Gaussian 09 GINC-KIMIK2019 CBGUSER 000081554 EM64L-G09RevD.01 13-Jun-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 180.13749999999993 0 1 AuxInfo=1/0/N:10,12,8,9,7,11,6,3,2,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s7;s7;s3s9;s8s11;s8;s9;s10;s10;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6526.inp" -scrdir="/scratch/" chk=000081554.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 3 6 6 7 7 8 8 9 9 10 10 10 11 12 2 4 5 6 19 11 20 7 8 9 10 12 13 11 14 15 16 17 12 18 1.6338 1.4545 1.4534 1.7502 0.986 1.3609 0.9726 1.395 1.3949 1.3949 1.4937 1.3949 1.086 1.3949 1.0875 1.0933 1.094 1.0967 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 11 1 1 7 6 6 9 6 6 12 7 7 11 7 7 7 15 15 16 3 3 9 8 8 11 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 19 20 7 8 8 9 10 10 12 13 13 11 14 14 15 16 17 16 17 17 9 12 12 11 18 18 107.0692 108.1949 105.0874 120.8276 107.8377 106.7945 115.4059 108.9536 121.21 118.7916 119.9984 119.9913 121.3327 118.6759 120.0062 121.8911 118.1026 120.0046 120.2434 119.7518 112.2272 110.8397 110.8818 110.4055 105.5496 106.6707 119.9954 120.0008 120.0037 119.9957 119.6868 120.3174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 2 4 4 5 5 20 20 1 1 8 8 1 1 7 7 6 6 10 10 6 6 6 9 9 9 6 6 13 13 7 7 14 14 3 3 9 9 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 2 2 2 6 6 6 6 6 6 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 19 19 19 7 8 7 8 7 8 9 12 9 10 9 10 12 13 12 13 11 14 11 14 15 16 17 15 16 17 11 18 11 18 3 12 3 12 8 18 8 18 -53.1622 175.1396 61.3353 70.0366 -110.0033 -176.0029 3.9572 -44.7457 135.2144 -0.0712 -179.9807 179.9599 -0.0926 0.0003 179.9478 -179.9561 0.172 0.0045 -179.8674 -0.0001 -179.8791 -179.949 0.172 -48.5219 75.435 -166.287 131.4263 -104.6168 13.6612 -0.0095 -179.9879 179.8672 -0.1112 -179.9144 -0.0048 -0.0348 179.8747 179.9192 -0.1025 0.0097 179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 4009 LenP2D= 13814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00213 0.00984 0.01634 0.01751 0.02145 0.02154 0.02158 0.02160 0.02171 0.02172 0.02202 0.02352 0.07200 0.07272 0.08667 0.10418 0.11475 0.15552 0.15937 0.15983 0.16003 0.16018 0.16091 0.16264 0.17119 0.17258 0.20413 0.21969 0.23405 0.23693 0.24983 0.25217 0.26767 0.27299 0.30312 0.33607 0.34374 0.34396 0.34683 0.35150 0.35280 0.35641 0.42370 0.43190 0.46356 0.46545 0.47498 0.49427 0.50319 0.52800 0.54464 0.67435 0.84054 RFO step: Lambda=-1.86040107D-07. 1 2 3 0.00246204 0.00000664 0.00000000 0.00000643 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.53039 3.05642 3.06269 3.53089 1.89249 2.63948 1.87014 2.67687 2.66105 2.67516 2.86302 2.65336 2.06842 2.67944 2.07434 2.08781 2.08631 2.08212 2.67383 2.06469 1.90633 1.87109 1.68462 2.07645 1.90591 1.97697 1.86624 1.94905 2.10674 2.00665 2.16972 2.01625 2.16118 2.10570 2.07503 2.09238 2.11577 2.11916 2.06837 2.09563 1.92747 1.94065 1.93287 1.86170 1.89836 1.90091 2.13801 2.03238 2.11280 2.07335 2.12337 2.08646 1.25940 -1.01242 -3.05189 1.19587 -1.95873 -3.11508 0.01351 -0.75745 2.37114 0.00101 3.14147 3.11592 -0.03607 -0.01140 3.11979 -3.11530 0.02273 0.01276 -3.13239 0.00413 3.13978 -3.12742 0.00822 -1.01630 1.04689 -3.12028 2.11438 -2.10561 0.01040 -0.00631 3.13868 3.13889 0.00069 -3.14139 0.00139 0.00625 -3.13416 -3.14082 -0.00255 -0.00034 3.13793 0.00001 0.00025 -0.00007 0.00009 0.00000 0.00000 -0.00002 -0.00006 -0.00004 0.00002 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00007 -0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 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 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00051 -0.00014 0.00095 -0.00004 0.00011 -0.00004 -0.00027 -0.00011 0.00011 -0.00010 0.00003 -0.00006 -0.00010 -0.00004 -0.00005 -0.00005 0.00003 -0.00004 -0.00001 -0.00043 0.00068 -0.00020 0.00050 -0.00021 -0.00047 0.00035 -0.00018 -0.00019 -0.00013 0.00031 -0.00008 0.00014 -0.00006 -0.00026 0.00022 0.00005 -0.00011 0.00004 0.00008 0.00036 0.00003 -0.00009 0.00036 -0.00037 -0.00029 -0.00011 0.00003 0.00008 0.00007 -0.00004 -0.00003 -0.00196 -0.00279 -0.00239 0.00121 0.00119 0.00060 0.00057 0.00069 0.00066 -0.00017 -0.00019 -0.00026 -0.00005 -0.00023 -0.00002 0.00027 0.00009 0.00024 0.00005 0.00009 0.00007 -0.00012 -0.00014 0.00536 0.00606 0.00565 0.00559 0.00628 0.00588 -0.00009 -0.00006 0.00009 0.00013 0.00002 0.00004 0.00004 0.00005 -0.00002 -0.00006 -0.00004 -0.00007 -0.00010 0.00011 -0.00012 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00012 -0.00011 -0.00026 0.00018 0.00009 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00124 -0.00101 -0.00109 0.00011 0.00015 0.00012 0.00016 0.00001 0.00004 -0.00001 -0.00007 0.00028 0.00010 0.00024 0.00006 -0.00015 -0.00005 -0.00011 -0.00001 -0.00023 -0.00018 -0.00006 -0.00001 0.00062 0.00057 0.00054 0.00043 0.00038 0.00036 -0.00003 0.00007 -0.00013 -0.00002 0.00005 0.00011 0.00000 0.00006 0.00009 -0.00002 0.00003 -0.00007 0.00006 0.00061 -0.00026 0.00099 -0.00002 0.00009 -0.00004 -0.00027 -0.00014 0.00013 -0.00010 0.00006 -0.00006 -0.00009 -0.00004 -0.00009 -0.00005 0.00005 -0.00006 -0.00001 -0.00042 0.00080 -0.00031 0.00025 -0.00003 -0.00038 0.00038 -0.00016 -0.00015 -0.00015 0.00030 -0.00008 0.00016 -0.00008 -0.00024 0.00021 0.00003 -0.00009 0.00003 0.00006 0.00036 0.00001 -0.00009 0.00033 -0.00032 -0.00030 -0.00010 0.00004 0.00006 0.00006 -0.00004 -0.00002 -0.00320 -0.00380 -0.00349 0.00133 0.00134 0.00072 0.00073 0.00069 0.00070 -0.00019 -0.00026 0.00001 0.00005 0.00000 0.00004 0.00012 0.00003 0.00013 0.00004 -0.00014 -0.00011 -0.00018 -0.00015 0.00598 0.00663 0.00620 0.00602 0.00667 0.00624 -0.00012 0.00002 -0.00003 0.00011 0.00007 0.00015 0.00004 0.00011 0.00007 -0.00007 -0.00001 -0.00014 3.53045 3.05703 3.06243 3.53188 1.89246 2.63957 1.87010 2.67660 2.66091 2.67528 2.86292 2.65342 2.06835 2.67935 2.07430 2.08772 2.08627 2.08217 2.67377 2.06469 1.90591 1.87189 1.68430 2.07670 1.90588 1.97659 1.86662 1.94889 2.10659 2.00650 2.17001 2.01617 2.16134 2.10563 2.07479 2.09259 2.11580 2.11907 2.06841 2.09569 1.92783 1.94065 1.93278 1.86203 1.89804 1.90061 2.13791 2.03242 2.11285 2.07341 2.12333 2.08644 1.25620 -1.01622 -3.05537 1.19719 -1.95739 -3.11436 0.01425 -0.75676 2.37185 0.00083 3.14121 3.11593 -0.03602 -0.01140 