Gaussian 09 GINC-KIMIK2028 CBGUSER 000037013 EM64L-G09RevD.01 4-May-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 142.15729999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21SNCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18620.inp" -scrdir="/scratch/" chk=000037013.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 000037013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 5 4 20 21 4 11 12 13 14 6 7 8 15 9 16 10 17 10 18 19 1.8151 1.7824 1.4597 1.0193 1.0192 1.5236 1.0958 1.0959 1.0957 1.0961 1.3949 1.395 1.3948 1.0872 1.3949 1.0873 1.3948 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 20 1 1 1 4 4 11 2 2 2 3 3 13 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 20 21 21 4 11 12 11 12 12 3 13 14 13 14 14 6 7 7 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 101.7305 109.681 109.3431 106.2678 110.3459 108.7467 108.8416 110.4573 110.3899 107.9982 109.8572 108.5781 108.8844 110.6706 110.8009 107.9867 120.0009 120.0007 119.9984 120.0068 121.0484 118.9448 119.9948 121.0507 118.9544 119.9922 120.0125 119.9953 119.9983 120.0097 119.992 120.0095 119.9939 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 20 20 20 21 21 21 1 1 1 11 11 11 12 12 12 1 1 7 7 1 1 6 6 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 18 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 3 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 6 7 3 13 14 3 13 14 2 13 14 2 13 14 2 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 179.9995 -58.7017 58.7231 89.9908 -90.0125 -60.8327 178.0141 60.6734 -176.9918 61.855 -55.4857 -179.9798 -60.0922 59.6684 59.7439 179.6314 -60.6079 -59.6286 60.2589 -179.9804 179.9943 -0.0375 -0.0024 179.9658 -179.988 0.0317 0.0086 -179.9716 0.0 179.9853 -179.9688 0.0165 -0.0125 -179.9934 179.9681 -0.0127 -0.0039 179.9991 -179.9893 0.0137 0.0102 -179.9928 179.991 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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= 3741 NPrTT= 18387 LenC2= 3487 LenP2D= 11839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00120 0.00377 0.01227 0.01953 0.02028 0.02155 0.02159 0.02163 0.02170 0.02177 0.02230 0.02282 0.02502 0.04659 0.05051 0.05379 0.05763 0.09363 0.10377 0.12570 0.13583 0.15202 0.15913 0.15988 0.16001 0.16059 0.16126 0.16316 0.17257 0.20685 0.22018 0.22037 0.22417 0.23505 0.24707 0.26834 0.30760 0.33930 0.34223 0.34290 0.34545 0.35038 0.35197 0.35272 0.35278 0.35590 0.38544 0.39529 0.42304 0.43850 0.44534 0.44595 0.46639 0.46811 0.47342 0.50863 RFO step: Lambda=-3.20730561D-08. 1 2 3 0.00260490 0.00000650 0.00000000 0.00000210 0.00000011 0.00000011 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 D41 D42 D43 D44 3.57862 3.46760 2.78162 1.93141 1.92894 2.91386 2.08731 2.08221 2.08882 2.10573 2.68296 2.67571 2.66589 2.07125 2.67311 2.06741 2.67542 2.07091 2.66939 2.07129 2.06970 1.79087 2.01704 2.02385 1.97834 1.89516 1.89114 1.91497 1.93117 1.91639 1.91471 1.90715 1.89205 1.98871 1.90287 1.90615 1.86505 2.03021 2.16531 2.08767 2.09615 2.09314 2.09390 2.09158 2.11170 2.07990 2.10275 2.08271 2.09773 2.10711 2.08002 2.09606 2.08112 2.10076 2.10131 -3.10166 -1.00320 1.08693 3.09128 -0.05364 -1.34363 2.86773 0.79373 2.56266 0.49083 -1.58317 3.11423 -1.10388 0.92818 1.04081 3.10589 -1.14524 -1.07524 0.98984 3.02189 3.13900 -0.00418 0.00058 3.14059 -3.14048 -0.00229 -0.00232 3.13587 0.00153 -3.14152 -3.13847 0.00166 0.00198 3.14136 -3.13627 0.00310 -0.00188 3.14025 3.14119 0.00013 0.00012 3.14117 -3.13924 0.00182 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00003 0.00001 