Gaussian 09 GINC-KIMIK2073 CBGUSER 000066702 EM64L-G09RevD.01 30-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 232.16899999999987 0 1 AuxInfo=1/0/N:11,12,10,14,13,8,7,9,16,15,4,3,2,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24SOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;s7;s1;s7s9;s8;s9s11;s7;s8;s3s13;s4s14s15;s10;s11;s12;s13;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17935.inp" -scrdir="/scratch/" chk=000066702.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 R22 R23 R24 R25 1 1 1 1 2 3 3 4 4 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 2 5 6 9 22 15 23 16 24 8 10 13 11 14 10 12 17 12 18 19 15 20 16 21 16 1.6349 1.4556 1.4545 1.7463 0.9862 1.3624 0.9708 1.3623 0.9708 1.4152 1.4044 1.4044 1.4044 1.4044 1.3954 1.3917 1.0882 1.3952 1.0881 1.0863 1.3952 1.0886 1.3952 1.0886 1.3918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 2 2 2 5 5 6 1 15 16 8 8 10 7 7 11 1 1 10 7 7 9 8 8 12 9 9 11 7 7 15 8 8 16 3 3 13 4 4 14 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 9 6 9 9 22 23 24 10 13 13 11 14 14 10 12 12 9 17 17 12 18 18 11 19 19 15 20 20 16 21 21 13 16 16 14 15 15 106.9562 108.0968 105.2163 120.6631 107.981 106.9397 115.3845 109.7033 109.7079 119.2699 119.272 121.4582 119.281 119.279 121.4401 119.9898 119.9736 120.0366 120.6873 119.2436 120.0676 120.6808 120.523 118.7961 120.0444 121.3539 118.6 120.6848 120.1767 119.1385 120.681 120.1642 119.1548 119.4037 120.5559 120.0404 119.4049 120.5522 120.0429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 6 9 2 2 5 5 6 6 23 23 24 24 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 11 11 1 1 12 12 1 1 10 10 8 8 18 18 7 7 20 20 8 8 21 21 3 3 13 13 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 9 9 9 9 9 9 15 15 16 16 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 10 12 10 12 10 12 13 16 14 15 11 14 11 14 9 17 9 17 15 20 15 20 12 18 12 18 16 21 16 21 7 17 7 17 11 19 11 19 9 19 9 19 3 16 3 16 4 15 4 15 4 14 4 14 -52.8512 175.807 61.8186 -89.9808 90.0071 23.9752 -156.037 155.2253 -24.7869 -157.6838 22.3179 -157.6839 22.3232 -0.0023 -179.986 179.9862 0.0025 -0.0193 179.536 179.9925 -0.4522 0.0121 -179.9987 -179.9996 -0.0104 0.0114 -179.887 179.9947 0.0963 -0.0187 179.9981 179.998 0.0148 -179.9801 0.4683 0.032 -179.5196 179.9893 -0.4989 -0.0228 179.489 0.0012 -179.524 179.9013 0.3761 179.9911 -0.0106 0.0017 -180.0 -179.9726 0.0204 0.0107 -179.9963 -0.0145 179.9926 179.9873 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6000 LenP2D= 20063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.64D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00280 0.00568 0.01768 0.01897 0.01986 0.02004 0.02009 0.02077 0.02093 0.02099 0.02106 0.02118 0.02133 0.02170 0.02218 0.02230 0.02292 0.03016 0.09844 0.10559 0.13396 0.13861 0.15874 0.15926 0.16020 0.16052 0.16160 0.16617 0.16915 0.17703 0.18621 0.21188 0.22537 0.23011 0.23910 0.24597 0.24889 0.24965 0.25203 0.26178 0.27308 0.29397 0.34969 0.34987 0.35032 0.35053 0.35285 0.38313 0.41340 0.41956 0.43672 0.44356 0.45514 0.45778 0.45904 0.46402 0.47103 0.48480 0.50257 0.53180 0.53314 0.54848 0.56410 0.68181 0.91666 RFO step: Lambda=-1.35806746D-07. 1 2 3 0.00142332 0.00000155 0.00000000 0.00000111 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.51894 3.05963 3.05926 3.52335 1.89287 2.65983 1.86493 2.62695 1.87909 2.74660 2.70044 2.71175 2.71179 2.70429 2.62498 2.68210 2.07006 2.63784 2.06966 2.06652 2.62444 2.07271 2.63003 2.06723 2.72566 1.89338 1.88314 1.68029 2.10265 1.92346 1.93237 1.87131 1.96869 1.90717 2.08067 2.08415 2.11836 2.08076 2.08240 2.12000 2.05177 2.05840 2.17292 2.06428 2.11350 2.10529 2.11754 2.07640 2.08924 2.05016 2.10202 2.13086 2.08827 2.08332 2.11160 2.10094 2.10618 2.07607 2.20146 1.96536 2.11637 2.10666 2.08228 2.09425 1.25344 -1.05135 -3.04403 -1.64585 1.50960 0.31508 -2.81266 2.68528 -0.44246 -0.00210 3.13938 3.13894 -0.00268 0.00729 -3.14085 -3.13637 -0.00133 -0.00598 -3.13120 3.13773 0.01251 0.00024 3.14146 3.13972 -0.00225 -0.00661 3.13636 -3.14151 0.00147 0.00150 -3.13979 3.13639 -0.00490 -3.12269 0.00261 0.00405 3.12936 3.12348 0.00023 -0.00321 -3.12646 0.00444 3.12736 -3.13855 -0.01562 -3.14103 