3.11983 -3.11518 0.02277 0.01289 -3.13235 0.00399 3.13967 -3.12760 0.00808 -1.01032 1.05352 -3.11409 2.12040 -2.09894 0.01664 -0.00644 3.13869 3.13886 0.00080 -3.14132 0.00153 0.00628 -3.13405 -3.14075 -0.00262 -0.00035 3.13779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000034 0.009903 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.300035e-07 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 1 1 1 1 2 3 3 6 6 7 7 8 8 9 9 10 10 10 11 12 2 4 5 6 19 11 20 7 8 9 10 12 13 11 14 15 16 17 12 18 1.8682 1.6174 1.6207 1.8685 1.0015 1.3968 0.9896 1.4165 1.4082 1.4156 1.515 1.4041 1.0946 1.4179 1.0977 1.1048 1.104 1.1018 1.4149 1.0926 -DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 4 4 5 1 11 1 1 7 6 6 9 6 6 12 7 7 11 7 7 7 15 15 16 3 3 9 8 8 11 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 19 20 7 8 8 9 10 10 12 13 13 11 14 14 15 16 17 16 17 17 9 12 12 11 18 18 109.2244 107.2056 96.5213 118.9721 109.2007 113.272 106.9277 111.6726 120.7075 114.9723 124.3156 115.5228 123.8266 120.6479 118.8904 119.8848 121.2245 121.4191 118.5091 120.0709 110.4359 111.1908 110.745 106.6676 108.7679 108.9139 122.4987 116.4468 121.0545 118.794 121.6602 119.5455 -DE/DX = 0.0|-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 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 4 5 6 2 2 4 4 5 5 20 20 1 1 8 8 1 1 7 7 6 6 10 10 6 6 6 9 9 9 6 6 13 13 7 7 14 14 3 3 9 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 2 2 2 6 6 6 6 6 6 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 19 19 19 7 8 7 8 7 8 9 12 9 10 9 10 12 13 12 13 11 14 11 14 15 16 17 15 16 17 11 18 11 18 3 12 3 12 8 18 8 72.1583 -58.0077 -174.8603 68.5181 -112.2267 -178.481 0.7741 -43.3988 135.8564 0.058 179.9931 178.5292 -2.0667 -0.6533 178.7508 -178.4935 1.3025 0.7311 -179.4729 0.2368 179.8959 -179.1879 0.4712 -58.2297 59.9825 -178.7791 121.1453 -120.6426 0.5959 -0.3617 179.8329 179.8451 0.0397 -179.9883 0.0795 0.3578 -179.5744 -179.9556 -0.146 -0.0195 -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 0 0 0 180.13749999999993 AuxInfo=1/0/N:10,12,8,9,7,11,6,3,2,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s7;s7;s3s9;s8s11;s8;s9;s10;s10;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.633812 0.000000 5.900576 6.527755 0.000000 1.454453 2.485918 6.476565 0.000000 1.453413 2.502937 6.484582 2.528720 0.000000 1.750210 2.687228 4.150643 2.595806 2.577914 0.000000 2.745805 3.320700 3.658450 3.892841 3.061184 1.394975 0.000000 2.713046 3.661873 3.658287 2.873539 3.731190 1.394898 2.416081 0.000000 4.038796 4.584763 2.386637 5.008708 4.401311 2.415964 1.394863 2.789638 0.000000 3.086568 3.315845 4.871515 4.493301 2.857291 2.518788 1.493733 3.794979 2.485254 0.000000 4.539699 5.216108 1.360913 5.158045 5.162111 2.789731 2.416089 2.415827 1.394931 3.772866 0.000000 4.016694 4.837696 2.386547 4.265115 4.891099 2.416080 2.789914 1.394863 2.415982 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74092 1.22756 0.97496 1.00638 1.16443 0.36275 1.80063 1.80064 1.79743 0.20796 0.20690 0.20869 0.76229 0.76347 0.71566 0.44858 0.23647 0.39323 1.13233 0.85944 0.93803 0.94344 1.27311 