Gaussian 09 GINC-KIMIK2124 CBGUSER 000022582 EM64L-G09RevD.01 30-Apr-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 210.14359999999988 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7;s9s11;s10s11;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20152.inp" -scrdir="/scratch/" chk=000022582.chk nprocshared=8 mem=31GB #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 000022582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 4 8 14 7 7 11 9 10 12 15 13 16 12 13 17 18 19 20 21 1.6395 1.4552 1.4565 1.7461 1.4194 1.2549 1.255 1.4198 1.395 1.395 1.3948 1.0864 1.3949 1.0863 1.3947 1.3949 1.087 1.087 1.0935 1.0935 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 2 2 2 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 14 6 11 11 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 19 20 21 20 21 21 108.5317 107.3474 104.7996 120.7106 106.6739 107.7037 119.5133 122.0122 118.9942 118.9936 120.0111 119.9971 119.9918 120.0079 121.2539 118.7366 119.9961 121.3133 118.6887 120.0021 119.9908 120.0071 119.9973 117.9814 122.0213 119.9997 117.9776 122.0225 110.165 110.159 108.5917 110.0127 108.9361 108.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 2 2 3 3 4 4 1 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 7 7 13 13 7 7 12 12 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 8 8 8 8 8 8 14 14 14 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 9 10 9 10 9 10 19 20 21 12 13 12 13 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 66.3212 -65.6694 179.9971 89.9987 -90.0381 -155.0215 24.9417 -24.0845 155.8787 61.2125 -60.3336 -179.5608 -0.0048 -179.9844 179.9776 -0.002 179.9792 -0.4833 0.016 179.5535 -179.974 0.5339 -0.0109 -179.5029 -0.0151 179.9022 -179.5642 0.3531 0.0047 -179.8881 179.5101 -0.3828 -179.9707 0.1155 0.0089 -179.9049 179.9758 -0.1358 -0.0038 179.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4690 LenP2D= 15737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.56D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01083 0.01430 0.01434 0.01767 0.01950 0.02095 0.02151 0.02154 0.02156 0.02157 0.02157 0.02160 0.02364 0.09635 0.09964 0.10825 0.10925 0.12050 0.13399 0.15606 0.15891 0.15997 0.15998 0.16000 0.16000 0.16178 0.16827 0.19617 0.20088 0.22000 0.23077 0.24523 0.24995 0.25000 0.25000 0.25508 0.27833 0.29684 0.34412 0.34494 0.34653 0.35156 0.35157 0.35238 0.35254 0.41140 0.42343 0.42441 0.42456 0.46374 0.46463 0.46487 0.48084 0.70078 0.81123 0.81439 0.93374 RFO step: Lambda=-1.47283538D-05. 1 2 3 0.00215702 0.00000326 0.00000000 0.00000405 0.00000325 0.00000325 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 3.51066 3.06368 3.06383 3.55974 2.79958 2.43374 2.43374 2.81880 2.65225 2.65225 2.66548 2.06698 2.66548 2.06696 2.66712 2.66715 2.06454 2.06452 2.08670 2.08676 2.08221 1.90566 1.90573 1.66470 2.10625 1.91507 1.91503 1.96355 2.17399 2.05461 2.05458 2.05448 2.05460 2.17392 2.05321 2.10736 2.12246 2.05325 2.10749 2.12229 2.06811 2.06806 2.14700 2.06950 2.12382 2.08986 2.06946 2.12382 2.08990 1.93908 1.93918 1.80646 1.93639 1.91946 1.91928 1.16946 -1.16716 -3.14043 1.58281 -1.57838 -2.73498 0.38702 -0.38265 2.73935 1.08505 -1.07978 -3.13888 -0.00372 -3.13895 3.13899 0.00377 3.12078 -0.00171 0.00025 -3.12225 -3.12080 0.00176 -0.00027 3.12230 0.00388 -3.13977 3.12620 -0.01745 -0.00385 3.13970 -3.12624 0.01731 3.13991 0.00033 -0.00836 3.13525 -3.13992 -0.00025 0.00834 -3.13517 0.00158 -0.00106 -0.00109 -0.00070 -0.00022 0.00099 0.00099 0.00046 0.00044 0.00044 -0.00013 0.00017 -0.00013 0.00017 0.00034 0.00033 0.00011 0.00011 0.00023 0.00023 0.00038 -0.00002 -0.00001 -0.00022 0.00015 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00017 0.00015 -0.00032 0.00019 -0.00018 -0.00001 0.00019 -0.00019 