Gaussian 09 GINC-KIMIK2071 CBGUSER 000293717 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 104.1292 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3/rA:17SCCC3C3CCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7391.inp" -scrdir="/scratch/" chk=000293717.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 2 3 4 6 8 5 7 9 5 10 11 12 13 14 15 16 17 1.8487 1.8487 1.4994 1.5141 1.1158 1.4994 1.5141 1.1158 1.3369 1.085 1.085 1.0993 1.0977 1.0985 1.0977 1.0993 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 6 1 1 1 5 5 7 2 2 5 3 3 4 2 2 2 12 12 13 3 3 3 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 6 8 6 8 8 5 7 9 7 9 9 5 10 10 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 96.2543 103.6732 109.3686 107.7142 113.6939 110.9737 110.9985 103.6732 109.3686 107.7143 113.6938 110.9739 110.9985 118.1817 117.3621 124.4559 118.1817 117.3621 124.4559 112.021 111.4239 111.7321 107.2189 106.8475 107.3115 111.4238 112.0209 111.732 107.2189 107.3117 106.8477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 2 1 1 6 6 8 8 1 1 1 4 4 4 8 8 8 1 1 7 7 9 9 1 1 1 5 5 5 9 9 9 2 2 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 4 6 8 5 7 9 5 10 5 10 5 10 12 13 14 12 13 14 12 13 14 4 11 4 11 4 11 15 16 17 15 16 17 15 16 17 3 11 3 11 -1.6741 -123.2686 115.9987 1.674 123.2683 -115.999 1.2677 -178.5241 119.9203 -59.8715 -114.1124 66.0957 60.6204 -179.2658 -59.232 -54.714 65.3997 -174.5664 179.3319 -60.5544 59.4794 -1.2675 178.5247 -119.92 59.8722 114.1127 -66.0951 179.2677 -60.6187 59.2338 -65.398 54.7156 174.5681 60.5563 -179.3301 -59.4776 -0.0001 -179.7763 179.7757 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10616 LenC2= 2175 LenP2D= 7766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.23D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00566 0.00580 0.01312 0.01444 0.01875 0.04506 0.04817 0.05251 0.05709 0.05723 0.05749 0.05763 0.06117 0.08211 0.08514 0.13589 0.15308 0.15479 0.15963 0.16000 0.16000 0.16000 0.16000 0.16009 0.16529 0.20169 0.20277 0.20367 0.22460 0.30498 0.30522 0.30944 0.31850 0.31993 0.32781 0.33757 0.33818 0.33847 0.33938 0.34189 0.34455 0.35397 0.35458 0.56363 RFO step: Lambda=-2.05689849D-07. 1 2 3 0.00272244 0.00000399 0.00000000 0.00000316 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 D35 D36 D37 D38 D39 D40 3.62823 3.62823 2.86419 2.91614 2.09081 2.86419 2.91614 2.09081 2.56011 2.07461 2.07461 2.08491 2.09343 2.08662 2.09343 2.08491 2.08662 1.63806 1.82304 1.94892 1.85350 1.98187 1.93332 1.91738 1.82304 1.94892 1.85350 1.98187 1.93332 1.91738 2.06966 2.07017 2.14312 2.06966 2.07017 2.14312 1.92723 1.92639 1.93603 1.89684 1.89117 1.88500 1.92639 1.92723 1.93603 1.89684 1.88500 1.89117 0.04194 -2.10691 2.08649 -0.04194 2.10691 -2.08649 -0.03261 3.13190 2.09470 -1.02397 -2.02131 1.14320 1.06142 -3.12406 -1.03546 -0.99426 1.10344 -3.09114 3.11313 -1.07235 1.01626 0.03262 -3.13190 -2.09469 1.02397 2.02132 -1.14320 3.12406 -1.06142 1.03546 -1.10344 0.99426 3.09114 1.07235 -3.11313 -1.01626 0.00000 -3.11766 3.11765 0.00000 -0.00006 -0.00006 0.00003 -0.00007 -0.00001 0.00003 -0.00007 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00008 0.00003 -0.00006 -0.00004 -0.00004 0.00008 0.00003 