Gaussian 09 GINC-KIMIK2066 CBGUSER 000138085 EM64L-G09RevD.01 11-Jul-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 152.17199999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:17SC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s1s2;s2;s3;s4;s5;s5;s6s8;s7s9;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28163.inp" -scrdir="/scratch/" chk=000138085.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 3 4 3 4 5 6 7 8 9 10 12 11 13 10 14 11 15 16 17 1.702 1.7019 1.368 1.3681 1.3775 1.3644 1.3644 1.4142 1.4142 1.4201 1.0837 1.4201 1.0836 1.4265 1.0862 1.4263 1.0862 1.0884 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 1 1 2 2 2 8 3 3 10 4 4 11 5 5 10 5 5 11 6 6 8 7 7 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 4 5 5 2 6 6 2 7 7 8 9 9 10 12 12 11 13 13 10 14 14 11 15 15 8 16 16 9 17 17 75.6271 99.4102 130.2946 130.2951 92.4808 150.0668 117.4524 92.4819 150.0755 117.4426 112.5011 112.5049 134.994 117.4568 121.9802 120.563 117.4618 121.9751 120.5631 119.7895 120.4656 119.7449 119.7864 120.4641 119.7494 122.5055 118.8297 118.6648 122.5091 118.8157 118.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4 4 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 1 1 2 2 2 2 9 9 2 2 8 8 3 3 12 12 4 4 13 13 5 5 14 14 5 5 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 2 6 2 7 1 6 1 6 1 7 1 7 8 9 8 9 10 12 10 12 11 13 11 13 10 14 10 14 11 15 11 15 8 16 8 16 9 17 9 17 6 16 6 16 7 17 7 17 -0.0007 179.9866 0.0007 -179.9849 0.0009 -179.992 179.9912 -0.0017 -0.0009 179.991 -179.9912 0.0007 0.0151 -179.9927 -179.9974 -0.0053 -179.9989 0.0136 -0.0131 179.9994 179.9836 -0.0104 -0.0002 -179.9942 -0.0131 179.984 179.9971 -0.0058 0.0091 179.9984 179.9989 -0.0118 0.014 -179.9908 -179.9982 -0.0031 0.0047 -179.9988 179.9988 -0.0047 0.0 -179.9952 -179.9972 0.0077 -0.0096 179.9939 -179.999 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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= 3403 NPrTT= 17268 LenC2= 3249 LenP2D= 11762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.24D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01778 0.01778 0.01821 0.01830 0.01839 0.01849 0.02033 0.02107 0.02124 0.02206 0.02208 0.02311 0.02387 0.02496 0.12110 0.15655 0.16000 0.16000 0.16000 0.16002 0.16242 0.21542 0.22060 0.23435 0.23874 0.24915 0.26382 0.33286 0.34801 0.35000 0.35259 0.35319 0.35557 0.35674 0.36686 0.39737 0.39924 0.41239 0.41254 0.42595 0.45294 0.46668 0.47456 0.51041 0.53369 RFO step: Lambda=-1.76067448D-06. 1 2 0.00045143 0.00000017 0.00000018 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D41 D42 D43 D44 D45 D46 D47 D48 3.63156 3.63151 2.66874 2.66873 2.65213 2.61770 2.61771 2.72741 2.72740 2.75141 2.06620 2.75141 2.06620 2.66287 2.07063 2.66288 2.07063 2.07239 2.07239 1.24022 1.82415 2.22952 2.22952 1.60940 2.58734 2.08644 1.60942 2.58732 2.08644 1.97672 1.97672 2.32975 2.00627 2.18174 2.09518 2.00627 2.18174 2.09518 2.08990 2.10910 2.08419 2.08990 2.10910 2.08418 2.17753 2.04000 2.06566 2.17753 2.04001 2.06565 0.00001 3.14154 -0.00001 -3.14153 -0.00001 -3.14156 3.14154 -0.00001 0.00001 3.14156 -3.14154 0.00001 0.00001 -3.14156 3.14155 -0.00002 -3.14151 0.00006 0.00001 3.14158 3.14153 -0.00006 0.00002 -3.14157 -0.00001 3.14157 3.14156 -0.00004 0.00000 -3.14158 -3.14158 0.00003 0.00000 -3.14159 -3.14158 0.00002 -0.00005 3.14159 3.14155 