1.22235 0.97358 0.53144 0.47373 0.23979 1.13225 0.85947 0.94923 0.88219 1.05101 1.12492 1.30579 0.27223 0.30368 0.51547 1.13255 0.85902 0.96018 1.00719 1.22420 0.96266 1.21969 0.45551 0.27302 0.45451 1.13257 0.85901 0.96254 1.02158 1.23891 1.10529 1.05395 0.44900 0.35354 0.34059 1.17415 0.81381 0.73558 0.60470 0.84201 0.95387 0.89982 -0.00631 0.13664 0.27600 1.17438 0.81386 0.76353 0.32796 0.92793 0.92377 0.74031 -0.23140 -0.19575 0.15833 1.17437 0.81401 0.75584 0.52729 0.93073 0.95588 0.73751 -0.04948 0.13757 0.22122 1.17426 0.81403 0.74422 0.54715 0.92398 0.91846 0.82711 0.18208 0.19537 0.27521 1.17412 0.81428 0.72256 0.72633 0.93990 0.87481 0.95257 0.19340 0.15431 0.25188 1.17442 0.81396 0.78432 0.25693 0.78221 0.98420 0.79073 -0.00379 -0.11590 0.18301 1.17429 0.81412 0.74793 0.53833 0.92308 0.93046 0.80134 0.06368 0.13077 0.24248 0.51176 0.19243 0.51743 0.24039 0.50945 0.23242 0.50573 0.20960 0.51549 0.26704 0.51282 0.21827 0.46970 0.13079 0.49220 0.14585 -5.4275 -1.8879 -2.9111 6.4418 -88.1922 -73.9513 -76.6794 6.6617 -6.4430 -1.7524 -8.5846 5.6564 2.9282 6.6617 -6.4430 -1.7524 -111.6355 -6.1419 -13.3584 -45.4775 -32.5167 -13.3879 -8.1052 6.6256 -1.3061 -5.0589 -2141.6974 -662.7327 -171.2883 124.6332 -17.8646 -43.7743 -2.2077 -30.1999 -11.3614 -463.8756 -387.9822 -154.2829 -6.5830 -3.9720 12.7825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.13749999999993 AuxInfo=1/0/N:10,12,8,9,7,11,6,3,2,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s7;s7;s3s9;s8s11;s8;s9;s10;s10;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.868202 0.000000 6.025843 6.566737 0.000000 1.617388 2.845341 6.655853 0.000000 1.620705 2.812138 6.868587 2.789635 0.000000 1.868466 2.788232 4.161840 2.845149 2.917317 0.000000 2.863723 3.336952 3.760329 4.158533 3.392908 1.416540 0.000000 2.774112 3.744807 3.676639 3.005440 4.025452 1.408165 2.497712 0.000000 4.147300 4.584697 2.467687 5.234445 4.746084 2.395548 1.415633 2.822703 0.000000 3.233256 3.331130 5.014317 4.799335 3.172674 2.586763 1.515043 3.897349 2.546759 0.000000 4.631783 5.230253 1.396752 5.332330 5.502750 2.765969 2.471269 2.426386 1.417901 3.858081 0.000000 4.100123 4.896857 2.390252 4.398054 5.220289 2.421761 2.885762 1.404096 2.466234 4.400651 1.414930 0.000000 2.841847 3.913986 4.569512 2.451588 4.211305 2.171851 3.473354 1.094560 3.916725 4.758408 3.431248 2.182417 0.000000 5.026897 5.301408 2.727930 6.237453 5.422126 3.395963 2.166175 3.920326 1.097691 2.732969 2.185206 3.457280 5.014395 0.000000 3.132625 2.634322 5.684761 4.700335 3.201974 2.899372 2.164455 4.234696 3.276662 1.104821 4.496576 4.894263 4.974769 3.508393 0.000000 3.133508 3.601208 5.695657 4.700600 2.543303 2.921797 2.173356 4.265121 3.281467 1.104029 4.510968 4.919175 5.010301 3.503835 1.771781 0.000000 4.329079 4.310643 4.978507 5.878841 4.199555 3.482505 2.166078 4.663551 2.633659 1.101809 4.049901 4.893022 5.620110 2.353339 1.793854 1.794845 0.000000 4.958724 5.774510 2.593189 4.970692 6.143161 3.426747 3.978042 2.185331 3.449345 5.492773 2.172654 1.092588 2.544992 4.349163 5.968109 5.995764 5.958897 0.000000 2.362752 1.001460 7.559247 