0.00069 0.00095 -3.14051 3.14098 -0.00059 -0.00091 3.14071 -0.00040 3.14117 3.14108 -0.00054 0.00003 -0.00014 0.00005 -0.00007 0.00000 -0.00003 0.00002 0.00009 0.00001 0.00004 0.00002 -0.00005 0.00002 -0.00005 -0.00003 0.00008 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00021 -0.00015 -0.00037 0.00002 -0.00019 0.00002 0.00017 0.00002 0.00024 -0.00004 -0.00012 0.00004 -0.00014 0.00001 0.00019 0.00003 -0.00012 0.00002 0.00003 0.00009 0.00004 0.00006 0.00001 -0.00005 -0.00014 0.00000 -0.00003 0.00004 0.00043 -0.00032 0.00019 0.00008 -0.00010 -0.00005 -0.00004 0.00009 -0.00005 -0.00009 0.00014 0.00030 -0.00020 -0.00011 0.00011 -0.00009 -0.00002 0.00005 -0.00010 0.00005 0.00004 -0.00038 0.00033 0.00020 0.00007 -0.00027 0.00003 0.00020 -0.00023 0.00002 0.00023 -0.00026 -0.00018 0.00002 0.00015 -0.00068 -0.00062 -0.00026 0.00174 0.00165 0.00169 0.00161 0.00184 0.00176 -0.00054 -0.00045 0.00076 0.00078 0.00008 0.00008 0.00011 0.00010 -0.00008 0.00004 -0.00011 0.00001 -0.00003 -0.00016 -0.00001 -0.00013 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00010 0.00000 -0.00010 -0.00005 -0.00018 0.00004 -0.00009 0.00011 0.00017 0.00002 0.00007 -0.00002 -0.00008 -0.00003 -0.00009 -0.00005 -0.00014 0.00007 -0.00002 -0.00017 -0.00018 -0.00006 -0.00008 0.00016 0.00018 0.00024 0.00026 0.00002 -0.00004 0.00014 -0.00002 -0.00003 0.00001 0.00001 0.00008 0.00000 -0.00004 0.00007 -0.00006 0.00002 -0.00003 -0.00007 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00015 -0.00008 -0.00001 -0.00004 -0.00007 0.00006 0.00000 -0.00001 -0.00014 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00010 -0.00009 -0.00001 0.00002 -0.00011 0.00009 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 -0.00007 -0.00001 0.00007 -0.00004 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00004 0.00003 -0.00128 -0.00128 -0.00132 0.00067 0.00062 0.00080 0.00075 0.00074 0.00069 0.00084 0.00075 0.00013 0.00032 -0.00001 0.00005 -0.00009 -0.00003 0.00008 -0.00005 0.00017 0.00004 0.00012 0.00005 0.00003 -0.00004 -0.00001 -0.00004 -0.00008 -0.00011 -0.00010 0.00001 -0.00004 0.00007 -0.00021 -0.00008 -0.00015 -0.00002 0.00019 0.00004 0.00013 -0.00001 -0.00004 0.00010 -0.00001 0.00013 -0.00017 -0.00008 -0.00011 -0.00001 0.00033 0.00014 0.00023 0.00004 -0.00016 0.00003 -0.00024 -0.00006 -0.00007 -0.00025 -0.00001 -0.00039 -0.00001 -0.00017 0.00003 0.00025 0.00002 0.00019 0.00003 -0.00018 0.00007 -0.00017 -0.00006 0.00024 0.00002 -0.00014 0.00002 0.00002 0.00012 0.00004 0.00003 0.00002 -0.00009 0.00001 -0.00008 -0.00004 0.00000 0.00036 -0.00026 0.00018 0.00007 -0.00024 -0.00007 0.00001 0.00006 -0.00004 -0.00008 0.00012 0.00040 -0.00029 -0.00012 0.00013 -0.00019 0.00007 0.00005 -0.00015 0.00010 0.00004 -0.00036 0.00032 0.00013 0.00007 -0.00020 -0.00001 0.00025 -0.00024 0.00000 0.00023 -0.00024 -0.00025 0.00007 0.00018 -0.00196 -0.00190 -0.00158 0.00240 0.00227 0.00250 0.00236 0.00259 0.00245 0.00030 0.00030 0.00090 0.00110 0.00007 0.00013 0.00002 0.00008 0.00000 -0.00001 0.00006 0.00005 0.00008 -0.00011 0.00002 -0.00016 -0.00004 -0.00006 -0.00010 -0.00012 -0.00009 -0.00010 -0.00003 -0.00004 -0.00026 -0.00025 -0.00011 -0.00011 0.00030 0.00021 0.00014 0.00006 -0.00006 0.00002 -0.00004 0.00004 -0.00023 -0.00022 -0.00003 -0.00003 0.00017 -0.00004 0.00017 -0.00004 0.00000 0.00021 0.00000 0.00020 3.51887 3.05938 3.05925 3.52296 1.89287 2.65965 1.86496 2.62720 1.87911 2.74680 2.70047 2.71158 2.71185 2.70412 2.62492 2.68234 2.07008 2.63770 2.06968 2.06655 2.62455 2.07275 2.63005 2.06725 2.72557 1.89339 1.88306 1.68025 2.10265 1.92382 1.93211 1.87150 1.96876 1.90693 2.08061 2.08415 2.11842 2.08072 2.08232 2.12012 2.05217 2.05811 2.17281 2.06441 2.11330 2.10536 2.11760 2.07625 2.08934 2.05020 2.10166 2.13117 2.08840 2.08339 2.11140 2.10093 2.10642 2.07583 2.20146 1.96559 2.11613 2.10641 2.08234 2.09443 1.25148 -1.05326 -3.04560 -1.64344 1.51186 0.31757 -2.81031 2.68787 -0.44001 -0.00180 3.13967 3.13983 -0.00158 0.00736 -3.14072 -3.13635 -0.00126 -0.00597 -3.13121 3.13779 0.01256 0.00032 3.14135 3.13974 -0.00242 -0.00665 3.13630 3.14158 0.00135 0.00141 -3.13989 3.13636 -0.00494 -3.12295 0.00236 0.00394 3.12925 3.12377 0.00044 -0.00307 -3.12641 0.00437 3.12738 -3.13859 -0.01558 -3.14125 0.00047 0.00092 -3.14054 3.14115 -0.00063 -0.00074 3.14067 -0.00040 3.14137 3.14108 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000026 0.007150 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.635893e-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 R21 R22 R23 R24 R25 1 1 1 1 2 3 3 4 4 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 2 5 6 9 22 15 23 16 24 8 10 13 11 14 10 12 17 12 18 19 15 20 16 21 16 1.8621 1.6191 1.6189 1.8645 1.0017 1.4075 0.9869 1.3901 0.9944 1.4534 1.429 1.435 1.435 1.431 1.3891 1.4193 1.0954 1.3959 1.0952 1.0936 1.3888 1.0968 1.3917 1.0939 1.4424 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A35 A36 A37 A38 A39 2 2 2 5 5 6 1 15 16 8 8 10 7 7 11 1 1 10 7 7 9 8 8 12 9 9 11 7 7 15 8 8 16 3 3 13 4 4 14 1 1 1 1 1 1 2 3 4 7 7 7 8 8 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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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 6 9 2 2 5 5 6 6 23 23 24 24 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 11 11 1 1 12 12 1 1 10 10 8 8 18 18 7 7 20 20 8 8 21 21 3 3 13 1 1 1 1 1 1 1 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 2 2 2 9 9 9 9 9 9 15 15 16 16 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 22 22 22 10 12 10 12 10 12 13 16 14 15 11 14 11 14 9 17 9 17 15 20 15 20 12 18 12 18 16 21 16 21 7 17 7 17 11 19 11 19 9 19 9 19 3 16 3 16 4 15 4 15 4 14 4 71.8166 -60.2382 -174.4098 -94.3002 86.4935 18.0525 -161.1538 153.8552 -25.3511 -0.1201 179.8731 179.8478 -0.1537 0.4178 -179.9577 -179.7008 -0.0763 -0.3424 -179.4045 179.7786 0.7165 0.0139 179.9922 179.8927 -0.129 -0.3789 179.7002 180.0049 0.0841 0.0861 -179.8967 179.7019 -0.2809 -178.9169 0.1498 0.2322 179.2989 178.962 0.013 -0.1842 -179.1332 0.2542 179.1846 -179.8256 -0.8951 -179.9675 0.0397 0.0546 -179.9382 179.9649 -0.0336 -0.052 179.9495 -0.0229 179.9757 179.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 232.16899999999987 AuxInfo=1/0/N:11,12,10,14,13,8,7,9,16,15,4,3,2,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24SOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;s7;s1;s7s9;s8;s9s11;s7;s8;s3s13;s4s14s15;s10;s11;s12;s13;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634898 0.000000 7.553957 8.088703 0.000000 8.109811 8.679167 2.776894 0.000000 1.455606 2.485912 7.482595 8.486976 0.000000 1.454470 2.503127 8.598540 8.816941 2.528577 0.000000 4.038522 4.720697 3.669690 4.170887 4.334183 4.978239 0.000000 4.554953 5.227898 4.170877 3.669613 5.192334 5.169358 1.415219 0.000000 1.746280 2.687201 6.078597 6.388430 2.595699 2.577801 2.433030 2.808673 0.000000 2.726273 3.493053 4.831091 5.575147 2.947837 3.830515 1.404390 2.432827 1.395383 0.000000 4.022307 4.705933 5.575191 4.830880 4.980020 4.300696 2.433008 1.404440 2.414138 2.788760 0.000000 2.723022 3.490501 6.388466 6.078303 3.844280 2.924713 2.808756 2.432877 1.391738 2.414163 1.395245 0.000000 5.173788 5.775731 2.380956 3.662321 5.180304 6.236906 1.404379 2.432844 3.724170 2.450138 3.712162 4.213063 0.000000 5.959228 6.580366 3.662398 2.380940 6.553191 6.536035 2.432909 1.404354 4.212958 3.712057 2.449944 3.723862 2.788715 0.000000 6.437951 7.016900 1.362372 2.391794 6.540085 7.399693 2.432811 2.808551 4.865783 3.723956 4.212921 5.060798 1.395175 2.414098 0.000000 6.768387 7.361978 2.391866 1.362339 7.128249 7.527415 2.808594 2.432741 5.060817 4.212911 3.723811 4.865563 2.414070 1.395172 1.391785 0.000000 2.870787 3.538202 4.952964 6.190173 2.575533 4.172865 2.156320 3.417030 2.157053 1.088213 3.876954 3.400427 2.680472 4.585891 4.070457 4.845455 0.000000 4.866198 5.485500 6.208797 4.976161 5.931929 4.902188 3.425609 2.169945 3.391542 3.876670 1.088095 2.143184 4.598608 2.702208 4.863437 4.091822 4.964845 0.000000 2.889287 3.555886 7.453359 6.967485 4.202854 2.578157 3.894831 3.405779 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74092 1.22756 0.97487 1.00651 1.16583 0.35598 1.80075 1.80120 1.79686 0.20776 0.20676 0.20887 0.76469 0.77073 0.70915 0.43717 0.23558 0.41311 1.13234 0.85942 0.93945 0.94455 1.23332 1.21966 1.01200 0.50678 0.44052 0.29545 1.13225 0.85945 0.94925 0.88827 