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00004 3.14159 -3.14157 -0.00002 -0.00018 -0.00018 -0.00041 -0.00040 0.00036 0.00014 0.00014 -0.00026 -0.00026 -0.00023 0.00007 -0.00022 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00002 -0.00002 -0.00008 0.00012 -0.00006 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00005 0.00005 -0.00010 0.00007 -0.00017 0.00010 0.00007 -0.00017 0.00010 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00012 -0.00010 -0.00002 0.00012 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 0.00067 -0.00034 -0.00034 0.00007 -0.00013 -0.00013 -0.00013 -0.00013 -0.00006 -0.00003 -0.00006 -0.00003 0.00006 -0.00002 0.00006 -0.00002 -0.00005 -0.00005 -0.00019 0.00046 -0.00023 -0.00023 -0.00013 -0.00009 0.00023 -0.00013 -0.00009 0.00023 0.00010 0.00010 -0.00019 0.00004 -0.00011 0.00008 0.00004 -0.00011 0.00008 0.00007 -0.00013 0.00006 0.00007 -0.00013 0.00006 -0.00021 0.00009 0.00012 -0.00021 0.00009 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00129 -0.00128 -0.00067 -0.00066 0.00068 0.00033 0.00033 -0.00056 -0.00056 -0.00055 0.00022 -0.00054 0.00022 0.00022 0.00020 0.00022 0.00020 -0.00006 -0.00006 0.00009 -0.00009 0.00005 0.00005 0.00000 0.00033 -0.00033 0.00000 0.00034 -0.00034 0.00012 0.00012 -0.00024 0.00033 -0.00100 0.00067 0.00033 -0.00100 0.00067 -0.00014 0.00025 -0.00011 -0.00014 0.00025 -0.00011 -0.00002 0.00077 -0.00075 -0.00002 0.00077 -0.00074 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00006 0.00001 -0.00003 0.00004 -0.00062 -0.00060 -0.00101 -0.00100 0.00075 0.00020 0.00020 -0.00070 -0.00070 -0.00060 0.00019 -0.00060 0.00019 0.00028 0.00018 0.00028 0.00018 -0.00011 -0.00011 -0.00010 0.00036 -0.00018 -0.00018 -0.00013 0.00024 -0.00011 -0.00014 0.00024 -0.00011 0.00022 0.00022 -0.00043 0.00037 -0.00112 0.00075 0.00037 -0.00112 0.00075 -0.00007 0.00012 -0.00006 -0.00007 0.00012 -0.00006 -0.00023 0.00086 -0.00063 -0.00023 0.00086 -0.00063 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00004 3.63094 3.63091 2.66773 2.66772 2.65288 2.61791 2.61791 2.72671 2.72671 2.75081 2.06639 2.75080 2.06639 2.66315 2.07081 2.66316 2.07081 2.07228 2.07228 1.24012 1.82451 2.22934 2.22934 1.60927 2.58758 2.08633 1.60929 2.58757 2.08633 1.97693 1.97693 2.32932 2.00663 2.18062 2.09593 2.00663 2.18062 2.09593 2.08984 2.10922 2.08413 2.08984 2.10922 2.08413 2.17730 2.04086 2.06503 2.17730 2.04086 2.06503 -0.00001 3.14154 0.00001 -3.14154 0.00001 -3.14155 3.14156 0.00000 -0.00001 3.14156 -3.14156 0.00001 0.00002 -3.14156 3.14156 -0.00002 -3.14156 0.00005 -0.00002 3.14159 3.14154 -0.00005 0.00000 -3.14159 -0.00001 3.14159 3.14156 -0.00002 0.00002 -3.14159 -3.14155 0.00002 0.00003 -3.14158 -3.14158 0.00000 0.00000 3.14158 3.14159 -0.00001 -0.00001 -3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000102 0.001404 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596382e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 3 4 3 4 5 6 7 8 9 10 12 11 13 10 14 11 15 16 17 1.9217 1.9217 1.4122 1.4122 1.4034 1.3852 1.3852 1.4433 1.4433 1.456 1.0934 1.456 1.0934 1.4091 1.0957 1.4091 1.0957 1.0967 1.0967 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 3 3 4 1 1 2 1 1 2 2 2 8 3 3 10 4 4 11 5 5 10 5 5 11 6 6 8 7 7 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 4 5 5 2 6 6 2 7 7 8 9 9 10 12 12 11 13 13 10 14 14 11 15 15 8 16 16 9 17 17 71.0591 104.516 