0.00008 0.00004 0.00010 0.00006 0.00000 0.00003 0.00004 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00022 -0.00019 -0.00024 -0.00021 0.00013 0.00006 0.00012 -0.00015 -0.00001 -0.00015 -0.00013 -0.00001 0.00007 0.00003 0.00000 0.00005 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00290 -0.00297 -0.00304 0.00283 0.00322 0.00135 0.00140 0.00129 0.00220 0.00225 0.00215 -0.00089 -0.00097 -0.00089 -0.00096 -0.00103 -0.00095 -0.00067 -0.00074 -0.00066 0.00026 0.00017 -0.00011 -0.00021 -0.00018 -0.00012 0.00023 0.00028 -0.00011 0.00012 -0.00002 0.00021 -0.00011 0.00000 -0.00017 -0.00005 0.00022 0.00016 -0.00001 -0.00007 -0.00011 -0.00005 -0.00023 -0.00016 -0.00003 0.00002 0.00009 0.00003 0.00008 -0.00005 -0.00001 0.00000 -0.00004 0.00002 -0.00005 0.00005 0.00002 0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00006 -0.00024 -0.00021 -0.00028 0.00006 0.00007 -0.00002 -0.00005 -0.00008 0.00002 -0.00009 -0.00001 0.00016 -0.00013 0.00005 0.00002 0.00006 -0.00005 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00025 -0.00023 -0.00018 0.00111 0.00074 0.00006 0.00027 0.00016 0.00105 0.00127 0.00116 0.00036 0.00022 0.00019 0.00027 0.00013 0.00010 0.00033 0.00019 0.00016 -0.00022 -0.00017 0.00014 0.00018 0.00013 0.00018 -0.00025 -0.00020 0.00009 -0.00004 0.00005 -0.00009 0.00014 0.00011 0.00009 0.00006 -0.00021 0.00001 -0.00007 0.00015 0.00009 -0.00013 0.00012 -0.00010 -0.00028 0.00005 0.00010 0.00011 0.00012 0.00006 0.00005 0.00000 -0.00001 0.00007 -0.00002 0.00008 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00016 -0.00043 -0.00045 -0.00049 0.00020 0.00013 0.00010 -0.00020 -0.00009 -0.00013 -0.00022 -0.00002 0.00023 -0.00011 0.00004 0.00007 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00315 -0.00320 -0.00322 0.00394 0.00396 0.00141 0.00167 0.00145 0.00326 0.00353 0.00331 -0.00053 -0.00074 -0.00070 -0.00068 -0.00090 -0.00085 -0.00034 -0.00055 -0.00050 0.00004 -0.00001 0.00002 -0.00003 -0.00005 0.00006 -0.00003 0.00008 -0.00002 0.00008 0.00003 0.00013 0.00003 0.00011 -0.00008 0.00001 0.00002 0.00017 -0.00008 0.00008 -0.00002 -0.00018 -0.00010 -0.00026 3.57834 3.46765 2.78173 1.93152 1.92906 2.91391 2.08736 2.08221 2.08882 2.10579 2.68294 2.67580 2.66591 2.07125 2.67308 2.06741 2.67539 2.07092 2.66941 2.07130 2.06970 1.79102 2.01662 2.02340 1.97785 1.89536 1.89127 1.91508 1.93096 1.91630 1.91458 1.90693 1.89203 1.98894 1.90276 1.90619 1.86512 2.03020 2.16533 2.08765 2.09615 2.09309 2.09394 2.09158 2.11166 2.07994 2.10276 2.08269 2.09773 2.10712 2.08002 2.09605 2.08112 2.10076 2.10131 -3.10480 -1.00640 1.08371 3.09522 -0.04969 -1.34222 2.86940 0.79519 2.56592 0.49435 -1.57986 3.11370 -1.10462 0.92748 1.04013 3.10499 -1.14609 -1.07557 0.98929 3.02139 3.13904 -0.00419 0.00060 3.14056 -3.14053 -0.00223 -0.00235 3.13595 0.00152 -3.14144 -3.13844 0.00178 0.00201 3.14147 -3.13634 0.00311 -0.00186 3.14043 3.14111 0.00021 0.00010 3.14099 -3.13934 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.009340 0.002604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.987262e-08 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 5 4 20 21 4 11 12 13 14 6 7 8 15 9 16 10 17 10 18 19 1.8937 1.835 1.472 1.0221 1.0208 1.5419 1.1046 1.1019 1.1054 1.1143 1.4198 1.4159 1.4107 1.0961 1.4145 1.094 1.4158 1.0959 1.4126 1.0961 1.0952 -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 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 3 4 4 20 1 1 1 4 4 11 2 2 2 3 3 13 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 20 21 21 4 11 12 11 12 12 3 13 14 13 14 14 6 7 7 