0.00003 -0.00006 -0.00004 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00026 -0.00026 -0.00009 -0.00029 -0.00002 -0.00009 -0.00029 -0.00002 -0.00008 -0.00009 -0.00009 0.00008 -0.00001 -0.00003 -0.00001 0.00008 -0.00003 -0.00009 0.00005 -0.00016 0.00000 -0.00008 0.00020 -0.00001 0.00005 -0.00016 0.00000 -0.00008 0.00020 -0.00001 -0.00009 0.00007 0.00001 -0.00009 0.00007 0.00001 0.00017 0.00093 0.00038 -0.00068 -0.00055 -0.00031 0.00092 0.00017 0.00038 -0.00068 -0.00031 -0.00055 0.00216 0.00232 0.00241 -0.00216 -0.00232 -0.00241 -0.00169 -0.00164 -0.00190 -0.00185 -0.00181 -0.00176 -0.00092 -0.00106 -0.00059 -0.00082 -0.00096 -0.00049 -0.00102 -0.00116 -0.00069 0.00169 0.00164 0.00190 0.00185 0.00181 0.00176 0.00106 0.00092 0.00059 0.00096 0.00082 0.00049 0.00116 0.00102 0.00069 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00013 -0.00008 -0.00003 0.00013 -0.00008 -0.00003 0.00018 0.00003 0.00003 0.00004 0.00011 0.00011 0.00011 0.00004 0.00011 0.00014 -0.00009 0.00032 0.00001 -0.00018 0.00001 -0.00005 -0.00009 0.00032 0.00001 -0.00018 0.00001 -0.00005 0.00000 -0.00006 0.00007 0.00000 -0.00006 0.00007 0.00005 -0.00016 -0.00004 -0.00002 0.00006 0.00011 -0.00016 0.00005 -0.00004 -0.00002 0.00011 0.00006 0.00070 0.00080 0.00067 -0.00070 -0.00080 -0.00067 -0.00054 -0.00112 -0.00031 -0.00089 -0.00051 -0.00108 -0.00063 -0.00072 -0.00072 -0.00062 -0.00071 -0.00070 -0.00046 -0.00055 -0.00054 0.00054 0.00112 0.00031 0.00089 0.00051 0.00108 0.00072 0.00063 0.00072 0.00071 0.00062 0.00070 0.00055 0.00046 0.00054 0.00000 -0.00060 0.00060 0.00000 -0.00029 -0.00029 0.00004 -0.00037 -0.00005 0.00004 -0.00036 -0.00005 0.00010 -0.00006 -0.00006 0.00011 0.00010 0.00007 0.00010 0.00011 0.00007 0.00006 -0.00004 0.00016 0.00001 -0.00026 0.00021 -0.00005 -0.00004 0.00016 0.00001 -0.00026 0.00021 -0.00005 -0.00008 0.00001 0.00008 -0.00008 0.00001 0.00008 0.00022 0.00077 0.00034 -0.00069 -0.00049 -0.00020 0.00077 0.00022 0.00034 -0.00069 -0.00020 -0.00049 0.00287 0.00312 0.00309 -0.00287 -0.00312 -0.00309 -0.00223 -0.00276 -0.00220 -0.00274 -0.00231 -0.00285 -0.00155 -0.00178 -0.00131 -0.00144 -0.00167 -0.00119 -0.00148 -0.00170 -0.00123 0.00223 0.00276 0.00221 0.00274 0.00231 0.00285 0.00178 0.00155 0.00131 0.00167 0.00144 0.00119 0.00170 0.00148 0.00123 0.00000 -0.00056 0.00056 0.00000 3.62794 3.62794 2.86423 2.91577 2.09076 2.86423 2.91577 2.09076 2.56021 2.07456 2.07456 2.08502 2.09353 2.08669 2.09353 2.08502 2.08669 1.63812 1.82300 1.94908 1.85351 1.98161 1.93353 1.91732 1.82300 1.94908 1.85351 1.98161 1.93353 1.91732 2.06958 2.07018 2.14320 2.06958 2.07018 2.14320 1.92745 1.92716 1.93637 1.89614 1.89068 1.88480 1.92716 1.92745 1.93637 1.89614 1.88480 1.89068 0.04481 -2.10379 2.08958 -0.04481 2.10379 -2.08958 -0.03484 3.12914 2.09250 -1.02671 -2.02362 1.14035 1.05986 -3.12584 -1.03676 -0.99570 1.10177 -3.09233 3.11166 -1.07405 1.01503 0.03485 -3.12913 -2.09249 1.02672 2.02363 -1.14035 3.12584 -1.05986 1.03676 -1.10177 0.99570 3.09233 1.07405 -3.11166 -1.01503 0.00000 -3.11822 3.11821 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000028 0.008920 0.002723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.152663e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 