1.01570 1.17301 1.29184 0.19793 0.39691 0.49024 1.13226 0.85945 0.94950 0.88834 1.01173 1.18082 1.28742 0.21624 0.38116 0.48649 1.13255 0.85904 0.95988 1.00955 1.24233 0.98964 1.17274 0.46877 0.29268 0.41608 1.13258 0.85899 0.96460 1.01552 1.18253 1.06554 1.14739 0.40904 0.34433 0.40343 1.17425 0.81377 0.75721 0.38331 0.93352 0.92910 0.79365 -0.12679 -0.33714 0.20265 1.17428 0.81378 0.76027 0.38709 0.93908 0.93080 0.78054 -0.11847 -0.35604 0.19999 1.17421 0.81388 0.74454 0.57050 0.86118 0.95297 0.86562 -0.05553 0.05501 0.25973 1.17432 0.81389 0.74946 0.57278 0.92037 0.96039 0.75277 -0.00112 0.23514 0.22550 1.17434 0.81398 0.75309 0.54966 0.92321 0.94820 0.76032 0.07414 0.17673 0.24184 1.17433 0.81401 0.75072 0.54320 0.95326 0.92669 0.75662 0.05767 0.04946 0.21141 1.17427 0.81400 0.74595 0.56254 0.90691 0.95344 0.79301 0.16445 0.19601 0.24136 1.17427 0.81400 0.74561 0.56074 0.91587 0.94271 0.79568 0.13278 0.21870 0.24291 1.17428 0.81395 0.76937 0.27783 0.88617 0.86050 0.85231 0.01768 0.01566 0.21128 1.17429 0.81393 0.77007 0.28314 0.80082 0.94780 0.84727 0.00428 0.02849 0.21055 0.51340 0.19691 0.51785 0.22309 0.51217 0.20230 0.51287 0.21575 0.51291 0.21661 0.47056 0.13162 0.49697 0.16419 0.49691 0.16443 8.3918 -0.1567 -2.5972 8.7860 -110.3825 -98.4612 -101.1534 -3.1702 7.9277 3.4968 -7.0501 4.8712 2.1790 -3.1702 7.9277 3.4968 361.3824 38.4863 -5.9349 21.9519 -32.0111 -27.6987 26.9930 -6.2333 -8.3856 -19.7681 -5098.6802 -842.6151 -203.6694 -197.8803 39.3537 -15.8500 9.5947 15.5990 16.4786 -1129.3830 -918.1357 -188.6092 14.1845 45.4499 13.0871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.16899999999987 AuxInfo=1/0/N:11,12,10,14,13,8,7,9,16,15,4,3,2,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24SOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;s7;s1;s7s9;s8;s9s11;s7;s8;s3s13;s4s14s15;s10;s11;s12;s13;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862142 0.000000 7.779393 8.246720 0.000000 8.265706 8.705642 2.665260 0.000000 1.619084 2.828536 7.775614 8.742202 0.000000 1.618893 2.817998 8.983740 9.140342 2.810831 0.000000 4.129458 4.749365 3.776226 4.236870 4.521442 5.248443 0.000000 4.661129 5.218544 4.235480 3.726357 5.436234 5.441087 1.453439 0.000000 1.864475 2.775366 6.184222 6.428418 2.860600 2.869243 2.419134 2.796772 0.000000 2.793244 3.554150 4.987318 5.665751 3.109605 4.079514 1.429011 2.486360 1.389080 0.000000 4.117111 4.670891 5.670267 4.917793 5.245321 4.542852 2.491592 1.435016 2.406326 2.851418 0.000000 2.823170 3.490473 6.521801 6.168341 4.126371 3.171203 2.871268 2.467925 1.419305 2.485418 1.395884 0.000000 5.287317 5.841495 2.493033 3.720512 5.347184 6.529559 1.434999 2.494044 3.745317 2.497291 3.799240 4.306010 0.000000 6.092053 6.579618 3.667630 2.417654 6.817142 6.829555 2.489370 1.431048 4.227719 3.788987 2.500230 3.778581 2.858771 0.000000 6.536477 7.037680 1.407520 2.444515 6.705635 7.674694 2.441247 2.836407 4.860027 3.755572 4.271134 5.121129 1.388792 2.454439 0.000000 6.890480 7.368427 2.371139 1.390123 7.356312 7.815174 2.847144 2.449297 5.065940 4.275854 3.767746 4.917203 2.467390 1.391750 1.442357 0.000000 2.898077 3.639075 5.174839 6.311480 2.633111 4.371656 2.204295 3.490166 2.163278 1.095429 3.946314 3.468393 2.756852 4.688233 4.137294 4.945148 0.000000 4.982417 5.451084 6.261169 5.039827 6.222728 5.152269 3.480450 2.186590 3.407572 3.946618 1.095216 2.159427 4.676681 2.725151 4.909615 4.110751 5.041516 0.000000 2.932652 3.517121 7.599449 7.095876 4.437738 2.735187 3.964107 3.470792 2.186971 3.460623 2.183163 1.093557 5.399011 4.680024 6.195159 5.903027 4.347343 2.519700 0.000000 5.363051 5.909939 2.790378 4.610596 5.104122 6.738874 2.192242 3.486447 4.108219 2.729638 4.680137 4.950080 1.096831 3.955601 2.167997 3.467490 2.532394 5.634118 6.020950 0.000000 6.724805 7.171037 4.517648 2.641781 7.609634 7.269383 3.488551 2.200431 4.885182 4.681863 2.752834 4.143565 3.952466 1.093933 3.442387 2.146523 5.651493 2.521442 4.868743 5.049285 0.000000 2.361183 1.001666 9.188353 9.705340 3.081502 2.979997 5.713713 6.203105 3.668872 4.462318 5.599794 4.356687 6.775877 7.572955 8.002449 8.364531 4.426192 6.335273 4.224915 6.770776 8.148553 0.000000 7.796344 