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 102.6092 115.5682 115.958 113.3503 108.5848 108.3543 109.7198 110.6478 109.8008 109.7048 109.2715 108.4065 113.9448 109.0265 109.2144 106.8597 116.3223 124.063 119.6144 120.1006 119.9278 119.9715 119.8387 120.9913 119.1697 120.4785 119.3306 120.1908 120.7284 119.1762 120.0953 119.2392 120.3646 120.3963 -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 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 5 5 5 3 3 20 20 20 21 21 21 1 1 1 11 11 11 12 12 12 1 1 7 7 1 1 6 6 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 3 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 11 12 6 7 3 13 14 3 13 14 2 13 14 2 13 14 2 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 -177.7119 -57.479 62.2764 177.1172 -3.0736 -76.9842 164.3088 45.4775 146.8294 28.1224 -90.7088 178.4321 -63.2476 53.1805 59.634 177.9543 -65.6176 -61.6067 56.7137 173.1417 179.8513 -0.2394 0.0331 179.9424 -179.9362 -0.1312 -0.1329 179.6721 0.0879 -179.9957 -179.8213 0.0951 0.1137 179.9865 -179.6949 0.1779 -0.1076 179.9233 179.9767 0.0076 0.0066 179.9757 -179.865 -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 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21SNCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059508 0.000000 1.815120 2.441912 0.000000 2.745708 1.459734 1.523561 0.000000 1.782426 5.230356 2.790562 4.171507 0.000000 2.758486 5.899302 3.568407 4.944595 1.394917 0.000000 2.758534 5.899397 3.568675 4.944811 1.394979 2.416100 0.000000 4.058742 7.049284 4.756845 6.208498 2.416092 1.394850 2.789940 0.000000 4.058746 7.049426 4.757075 6.208709 2.416042 2.789743 1.394900 2.416100 0.000000 4.572126 7.558897 5.251128 6.752283 2.789700 2.415835 2.416027 1.394826 1.394912 0.000000 2.402918 2.700023 1.095832 2.165442 2.939430 3.287505 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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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74099 1.22743 0.97670 1.00874 1.06346 0.87346 1.78902 1.81331 1.79574 0.21205 0.20850 0.21167 0.58522 0.89204 0.66245 0.24865 0.94235 0.52973 1.15941 0.83100 0.84711 0.78508 0.93776 1.12438 0.99715 0.16576 0.41639 0.26258 1.17427 0.81416 0.72240 0.75091 0.85991 0.96212 0.85778 0.08851 0.30272 0.14335 1.17428 0.81431 0.73213 0.60448 0.84291 0.95844 0.84913 0.07609 0.22345 0.09407 1.17435 0.81400 0.74429 0.58843 0.86085 0.94238 0.81054 0.02579 0.04519 0.19357 1.17439 0.81403 0.75782 0.50340 0.89885 0.93956 0.78416 0.02539 0.16028 0.19082 1.17439 0.81402 0.75802 0.50448 0.89885 0.94032 0.78301 0.02313 0.15940 0.18921 1.17439 0.81413 0.75792 0.49642 0.89752 0.94136 0.78578 0.04445 0.09989 0.20256 1.17439 0.81413 0.75804 0.49684 0.89760 0.94156 0.78531 0.04461 0.09957 0.20216 1.17439 0.81414 0.75757 0.51332 0.91548 0.92069 0.78632 0.16424 -0.03479 0.22432 0.51489 0.23677 0.51119 0.20174 0.51840 0.24923 0.52143 0.27841 0.51789 0.22462 0.51752 0.22313 0.52004 0.24499 0.51998 0.24433 0.52020 0.24402 0.51090 0.23716 0.51067 0.22176 0.1168 1.4067 1.0890 1.7828 -53.8058 -62.3352 -74.0989 6.5546 -4.0186 2.9241 9.6075 1.0780 -10.6856 6.5546 -4.0186 2.9241 -1.9887 -0.9548 23.2772 -24.9502 28.0047 8.7477 -20.2935 3.5963 9.4064 12.5601 -2097.3297 -305.5058 -313.2839 119.4592 -67.9077 -2.3728 0.1791 28.4831 5.3132 -462.0504 -512.5001 -111.6095 53.3820 3.3519 16.1399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21SNCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130702 0.000000 1.893722 2.458150 0.000000 2.797328 1.471972 1.541946 0.000000 1.834975 5.367309 