0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00014 -0.00013 0.00000 0.00014 -0.00014 0.00011 0.00011 0.00000 -0.00016 -0.00003 -0.00003 0.00008 -0.00009 0.00000 0.00002 -0.00002 -0.00010 -0.00013 0.00012 0.00008 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00051 -0.00108 -0.00108 -0.00115 -0.00035 0.00044 0.00044 0.00025 0.00068 0.00068 0.00025 0.00036 0.00025 0.00035 0.00056 0.00056 0.00021 0.00021 0.00059 0.00059 0.00046 -0.00023 -0.00022 -0.00071 0.00079 0.00002 0.00001 -0.00016 0.00040 -0.00018 -0.00017 0.00039 0.00038 -0.00080 0.00045 -0.00039 -0.00008 0.00043 -0.00040 -0.00005 0.00022 0.00022 -0.00044 0.00017 0.00017 -0.00034 0.00019 0.00016 -0.00035 0.00119 0.00124 -0.00172 -0.00033 -0.00022 -0.00025 0.00030 -0.00038 -0.00004 0.00093 -0.00111 0.00037 -0.00166 0.00147 -0.00056 0.00055 -0.00078 -0.00011 0.00209 0.00217 -0.00218 -0.00210 -0.00281 -0.00150 -0.00063 0.00067 0.00279 0.00136 0.00061 -0.00082 0.00055 0.00013 -0.00077 -0.00119 -0.00051 -0.00015 0.00094 0.00130 -0.00043 -0.00002 -0.00051 -0.00010 0.00041 0.00005 0.00049 0.00014 0.00807 -0.00031 -0.00039 -0.00357 -0.00130 0.00055 0.00055 0.00027 0.00047 0.00048 -0.00046 0.00016 -0.00047 0.00016 0.00022 0.00020 0.00014 0.00014 0.00031 0.00030 0.00089 -0.00073 -0.00089 0.00048 0.00144 -0.00034 -0.00021 -0.00222 -0.00015 0.00007 0.00008 0.00055 0.00049 -0.00105 0.00062 -0.00045 -0.00014 0.00061 -0.00049 -0.00009 0.00014 0.00013 -0.00027 0.00004 0.00019 -0.00022 0.00005 0.00018 -0.00024 0.00034 0.00029 0.00127 -0.00082 -0.00049 -0.00047 -0.00011 -0.00071 -0.00046 -0.00030 -0.00065 -0.00097 -0.00132 0.00053 0.00017 -0.00106 -0.00046 -0.00076 -0.00112 -0.00097 0.00096 0.00111 0.00088 -0.00095 0.00124 -0.00059 -0.00089 0.00088 -0.00125 0.00053 -0.00093 -0.00099 0.00091 0.00084 0.00095 0.00108 -0.00084 -0.00071 0.00090 0.00097 0.00075 0.00082 -0.00091 -0.00104 -0.00076 -0.00089 0.00757 -0.00139 -0.00148 -0.00472 -0.00165 0.00099 0.00099 0.00052 0.00115 0.00116 -0.00022 0.00053 -0.00022 0.00052 0.00078 0.00076 0.00035 0.00035 0.00090 0.00089 0.00135 -0.00096 -0.00112 -0.00023 0.00223 -0.00032 -0.00020 -0.00238 0.00023 -0.00012 -0.00011 0.00094 0.00087 -0.00186 0.00108 -0.00084 -0.00022 0.00104 -0.00089 -0.00015 0.00036 0.00035 -0.00071 0.00021 0.00036 -0.00056 0.00024 0.00034 -0.00058 0.00153 0.00153 -0.00045 -0.00115 -0.00071 -0.00072 0.00019 -0.00109 -0.00050 0.00063 -0.00176 -0.00060 -0.00299 0.00200 -0.00039 -0.00051 -0.00124 -0.00087 0.00097 0.00120 -0.00122 -0.00100 -0.00193 -0.00245 0.00060 0.00008 0.00189 0.00224 -0.00063 -0.00029 -0.00038 -0.00086 0.00014 -0.00034 0.00044 0.00093 0.00010 0.00059 0.00047 0.00094 0.00024 0.00071 -0.00050 -0.00098 -0.00028 -0.00075 3.51823 3.06229 3.06235 3.55502 2.79793 2.43473 2.43473 2.81932 2.65340 2.65340 2.66527 2.06750 2.66526 2.06748 2.66789 2.66791 2.06488 2.06487 2.08760 2.08765 2.08356 1.90470 1.90461 1.66446 2.10848 1.91475 1.91483 1.96118 2.17423 2.05449 2.05447 2.05542 2.05547 2.17207 2.05429 2.10651 2.12223 2.05429 2.10660 2.12215 2.06846 2.06841 2.14629 2.06971 2.12418 2.08930 2.06970 2.12416 2.08932 1.94061 1.94071 1.80601 1.93524 1.91875 1.91855 1.16966 -1.16825 -3.14092 1.58344 -1.58013 -2.73558 0.38403 -0.38065 2.73896 1.08454 -1.08102 -3.13974 -0.00275 -3.13775 3.13777 0.00277 3.11886 -0.00416 0.00085 -3.12216 -3.11890 0.00400 -0.00090 3.12201 0.00350 -3.14063 3.12634 -0.01779 -0.00341 3.14063 -3.12614 0.01790 3.14038 0.00127 -0.00811 3.13596 -3.14043 -0.00123 0.00807 -3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001576 0.000309 0.008035 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391001e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 4 8 14 7 7 11 9 10 12 15 13 16 12 13 17 18 19 20 21 1.8578 1.6212 1.6213 1.8837 1.4815 1.2879 