8.262788 0.986877 3.651824 7.596869 9.096149 4.034977 4.777988 6.352313 5.050972 6.198290 6.887713 2.617443 4.441821 2.007854 3.243379 5.025625 6.901504 7.980109 2.501426 5.370852 9.159861 0.000000 8.761011 9.199069 2.111283 0.994369 9.081781 9.741620 4.643794 4.407259 6.970819 6.053248 5.701648 6.875127 3.829877 3.234077 2.445233 1.957987 6.555887 5.930170 7.854079 4.542292 3.605915 10.190386 3.063717 0.000000 1.2688010 0.2172601 0.1951956 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= 178 178 178 179 179 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5933 LenP2D= 19671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1158.20804629495 -1158.40316098153 -0.195114686577 -1158.61091036060 -0.207749379072 -1156.95756979651 1.653340564084 -1158.60174978485 -1.644179988339 -1158.74802554571 -0.146275760857 -1158.78167032270 -0.033644776991 -1158.78689834122 -0.005228018520 -1158.78746705501 -0.000568713784 -1158.78750358230 -0.000036527298 -1158.78750561474 -0.000002032432 -1158.78742134070 0.000084274032 -1158.78742094433 0.000000396375 -1158.78742158966 -0.000000645328 -1158.78742164727 -0.000000057612 -1158.78742166178 -0.000000014511 -1158.78742166226 -0.000000000479 -1158.78742166239 -0.000000000134 -1158.78742166242 -0.000000000024 -1158.78742166240 0.000000000020 -1158.78742166 20 1.156563639415e+03 -5.128539171270e+03 1.611729961536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30160749e+00 -6.16526690e-02 -1.02182670e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.072935188 0.019133029 -0.029202117 -0.026501881 0.005120951 -0.083883004 0.011534870 -0.029010104 -0.006817978 0.022492016 0.020727777 0.006093457 -0.008303149 -0.156762795 0.066810763 -0.092483486 0.121383146 0.055276704 -0.002588119 -0.009346842 -0.000436959 0.007117947 0.012511466 0.001071086 0.051300850 -0.007161503 -0.006747237 -0.019213367 -0.008185657 -0.002099683 -0.019606225 0.008602896 0.000551662 0.007191446 0.030188444 -0.002047325 0.014766295 -0.012573444 -0.001571975 0.017836124 0.003750586 0.001174782 -0.041628716 -0.017112810 0.002811235 -0.029178231 0.033350292 -0.002079595 -0.002114110 -0.005397471 0.002097126 0.002378579 0.004088027 0.000013026 -0.006523332 0.001323434 0.001282732 0.000736502 -0.004074094 0.000859346 0.002316110 0.003323052 -0.000516882 0.000748713 -0.005046593 -0.002480648 0.019038205 -0.002009633 0.010591224 0.017747771 -0.006822155 -0.010749739 0.156762795 0.033847537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1158.88432008104 -1158.88447949123 -0.000159410190 -1158.88446690391 0.000012587318 -1158.88448128612 -0.000014382208 -1158.88453203331 -0.000050747194 -1158.88452832627 0.000003707038 -1158.88453236593 -0.000004039656 -1158.88453241825 -0.000000052320 -1158.88453247250 -0.000000054251 -1158.88453250095 -0.000000028452 -1158.88453250230 -0.000000001352 -1158.88453250236 -0.000000000052 -1158.88453250237 -0.000000000015 -1158.88453250 13 1.154404563741e+03 -5.042125291061e+03 1.570597648990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.319419 -18.837080 -18.812929 -18.801002 -18.783501 -18.783433 -10.004299 -9.997139 -9.970727 -9.951446 -9.947974 -9.945305 -9.941192 -9.939715 -9.934637 -9.928674 -7.909943 -5.929545 -5.928605 -5.927066 -1.019128 -1.002136 -0.988522 -0.916313 -0.899140 -0.829424 -0.784934 -0.736870 -0.715787 -0.691470 -0.651677 -0.618792 -0.578856 -0.577165 -0.535835 -0.525048 -0.500534 -0.475685 -0.462795 -0.450016 -0.437124 -0.428440 -0.411646 -0.410121 -0.407984 -0.391180 -0.375772 -0.366454 -0.364171 -0.346629 -0.341963 -0.340661 -0.322040 -0.297974 -0.285301 -0.280640 -0.273347 -0.262543 -0.257287 -0.245412 -0.224324 -0.215418 -0.120220 -0.097207 -0.075998 -0.043796 -0.034673 -0.012905 -0.001403 0.012954 0.035447 0.048117 0.050143 0.079347 0.095435 0.100846 0.103986 0.133386 0.143256 0.146027 0.158719 0.161370 0.197142 0.212023 0.220447 0.231008 0.237731 0.264595 0.273265 0.280279 0.283698 0.300105 0.318611 0.323469 0.330182 0.335851 0.338580 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2.505528 2.581196 2.679924 2.775726 2.868466 1.533663 1.668582 1.663068 1.933501 1.764653 2.334841 1.741081 1.693036 1.774736 1.628126 