3.098770 2.951007 3.678748 4.237614 4.618126 5.536586 4.028539 6.212762 5.836781 4.652527 6.218281 3.249484 4.122122 4.997506 6.687232 0.000000 6.502662 6.936606 0.989634 7.310069 7.200404 4.643543 3.947311 4.409087 2.539101 4.979654 1.987773 3.241055 5.380717 2.374350 5.691273 5.694908 4.726720 3.568615 7.924110 0.000000 1.5671152 0.5206236 0.4367728 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= 141 141 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3970 LenP2D= 13524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.52D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -968.945903757129 -968.928864477744 0.017039279385 -969.320725461555 -0.391860983811 -969.396666161935 -0.075940700381 -969.475410590069 -0.078744428133 -969.480298291631 -0.004887701562 -969.481537566859 -0.001239275228 -969.481731342385 -0.000193775527 -969.481738228387 -0.000006886002 -969.481738806215 -0.000000577828 -969.481616560838 0.000122245377 -969.481616792802 -0.000000231964 -969.481616708727 0.000000084076 -969.481616858398 -0.000000149672 -969.481616862385 -0.000000003986 -969.481616862866 -0.000000000481 -969.481616862955 -0.000000000090 -969.481616862953 0.000000000003 -969.481616862953 -0.000000000001 -969.481616863 19 9.677516933002e+02 -3.987852991902e+03 1.198302399609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13535812e+00 -7.42766684e-01 -1.14532487e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.081678133 -0.010781307 -0.027682289 0.026891635 -0.039562782 -0.076238797 -0.020745631 0.016423280 -0.000502537 0.046692027 0.163652830 0.014300263 0.063134351 -0.112074084 0.103320771 -0.041151696 0.006981462 -0.009431761 0.003263148 -0.021562750 -0.000474716 -0.004774943 0.011280408 -0.000598020 0.004463788 -0.000866434 0.000468301 -0.004926748 -0.015996963 -0.002965871 0.009045569 -0.001069231 0.000867997 -0.001983596 0.015436784 0.000482529 0.006060874 0.003516684 0.000605561 -0.000965518 -0.007167479 -0.000325509 0.009159736 0.000578435 0.000440641 0.007641309 -0.000166269 0.002754934 -0.005361296 -0.002869943 -0.000891693 -0.004305870 0.002803497 0.000112012 0.000719016 0.004434549 -0.003970329 -0.011178023 -0.012990686 -0.000271486 0.163652830 0.035703230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.561442236363 -969.561453294435 -0.000011058073 -969.561452937781 0.000000356654 -969.561453320123 -0.000000382342 -969.561453345538 -0.000000025415 -969.561453347561 -0.000000002024 -969.561453348297 -0.000000000735 -969.561453348443 -0.000000000146 -969.561453348424 0.000000000019 -969.561453348443 -0.000000000019 -969.561453348 10 9.659123383178e+02 -3.908342725936e+03 1.160223240483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -88.321916 -18.823056 -18.803845 -18.785512 -18.784568 -10.003776 -9.970051 -9.964576 -9.946653 -9.940381 -9.934582 -9.907690 -7.912309 -5.931869 -5.930994 -5.929482 -1.004254 -1.002956 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22732 0.97828 1.00465 1.16019 0.56265 1.79839 1.79639 1.79496 0.20900 0.20797 0.21006 0.71653 0.70395 0.66221 0.50799 0.27904 0.46129 1.13265 0.85921 0.96398 0.95991 1.05530 