2.910408 4.281738 0.000000 2.773674 6.689032 4.244366 5.496193 1.419760 0.000000 2.877932 5.412516 3.116458 4.651500 1.415926 2.450993 0.000000 4.105903 7.808665 5.356064 6.724948 2.452521 1.410728 2.826983 0.000000 4.177773 6.754513 4.520489 6.059337 2.449270 2.821350 1.414550 2.439984 0.000000 4.673213 7.846229 5.477909 6.972715 2.840880 2.453703 2.457304 1.415772 1.412582 0.000000 2.474584 2.718473 1.104558 2.190615 3.044335 4.390626 2.964063 5.357146 4.273103 5.318734 0.000000 2.491667 2.720360 1.101857 2.177789 3.108441 4.474750 3.012288 5.448744 4.336132 5.402129 1.804124 0.000000 2.984040 2.101434 2.170416 1.105358 4.586910 5.698719 5.094918 6.975782 6.496504 7.326437 3.093770 2.481081 0.000000 2.894221 2.177100 2.179496 1.114303 4.510233 5.579275 5.074077 6.866758 6.466641 7.255504 2.561074 3.091154 1.782681 0.000000 2.865767 6.981073 4.625357 5.657556 2.183989 1.096059 3.444602 2.176329 3.917405 3.445333 4.897742 4.982046 5.747033 5.594644 0.000000 3.062886 4.634840 2.601713 4.119086 2.190203 3.450374 1.094026 3.920838 2.169423 3.439973 2.336991 2.336916 4.652611 4.685906 4.359943 0.000000 4.941684 8.802360 6.347419 7.654259 3.441206 2.169264 3.922825 1.095880 3.436647 2.183076 6.377977 6.475993 7.852925 7.723745 2.495108 5.016709 0.000000 5.048262 7.080291 5.058422 6.590113 3.437400 3.917396 2.171180 3.436700 1.096078 2.179342 4.699159 4.747476 7.082705 7.082272 5.013453 2.482113 4.348208 0.000000 5.768151 8.859799 6.528265 8.037545 3.936119 3.446453 3.449928 2.184406 2.181869 1.095240 6.318848 6.404396 8.400502 8.330834 4.350054 4.341997 2.520515 2.516370 0.000000 4.565245 1.022059 2.868830 2.123651 5.665437 6.994203 5.604294 8.053464 6.888255 8.016637 2.725719 3.272729 2.988144 2.482980 7.336309 4.785991 9.058576 7.144362 8.998414 0.000000 4.880308 1.020754 3.330300 2.126965 6.224731 7.517628 6.318666 8.674155 7.665608 8.748180 3.719960 3.466759 2.321062 2.743045 7.744905 5.543430 9.651026 7.986295 9.767390 1.706912 0.000000 3.1648001 0.4968964 0.4328758 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= 126 126 126 126 126 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 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 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 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= 3741 NPrTT= 18387 LenC2= 3469 LenP2D= 11715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.14D-03 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -763.450446706231 -763.503128770353 -0.052682064122 -763.644476884564 -0.141348114211 -763.645840751300 -0.001363866736 -763.650915688229 -0.005074936929 -763.651502242299 -0.000586554070 -763.651517873604 -0.000015631305 -763.651520254750 -0.000002381146 -763.651640067648 -0.000119812898 -763.651640288740 -0.000000221092 -763.651640213989 0.000000074751 -763.651640356109 -0.000000142119 -763.651640360240 -0.000000004131 -763.651640360315 -0.000000000075 -763.651640360323 -0.000000000008 -763.651640360316 0.000000000007 -763.651640360 16 7.613358965360e+02 -2.925990724735e+03 8.359393806723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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. 