1.640836 1.770224 2.278561 1.480224 1.708233 1.831952 1.344632 2.405178 1.272415 1.245239 1.670979 1.885037 1.956456 1.463377 2.062661 1.903012 1.750963 1.913437 1.412002 2.066159 1.453490 2.223783 2.215973 2.336497 2.475354 1.665442 1.563008 3.231975 1.908851 2.036047 2.118508 1.935678 1.664540 2.724497 3.014422 2.053925 1.753903 1.509378 1.611941 1.317268 1.367545 1.774683 1.915813 1.353741 1.723533 1.996496 1.838014 1.242824 1.266015 1.283516 1.413985 1.283480 1.926197 1.357271 1.491610 1.217563 2.103058 1.975712 1.589473 1.753619 1.790935 1.877398 1.612429 2.095548 1.806980 1.779271 1.721345 2.253030 1.656175 1.981957 2.320434 2.051907 2.162755 2.029659 2.201947 2.395512 1.658686 2.707419 2.395902 2.123386 2.120831 2.335555 2.627266 2.302789 2.400446 2.509897 2.556577 2.769152 3.002590 2.585911 2.829471 2.897838 2.382086 2.447871 2.569373 2.431856 2.578002 2.392835 2.532101 2.529339 2.477741 2.800610 2.773748 2.870297 3.077066 2.665893 2.663689 2.760482 2.989381 3.063110 2.853131 2.855731 3.051077 3.020546 3.054278 2.950991 2.774801 2.816268 2.841772 2.916680 3.226717 3.971540 3.109812 3.068597 4.557894 3.038034 4.804941 4.973608 5.094480 13.805580 13.878593 13.877151 29.717930 57.409646 57.406069 57.414449 57.400342 57.401089 57.405662 57.405808 57.397049 57.392392 57.378291 105.861222 105.855618 105.852873 105.846375 105.844929 495.332460 1.154404563741D+03 PT4149.399S 2017-05-30T16:31:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O C C C C C C C C C C H H H H H H H H 1.175697 -0.583497 -0.394846 -0.393414 -0.543252 -0.523952 0.476463 0.488670 -0.242100 -0.403491 -0.415508 -0.237374 -0.551945 -0.543260 0.120976 0.119364 0.289686 0.259054 0.285529 0.271385 0.270480 0.397823 0.338844 0.338666 0.00000 -18.78343 -10.00430 -9.99714 -9.97073 -9.95145 -9.94797 -9.94531 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74107 1.22732 0.97822 1.00467 1.16233 0.54813 1.79833 1.79674 1.79478 0.20882 0.20781 0.21026 0.71767 0.71047 0.65784 0.48555 0.28674 0.47769 1.13266 0.85919 0.96522 0.95982 1.07276 1.31870 0.94415 0.36756 0.56858 0.37987 1.13224 0.85955 0.93965 0.90062 1.12499 1.02222 1.32200 0.39303 0.25009 0.53578 1.13229 0.85945 0.94898 0.89836 0.98580 1.17227 1.30023 0.22359 0.37772 0.51696 1.13288 0.85886 0.98389 1.01151 1.24395 0.86979 1.14330 0.50283 0.31108 0.44983 1.13289 0.85886 0.98402 1.01238 1.10159 1.01295 1.14119 0.42911 0.38469 0.44749 1.17433 0.81385 0.75305 0.44374 0.91180 0.90883 0.79117 -0.11289 -0.33499 0.20553 1.17436 0.81386 0.75621 0.44633 0.92443 0.90792 0.77226 -0.09514 -0.34859 0.20484 1.17441 0.81388 0.74861 0.60291 0.78311 0.93446 0.86632 -0.06619 -0.03043 0.25653 1.17434 0.81392 0.75059 0.58658 0.90761 0.96043 0.75608 0.01830 0.22091 0.21768 1.17437 0.81401 0.75341 0.55901 0.91180 0.94069 0.76089 0.06439 0.17634 0.24428 1.17436 0.81406 0.75226 0.55117 0.95216 0.90562 0.76263 0.09230 0.03041 0.21578 1.17427 0.81406 0.74043 0.56441 0.90087 0.93325 0.81503 0.13842 0.19953 0.26995 1.17428 0.81404 0.74504 0.56619 0.90391 0.94196 0.79870 0.13408 0.20767 0.25072 1.17439 0.81396 0.76757 0.32325 0.84102 0.86455 0.84062 0.00478 -0.01577 0.21533 1.17441 0.81395 0.77222 0.32888 0.80525 0.92087 0.81921 -0.00781 0.01703 0.19978 0.50660 0.20355 0.51386 0.22907 0.50752 0.20991 0.51127 0.24299 0.50951 0.21976 0.47448 0.14464 0.47569 0.14058 0.46993 0.13758 Mulliken charges: 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 S O O O O O C C C C C C C C C C H H H H H H H H 0.985545 -0.568518 -0.480171 -0.415649 -0.507910 -0.505165 0.445581 0.443513 -0.083608 -0.406441 -0.399195 -0.250738 -0.550227 -0.536589 0.170302 0.156206 0.289846 0.257079 0.282569 0.245732 0.270728 0.380885 0.383735 0.392490 0.00000 2.02440914e+00 -6.63042179e-01 -4.77906045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1455 -1.6853 -1.2147 5.5491 -104.2957 -89.3662 -106.1533 -14.2320 10.9793 0.7186 -4.3573 10.5722 -6.2149 -14.2320 10.9793 0.7186 122.2993 4.6222 5.5261 62.6672 -58.5797 -55.8775 18.1936 -0.3050 -4.0760 -11.5666 -5113.9487 -801.7001 -261.1056 -239.3655 335.4588 -280.8874 16.2101 -2.8698 24.1445 -1046.4401 -932.3203 -214.9271 48.4805 29.4608 -31.2677 0 -1158.8845325 9.538E-9 5.672E-5 -3.2395638,7.8601623,-4.6205985,-10.5811566,8.162839,0.5342534 C01 [X(C10H8O5S1)] 2.0244091 -0.6630422 -0.477906 @ 0.000126624 -0.000149661 0.000050387 -0.000018486 0.000027347 -0.000015418 -0.000034582 0.000017102 0.000013124 0.000091948 0.000074618 0.000019526 -0.000012418 0.000147079 -0.000032498 -0.000042023 0.000046126 0.000002561 0.000061655 -0.000099368 0.000009138 0.000081481 0.000054955 -0.000000969 -0.000081999 -0.000161168 0.000005880 -0.000030822 0.000070605 -0.000008663 -0.000080739 -0.000018672 -0.000005886 0.000078851 0.000115876 0.000007651 -0.000090652 0.000054360 -0.000012835 -0.000058589 0.000002751 -0.000002970 0.000110616 0.000002789 0.000003134 -0.000126032 -0.000103805 -0.000004046 0.000009081 -0.000004355 0.000003531 0.000019005 0.000002187 0.000000484 -0.000016002 -0.000014812 0.000001997 0.000006262 -0.000011752 0.000001649 0.000027049 -0.000004239 -0.000001899 -0.000002415 0.000004002 -0.000013177 -0.000007143 -0.000024238 0.000000181 -0.000010672 -0.000027726 -0.000020884 232.16899999999987 AuxInfo=1/0/N:11,12,10,14,13,8,7,9,16,15,4,3,2,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24SOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;s7;s1;s7s9;s8;s9s11;s7;s8;s3s13;s4s14s15;s10;s11;s12;s13;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000066702 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.16899999999987 0 1 AuxInfo=1/0/N:11,12,10,14,13,8,7,9,16,15,4,3,2,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24SOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;s7;s1;s7s9;s8;s9s11;s7;s8;s3s13;s4s14s15;s10;s11;s12;s13;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19021.inp" -scrdir="/scratch/" chk=000066702-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000185 0.000070 0.021870 0.005318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.222280e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.2385319914 184 428 184 62 62 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 24 24 24 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 0 0 0 232.16899999999987 AuxInfo=1/0/N:11,12,10,14,13,8,7,9,16,15,4,3,2,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24SOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;s7;s1;s7s9;s8;s9s11;s7;s8;s3s13;s4s14s15;s10;s11;s12;s13;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862143 0.000000 7.779393 8.246721 0.000000 8.265705 8.705642 2.665260 0.000000 1.619084 2.828535 7.775614 8.742202 0.000000 1.618893 2.817998 8.983741 9.140342 2.810831 0.000000 4.129458 4.749365 3.776227 4.236870 4.521442 5.248443 0.000000 4.661128 5.218545 4.235480 3.726357 5.436233 5.441088 1.453440 0.000000 1.864474 2.775365 6.184223 6.428418 2.860599 2.869243 2.419134 2.796772 0.000000 2.793243 3.554151 4.987318 5.665751 3.109605 4.079515 1.429011 2.486360 1.389080 0.000000 4.117111 4.670891 5.670267 4.917793 5.245320 4.542852 2.491592 1.435016 2.406326 2.851418 0.000000 2.823170 3.490473 6.521802 6.168341 4.126371 3.171203 2.871269 2.467925 1.419304 2.485419 1.395884 0.000000 5.287317 5.841496 2.493033 3.720512 5.347185 6.529560 1.434999 2.494044 3.745318 2.497291 3.799240 4.306010 0.000000 6.092052 6.579618 3.667630 2.417654 6.817141 6.829555 2.489370 1.431048 4.227719 3.788987 2.500230 3.778581 2.858771 0.000000 6.536477 7.037681 1.407520 2.444514 6.705635 7.674695 2.441248 2.836407 4.860028 3.755573 4.271134 5.121129 1.388792 2.454439 0.000000 6.890480 7.368428 2.371139 1.390123 7.356312 7.815175 2.847144 2.449297 5.065941 4.275854 3.767746 4.917203 2.467389 1.391750 1.442357 0.000000 2.898077 3.639074 5.174840 6.311481 2.633111 4.371656 2.204295 3.490167 2.163278 1.095429 3.946314 3.468393 2.756852 4.688234 4.137295 4.945148 0.000000 4.982417 5.451085 6.261169 5.039827 6.222728 5.152270 3.480451 2.186591 3.407572 3.946619 1.095217 2.159427 4.676681 2.725151 4.909615 4.110752 5.041516 0.000000 2.932652 3.517122 7.599450 7.095876 4.437738 2.735187 3.964107 3.470792 2.186970 3.460624 2.183163 1.093557 5.399011 4.680023 6.195159 5.903027 4.347343 2.519700 0.000000 5.363051 5.909939 2.790378 4.610596 5.104122 6.738874 2.192242 3.486447 4.108220 2.729638 4.680137 4.950080 1.096831 3.955601 2.167998 