1.28870 0.99405 0.35076 0.55944 0.40646 1.13231 0.85943 0.94993 0.89778 1.02275 1.12493 1.30752 0.27469 0.32594 0.52326 1.13288 0.85884 0.98450 1.01003 1.22666 0.83232 1.19978 0.49216 0.28645 0.48238 1.13288 0.85888 0.98240 1.01534 1.16396 1.06014 1.03240 0.46385 0.40420 0.39240 1.17438 0.81383 0.73995 0.66450 0.74903 0.94661 0.89543 -0.02512 0.04202 0.26683 1.17445 0.81393 0.76405 0.36975 0.91268 0.91003 0.73927 -0.21303 -0.21743 0.16914 1.17439 0.81404 0.75714 0.54004 0.92487 0.94802 0.73945 -0.02596 0.12130 0.21703 1.17431 0.81408 0.74434 0.55573 0.90652 0.91387 0.81981 0.15936 0.19568 0.27865 1.17415 0.81431 0.72133 0.73720 0.93214 0.86450 0.95068 0.21256 0.15692 0.23941 1.17450 0.81401 0.78185 0.30019 0.76264 0.96826 0.78682 -0.01080 -0.09661 0.19136 1.17433 0.81413 0.74981 0.55546 0.91657 0.92328 0.79296 0.06686 0.12143 0.24145 0.50508 0.19768 0.51204 0.24992 0.50221 0.22617 0.50160 0.22111 0.51194 0.26892 0.50862 0.22022 0.47461 0.14530 0.48215 0.15437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O C C C C C C C H H H H H H H H 0.978064 -0.570469 -0.418539 -0.505995 -0.506451 -0.267442 0.577161 -0.210332 -0.562351 -0.803209 0.327766 -0.356274 0.297240 0.238043 0.271620 0.277290 0.219142 0.271159 0.380094 0.363480 0.00000 -1.58668082e+00 -1.24376676e+00 -4.97994948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0329 -3.1613 -1.2658 5.2783 -74.6691 -74.0065 -83.1474 3.0519 -7.6047 1.1490 2.6052 3.2678 -5.8731 3.0519 -7.6047 1.1490 -58.9791 -21.2479 6.4155 -44.5637 -48.2238 -33.7693 -8.9670 -2.9857 0.9411 2.6904 -1992.7863 -723.3905 -241.8489 95.4655 -110.6265 -69.5945 -9.7203 9.8482 -8.5510 -491.2640 -396.4940 -171.1751 7.9811 3.6006 -9.7226 0 -969.5614533 2.506E-9 6.453E-5 1.9369251,2.4295615,-4.3664866,2.2690419,-5.6539199,0.8542856 C01 [X(C7H8O4S1)] -1.5866808 -1.2437668 -0.4979949 @ 0.000106995 -0.000298681 0.000037233 -0.000018705 0.000025778 -0.000016313 -0.000017721 -0.000034161 0.000000668 0.000046579 0.000255436 0.000004521 -0.000047673 0.000064504 -0.000013556 -0.000184076 -0.000056847 -0.000013273 0.000088896 0.000053185 0.000017998 0.000073910 0.000013086 -0.000016962 -0.000054770 -0.000014409 0.000001691 0.000037339 0.000060717 0.000010255 0.000032006 0.000013345 -0.000002443 -0.000018673 -0.000051436 0.000001619 -0.000027466 -0.000008562 -0.000004918 0.000008553 0.000007648 0.000005625 -0.000022861 -0.000015546 0.000004929 -0.000033177 -0.000009717 0.000004442 0.000015611 -0.000010485 -0.000005775 0.000000390 -0.000005769 -0.000005736 -0.000005512 0.000003668 -0.000009068 0.000020354 0.000008246 -0.000000936 180.13749999999993 AuxInfo=1/0/N:10,12,8,9,7,11,6,3,2,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s7;s7;s3s9;s8s11;s8;s9;s10;s10;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000081554 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.13749999999993 0 1 AuxInfo=1/0/N:10,12,8,9,7,11,6,3,2,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s7;s7;s3s9;s8s11;s8;s9;s10;s10;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4542.inp" -scrdir="/scratch/" chk=000081554-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000077 