127.7419 127.742 92.2118 148.2439 119.5442 92.213 148.2427 119.5443 113.2575 113.2574 133.4851 114.9506 125.0043 120.0451 114.9506 125.0042 120.0452 119.7427 120.8423 119.415 119.7427 120.8424 119.4149 124.7631 116.8833 118.3536 124.763 116.8837 118.3533 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 1 1 2 2 2 2 9 9 2 2 8 8 3 3 12 12 4 4 13 13 5 5 14 14 5 5 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 4 4 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 2 6 2 7 1 6 1 6 1 7 1 7 8 9 8 9 10 12 10 12 11 13 11 13 10 14 10 14 11 15 11 15 8 16 8 16 9 17 9 17 6 16 6 16 7 17 7 0.0005 179.9967 -0.0005 -179.9965 -0.0006 -179.9983 179.9969 -0.0008 0.0006 179.9982 -179.9969 0.0007 0.0009 -179.9982 179.9978 -0.0012 -179.9953 0.0035 0.0004 179.9992 179.9967 -0.0033 0.0012 -179.9988 -0.0006 179.9988 179.9982 -0.0025 -0.0003 -179.9994 -179.999 0.0019 -0.0002 -180.0 -179.9991 0.0012 -0.0026 180.0 179.9973 -0.0001 0.0003 -179.9999 180.001 0.0007 0.0022 179.9996 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.17199999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:17SC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s1s2;s2;s3;s4;s5;s5;s6s8;s7s9;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.229300 0.000000 1.702011 1.367983 0.000000 1.701871 1.368124 2.086900 0.000000 3.606800 1.377500 2.491231 2.491364 0.000000 2.963690 2.335376 1.364420 3.389332 2.892288 0.000000 2.963597 2.335361 3.389233 1.364403 2.892227 4.612400 0.000000 4.348920 2.321282 2.815719 3.658157 1.414157 2.495676 4.275528 0.000000 4.348956 2.321365 3.658093 2.815909 1.414195 4.275635 2.495676 2.613000 0.000000 4.081496 2.650238 2.380110 3.978533 2.457435 1.420053 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74101 1.22739 0.97726 1.00675 1.08851 0.83232 1.78877 1.79919 1.81145 0.21216 0.20968 0.20809 0.58003 0.72266 0.87715 0.23830 0.43950 0.88571 1.17411 0.81363 0.75250 0.35815 0.92731 0.95382 0.83754 -0.01793 -0.11615 0.21667 1.17415 0.81379 0.74876 0.58028 0.99128 0.88272 0.82461 -0.06214 0.03919 0.25927 1.17415 0.81379 0.74877 0.58021 0.99129 0.88277 0.82458 -0.06210 0.03917 0.25929 1.17427 0.81384 0.76183 0.34259 0.93826 0.93765 0.77826 -0.12601 -0.33597 0.17892 1.17433 0.81409 0.75054 0.55256 0.94591 0.92078 0.77124 0.11370 0.05507 0.22067 1.17433 0.81409 0.75054 0.55258 0.94591 0.92076 0.77125 0.11371 0.05504 0.22068 1.17438 0.81406 0.75127 0.55246 0.90549 0.94270 0.76287 0.05108 0.22326 0.25537 1.17438 0.81406 0.75127 0.55239 0.90550 0.94272 0.76290 0.05110 0.22323 0.25536 1.17442 0.81416 0.75744 0.51228 0.93777 0.90446 0.75712 0.12309 -0.02100 0.25195 1.17442 0.81416 0.75744 0.51223 0.93783 0.90445 0.75712 0.12306 -0.02097 0.25194 0.52015 0.23558 0.52018 0.23554 0.51923 0.23357 0.51924 0.23355 0.51799 0.25349 0.51802 0.25343 -0.0002 -1.2781 0.0003 1.2781 -58.0898 -66.9487 -75.1719 -0.0002 0.0006 0.0006 8.6470 -0.2119 -8.4351 -0.0002 0.0006 0.0006 -0.0036 -68.3275 -0.0008 -0.0027 -12.4594 0.0035 -0.0007 -13.8097 -0.0003 -0.0025 -977.1626 -973.0730 -86.6631 -0.0016 0.0063 -0.0022 0.0025 0.0021 -0.0025 -311.3749 -229.0604 -194.7109 0.0016 0.0042 -0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:17SC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s1s2;s2;s3;s4;s5;s5;s6s8;s7s9;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.428367 0.000000 1.921737 1.412235 0.000000 1.921714 1.412229 