1.2879 1.4916 1.4035 1.4035 1.4105 1.0938 1.4105 1.0938 1.4114 1.4114 1.0925 1.0925 1.1042 1.1043 1.1019 -DE/DX = 0.0016|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 2 2 2 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 14 6 11 11 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 19 20 21 20 21 21 109.1863 109.1903 95.3802 120.6794 109.7255 109.723 112.5034 124.5605 117.7206 117.7188 117.713 117.7199 124.5566 117.6404 120.7426 121.6077 117.6423 120.75 121.5984 118.4938 118.4911 123.0141 118.5736 121.6861 119.7402 118.5714 121.6861 119.7425 111.1013 111.1069 103.5025 110.9469 109.9768 109.9665 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 4 8 2 2 3 3 4 4 1 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 7 7 13 13 7 7 12 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 2 2 8 8 8 8 8 8 14 14 14 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 14 14 14 9 10 9 10 9 10 19 20 21 12 13 12 13 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 67.0054 -66.8736 -179.9333 90.6883 -90.4342 -156.7026 22.1748 -21.9245 156.953 62.1689 -61.8671 -179.8443 -0.2132 -179.8485 179.851 0.2158 178.8078 -0.0981 0.0144 -178.8915 -178.8086 0.101 -0.0153 178.8943 0.2222 -179.8955 179.1181 -0.9996 -0.2204 179.8915 -179.1203 0.9917 179.9035 0.0188 -0.4788 179.6365 -179.9044 -0.0141 0.4779 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.14359999999988 AuxInfo=1/0/N:14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7;s9s11;s10s11;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639507 0.000000 1.455238 2.514420 0.000000 1.456455 2.496637 2.530579 0.000000 6.655197 7.244674 7.393329 7.031694 0.000000 6.655021 7.244710 7.007807 7.416377 2.195316 0.000000 5.955675 6.569144 6.523647 6.547129 1.254918 1.254958 0.000000 1.746125 2.683184 2.573875 2.591704 4.941364 4.941232 4.209550 0.000000 2.726104 3.488051 3.826633 2.942348 4.121739 4.721398 3.713845 1.395001 0.000000 2.725920 3.488249 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3.773145 3.015123 9.053452 9.279534 8.514159 4.534754 5.053366 5.482231 7.077374 6.382261 6.726399 1.104234 4.697436 5.475000 7.039715 7.579358 0.000000 3.008080 2.142987 3.014057 3.767279 9.281479 9.055012 8.515800 4.534509 5.482702 5.053338 7.078601 6.727523 6.383024 1.104264 5.475140 4.696828 7.580764 7.040543 1.819502 0.000000 3.711163 2.042335 4.324969 4.326100 9.004414 9.002095 8.378040 4.800968 5.437618 5.433586 7.033991 6.570501 6.567168 1.101858 5.339046 5.331937 7.284116 7.278868 1.806870 1.806780 0.000000 1.5738146 0.2700624 0.2592097 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= 156 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4657 LenP2D= 15457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.58D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1097.98296556970 -1098.06442572033 -0.081460150631 -1091.11836408257 6.946061637761 -1098.19830864570 -7.079944563136 -1098.48531452399 -0.287005878291 -1098.24911200840 0.236202515595 -1098.57538056422 -0.326268555819 -1098.61441806916 -0.039037504946 -1098.61934656940 -0.004928500236 -1098.61955972215 -0.000213152751 -1098.61962970170 -0.000069979554 -1098.61963620328 -0.000006501577 -1098.61963975297 -0.000003549685 -1098.61964325031 -0.000003497347 -1098.61964653650 -0.000003286188 -1098.61964714361 -0.000000607106 -1098.61962820249 0.000018941112 -1098.61962851416 -0.000000311665 -1098.61962844651 0.000000067653 -1098.61962853256 -0.000000086052 -1098.61962853398 -0.000000001423 -1098.61962853411 -0.000000000126 -1098.61962853434 -0.000000000235 -1098.61962853435 -0.000000000005 -1098.61962853434 0.000000000006 -1098.61962853 25 1.096632272723e+03 -4.637797933528e+03 1.416633002917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02417019e+00 -3.12707900e-03 9.07739283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.057124678 0.002203313 0.046636859 -0.018491668 -0.001087935 0.082134655 0.045977148 -0.148252686 -0.072738295 0.046587295 0.146006711 -0.072369509 -0.016392888 0.047446087 0.001447552 -0.016403883 -0.047385661 0.001806179 -0.009761380 -0.000011578 0.001122925 -0.044731782 0.001078797 0.017703116 0.003897386 0.009325173 0.001826700 0.003715566 -0.009516009 0.001906590 0.029796399 -0.000122544 -0.002887982 0.000049169 0.015882888 -0.001644846 0.000127192 -0.015667121 -0.001436990 0.029319453 0.000077312 -0.001592554 0.005267555 0.003235219 -0.001402235 0.005285571 -0.003113178 -0.001468592 -0.006698780 0.000643595 0.000682512 -0.006685267 -0.000639175 0.000682225 0.005496008 0.006120555 -0.002799667 0.005664720 -0.006165014 -0.002743326 -0.004893135 -0.000058751 0.005134682 0.148252686 0.035844112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.69919963790 -1098.69942472828 -0.000225090384 -1098.69929896208 0.000125766200 -1098.69943516589 -0.000136203807 -1098.69944199254 -0.000006826652 -1098.69941599632 0.000025996221 -1098.69941575517 0.000000241147 -1098.69941601846 -0.000000263283 -1098.69941577189 0.000000246567 -1098.69941636479 -0.000000592897 -1098.69941640637 -0.000000041583 -1098.69941641000 -0.000000003629 -1098.69941641004 -0.000000000037 -1098.69941641007 -0.000000000030 -1098.69941641007 -0.000000000006 -1098.69941641 15 1.094624399066e+03 -4.552569438062e+03 1.375815088302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.332556 -18.825443 -18.825434 -18.823664 -18.801160 -18.801157 -14.236158 -10.010109 -10.002727 -9.975313 -9.975285 -9.973053 -9.973032 -9.964444 -7.923448 -5.943065 -5.941917 -5.940666 -1.136378 -1.017350 -0.981450 -0.936826 -0.915125 -0.856898 -0.784458 -0.745813 -0.708880 -0.656431 -0.618402 -0.613978 -0.568695 -0.530282 -0.502113 -0.494113 -0.488003 -0.477868 -0.455016 -0.454883 -0.441507 -0.431575 -0.421303 -0.412103 -0.401573 -0.387352 -0.370428 -0.357564 -0.300743 -0.296213 -0.288607 -0.285448 -0.281134 -0.280344 -0.277669 -0.274491 -0.262682 -0.256335 -0.166279 -0.136056 -0.099248 -0.099037 -0.056102 -0.026160 -0.005965 0.031073 0.044179 0.048330 0.081002 0.106416 0.112502 0.112612 0.129022 0.130617 0.154452 0.160259 0.169148 0.184747 0.189022 0.212623 0.226600 0.226616 0.230488 0.269028 0.283226 0.284680 0.285874 0.291103 0.299036 0.312048 0.323344 0.341151 0.351529 0.356677 0.361068 0.373275 0.392578 0.394861 0.440026 0.443620 0.459782 0.496231 0.509948 0.517415 0.538439 0.541261 0.561366 0.571826 0.588049 0.600383 0.610889 0.637621 0.654007 0.656783 0.667486 0.699219 0.713230 0.731759 0.737881 0.759902 0.795608 0.811054 0.818006 0.821451 0.839518 0.855019 0.864918 0.889773 0.933318 0.942340 0.990470 1.000568 1.005936 1.034301 1.049780 1.072849 1.154263 1.199812 1.292396 1.339700 1.375337 1.399200 1.416290 1.524443 1.609906 1.721170 5.014269 5.068529 5.106020 7.298027 22.210901 22.467474 22.475950 22.513993 22.567495 22.647810 22.714205 31.316243 41.379143 41.392975 41.424324 41.447733 41.530503 191.533604 121.098241 29.115769 29.117514 29.118743 29.118460 29.118525 22.046687 15.954874 15.953184 15.953213 15.955762 15.953240 15.955468 15.958850 18.407379 17.470040 17.475625 17.476677 2.503160 2.570784 2.819935 2.707549 2.868108 1.582599 1.893921 1.651072 2.256792 2.033738 1.531722 2.299130 1.707438 2.030066 2.136597 1.711159 1.733902 2.253424 2.355257 1.327155 1.259246 2.051304 1.556316 1.601516 1.457466 1.243068 1.419525 2.116418 1.404813 1.818580 1.898161 2.233064 2.111900 2.385304 2.216854 2.316827 2.593008 2.407073 2.406949 3.399449 1.442628 2.434899 2.696412 2.870281 2.983371 2.804486 1.884500 1.963236 1.872962 1.343909 1.660073 1.285058 