2.175486 1.110727 3.497716 2.151567 4.594453 5.963583 3.212569 2.534581 2.415940 0.000000 2.196943 1.107468 2.801779 2.158677 4.072618 5.154564 2.683055 3.108507 2.536610 1.780100 0.000000 2.228921 2.871664 1.102449 3.543444 2.122551 2.776061 4.031319 3.124029 2.612524 3.848364 2.655841 0.000000 2.848810 2.223635 3.514613 1.102354 3.966148 5.191832 2.121321 2.625921 3.826575 2.611516 3.120186 4.158954 0.000000 2.772229 3.977342 2.118437 4.060484 1.101826 2.231017 4.939206 2.429298 3.477576 4.725558 4.602966 3.094729 3.817776 0.000000 4.214749 5.059641 2.700268 5.243404 2.174138 1.104497 5.499088 4.689223 4.708277 6.094539 4.993948 2.462914 5.587140 3.136999 0.000000 4.605864 5.433783 3.276080 5.207040 2.173740 1.107732 5.475832 4.704520 5.353935 6.445956 5.669725 3.546887 5.229551 2.599843 1.789916 0.000000 4.605416 5.803492 3.278261 6.009809 2.175833 1.107838 6.540517 4.718511 5.027059 6.715258 6.016603 3.551572 6.061302 2.604520 1.790371 1.777930 0.000000 4.587780 3.550172 4.726989 2.145691 5.186225 5.933976 1.096005 4.787821 5.557956 4.136847 3.775585 4.893095 2.465370 5.390170 6.017413 5.717228 6.993279 0.000000 4.050465 2.828674 4.152886 2.145201 4.999811 5.730425 1.097403 4.659640 4.801537 3.510095 2.499781 3.952991 3.111071 5.512202 5.524163 5.800249 6.798124 1.867578 0.000000 C7H12 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 84.0749 AuxInfo=1/0/N:7,6,4,5,2,3,1/CRV:1.3,3.3,4.3,6.3/rA:19CCC3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s5;s4;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 4.1180765 1.2674391 1.0535150 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= 2211 NPrTT= 10914 LenC2= 2152 LenP2D= 7826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.65D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.314542424459 -273.381958608202 -0.067416183743 -273.499839586048 -0.117880977847 -273.497681750605 0.002157835443 -273.500824701572 -0.003142950967 -273.500895706654 -0.000071005082 -273.500897726933 -0.000002020279 -273.500868816731 0.000028910202 -273.500868676979 0.000000139752 -273.500868960432 -0.000000283453 -273.500868974253 -0.000000013821 -273.500868977148 -0.000000002896 -273.500868977190 -0.000000000041 -273.500868977223 -0.000000000033 -273.500868977224 -0.000000000001 -273.500868977 15 2.718961726224e+02 -1.185387550055e+03 3.640895131200e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10945528. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10942671. 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= 4465 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= 3.02D-15 1.67D-09 XBig12= 1.01D+02 6.88D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.02D-15 1.67D-09 XBig12= 2.25D+01 1.70D+00. 57 vectors produced by pass 2 Test12= 3.02D-15 1.67D-09 XBig12= 5.73D-02 3.68D-02. 57 vectors produced by pass 3 Test12= 3.02D-15 1.67D-09 XBig12= 7.28D-06 4.11D-04. 20 vectors produced by pass 4 Test12= 3.02D-15 1.67D-09 XBig12= 2.30D-10 1.66D-06. 3 vectors produced by pass 5 Test12= 3.02D-15 1.67D-09 XBig12= 3.35D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 251 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.419 2.721 77.361 8.233 -1.781 65.303 118.180 6.524 131.502 24.665 -5.147 116.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT333S 2017-07-12T05:09:17.000+02:00 -9.89907 -9.89631 -9.89575 -9.89268 -9.88971 -9.88432 -9.88427 -0.73045 -0.69901 -0.65794 -0.60536 -0.54678 -0.48997 -0.48461 -0.41243 -0.39677 -0.38506 -0.36813 -0.35781 -0.35210 -0.32592 -0.30847 -0.30535 -0.28708 -0.28431 -0.21722 -0.20285 -0.01622 -0.00617 0.09253 0.11234 0.11966 0.12264 0.13319 0.13939 0.14620 0.15580 0.16561 0.16821 0.18511 0.18958 0.19776 0.20893 0.23145 0.25552 0.26210 0.26601 0.28345 0.29176 0.30206 0.31570 0.32117 0.33384 0.34612 0.35875 0.37696 0.38995 0.40753 0.42216 0.44166 0.45815 0.47946 0.49040 0.54965 0.55770 0.60189 0.60673 0.63280 0.67963 0.81122 0.86194 0.87807 0.91569 0.95796 0.99092 1.02491 1.05634 1.06522 1.08858 1.09703 1.12534 1.18665 1.24786 1.27786 1.31786 1.34243 1.37933 22.37118 22.42934 22.57472 22.61888 22.66401 22.69286 22.72647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.460579 -0.461826 -0.123172 0.004468 -0.175870 -0.731209 -0.589283 0.202313 0.205169 0.206005 0.204883 0.214454 0.203583 0.211992 0.221268 0.222052 0.219417 0.212635 0.213701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C -0.053097 -0.050938 0.091282 0.208050 0.036122 -0.068471 -0.162947 0.00000 9.44212474e-02 -1.35506229e-01 2.89019388e-02 8.24193158e+01 2.72082339e+00 7.73613593e+01 8.23321290e+00 -1.78080013e+00 6.53028775e+01 -20.3141 -3.6591 -0.0002 0.0004 0.0006 14.2544 45.1301 77.8585 81.6060 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 45.0776 77.7322 81.5706 172.7494 195.0554 242.2471 303.8080 383.0737 446.3004 471.9205 626.9563 747.0687 825.0440 872.3465 929.0623 941.0756 948.4437 973.3628 996.5379 1014.3767 1039.3749 1044.1751 1097.7127 1162.8508 1200.8751 1210.3212 1281.9548 1285.3794 1291.2894 1318.0931 1336.7147 1393.0168 1425.4297 1456.7304 1460.6120 1462.3548 1472.6446 1659.4757 1692.8568 2951.8426 2963.3967 2965.9068 3014.4546 3031.1673 3037.4063 3064.8725 3069.3096 3071.8702 3088.5777 3089.9480 3192.9415 2.6286 1.8653 1.9606 2.1062 1.3270 2.5341 1.8821 2.1893 2.2011 2.4948 1.4570 1.4275 1.9610 1.6390 1.6812 1.3989 1.4099 1.0989 1.2553 2.3074 1.3877 1.5307 2.8485 2.1431 1.1709 1.4742 1.2638 1.2061 1.2553 1.3036 1.4309 1.2392 1.1798 1.0907 1.1083 1.0480 1.0567 4.7787 6.2525 1.0611 1.0370 1.0617 1.0988 1.0971 1.0971 1.0933 1.0890 1.0817 1.0932 1.0756 1.1144 0.0031 0.0066 0.0077 0.0370 0.0297 0.0876 0.1024 0.1893 0.2583 0.3274 0.3374 0.4694 0.7865 0.7348 0.8550 0.7299 0.7472 0.6134 0.7345 1.3988 0.8833 0.9833 2.0223 1.7074 0.9948 1.2724 1.2237 1.1741 1.2332 1.3344 1.5064 1.4168 1.4123 1.3637 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