2 3 4 6 8 5 7 9 5 10 11 12 13 14 15 16 17 1.92 1.92 1.5157 1.5432 1.1064 1.5157 1.5432 1.1064 1.3547 1.0978 1.0978 1.1033 1.1078 1.1042 1.1078 1.1033 1.1042 -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 = -0.0001|-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 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 2 1 1 1 4 4 6 1 1 1 5 5 7 2 2 5 3 3 4 2 2 2 12 12 13 3 3 3 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 6 8 6 8 8 5 7 9 7 9 9 5 10 10 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 93.8539 104.4522 111.6648 106.1976 113.5529 110.7712 109.8576 104.4522 111.6648 106.1976 113.5528 110.7712 109.8576 118.5828 118.6118 122.7915 118.5828 118.6118 122.7915 110.4222 110.374 110.9264 108.6808 108.3558 108.0025 110.3741 110.4221 110.9264 108.6808 108.0025 108.3559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 2 2 2 1 1 6 6 8 8 1 1 1 4 4 4 8 8 8 1 1 7 7 9 9 1 1 1 5 5 5 9 9 9 2 2 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 4 6 8 5 7 9 5 10 5 10 5 10 12 13 14 12 13 14 12 13 14 4 11 4 11 4 11 15 16 17 15 16 17 15 16 17 3 11 3 2.4031 -120.7172 119.5471 -2.4032 120.7169 -119.5473 -1.8686 179.4446 120.0175 -58.6693 -115.8126 65.5006 60.8148 -178.9955 -59.3273 -56.9671 63.2226 -177.1092 178.3694 -61.4409 58.2273 1.8689 -179.4446 -120.0172 58.6693 115.813 -65.5005 178.9956 -60.8148 59.3273 -63.2226 56.9671 177.1092 61.4409 -178.3695 -58.2274 -0.0002 -178.6285 178.6284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.1292 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0.71837 0.44301 -0.65316 -0.16096 -1.29836 -1.33094 1.21179 -1.49009 0.02826 0.04132 0.05023 0.22529 -0.01798 -0.06133 0.04269 0.06986 -0.08634 0.05140 -0.06321 0.09176 -0.09014 -0.00773 0.01384 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 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 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 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 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 0.74102 1.22739 0.97713 1.00889 1.06644 0.85879 1.78827 1.79692 1.81190 0.21271 0.21160 0.20899 0.56859 0.67588 0.87018 0.28270 0.56880 0.94230 1.17433 0.81412 0.71928 0.73486 0.87246 0.83765 0.91704 0.09827 0.08694 0.21969 1.17433 0.81412 0.71928 0.73486 0.87245 0.83765 0.91706 0.09824 0.08694 0.21971 1.17445 0.81411 0.75956 0.44446 0.93326 0.89182 0.77470 0.04722 0.09878 0.21883 1.17445 0.81411 0.75956 0.44446 0.93326 0.89183 0.77470 0.04722 0.09880 0.21881 1.17424 0.81431 0.72916 0.65323 0.90567 0.92129 0.89116 0.17639 0.21836 0.16670 1.17424 0.81431 0.72916 0.65323 0.90566 0.92129 0.89117 0.17636 0.21836 0.16673 0.50752 0.22603 0.50752 0.22603 0.51801 0.23792 0.51801 0.23791 0.50945 0.25289 0.51350 0.27747 0.51178 0.25385 0.51350 0.27747 0.50945 0.25289 0.51178 0.25385 0.0000 -1.7771 -0.7008 1.9103 -44.7772 -52.3331 -52.8091 -0.0003 0.0007 -0.6606 5.1959 -2.3600 -2.8360 -0.0003 0.0007 -0.6606 -0.0069 -37.2122 -4.4374 -0.0023 -10.0733 1.2151 -0.0019 -10.0568 -4.3374 -0.0002 -721.8488 -346.9944 -185.6049 0.0080 -0.0253 0.0050 -8.0053 -0.0262 -18.4081 -165.1423 -150.8711 -97.2466 -0.3408 -0.0068 0.0034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3/rA:17SCCC3C3CCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.919976 