4.59542307e-02 5.53425728e-01 4.28460988e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008610644 0.000650816 -0.042011356 0.007156054 -0.002106978 0.012002579 0.008718986 -0.002560921 0.019468301 -0.001404109 0.000239516 -0.004487444 -0.000725628 -0.000153607 0.004971782 0.001097700 0.013470974 -0.000570832 0.001080972 -0.013512249 -0.000745614 -0.006120916 0.008830896 0.002563535 -0.006112691 -0.008696803 0.002488609 -0.012200039 -0.000052931 0.005587673 -0.000418330 0.005537189 0.004608767 0.001897683 -0.003849819 0.003740215 -0.001093424 -0.005171093 -0.003870765 -0.005979165 0.007884501 -0.014311768 0.004976814 0.003151453 -0.002649565 0.005006483 -0.003039521 -0.002493699 -0.002720742 0.005824627 0.001141040 -0.002707537 -0.005869236 0.001170913 -0.006250362 -0.000004532 0.002767281 -0.004296566 0.005858918 0.010335434 0.011484173 -0.006431198 0.000294913 0.042011356 0.008275688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.664839443449 -763.664862060857 -0.000022617408 -763.664862148694 -0.000000087837 -763.664862229979 -0.000000081285 -763.664862252664 -0.000000022685 -763.664862254875 -0.000000002211 -763.664862254989 -0.000000000114 -763.664862254991 -0.000000000002 -763.664862254993 -0.000000000002 -763.664862255 9 7.606285006248e+02 -2.904815848765e+03 8.258091957063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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 -88.081418 -13.980471 -9.935941 -9.933594 -9.923053 -9.905752 -9.905493 -9.905064 -9.904673 -9.900758 -7.682742 -5.706079 -5.700887 -5.691999 -0.806685 -0.778943 -0.722458 -0.675548 -0.671424 -0.612973 -0.554784 -0.538978 -0.517888 -0.461098 -0.457974 -0.420681 -0.402147 -0.398825 -0.396933 -0.374255 -0.362554 -0.341432 -0.329661 -0.314903 -0.310006 -0.299300 -0.275002 -0.248007 -0.224273 -0.184192 -0.177879 -0.036142 -0.030501 0.007514 0.027593 0.068772 0.099090 0.100817 0.117544 0.123666 0.125105 0.135377 0.143076 0.160055 0.164102 0.172852 0.185232 0.196473 0.214169 0.220053 0.230785 0.258020 0.270688 0.276335 0.288047 0.293890 0.296571 0.331790 0.340157 0.349563 0.357733 0.363291 0.368045 0.380931 0.405019 0.407432 0.413439 0.421089 0.426705 0.432624 0.436468 0.474424 0.476893 0.498244 0.530459 0.545242 0.577347 0.594613 0.618699 0.621841 0.631264 0.650585 0.671656 0.694465 0.752112 0.833990 0.873298 0.897680 0.921046 0.931337 0.933085 0.938383 0.973526 0.979260 0.998453 1.022332 1.076482 1.084986 1.113983 1.138325 1.184469 1.234898 1.292056 1.307764 1.381836 1.477686 5.139195 5.164435 5.291810 7.460280 22.284482 22.510133 22.550090 22.555108 22.621603 22.641987 22.676821 22.774901 31.449620 191.716938 121.096098 22.050357 15.956245 15.960034 15.956936 15.955989 15.956226 15.955169 15.955519 15.956332 18.392381 17.451943 17.460443 17.472755 1.767876 1.537347 1.776066 1.591907 1.616033 1.931190 1.429666 1.488988 1.583880 1.093643 1.152880 1.334734 1.348385 1.166982 1.333455 1.187694 1.403657 1.356654 1.010862 1.128644 1.482197 1.478895 1.802256 1.261303 1.132669 1.628123 1.711836 1.369932 1.481577 1.866537 2.207565 1.293077 1.219698 1.594247 1.238420 1.287640 1.312310 1.163405 1.176596 1.264013 1.402784 1.279017 1.311556 1.440282 1.079344 1.259359 1.088413 1.364223 1.290592 1.212815 1.159209 1.228948 1.195814 1.609284 1.374187 1.955894 1.418196 1.826025 1.781996 1.560957 1.850679 1.561912 1.791986 2.083169 1.908387 2.111337 2.114177 2.043235 1.566510 2.288126 2.514763 2.253452 1.981931 2.322636 3.109197 2.823417 2.149465 1.977330 2.419197 2.280765 2.737799 2.589759 2.772197 2.914967 3.004262 2.901894 3.128520 3.053269 2.881811 2.797611 3.029030 3.027290 2.505246 2.936646 2.664055 2.581428 2.610055 3.040280 2.673530 2.719220 2.973630 2.915591 13.842085 13.880803 13.877565 29.775718 57.408791 57.408548 57.406342 57.407465 57.380557 57.392864 57.395318 57.381104 80.073601 495.261050 7.606285006248D+02 PT1916.600S Thu May 4 17:19:02 2017 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 