2.043621 2.072531 1.179051 1.241341 1.280716 1.624406 2.415910 2.181978 1.355646 1.249548 1.373430 1.765524 1.846359 1.763417 1.328050 1.861012 1.285674 1.770114 1.635905 1.575502 2.338396 2.761395 1.760392 1.852273 1.907148 1.912020 2.316115 1.657671 2.477848 2.060424 2.850900 2.620149 2.334583 2.285557 3.394549 2.669630 2.386187 2.527950 2.079006 2.559814 2.637454 2.515664 2.579354 2.450329 2.343099 2.659499 2.572976 2.755794 2.468929 2.888251 2.552379 2.593947 2.490104 2.595712 2.742935 2.803602 3.144467 2.838082 3.001057 3.069062 3.006755 3.074408 2.538846 2.735942 2.556817 2.661989 2.772824 3.990771 4.822693 3.372739 4.506400 4.845971 5.005844 5.362861 13.836298 13.878047 13.826176 29.729199 57.407734 57.401920 57.398363 57.407019 57.396015 57.396643 57.384355 80.066947 105.855232 105.855514 105.851615 105.849958 105.838589 495.329411 1.094624399066D+03 PT937.200S 2017-04-30T12:18:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N C C C C C C C H H H H H H H 1.134500 -0.431457 -0.527056 -0.528922 -0.187025 -0.187032 0.033640 -0.141904 -0.179240 -0.173827 0.409839 -0.337437 -0.337718 -0.484310 0.291002 0.291218 0.301706 0.301728 0.249648 0.248233 0.254417 0.00000 -18.80116 -14.23616 -10.01011 -10.00273 -9.97531 -9.97528 -9.97305 -9.97303 -9.96444 -7.92345 -5.94307 -5.94192 -5.94067 -1.13638 -1.01735 -0.98145 -0.93683 -0.91513 -0.85690 -0.78446 -0.74581 -0.70888 -0.65643 -0.61840 -0.61398 -0.56869 -0.53028 -0.50211 -0.49411 -0.48800 -0.47787 -0.45502 -0.45488 -0.44151 -0.43157 -0.42130 -0.41210 -0.40157 -0.38735 -0.37043 -0.35756 -0.30074 -0.29621 -0.28861 -0.28545 -0.28113 -0.28034 -0.27767 -0.27449 -0.26268 -0.25633 -0.16628 -0.13606 -0.09925 -0.09904 -0.05610 -0.02616 -0.00597 0.03107 0.04418 0.04833 0.08100 0.10642 0.11250 0.11261 0.12902 0.13062 0.15445 0.16026 0.16915 0.18475 0.18902 0.21262 0.22660 0.22662 0.23049 0.26903 0.28323 0.28468 0.28587 0.29110 0.29904 0.31205 0.32334 0.34115 0.35153 0.35668 0.36107 0.37328 0.39258 0.39486 0.44003 0.44362 0.45978 0.49623 0.50995 0.51741 0.53844 0.54126 0.56137 0.57183 0.58805 0.60038 0.61089 0.63762 0.65401 0.65678 0.66749 0.69922 0.71323 0.73176 0.73788 0.75990 0.79561 0.81105 0.81801 0.82145 0.83952 0.85502 0.86492 0.88977 0.93332 0.94234 0.99047 1.00057 1.00594 1.03430 1.04978 1.07285 1.15426 1.19981 1.29240 1.33970 1.37534 1.39920 1.41629 1.52444 1.60991 1.72117 5.01427 5.06853 5.10602 7.29803 22.21090 22.46747 22.47595 22.51399 22.56749 22.64781 22.71421 31.31624 41.37914 41.39297 41.42432 41.44773 41.53050 191.53360 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 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0.00000 0.00538 -0.00007 -0.00020 0.09326 -0.00047 0.09638 -0.07045 0.00003 0.08805 0.05463 -0.00005 -0.00014 -0.05053 0.00033 0.01730 -0.04441 -0.00025 0.00001 0.00027 -0.03287 -0.06196 0.00154 0.05717 -0.00013 0.21389 -0.00028 0.09375 -0.30554 0.13219 0.00927 -0.97639 -0.41634 0.03052 0.00098 0.12016 1.95006 0.00965 -0.00112 0.37776 0.00125 0.09463 -0.11359 0.03255 -0.40287 -0.00139 0.36854 -0.27557 0.00028 -0.28951 -0.00019 -0.00050 -0.06554 0.00017 0.11212 0.00040 -0.18373 -0.04018 -0.00845 0.00086 -0.58460 0.22975 -0.20682 0.41920 -0.00075 0.00029 -0.61239 -0.86908 0.09343 0.00099 0.03887 -0.00204 0.00115 -0.20862 -0.00220 0.24214 0.00045 -0.00176 0.04621 0.00379 0.44002 -0.00348 -0.60876 -1.08838 0.00142 -0.19912 0.00052 0.53795 0.00377 0.19860 -0.51907 0.61246 0.79227 -0.00212 0.00028 -0.03964 0.00007 2.14682 -0.00083 -0.08759 0.00065 -0.08908 -0.00050 -0.00478 0.04769 -0.02692 -0.37920 0.00033 0.05010 -0.00030 -0.20646 -0.05979 -0.00831 -0.09453 -0.10678 0.00006 0.00302 0.00005 0.00326 -0.00377 0.02336 -0.00006 -0.00605 0.04440 0.00003 -0.01362 