0.027401 0.005896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.6456956158 144 332 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.13749999999993 AuxInfo=1/0/N:10,12,8,9,7,11,6,3,2,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s7;s7;s3s9;s8s11;s8;s9;s10;s10;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.868201 0.000000 6.025843 6.566737 0.000000 1.617387 2.845341 6.655853 0.000000 1.620705 2.812138 6.868587 2.789634 0.000000 1.868466 2.788232 4.161840 2.845149 2.917317 0.000000 2.863723 3.336952 3.760330 4.158533 3.392909 1.416540 0.000000 2.774113 3.744808 3.676639 3.005441 4.025453 1.408166 2.497713 0.000000 4.147301 4.584697 2.467687 5.234445 4.746085 2.395548 1.415633 2.822703 0.000000 3.233257 3.331130 5.014317 4.799335 3.172675 2.586763 1.515042 3.897350 2.546760 0.000000 4.631783 5.230253 1.396752 5.332330 5.502750 2.765969 2.471269 2.426385 1.417901 3.858081 0.000000 4.100123 4.896857 2.390251 4.398054 5.220289 2.421761 2.885761 1.404096 2.466234 4.400651 1.414929 0.000000 2.841847 3.913986 4.569511 2.451588 4.211304 2.171851 3.473354 1.094559 3.916725 4.758408 3.431247 2.182417 0.000000 5.026897 5.301408 2.727930 6.237453 5.422126 3.395963 2.166174 3.920326 1.097691 2.732968 2.185206 3.457279 5.014394 0.000000 3.132625 2.634322 5.684762 4.700335 3.201973 2.899371 2.164455 4.234696 3.276663 1.104822 4.496576 4.894263 4.974769 3.508392 0.000000 3.133508 3.601208 5.695657 4.700600 2.543303 2.921796 2.173355 4.265121 3.281468 1.104029 4.510967 4.919175 5.010300 3.503834 1.771780 0.000000 4.329079 4.310643 4.978507 5.878841 4.199555 3.482505 2.166078 4.663552 2.633660 1.101809 4.049902 4.893022 5.620109 2.353339 1.793854 1.794844 0.000000 4.958725 5.774510 2.593188 4.970693 6.143161 3.426747 3.978042 2.185331 3.449345 5.492773 2.172653 1.092589 2.544992 4.349163 5.968109 5.995764 5.958897 0.000000 2.362752 1.001460 7.559247 3.098769 2.951006 3.678748 4.237615 4.618126 5.536586 4.028540 6.212762 5.836781 4.652527 6.218280 3.249484 4.122122 4.997506 6.687232 0.000000 6.502662 6.936607 0.989634 7.310069 7.200404 4.643544 3.947311 4.409087 2.539101 4.979654 1.987774 3.241055 5.380717 2.374350 5.691273 5.694908 4.726720 3.568615 7.924111 0.000000 C7H8O4S 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 0 180.13749999999993 AuxInfo=1/0/N:10,12,8,9,7,11,6,3,2,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3CC3C3HHHHHHHH/rB:s1;;s1;s1;s1;s6;s6;s7;s7;s3s9;s8s11;s8;s9;s10;s10;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.5671153 0.5206235 0.4367728 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= 4278 NPrTT= 21596 LenC2= 3970 LenP2D= 13524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.52D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -968.980976906184 -968.723184930603 0.257791975581 -968.937270524484 -0.214085593881 -968.536980665019 0.400289859464 -969.528564731999 -0.991584066980 -969.432717968239 0.095846763761 -969.536528558735 -0.103810590496 -969.560494271959 -0.023965713225 -969.561420442379 -0.000926170420 -969.561518260024 -0.000097817644 -969.561529102946 -0.000010842923 -969.561529994830 -0.000000891884 -969.561435397501 0.000094597329 -969.561435358420 0.000000039081 -969.561435364011 -0.000000005592 -969.561435677161 -0.000000313150 -969.561435724701 -0.000000047540 -969.561435728374 -0.000000003673 -969.561435728882 -0.000000000507 -969.561435728974 -0.000000000092 -969.561435728987 -0.000000000013 -969.561435729 21 9.659122882891e+02 -3.908342688233e+03 1.160223268599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 3.68D+02 1.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 2.44D+02 3.43D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 6.41D-01 1.41D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 6.70D-04 2.75D-03. 49 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 1.02D-07 3.34D-05. 8 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 9.63D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 2.51D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.048 1.649 119.176 -0.835 -0.318 67.347 305.881 4.949 291.765 -17.020 -7.933 156.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT679.300S 2017-06-13T08:06:37.000+02:00 -88.32192 -18.82306 -18.80385 -18.78551 -18.78457 -10.00378 -9.97005 -9.96458 -9.94665 -9.94038 -9.93458 -9.90769 -7.91231 -5.93187 -5.93099 -5.92948 -1.00425 -1.00296 -0.91934 -0.90020 -0.82139 -0.73682 -0.72775 -0.66135 -0.64282 -0.58890 -0.56333 -0.51788 -0.49167 -0.47859 -0.46125 -0.42485 -0.41598 -0.40057 -0.39893 -0.39185 -0.37686 -0.37073 -0.36783 -0.34853 -0.32731 -0.32091 -0.28625 -0.27653 -0.26603 -0.25858 -0.25582 -0.24645 -0.23246 -0.12223 -0.08466 -0.06892 -0.03932 -0.00536 0.00747 0.01439 0.04674 0.07370 0.07662 0.10024 0.11931 0.13478 0.15071 0.16002 0.16088 0.16485 0.19525 0.22800 0.23803 0.24491 0.25328 0.26543 0.28383 0.31345 0.32935 0.33769 0.34374 0.34587 0.35622 0.36283 0.37494 0.38106 0.39007 0.41067 0.42222 0.43939 0.46886 0.47291 0.49274 0.51418 0.52478 0.55061 0.58294 0.59303 0.59737 0.60920 0.62738 0.66377 0.67151 0.68416 0.70806 0.72498 0.74496 0.76942 0.78078 0.80260 0.81267 0.83426 0.85101 0.88772 0.89344 0.94806 0.95594 0.98099 1.00650 1.02999 1.05094 1.08079 1.11217 1.12396 1.19220 1.25536 1.27641 1.31634 1.39156 1.41547 1.59884 1.69732 5.01361 5.05421 5.09754 7.32111 22.24360 22.49309 22.54856 22.61871 22.62271 22.66829 22.75234 41.35243 41.41183 41.45208 41.48975 191.55448 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 S O O O O C C C C C C C H H H H H H H H 0.978002 -0.570450 -0.418551 -0.505994 -0.506423 -0.267198 0.577008 -0.210433 -0.562387 -0.803244 0.327768 -0.356217 0.297235 0.238055 0.271642 0.277301 0.219154 0.271146 0.380099 0.363486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O C C C C C C C 0.978002 -0.190351 -0.055065 -0.505994 -0.506423 -0.267198 0.577008 0.086802 -0.324332 -0.035147 0.327768 -0.085071 0.00000 -1.62801671e+00 1.19451809e+00 4.85053679e-01 1.59047652e+02 1.64864995e+00 1.19175620e+02 -8.35348392e-01 -3.18368537e-01 6.73471675e+01 -10.3864 -3.1454 0.0016 0.0017 0.0020 11.6722 57.1190 81.6856 116.5522 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 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