0.000000 1.919975 2.805023 0.000000 2.726916 1.515662 2.469278 0.000000 2.726916 2.469278 1.515663 1.354749 0.000000 2.873191 1.543153 3.923104 2.558864 3.582037 0.000000 2.873191 3.923102 1.543153 3.582032 2.558862 4.637901 0.000000 2.468924 1.106409 3.516319 2.170434 3.176675 2.182975 4.815096 0.000000 2.468923 3.516321 1.106408 3.176678 2.170434 4.815099 2.182976 3.971578 0.000000 3.784490 2.257460 3.497399 1.097838 2.156753 2.928688 4.513923 2.663708 4.147121 0.000000 3.784489 3.497399 2.257460 2.156753 1.097838 4.513929 2.928686 4.147118 2.663708 2.543892 0.000000 3.067097 2.187855 3.814394 2.802375 3.545212 1.103286 4.166466 3.100186 4.840892 3.216983 4.382125 0.000000 3.863285 2.190625 4.728376 2.851730 4.075873 1.107793 5.500837 2.537622 5.594690 2.793683 4.871218 1.796492 0.000000 3.061557 2.194935 4.520974 3.510584 4.457460 1.104191 5.200786 2.523488 5.337239 3.955753 5.460329 1.789907 1.789562 0.000000 3.863284 4.728373 2.190625 4.075869 2.851729 5.500838 1.107793 5.594687 2.537624 4.871212 2.793681 5.001436 6.259731 6.169572 0.000000 3.067094 3.814387 2.187854 3.545202 2.802370 4.166463 1.103286 4.840885 3.100185 4.382113 3.216979 3.480494 5.001431 4.752577 1.796492 0.000000 3.061557 4.520972 2.194935 4.457456 3.510583 5.200785 1.104191 5.337238 2.523490 5.460324 3.955751 4.752577 6.169570 5.569101 1.789562 1.789907 0.000000 3.2926047 1.7888189 1.4402059 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 10616 LenC2= 2171 LenP2D= 7700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.17D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -632.087570410209 -632.139829576837 -0.052259166628 -632.257318594932 -0.117489018095 -632.259008057405 -0.001689462473 -632.262207878260 -0.003199820855 -632.262225052582 -0.000017174322 -632.262227638342 -0.000002585759 -632.262331104816 -0.000103466474 -632.262331207975 -0.000000103159 -632.262331210216 -0.000000002241 -632.262331223604 -0.000000013387 -632.262331223717 -0.000000000114 -632.262331223730 -0.000000000013 -632.262331223737 -0.000000000007 -632.262331224 14 6.303031829351e+02 -2.233571885782e+03 5.989694722967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12747846. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30767511e-06 -6.99162797e-01 -2.75729705e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000000267 0.035206068 0.015265572 -0.006088412 -0.004810776 0.009650839 0.006085518 -0.004810432 0.009651440 -0.014701287 -0.006202418 0.000435332 0.014700597 -0.006203957 0.000439034 -0.011961425 0.003412269 -0.010398480 0.011963043 0.003410996 -0.010395969 0.001040657 -0.000316449 -0.005839067 -0.001039539 -0.000316678 -0.005838721 -0.002373045 -0.008010164 -0.002735065 0.002372897 -0.008010156 -0.002734958 0.004288343 -0.000591045 -0.001115376 -0.005652891 -0.004524054 -0.000066979 -0.001663384 0.003440985 0.002432193 0.005653074 -0.004524856 -0.000066047 -0.004287987 -0.000590769 -0.001116186 0.001663572 0.003441437 0.002432438 0.035206068 0.007952562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.268876051387 -632.268933750994 -0.000057699607 -632.268934000457 -0.000000249463 -632.268934126476 -0.000000126019 -632.269010509567 -0.000076383091 -632.269010624171 -0.000000114603 -632.269010615774 0.000000008397 -632.269010629826 -0.000000014053 -632.269010629959 -0.000000000133 -632.269010629997 -0.000000000038 -632.269010629994 0.000000000003 -632.269010630 11 6.298485107968e+02 -2.216864485139e+03 5.909163414011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12747171. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 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 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 -88.060242 -9.934536 -9.934524 -9.910742 -9.910216 -9.889614 -9.889608 -7.661092 -5.684451 -5.680101 -5.669907 -0.772020 -0.700848 -0.659232 -0.619994 -0.576015 -0.506445 -0.482769 -0.439602 -0.397395 -0.389225 -0.369240 -0.365882 -0.339844 -0.334488 -0.315098 -0.300661 -0.288717 -0.261368 -0.226200 -0.177344 -0.026740 0.002765 0.028437 0.104785 0.107921 0.112414 0.130061 0.134739 0.141765 0.163667 0.169836 0.180435 0.181448 0.189718 0.190789 0.197504 0.246615 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-0.09767 0.01240 -0.63512 -0.46201 0.67572 0.20850 -0.77405 -0.01059 0.19596 -0.60464 -0.22880 0.30387 -0.09745 -0.63689 -0.93031 -0.19624 0.73514 0.53096 -0.55233 0.10024 -1.25228 1.24388 1.35527 -1.39146 0.11194 0.10039 -0.04829 0.14823 -0.00555 -0.06272 0.05306 0.06895 -0.08184 -0.05265 -0.06237 0.08836 -0.08749 -0.01236 0.01345 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 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 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 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 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 0.74106 1.22734 0.97787 1.00862 1.07061 0.87664 1.78767 1.79632 1.81087 0.21304 0.21196 0.20949 0.55637 0.66370 0.85242 0.32361 0.59601 0.95075 1.17443 0.81412 0.71867 0.75107 0.85471 0.81584 0.91033 0.11339 0.09889 0.19687 1.17443 0.81412 0.71867 0.75107 0.85471 0.81583 0.91035 0.11337 0.09890 0.19689 1.17449 0.81414 0.75953 0.46187 0.92354 0.88302 0.77005 0.04357 0.08727 0.22834 1.17449 0.81414 0.75953 0.46187 0.92354 0.88303 0.77005 0.04356 0.08729 0.22833 1.17428 0.81434 0.72862 0.66590 0.89727 0.91629 0.88453 0.17302 0.21246 0.16786 1.17428 0.81434 0.72862 0.66590 0.89726 0.91630 0.88454 0.17299 0.21247 0.16788 0.51089 0.22796 0.51089 0.22796 0.51228 0.25361 0.51228 0.25361 0.50811 0.25737 0.50903 0.28499 0.50953 0.26031 0.50903 0.28499 0.50811 0.25737 0.50953 0.26031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C H H H H H H H H H H 0.125643 -0.448329 -0.448330 -0.145826 -0.145827 -0.634583 -0.634583 0.261147 0.261147 0.234109 0.234109 0.234521 0.205976 0.230164 0.205976 0.234521 0.230164 0.00000 8.60384141e-07 -7.15084488e-01 -3.26012337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.8176 -0.8286 1.9975 -44.3580 -52.2668 -53.3144 -0.0003 0.0008 -0.5469 5.6217 -2.2870 -3.3347 -0.0003 0.0008 -0.5469 -0.0068 -40.6550 -9.0976 -0.0023 -10.9767 0.5027 -0.0016 -11.0053 -5.7494 -0.0003 -741.8285 -360.2205 -203.3972 0.0082 -0.0253 0.0058 -13.3082 -0.0270 -25.0252 -171.1075 -158.3144 -102.0416 -1.2215 -0.0072 0.0040 0 -632.2690106 6.125E-9 6.365E-5 4.1796197,-1.7003645,-2.4792553,-0.0002486,0.0005915,-0.4066037 