N C C C C C C C C H H H H H H H H H H H 0.218491 -0.526611 -0.676121 -0.369280 -0.199408 -0.248705 -0.244828 -0.214419 -0.214186 -0.235674 0.248340 0.287075 0.232371 0.200157 0.257490 0.259353 0.234965 0.235693 0.235785 0.251944 0.267567 0.00000 -9.90575 -9.90549 -9.90506 -9.90467 -9.90076 -7.68274 -5.70608 -5.70089 -5.69200 -0.80669 -0.77894 -0.72246 -0.67555 -0.67142 -0.61297 -0.55478 -0.53898 -0.51789 -0.46110 -0.45797 -0.42068 -0.40215 -0.39883 -0.39693 -0.37425 -0.36255 -0.34143 -0.32966 -0.31490 -0.31001 -0.29930 -0.27500 -0.24801 -0.22427 -0.18419 -0.17788 -0.03614 -0.03050 0.00751 0.02759 0.06877 0.09909 0.10082 0.11754 0.12367 0.12511 0.13538 0.14308 0.16005 0.16410 0.17285 0.18523 0.19647 0.21417 0.22005 0.23078 0.25802 0.27069 0.27634 0.28805 0.29389 0.29657 0.33179 0.34016 0.34956 0.35773 0.36329 0.36805 0.38093 0.40502 0.40743 0.41344 0.42109 0.42670 0.43262 0.43647 0.47442 0.47689 0.49824 0.53046 0.54524 0.57735 0.59461 0.61870 0.62184 0.63126 0.65058 0.67166 0.69446 0.75211 0.83399 0.87330 0.89768 0.92105 0.93134 0.93308 0.93838 0.97353 0.97926 0.99845 1.02233 1.07648 1.08499 1.11398 1.13833 1.18447 1.23490 1.29206 1.30776 1.38184 1.47769 5.13919 5.16444 5.29181 7.46028 22.28448 22.51013 22.55009 22.55511 22.62160 22.64199 22.67682 22.77490 31.44962 191.71694 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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0.55793 0.41680 0.71655 0.31289 -0.02336 -0.30018 0.04974 0.29582 -0.13447 0.08517 -0.41736 0.12289 -0.02463 0.02003 0.00070 0.01938 -0.01125 -0.07364 -0.06532 -0.01596 -0.03739 -0.00527 0.00176 0.03030 0.00130 -0.01048 0.00109 -0.06526 -0.01385 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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0.81415 0.72673 0.74294 0.83890 0.87491 0.91229 0.08305 0.19629 0.24001 1.17433 0.81431 0.72734 0.63397 0.82476 0.88106 0.91582 0.06957 0.15072 0.18267 1.17446 0.81402 0.74695 0.63550 0.84761 0.88936 0.82539 0.00024 0.04594 0.17430 1.17438 0.81413 0.75273 0.52737 0.90229 0.88992 0.82222 -0.04744 0.19016 0.22431 1.17436 0.81412 0.75039 0.53040 0.93081 0.87333 0.81734 0.01782 0.08741 0.17894 1.17443 0.81417 0.75762 0.51164 0.92265 0.87661 0.80013 0.07098 0.10207 0.18253 1.17442 0.81413 0.75518 0.52994 0.91044 0.88584 0.80468 -0.02217 0.17327 0.22108 1.17440 0.81421 0.75439 0.51845 0.93189 0.86845 0.80763 0.13419 0.05822 0.18087 0.51047 0.23903 0.50926 0.21548 0.51416 0.26195 0.51281 0.27670 0.51457 0.24538 0.51769 0.23738 0.51592 0.25747 0.51620 0.25937 0.51578 0.25584 0.50151 0.22582 0.50062 0.21233 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 N C C C C C C C C H H H H H H H H H H H 0.166127 -0.591034 -0.603658 -0.374559 -0.153759 -0.250083 -0.174909 -0.212835 -0.246821 -0.242722 0.250500 0.275259 0.223893 0.210486 0.240049 0.244929 0.226602 0.224425 0.228379 0.272676 0.287054 0.00000 6.75774627e-01 -1.82592270e-01 4.06571016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7176 -0.4641 1.0334 2.0576 -48.4347 -69.1115 -67.9928 -0.3662 2.1707 -3.0817 13.4116 -7.2651 -6.1465 -0.3662 2.1707 -3.0817 23.4215 -49.9328 4.8969 -29.2314 -13.6960 8.4444 -0.1232 -20.4531 -2.9421 11.1430 -2118.7646 -408.0116 -222.7631 3.5992 28.4384 54.9329 79.0394 28.9716 90.3618 -547.6937 -463.4040 -98.2513 10.4727 1.7567 13.7602 0 -763.6648623 5.025E-9 2.248E-5 9.9712006,-5.4014501,-4.5697505,-0.2722259,1.6138563,-2.2912016 C01 [X(C8H11N1S1)] 0.6757746 -0.1825923 0.406571 @ 0.000011516 -0.000027571 0.000027633 -0.000054881 -0.000050194 -0.000011062 -0.000025323 0.000028801 -0.000053665 0.000045713 0.000006854 0.000012442 -0.000010935 0.000073123 -0.000032651 0.000005145 -0.000018153 -0.000009950 -0.000040699 -0.000046273 0.000035381 -0.000017581 -0.000024885 0.000015854 0.000032602 -0.000001451 -0.000003292 -0.000005542 0.000027733 -0.000009964 0.000002295 0.000002375 0.000010159 0.000009621 -0.000005313 0.000008807 -0.000006954 0.000000328 -0.000004300 -0.000002960 0.000005021 -0.000000180 0.000008191 0.000003610 0.000011251 0.000005984 0.000002622 -0.000008247 -0.000000718 0.000001953 -0.000003297 -0.000002185 0.000000453 0.000004792 -0.000000979 -0.000004066 -0.000005597 0.000017345 0.000013324 0.000018125 0.000030343 0.000011710 -0.000002238 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21SNCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000037013 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21SNCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19698.inp" -scrdir="/scratch/" chk=000037013-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 000037013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000037 0.047035 0.018989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.7132835991 130 296 130 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 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 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21SNCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130701 0.000000 1.893722 2.458151 0.000000 2.797328 1.471972 1.541946 0.000000 1.834974 5.367309 2.910407 4.281737 0.000000 2.773675 6.689033 4.244366 5.496193 1.419761 0.000000 2.877932 5.412516 3.116458 4.651500 1.415927 2.450993 0.000000 4.105904 7.808665 5.356064 6.724948 2.452521 1.410728 2.826983 0.000000 4.177774 6.754513 4.520489 6.059337 2.449271 2.821351 1.414550 2.439984 0.000000 4.673214 7.846229 5.477909 6.972715 2.840881 2.453702 2.457305 1.415772 1.412583 0.000000 2.474584 2.718473 1.104559 2.190616 3.044334 4.390626 2.964062 5.357146 4.273103 5.318734 0.000000 2.491667 2.720360 1.101858 2.177790 3.108440 4.474750 3.012288 5.448744 4.336132 5.402129 1.804125 0.000000 2.984040 2.101434 2.170415 1.105358 4.586910 5.698719 5.094918 6.975782 6.496504 7.326438 3.093770 2.481081 0.000000 2.894220 2.177101 2.179495 1.114303 4.510232 5.579275 5.074076 6.866757 6.466641 7.255504 2.561074 3.091154 1.782681 0.000000 2.865768 6.981074 4.625356 5.657556 2.183989 1.096059 3.444602 2.176329 3.917405 3.445332 4.897743 4.982046 5.747033 5.594644 0.000000 3.062886 4.634840 2.601713 4.119086 2.190203 3.450374 1.094026 3.920837 2.169422 3.439973 2.336990 2.336916 4.652611 4.685906 4.359943 0.000000 4.941684 8.802359 6.347418 7.654259 3.441206 2.169264 3.922825 1.095879 3.436647 2.183075 6.377976 6.475993 7.852924 7.723744 2.495108 5.016709 0.000000 5.048262 7.080291 5.058421 6.590112 3.437400 3.917396 2.171180 3.436700 1.096077 2.179343 4.699159 4.747475 7.082704 7.082271 5.013453 2.482112 4.348207 0.000000 5.768151 8.859798 6.528265 8.037545 3.936119 3.446452 3.449927 2.184405 2.181869 1.095239 6.318847 6.404395 8.400502 8.330833 4.350053 4.341997 2.520514 2.516370 0.000000 4.565245 1.022060 2.868831 2.123652 5.665437 6.994204 5.604294 8.053464 6.888255 8.016638 2.725720 3.272730 2.988143 2.482980 7.336310 4.785991 9.058576 7.144361 8.998414 0.000000 4.880308 1.020753 3.330300 2.126965 6.224730 7.517628 6.318666 8.674154 7.665608 8.748180 3.719961 3.466759 2.321061 2.743045 7.744905 5.543430 9.651025 7.986294 9.767389 1.706912 0.000000 C8H11NS 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 