2.233517 0.000000 3.831816 1.403448 2.527936 2.527932 0.000000 3.184178 2.417132 1.385230 3.551819 2.955881 0.000000 3.184148 2.417128 3.551823 1.385232 2.955879 4.789116 0.000000 4.597110 2.377473 2.845489 3.744338 1.443281 2.538741 4.375606 0.000000 4.597098 2.377471 3.744342 2.845486 1.443279 4.375606 2.538740 2.651998 0.000000 4.317179 2.697336 2.395900 4.085429 2.467113 1.455985 5.059625 1.409131 3.871405 0.000000 4.317155 2.697334 4.085433 2.395898 2.467113 5.059626 1.455981 3.871408 1.409134 4.902769 0.000000 3.648321 3.442367 2.202726 4.435967 4.047680 1.093385 5.743262 3.507966 5.468954 2.215740 6.119925 0.000000 3.648281 3.442361 4.435968 2.202727 4.047677 5.743259 1.093384 5.468953 3.507965 6.119923 2.215737 6.637875 0.000000 5.681495 3.394588 3.939852 4.700186 2.214774 3.512736 5.140557 1.095729 3.000138 2.168621 4.373012 4.381903 6.222922 0.000000 5.681484 3.394587 4.700191 3.939849 2.214774 5.140559 3.512734 3.000140 1.095729 4.373011 2.168622 6.222924 4.381902 2.941259 0.000000 5.289424 3.793999 3.379872 5.179427 3.452792 2.183245 6.147651 2.157805 4.790097 1.096663 5.917223 2.499507 7.212776 2.468121 5.135694 0.000000 5.289399 3.793996 5.179431 3.379873 3.452789 6.147651 2.183246 4.790096 2.157803 5.917220 1.096662 7.212778 2.499511 5.135690 2.468116 6.896275 0.000000 1.3236720 1.2494086 0.6427343 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= 129 129 129 129 129 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= 3403 NPrTT= 17268 LenC2= 3237 LenP2D= 11638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.54D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -781.835722663776 -781.880216888370 -0.044494224594 -782.005711922841 -0.125495034470 -781.993069874165 0.012642048675 -782.020796746281 -0.027726872115 -782.023751237497 -0.002954491216 -782.023798695115 -0.000047457618 -782.023810243773 -0.000011548658 -782.023811442140 -0.000001198367 -782.023839486156 -0.000028044016 -782.023839647971 -0.000000161815 -782.023839603283 0.000000044688 -782.023839660602 -0.000000057319 -782.023839663457 -0.000000002854 -782.023839663543 -0.000000000086 -782.023839663572 -0.000000000029 -782.023839663572 0.000000000000 -782.023839664 17 7.803196943773e+02 -3.093517938943e+03 9.033925565024e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.85498918e-05 -5.02838672e-01 1.05385488e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000042624 0.155076768 0.000003968 0.000086920 -0.041738126 0.000001487 -0.065985937 -0.041593680 0.000007630 0.065934262 -0.041760879 -0.000002161 -0.000000339 0.002054806 -0.000023068 -0.022159126 0.018949443 -0.000013953 0.022128859 0.018903831 0.000007155 -0.026399986 -0.003953111 0.000002992 0.026327517 -0.003974853 0.000017559 0.016754181 -0.024841349 0.000006901 -0.016732817 -0.024710221 -0.000012319 -0.009161390 0.002400009 0.000004869 0.009203274 0.002416243 -0.000000609 -0.002888052 -0.006689521 0.000003803 0.002889749 -0.006698051 -0.000002356 -0.004213439 -0.001902053 -0.000001804 0.004258947 -0.001939257 -0.000000095 0.155076768 0.029106781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.067345236680 -782.067426464663 -0.000081227983 -782.067418779757 0.000007684906 -782.067433043184 -0.000014263427 -782.067433306215 -0.000000263031 -782.067433402014 -0.000000095799 -782.067433408777 -0.000000006763 -782.067433409851 -0.000000001074 -782.067433409972 -0.000000000121 -782.067433409982 -0.000000000010 -782.067433410 10 7.789991433366e+02 -3.046591027559e+03 8.807453607745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.109156 -9.946287 -9.946281 -9.928312 -9.927296 -9.927287 -9.923903 -9.923893 -9.920324 -9.920307 -9.909807 -7.707810 -5.731203 -5.727544 -5.716328 -0.831593 -0.757358 -0.752414 -0.688359 -0.660446 -0.635641 -0.573279 -0.564513 -0.515038 -0.474101 -0.456581 -0.456491 -0.405879 -0.383087 -0.374095 -0.373899 -0.371322 -0.357792 -0.331318 -0.309212 -0.302491 -0.290763 -0.272935 -0.234631 -0.210275 -0.198028 -0.083131 -0.056688 -0.053092 -0.010741 -0.010110 0.031513 0.105591 0.107416 0.115778 0.125965 0.135174 0.136968 0.140035 0.186118 0.195292 0.209524 0.216932 0.230169 0.243446 0.248889 0.259635 0.290118 0.298072 0.311140 0.321811 0.326899 0.328727 0.344218 0.350842 0.352280 0.367527 0.387669 0.392570 0.398273 0.399880 0.410304 0.412263 0.421311 0.434771 0.446703 0.446716 0.472278 0.473612 0.492916 0.542860 0.564570 0.576538 0.595822 0.600531 0.617872 0.626662 0.659534 0.670738 0.710358 0.715392 0.736317 0.743381 0.813994 0.877583 0.880349 0.932226 0.966437 0.970248 0.985144 1.001799 1.087257 1.100691 1.125753 1.152134 1.159420 1.236787 1.241815 1.413050 1.416955 5.106497 5.127802 5.200731 7.459401 22.236765 22.464581 22.536200 22.537381 22.584189 22.642479 22.655167 22.695309 22.737457 22.800647 191.717687 121.096370 15.953391 15.954162 15.953657 15.955570 15.956547 15.956614 15.957655 15.955161 15.956632 15.947630 18.396119 17.458017 17.460665 17.477215 1.552708 1.507344 1.655123 1.654919 1.662790 2.033228 1.510595 1.649489 1.697549 1.320362 1.266518 1.319046 1.304943 1.482556 0.946035 1.340076 1.318326 1.588868 1.533360 1.533407 1.012934 1.166915 1.834580 1.186030 1.217733 1.768734 1.398223 2.171231 1.441322 2.325617 1.565730 1.611072 1.224030 1.177028 1.220907 1.116652 1.904166 1.301380 1.232093 1.441525 0.979629 1.154832 0.993027 1.242258 1.075482 1.062033 1.281559 1.298597 1.631286 1.397317 2.111423 1.681131 2.074090 1.814092 1.364701 1.437567 1.856628 1.778357 1.490185 1.873446 1.883414 2.345703 1.486289 2.135729 1.627576 1.832398 2.395545 1.526756 2.110993 2.461122 1.755110 2.158130 2.251396 2.447479 2.947078 2.357597 2.714785 2.117968 2.818612 2.111022 2.585584 3.393072 2.099769 2.252994 2.912201 2.861890 2.942297 2.951613 2.935395 2.989290 3.042455 3.001612 2.983330 2.676586 2.504663 3.163661 2.750955 2.584805 2.863302 2.866765 13.833154 13.883250 13.845756 29.783223 57.411374 57.407960 57.398598 57.405456 57.404771 57.401752 57.403916 57.393962 57.388712 57.385348 495.291115 7.789991433366D+02 PT398.600S 2017-07-11T17:50:17.000+02:00 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 C C C C H H H H H H 0.354070 0.100351 -0.251914 -0.251927 0.536357 -0.318885 -0.318885 -0.432935 -0.432908 -0.211680 -0.211669 0.244269 0.244281 0.247196 0.247210 0.228520 0.228548 0.00000 -9.92729 -9.92390 -9.92389 -9.92032 -9.92031 -9.90981 -7.70781 -5.73120 -5.72754 -5.71633 -0.83159 -0.75736 -0.75241 -0.68836 -0.66045 -0.63564 -0.57328 -0.56451 -0.51504 -0.47410 -0.45658 -0.45649 -0.40588 -0.38309 -0.37410 -0.37390 -0.37132 -0.35779 -0.33132 -0.30921 -0.30249 -0.29076 -0.27293 -0.23463 -0.21027 -0.19803 -0.08313 -0.05669 -0.05309 -0.01074 -0.01011 0.03151 0.10559 0.10742 0.11578 0.12596 0.13517 0.13697 0.14003 0.18612 