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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0.54732 1.79780 1.79645 1.79545 0.20941 0.20767 0.20996 0.70544 0.70866 0.66863 0.52482 0.25553 0.46534 1.13272 0.85903 0.97024 0.94638 1.02880 1.34411 0.92795 0.30918 0.52547 0.35086 1.13289 0.85885 0.98487 1.01357 1.20942 0.90635 1.13675 0.48515 0.32870 0.44136 1.13289 0.85885 0.98487 1.01355 1.20914 0.90759 1.13577 0.48508 0.32937 0.44089 1.13277 0.85880 0.99325 0.93099 1.27033 0.97635 1.03634 0.39239 0.23482 0.36469 1.13277 0.85880 0.99325 0.93099 1.27011 0.97699 1.03592 0.39227 0.23517 0.36446 1.15966 0.83047 0.89564 0.64310 1.00329 0.94337 0.96263 0.18172 0.04329 0.30813 1.17448 0.81387 0.75569 0.59010 0.78177 0.95534 0.82518 -0.04549 -0.02984 0.23550 1.17438 0.81406 0.75651 0.55535 0.91934 0.94672 0.74819 -0.01410 0.09841 0.19917 1.17438 0.81406 0.75652 0.55517 0.91928 0.94688 0.74809 -0.01421 0.09856 0.19885 1.17443 0.81400 0.77353 0.35818 0.77504 0.95935 0.82787 -0.06226 -0.23381 0.21640 1.17439 0.81405 0.75840 0.56034 0.92211 0.94747 0.74157 0.08253 0.11864 0.20588 1.17439 0.81405 0.75840 0.56033 0.92215 0.94736 0.74163 0.08254 0.11849 0.20604 1.17437 0.81441 0.75157 0.67075 0.69001 0.98133 0.96000 0.04222 0.19927 0.19697 0.50458 0.20111 0.50460 0.20117 0.50396 0.19492 0.50396 0.19492 0.50970 0.24356 0.50968 0.24365 0.50702 0.24011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N C C C C C C C H H H H H H H 0.992927 -0.394746 -0.497894 -0.498011 -0.190722 -0.190725 0.028710 -0.056594 -0.198018 -0.197575 0.397273 -0.325381 -0.325396 -0.480915 0.294313 0.294226 0.301120 0.301123 0.246734 0.246671 0.252878 0.00000 7.99911658e-01 1.46744785e-03 8.11590504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0332 0.0037 2.0629 2.8964 -104.5733 -87.0708 -91.6486 0.0408 14.8081 -0.0305 -10.1424 7.3601 2.7822 0.0408 14.8081 -0.0305 75.5023 0.0639 22.5493 -39.4429 -0.0068 49.8750 -33.7292 0.0145 9.6532 -0.0207 -4368.1744 -522.9534 -368.3411 1.6395 339.5929 1.3924 0.1036 87.1237 0.5535 -882.9738 -738.9121 -175.2632 0.3979 44.3116 0.2556 0 -1098.6994164 8.354E-9 5.729E-4 -7.5406058,5.4720786,2.0685271,0.0303693,11.0094851,-0.0226537 C01 [X(C7H7N1O5S1)] 0.7999117 0.0014674 0.8115905 @ -0.000334217 0.000032666 -0.002692669 0.000512091 -0.000007503 0.001624238 -0.000330993 0.000855882 0.000546482 -0.000353372 -0.000885871 0.000551116 -0.000456012 0.000877315 0.000057401 -0.000458363 -0.000876893 0.000064087 0.000455487 -0.000000440 -0.000065173 0.001704200 0.000009929 0.000051720 -0.000789571 0.000003781 -0.000014248 -0.000796043 -0.000022369 -0.000013277 0.000011409 -0.000007920 0.000014825 0.000521045 0.000370604 -0.000072001 0.000520925 -0.000351281 -0.000074827 -0.000650764 -0.000000353 -0.000245382 0.000160421 0.000102001 0.000003312 0.000165805 -0.000096894 -0.000004960 -0.000162383 0.000020371 0.000062062 -0.000163868 -0.000020991 0.000066945 0.000200074 0.000129114 -0.000121196 0.000197483 -0.000132317 -0.000112136 0.000046648 0.000001170 0.000373682 210.14359999999988 AuxInfo=1/0/N:14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7;s9s11;s10s11;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000022582 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.14359999999988 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7;s9s11;s10s11;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2369.inp" -scrdir="/scratch/" chk=000022582-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 000022582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 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| 0.002697 0.000576 0.018437 0.005169 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.559460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.4305437848 162 376 162 56 56 