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:21SNCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1;s5;s5;s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1647999 0.4968964 0.4328758 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= 3741 NPrTT= 18387 LenC2= 3469 LenP2D= 11715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.14D-03 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -763.443869225686 -763.476784347982 -0.032915122296 -763.651432384170 -0.174648036188 -763.652103838481 -0.000671454311 -763.663459197955 -0.011355359474 -763.664641837262 -0.001182639306 -763.664663599552 -0.000021762290 -763.664669034941 -0.000005435389 -763.664868328190 -0.000199293250 -763.664868198008 0.000000130183 -763.664868479058 -0.000000281050 -763.664868603744 -0.000000124686 -763.664868606884 -0.000000003141 -763.664868607045 -0.000000000161 -763.664868607076 -0.000000000030 -763.664868607061 0.000000000015 -763.664868607 16 7.606285877670e+02 -2.904816045121e+03 8.258093051477e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.92D+02 1.04D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 5.45D+01 1.46D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.66D-01 7.09D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 4.99D-05 9.08D-04. 36 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 2.30D-08 2.64D-05. 4 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 4.19D-12 2.26D-07. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 1.00D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.362 1.566 108.051 2.723 -0.100 54.150 276.650 6.075 224.576 6.737 -1.223 82.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT543.500S Thu May 4 17:21:24 2017 -88.08142 -13.98047 -9.93594 -9.93359 -9.92305 -9.90574 -9.90548 -9.90505 -9.90467 -9.90075 -7.68275 -5.70609 -5.70089 -5.69200 -0.80668 -0.77894 -0.72246 -0.67555 -0.67142 -0.61297 -0.55478 -0.53898 -0.51789 -0.46109 -0.45797 -0.42068 -0.40215 -0.39882 -0.39693 -0.37426 -0.36255 -0.34143 -0.32965 -0.31490 -0.31000 -0.29930 -0.27500 -0.24801 -0.22427 -0.18419 -0.17788 -0.03614 -0.03050 0.00752 0.02760 0.06877 0.09909 0.10082 0.11755 0.12367 0.12511 0.13538 0.14308 0.16006 0.16410 0.17285 0.18522 0.19647 0.21417 0.22006 0.23079 0.25802 0.27070 0.27644 0.28807 0.29389 0.29661 0.33181 0.34016 0.34957 0.35772 0.36331 0.36805 0.38102 0.40508 0.40744 0.41350 0.42116 0.42674 0.43264 0.43648 0.47442 0.47693 0.49824 0.53046 0.54525 0.57734 0.59462 0.61870 0.62181 0.63125 0.65058 0.67166 0.69443 0.75208 0.83399 0.87333 0.89768 0.92105 0.93136 0.93309 0.93840 0.97353 0.97926 0.99846 1.02234 1.07649 1.08501 1.11399 1.13834 1.18446 1.23490 1.29207 1.30778 1.38184 1.47771 5.13917 5.16442 5.29180 7.46028 22.28449 22.51014 22.55010 22.55512 22.62161 22.64199 22.67683 22.77491 31.44962 191.71693 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 N C C C C C C C C H H H H H H H H H H H 0.166069 -0.591050 -0.603642 -0.374556 -0.153894 -0.250051 -0.174784 -0.212846 -0.246810 -0.242703 0.250504 0.275261 0.223897 0.210494 0.240031 0.244930 0.226603 0.224434 0.228373 0.272681 0.287059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C C C C 0.166069 -0.031310 -0.077876 0.059836 -0.153894 -0.010020 0.070145 0.013757 -0.022377 -0.014330 0.00000 -6.86639539e-01 3.46059546e-01 2.53119172e-01 1.67361818e+02 1.56633064e+00 1.08050575e+02 2.72286303e+00 -1.00229758e-01 5.41498905e+01 -8.2806 -0.0021 -0.0016 0.0013 7.9330 10.4888 21.8341 85.7035 87.9113 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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