0.19529 0.20952 0.21693 0.23017 0.24345 0.24889 0.25964 0.29012 0.29807 0.31114 0.32181 0.32690 0.32873 0.34422 0.35084 0.35228 0.36753 0.38767 0.39257 0.39827 0.39988 0.41030 0.41226 0.42131 0.43477 0.44670 0.44672 0.47228 0.47361 0.49292 0.54286 0.56457 0.57654 0.59582 0.60053 0.61787 0.62666 0.65953 0.67074 0.71036 0.71539 0.73632 0.74338 0.81399 0.87758 0.88035 0.93223 0.96644 0.97025 0.98514 1.00180 1.08726 1.10069 1.12575 1.15213 1.15942 1.23679 1.24181 1.41305 1.41696 5.10650 5.12780 5.20073 7.45940 22.23677 22.46458 22.53620 22.53738 22.58419 22.64248 22.65517 22.69531 22.73746 22.80065 191.71769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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0.00011 0.00911 0.00021 0.94210 -1.52228 -0.30453 -1.07867 -0.00003 -0.00005 0.23135 1.83540 -0.00004 -0.56009 -0.17220 -0.01483 -0.00025 -0.49862 -0.00004 0.83382 -0.59491 -0.00145 -1.89924 0.44133 -0.00002 1.80628 0.26048 0.16524 1.22748 0.00008 0.62221 1.55086 -1.26460 0.86602 -1.08982 -0.06326 -1.48841 0.33706 -0.64642 -0.22669 -0.98321 -0.21680 0.22562 0.42729 -0.03949 0.21452 0.71274 2.44740 -2.70520 -1.30735 0.38838 -0.29557 2.17836 2.10885 0.00000 -0.14856 -0.07022 -0.17377 -0.03401 0.03584 -0.02994 -0.09003 -0.00774 -0.01686 -0.04480 0.05090 -0.03587 -0.02047 -0.03793 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74113 1.22721 0.97972 1.00594 1.09946 0.87076 1.78597 1.79401 1.81216 0.21344 0.21181 0.20911 0.52796 0.63757 0.87095 0.36691 0.51817 0.96059 1.17425 0.81374 0.75645 0.39258 0.90940 0.93701 0.81026 -0.06414 -0.23760 0.22226 1.17446 0.81383 0.74092 0.66027 0.95414 0.79993 0.79106 -0.03982 0.05508 0.25005 1.17446 0.81383 0.74092 0.66028 0.95415 0.79994 0.79106 -0.03982 0.05507 0.25005 1.17435 0.81388 0.75880 0.40455 0.92450 0.91851 0.77054 -0.11550 -0.35751 0.19204 1.17439 0.81413 0.75113 0.58713 0.93921 0.89983 0.77123 0.12342 0.08723 0.23703 1.17439 0.81413 0.75113 0.58713 0.93921 0.89983 0.77123 0.12343 0.08723 0.23703 1.17439 0.81408 0.75130 0.55138 0.89867 0.93940 0.76553 0.05922 0.20927 0.25381 1.17439 0.81408 0.75130 0.55139 0.89867 0.93940 0.76554 0.05922 0.20927 0.25381 1.17445 0.81418 0.75790 0.51600 0.93820 0.89315 0.75480 0.11086 -0.01740 0.25254 1.17445 0.81418 0.75790 0.51600 0.93819 0.89315 0.75480 0.11086 -0.01739 0.25254 0.51325 0.24077 0.51325 0.24077 0.51428 0.24339 0.51428 0.24339 0.51478 0.26152 0.51478 0.26152 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 C C C C H H H H H H 0.167129 0.285802 -0.199931 -0.199943 0.515848 -0.384743 -0.384737 -0.417067 -0.417069 -0.194667 -0.194668 0.245988 0.245989 0.242337 0.242337 0.223697 0.223697 0.00000 -2.42866143e-05 -7.34908532e-01 2.16423985e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -1.8680 0.0001 1.8680 -56.6966 -67.6182 -76.4655 -0.0002 0.0002 0.0003 10.2302 -0.6914 -9.5388 -0.0002 0.0002 0.0003 -0.0019 -81.1574 -0.0076 -0.0013 -15.6667 -0.0007 -0.0006 -18.8360 -0.0024 0.0001 -1001.5198 -1078.9009 -89.3876 -0.0020 -0.0007 -0.0036 -0.0132 -0.0030 -0.0173 -335.6427 -240.4612 -218.1618 -0.0029 -0.0002 -0.0002 0 -782.0674334 6.704E-9 2.366E-4 7.6058982,-0.514047,-7.0918512,-0.0001572,0.0001246,0.0001998 C01 [X(C10H6S1)] -0.0000243 -0.7349085 0.0000216 @ -0.000002711 -0.000281932 -0.000001686 -0.000003510 0.000966526 -0.000000095 0.000469903 -0.000003005 0.000001053 -0.000462995 -0.000002615 0.000001951 -0.000000331 -0.000434846 0.000000306 -0.000055361 -0.000531492 0.000001634 0.000054120 -0.000531116 -0.000001540 0.000337731 0.000030718 -0.000000847 -0.000336183 0.000031362 -0.000002808 -0.000137858 0.000388501 -0.000001499 0.000136633 0.000386009 0.000003665 0.000007043 0.000146847 -0.000000185 -0.000006722 0.000147080 -0.000000377 -0.000029615 -0.000067250 0.000000887 0.000029507 -0.000067348 0.000000250 0.000067906 -0.000088903 -0.000000078 -0.000067557 -0.000088535 -0.000000630 152.17199999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:17SC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s1s2;s2;s3;s4;s5;s5;s6s8;s7s9;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138085 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C10H6S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:17SC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s1s2;s2;s3;s4;s5;s5;s6s8;s7s9;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2064.inp" -scrdir="/scratch/" chk=000138085-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 000138085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000966 0.000237 0.001897 0.000740 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.147899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.7790692710 130 300 130 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:17SC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s1s2;s2;s3;s4;s5;s5;s6s8;s7s9;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.428367 0.000000 1.921737 1.412235 0.000000 1.921714 1.412229 2.233517 0.000000 3.831816 1.403449 2.527936 2.527932 0.000000 3.184178 2.417132 1.385229 3.551820 2.955881 0.000000 3.184149 2.417128 3.551823 1.385232 2.955880 4.789116 0.000000 4.597110 2.377474 2.845489 3.744338 1.443281 2.538742 4.375606 0.000000 4.597098 2.377472 3.744342 2.845486 1.443280 4.375607 2.538740 2.651998 0.000000 4.317179 2.697336 2.395899 4.085429 2.467112 1.455985 5.059625 1.409131 3.871405 0.000000 4.317155 2.697334 4.085433 2.395898 2.467114 5.059627 1.455981 3.871408 1.409135 4.902769 0.000000 3.648321 3.442367 2.202726 4.435968 4.047679 1.093384 5.743262 3.507966 5.468954 2.215741 6.119925 0.000000 3.648281 3.442361 4.435968 2.202726 4.047677 5.743259 1.093383 5.468953 3.507965 6.119922 2.215737 6.637875 0.000000 5.681495 3.394588 3.939851 4.700186 2.214773 3.512736 5.140556 1.095729 3.000138 2.168620 4.373012 4.381903 6.222922 0.000000 5.681484 3.394587 4.700190 3.939848 2.214773 5.140558 3.512733 3.000139 1.095728 4.373010 2.168622 6.222924 4.381901 2.941258 0.000000 5.289424 3.793999 3.379872 5.179427 3.452791 2.183245 6.147652 2.157805 4.790097 1.096663 5.917223 2.499507 7.212776 2.468121 5.135694 0.000000 5.289399 3.793996 5.179431 3.379873 3.452790 6.147652 2.183246 4.790096 2.157804 5.917220 1.096662 7.212778 2.499511 5.135690 2.468116 6.896275 0.000000 C10H6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:17SC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s1s2;s2;s3;s4;s5;s5;s6s8;s7s9;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.3236719 1.2494085 0.6427342 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= 3403 NPrTT= 17268 LenC2= 3237 LenP2D= 11638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.54D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -781.895567427089 -781.908171855231 -0.012604428142 -782.052386936453 -0.144215081222 -782.049948599344 0.002438337109 -782.059416710061 -0.009468110717 -782.067375027172 -0.007958317111 -782.067386685708 -0.000011658536 -782.067408009853 -0.000021324144 -782.067433217297 -0.000025207444 -782.067433249337 -0.000000032039 -782.067433332495 -0.000000083159 -782.067433392216 -0.000000059721 -782.067433409008 -0.000000016792 -782.067433409561 -0.000000000553 -782.067433409588 -0.000000000027 -782.067433409594 -0.000000000005 -782.067433410 16 7.789991435131e+02 -3.046590991017e+03 8.807453448237e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386101. 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= 8515 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= 6.76D-15 1.85D-09 XBig12= 4.91D+02 1.49D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.76D-15 1.85D-09 XBig12= 8.80D+01 2.07D+00. 51 vectors produced by pass 2 Test12= 6.76D-15 1.85D-09 XBig12= 1.16D+00 2.63D-01. 51 vectors produced by pass 3 Test12= 6.76D-15 1.85D-09 XBig12= 2.41D-03 1.06D-02. 46 vectors produced by pass 4 Test12= 6.76D-15 1.85D-09 XBig12= 1.36D-06 1.75D-04. 12 vectors produced by pass 5 Test12= 6.76D-15 1.85D-09 XBig12= 5.71D-11 1.44D-06. 1 vectors produced by pass 6 Test12= 6.76D-15 1.85D-09 XBig12= 5.78D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.490 0.001 141.763 0.001 -0.003 45.416 384.539 0.001 322.783 0.001 -0.006 66.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471S 2017-07-11T17:52:27.000+02:00 -88.10916 -9.94629 -9.94628 -9.92831 -9.92730 -9.92729 -9.92390 -9.92389 -9.92032 -9.92031 -9.90981 -7.70781 -5.73120 -5.72754 -5.71633 -0.83159 -0.75736 -0.75241 -0.68836 -0.66045 -0.63564 -0.57328 -0.56451 -0.51504 -0.47410 -0.45658 -0.45649 -0.40588 -0.38309 -0.37410 -0.37390 -0.37132 -0.35779 -0.33132 -0.30921 -0.30249 -0.29076 -0.27293 -0.23463 -0.21027 -0.19803 -0.08313 -0.05669 -0.05309 -0.01074 -0.01011 0.03151 0.10559 0.10742 0.11578 0.12596 0.13517 0.13697 0.14003 0.18612 0.19529 0.20952 0.21693 0.23017 0.24345 0.24889 0.25964 0.29012 0.29807 0.31114 0.32181 0.32690 0.32873 0.34422 0.35084 0.35228 0.36753 0.38767 0.39257 0.39827 0.39988 0.41030 0.41226 0.42131 0.43477 0.44670 0.44672 0.47228 0.47361 0.49292 0.54286 0.56457 0.57654 0.59582 0.60053 0.61787 0.62666 0.65953 0.67074 0.71036 0.71539 0.73632 0.74338 0.81399 0.87758 0.88035 0.93223 0.96644 0.97025 0.98514 1.00180 1.08726 1.10069 1.12575 1.15213 1.15942 1.23679 1.24181 1.41305 1.41696 5.10650 5.12780 5.20073 7.45940 22.23677 22.46458 22.53620 22.53738 22.58419 22.64248 22.65517 22.69531 22.73746 22.80065 191.71769 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 C C C C H H H H H H 0.167129 0.285801 -0.199930 -0.199942 0.515848 -0.384744 -0.384737 -0.417067 -0.417069 -0.194667 -0.194668 0.245989 0.245989 0.242337 0.242337 0.223697 0.223697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.167129 0.285801 -0.199930 -0.199942 0.515848 -0.138755 -0.138748 -0.174730 -0.174732 0.029029 0.029029 0.00000 3.33338850e-05 -7.34908497e-01 -2.15617396e-05 1.65489838e+02 5.54072792e-04 1.41762607e+02 5.68318388e-04 -2.68003866e-03 4.54162450e+01 -8.7605 -0.0018 -0.0007 0.0015 8.6260 11.4725 136.2285 204.7807 235.8084 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 136.2251 204.7799 235.8082 304.7456 356.0369 442.6028 447.8987 512.0405 514.0666 551.7115 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