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.14359999999988 AuxInfo=1/0/N:14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7;s9s11;s10s11;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.857762 0.000000 1.621232 2.838894 0.000000 1.621307 2.839022 2.817683 0.000000 6.807083 7.241016 7.708669 7.279991 0.000000 6.807061 7.239688 7.280436 7.709014 2.280151 0.000000 6.111872 6.572487 6.825584 6.825542 1.287880 1.287881 0.000000 1.883732 2.766946 2.870253 2.870268 4.960200 4.960150 4.228323 0.000000 2.824408 3.516735 4.106659 3.140571 4.175795 4.806521 3.785168 1.403510 0.000000 2.824508 3.513924 3.141741 4.107545 4.806527 4.175708 3.785138 1.403509 2.484823 0.000000 4.620257 5.155220 5.383109 5.383068 2.381351 2.381330 1.491643 2.736680 2.426076 2.426063 0.000000 4.137245 4.700462 5.245139 4.530014 2.765855 3.647800 2.495131 2.407530 1.410512 2.855511 1.411376 0.000000 4.137325 4.698366 4.530854 5.245830 3.647806 2.765770 2.495111 2.407552 2.855550 1.410511 1.411395 2.480865 0.000000 2.784386 1.481473 3.365670 3.364476 8.706539 8.705604 8.053956 4.158306 4.884687 4.883026 6.633229 6.132136 6.130816 0.000000 2.930411 3.579604 4.411754 2.685014 4.857985 5.789327 4.682987 2.176170 1.093796 3.464581 3.432540 2.191601 3.948790 4.763546 0.000000 2.930712 3.574860 2.687487 4.413370 5.789256 4.857769 4.682868 2.176242 3.464628 1.093789 3.432471 3.948747 2.191497 4.760667 4.349243 0.000000 5.015427 5.512337 6.227249 5.153033 2.418776 3.967725 2.689463 3.415797 2.191341 3.947450 2.171487 1.092505 3.457875 6.894374 2.557680 5.040888 0.000000 5.015516 5.509211 5.154277 6.228241 3.967731 2.418705 2.689463 3.415805 3.947483 2.191332 2.171524 3.457883 1.092498 6.892319 5.040925 2.557517 4.338554 0.000000 3.010718 2.142895 3.773145 3.015122 9.053452 9.279534 8.514159 4.534754 5.053365 5.482232 7.077374 6.382261 6.726399 1.104235 4.697436 5.475000 7.039715 7.579358 0.000000 3.008080 2.142987 3.014058 3.767279 9.281480 9.055013 8.515801 4.534509 5.482702 5.053338 7.078602 6.727523 6.383025 1.104264 5.475141 4.696828 7.580764 7.040544 1.819502 0.000000 3.711163 2.042335 4.324970 4.326100 9.004415 9.002096 8.378041 4.800968 5.437618 5.433587 7.033991 6.570501 6.567168 1.101858 5.339046 5.331938 7.284116 7.278868 1.806870 1.806780 0.000000 C7H7NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.14359999999988 AuxInfo=1/0/N:14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7;s9s11;s10s11;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5738147 0.2700624 0.2592097 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= 5253 NPrTT= 26879 LenC2= 4657 LenP2D= 15457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.58D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1098.00246355504 -1098.03414858216 -0.031685027124 -1083.69927386871 14.334874713450 -1097.81913976252 -14.119865893802 -1097.57103000941 0.248109753104 -1098.68779917625 -1.116769166837 -1098.68223935254 0.005559823708 -1098.63519712392 0.047042228618 -1098.69447162919 -0.059274505271 -1098.69933401787 -0.004862388674 -1098.69936940898 -0.000035391110 -1098.69939846366 -0.000029054681 -1098.69939922355 -0.000000759889 -1098.69939880234 0.000000421206 -1098.69939677173 0.000002030607 -1098.69939914648 -0.000002374748 -1098.69939901579 0.000000130687 -1098.69939910576 -0.000000089970 -1098.69939927680 -0.000000171033 -1098.69939927928 -0.000000002480 -1098.69939927937 -0.000000000092 -1098.69939927950 -0.000000000126 -1098.69939927955 -0.000000000051 -1098.69939928 23 1.094624440387e+03 -4.552569608704e+03 1.375815225253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 4.68D+02 1.31D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 6.62D+02 5.32D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 1.55D+00 2.11D-01. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 1.82D-03 6.14D-03. 57 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 3.17D-07 9.51D-05. 15 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 4.49D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 1.43D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.268 -0.007 125.784 -0.643 0.047 77.204 314.968 0.029 392.335 -22.488 0.267 172.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.300S 2017-04-30T12:22:44.000+02:00 -88.33255 -18.82544 -18.82543 -18.82366 -18.80116 -18.80115 -14.23616 -10.01011 -10.00272 -9.97531 -9.97528 -9.97305 -9.97303 -9.96445 -7.92345 -5.94306 -5.94191 -5.94066 -1.13638 -1.01735 -0.98145 -0.93683 -0.91512 -0.85690 -0.78446 -0.74581 -0.70888 -0.65643 -0.61840 -0.61398 -0.56869 -0.53028 -0.50211 -0.49411 -0.48800 -0.47787 -0.45501 -0.45488 -0.44151 -0.43157 -0.42130 -0.41210 -0.40157 -0.38735 -0.37043 -0.35756 -0.30074 -0.29621 -0.28860 -0.28545 -0.28113 -0.28034 -0.27767 -0.27449 -0.26268 -0.25633 -0.16628 -0.13605 -0.09925 -0.09903 -0.05610 -0.02616 -0.00596 0.03107 0.04418 0.04833 0.08100 0.10641 0.11250 0.11261 0.12903 0.13062 0.15444 0.16026 0.16915 0.18475 0.18902 0.21263 0.22661 0.22662 0.23048 0.26903 0.28323 0.28469 0.28588 0.29111 0.29905 0.31205 0.32335 0.34116 0.35153 0.35668 0.36107 0.37329 0.39258 0.39487 0.44003 0.44363 0.45979 0.49622 0.50996 0.51741 0.53845 0.54126 0.56137 0.57183 0.58805 0.60039 0.61090 0.63762 0.65401 0.65678 0.66749 0.69922 0.71323 0.73176 0.73787 0.75991 0.79561 0.81105 0.81800 0.82146 0.83952 0.85503 0.86492 0.88977 0.93332 0.94234 0.99048 1.00057 1.00595 1.03432 1.04978 1.07284 1.15427 1.19983 1.29241 1.33971 1.37534 1.39921 1.41630 1.52445 1.60990 1.72117 5.01427 5.06853 5.10603 7.29803 22.21090 22.46747 22.47595 22.51399 22.56750 22.64781 22.71421 31.31624 41.37914 41.39298 41.42432 41.44773 41.53050 191.53361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N C C C C C C C H H H H H H H 0.992964 -0.394759 -0.497909 -0.498031 -0.190722 -0.190725 0.028696 -0.056510 -0.198048 -0.197614 0.397294 -0.325378 -0.325402 -0.480968 0.294320 0.294236 0.301117 0.301121 0.246747 0.246684 0.252890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O O N C C C C C C C 0.992964 -0.394759 -0.497909 -0.498031 -0.190722 -0.190725 0.028696 -0.056510 0.096272 0.096621 0.397294 -0.024260 -0.024281 0.265352 0.00000 7.79035219e-01 -2.25003972e-03 8.31707826e-01 1.88267826e+02 -6.89641129e-03 1.25784141e+02 -6.43480457e-01 4.74914413e-02 7.72042739e+01 -11.8230 -5.5323 -4.7942 -0.0021 -0.0021 -0.0010 19.4665 41.7443 49.4688 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 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8.4543 1.0280 1.1065 1.1031 1.0909 1.0912 1.0953 1.0966 0.0009 0.0053 0.0087 0.0135 0.0094 0.0283 0.0531 0.2313 0.1526 0.2680 0.3176 0.3379 0.7474 0.6783 0.8105 0.2862 0.6419 1.0746 1.1023 1.6123 1.5636 1.2707 2.3629 1.3576 3.4607 6.2503 0.5306 0.6946 4.4640 9.7722 1.3778 1.1678 0.8154 1.4579 2.9777 0.9241 0.9738 0.9109 0.9826 8.3766 1.2054 5.9161 7.8520 1.3086 8.2526 1.2892 2.6831 1.3473 9.1778 12.9207 5.3941 6.2411 6.3099 6.4546 6.4573 6.5755 6.5919 2.3716 2.0432 1.0671 0.0403 1.9591 6.0532 9.6671 9.5583 5.4246 3.7478 4.9411 1.4662 9.5310 3.7578 29.4636 0.0015 6.2273 41.2677 0.7725 146.4883 0.0865 26.6155 37.3596 6.2459 36.4003 85.6349 0.4166 45.4571 85.9766 83.8616 5.9957 2.2850 0.0114 28.9062 3.4098 9.4088 13.6831 0.0580 7.8210 228.7659 0.0646 32.6283 82.1942 0.7795 53.9139 13.6579 8.6313 25.2005 13.9930 0.3109 35.9001 20.3831 9.6249 1.1734 8.0719 4.7932 1.2816 16 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.06 0.00 0.00 -0.02 0.00 0.03 0.09 -0.04 -0.03 0.09 0.04 -0.04 -0.03 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