C01 [X(C6H10S1)] 0.0000009 -0.7150845 -0.3260123 @ -0.000000036 -0.000126080 0.000002988 0.000016624 0.000125453 0.000008037 -0.000016556 0.000125461 0.000008042 -0.000049929 -0.000032724 -0.000077913 0.000049901 -0.000032776 -0.000077943 0.000102660 -0.000096696 0.000196416 -0.000102651 -0.000096671 0.000196305 -0.000017234 -0.000006297 -0.000023634 0.000017239 -0.000006289 -0.000023636 -0.000001436 0.000007547 0.000014021 0.000001454 0.000007535 0.000014031 -0.000024858 0.000029839 -0.000027743 -0.000028346 0.000013446 -0.000074641 -0.000020941 0.000022490 -0.000015984 0.000028339 0.000013435 -0.000074622 0.000024826 0.000029837 -0.000027744 0.000020944 0.000022488 -0.000015979 104.1292 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3/rA:17SCCC3C3CCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000293717 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.1292 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3/rA:17SCCC3C3CCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7765.inp" -scrdir="/scratch/" chk=000293717-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 000293717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 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 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 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| 0.000267 0.000103 0.005531 0.002154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 363.8306157045 98 220 98 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3/rA:17SCCC3C3CCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.919977 0.000000 1.919975 2.805023 0.000000 2.726917 1.515663 2.469279 0.000000 2.726916 2.469279 1.515663 1.354750 0.000000 2.873192 1.543153 3.923104 2.558864 3.582037 0.000000 2.873190 3.923102 1.543153 3.582032 2.558861 4.637901 0.000000 2.468924 1.106408 3.516318 2.170433 3.176675 2.182975 4.815096 0.000000 2.468923 3.516321 1.106408 3.176678 2.170434 4.815099 2.182976 3.971577 0.000000 3.784489 2.257459 3.497399 1.097837 2.156753 2.928688 4.513923 2.663707 4.147120 0.000000 3.784489 3.497400 2.257460 2.156754 1.097838 4.513929 2.928686 4.147118 2.663707 2.543892 0.000000 3.067096 2.187855 3.814394 2.802376 3.545212 1.103286 4.166467 3.100185 4.840892 3.216983 4.382125 0.000000 3.863284 2.190624 4.728375 2.851730 4.075873 1.107793 5.500837 2.537622 5.594689 2.793683 4.871218 1.796492 0.000000 3.061557 2.194935 4.520974 3.510584 4.457460 1.104191 5.200787 2.523488 5.337239 3.955753 5.460329 1.789907 1.789562 0.000000 3.863285 4.728374 2.190626 4.075870 2.851728 5.500839 1.107794 5.594687 2.537625 4.871212 2.793680 5.001437 6.259731 6.169573 0.000000 3.067094 3.814387 2.187854 3.545202 2.802370 4.166463 1.103287 4.840885 3.100186 4.382113 3.216979 3.480494 5.001431 4.752577 1.796493 0.000000 3.061557 4.520972 2.194935 4.457457 3.510582 5.200785 1.104191 5.337237 2.523490 5.460324 3.955751 4.752577 6.169569 5.569101 1.789562 1.789907 0.000000 C6H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.1292 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3/rA:17SCCC3C3CCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 3.2926050 1.7888188 1.4402057 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= 10616 LenC2= 2171 LenP2D= 7700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.17D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -632.102126679535 -632.147228002306 -0.045101322771 -632.261106642661 -0.113878640355 -632.264019378112 -0.002912735451 -632.269051852341 -0.005032474229 -632.269084170807 -0.000032318466 -632.269088661840 -0.000004491033 -632.268982320735 0.000106341105 -632.268982674490 -0.000000353755 -632.268982639799 0.000000034691 -632.268982701995 -0.000000062196 -632.268982702369 -0.000000000374 -632.268982702500 -0.000000000131 -632.268982702506 -0.000000000006 -632.268982702511 -0.000000000005 -632.268982703 15 6.298486060183e+02 -2.216864539693e+03 5.909163352676e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12747335. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12741884. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.85D-15 1.85D-09 XBig12= 1.59D+02 8.02D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 4.70D+01 2.41D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 1.26D-01 7.34D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 5.91D-05 1.45D-03. 24 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 3.07D-09 8.08D-06. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 1.09D-13 6.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 231 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.269 0.000 74.816 0.000 1.244 54.952 188.600 0.000 130.746 0.000 5.661 84.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT278.100S 2018-04-23T12:51:59.000+02:00 -88.06024 -9.93454 -9.93452 -9.91075 -9.91022 -9.88961 -9.88960 -7.66109 -5.68445 -5.68010 -5.66990 -0.77202 -0.70085 -0.65923 -0.61999 -0.57602 -0.50645 -0.48277 -0.43960 -0.39739 -0.38923 -0.36924 -0.36588 -0.33984 -0.33449 -0.31510 -0.30066 -0.28872 -0.26136 -0.22621 -0.17734 -0.02675 0.00277 0.02845 0.10480 0.10793 0.11242 0.13006 0.13474 0.14177 0.16367 0.16984 0.18044 0.18146 0.18972 0.19080 0.19751 0.24661 0.25104 0.27307 0.28496 0.30609 0.30908 0.31863 0.32213 0.33525 0.35770 0.38271 0.38811 0.39665 0.42521 0.45621 0.46944 0.47973 0.50661 0.54066 0.55391 0.63311 0.64291 0.65223 0.71206 0.81074 0.85253 0.90067 0.94902 0.95760 1.00679 1.05940 1.07683 1.09130 1.10414 1.10426 1.11883 1.14457 1.21760 1.27130 1.36695 5.16522 5.18098 5.26545 7.41790 22.37970 22.53822 22.55787 22.61592 22.65346 22.69847 191.65668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C H H H H H H H H H H 0.125585 -0.448258 -0.448259 -0.145838 -0.145837 -0.634511 -0.634510 0.261135 0.261135 0.234110 0.234109 0.234495 0.205937 0.230138 0.205936 0.234495 0.230138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S C C C C C C 0.125585 -0.187123 -0.187124 0.088271 0.088272 0.036059 0.036059 0.00000 -1.54680210e-06 7.68483328e-01 1.65368852e-01 1.02269033e+02 -7.94541689e-06 7.48161082e+01 -2.60615988e-05 1.24376969e+00 5.49515459e+01 -17.4116 -12.0264 -0.0026 -0.0022 0.0027 13.0110 54.7321 198.8785 225.5660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.7270 198.8720 225.5606 232.9356 270.6069 301.7284 357.0668 496.5328 530.3434 567.7021 603.1272 740.5286 747.0418 868.6386 912.8237 948.2959 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