3.467490 2.532394 5.634119 6.020950 0.000000 6.724805 7.171038 4.517648 2.641780 7.609634 7.269384 3.488552 2.200431 4.885183 4.681863 2.752835 4.143565 3.952466 1.093933 3.442387 2.146524 5.651494 2.521442 4.868744 5.049285 0.000000 2.361184 1.001666 9.188353 9.705340 3.081502 2.979998 5.713713 6.203105 3.668872 4.462318 5.599794 4.356687 6.775877 7.572955 8.002449 8.364531 4.426191 6.335273 4.224915 6.770776 8.148553 0.000000 7.796344 8.262788 0.986877 3.651825 7.596869 9.096150 4.034977 4.777988 6.352314 5.050972 6.198291 6.887714 2.617443 4.441822 2.007855 3.243379 5.025626 6.901505 7.980110 2.501426 5.370853 9.159861 0.000000 8.761011 9.199070 2.111284 0.994369 9.081781 9.741621 4.643795 4.407259 6.970820 6.053248 5.701648 6.875127 3.829876 3.234077 2.445233 1.957987 6.555887 5.930170 7.854079 4.542293 3.605915 10.190386 3.063717 0.000000 C10H8O5S 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 0 0 0 232.16899999999987 AuxInfo=1/0/N:11,12,10,14,13,8,7,9,16,15,4,3,2,5,6,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:24SOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;s7;s1;s7s9;s8;s9s11;s7;s8;s3s13;s4s14s15;s10;s11;s12;s13;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2688010 0.2172601 0.1951956 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= 6786 NPrTT= 34812 LenC2= 5933 LenP2D= 19671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1158.27258805164 -1158.03870055832 0.233887493316 -1158.28740331298 -0.248702754663 -1157.72664535604 0.560757956948 -1158.86678095524 -1.140135599206 -1158.84273963032 0.024041324924 -1158.82699424262 0.015745387693 -1158.88274707838 -0.055752835756 -1158.88447957188 -0.001732493498 -1158.88456058578 -0.000081013903 -1158.88457174935 -0.000011163574 -1158.88457609482 -0.000004345466 -1158.88457139432 0.000004700502 -1158.88457654476 -0.000005150444 -1158.88457658051 -0.000000035745 -1158.88457667886 -0.000000098347 -1158.88457668882 -0.000000009970 -1158.88457669311 -0.000000004281 -1158.88457669329 -0.000000000185 -1158.88457669329 0.000000000000 -1158.88457669329 -0.000000000004 -1158.88457669 21 1.154404231276e+03 -5.042124578000e+03 1.570597238039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021777. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.01D-14 1.33D-09 XBig12= 8.58D+02 1.50D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.01D-14 1.33D-09 XBig12= 2.57D+02 4.59D+00. 72 vectors produced by pass 2 Test12= 1.01D-14 1.33D-09 XBig12= 1.25D+00 2.32D-01. 72 vectors produced by pass 3 Test12= 1.01D-14 1.33D-09 XBig12= 2.30D-03 9.48D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.33D-09 XBig12= 6.19D-07 8.44D-05. 18 vectors produced by pass 5 Test12= 1.01D-14 1.33D-09 XBig12= 7.19D-11 1.52D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.33D-09 XBig12= 1.79D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.45D-15 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.724 10.064 151.758 -1.017 0.271 76.824 551.064 45.660 386.050 -18.911 2.974 164.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.100S 2017-05-30T16:35:51.000+02:00 -88.31942 -18.83708 -18.81293 -18.80101 -18.78350 -18.78344 -10.00430 -9.99715 -9.97074 -9.95146 -9.94798 -9.94531 -9.94120 -9.93972 -9.93464 -9.92868 -7.90995 -5.92955 -5.92861 -5.92707 -1.01913 -1.00214 -0.98852 -0.91632 -0.89914 -0.82943 -0.78494 -0.73687 -0.71579 -0.69147 -0.65168 -0.61879 -0.57886 -0.57717 -0.53584 -0.52505 -0.50054 -0.47569 -0.46280 -0.45002 -0.43713 -0.42844 -0.41165 -0.41013 -0.40798 -0.39118 -0.37577 -0.36646 -0.36418 -0.34663 -0.34196 -0.34066 -0.32204 -0.29798 -0.28530 -0.28064 -0.27335 -0.26255 -0.25729 -0.24541 -0.22432 -0.21542 -0.12022 -0.09721 -0.07600 -0.04380 -0.03468 -0.01291 -0.00141 0.01295 0.03544 0.04811 0.05014 0.07934 0.09541 0.10084 0.10398 0.13337 0.14325 0.14602 0.15871 0.16136 0.19713 0.21201 0.22045 0.23098 0.23764 0.26458 0.27319 0.28028 0.28367 0.30014 0.31861 0.32344 0.33011 0.33582 0.33858 0.34318 0.35341 0.36581 0.37781 0.37938 0.38669 0.39008 0.39885 0.40081 0.40798 0.41518 0.43000 0.43776 0.46040 0.49217 0.49547 0.51244 0.51310 0.53184 0.53781 0.54593 0.57856 0.58767 0.60356 0.60845 0.61444 0.62386 0.62961 0.64501 0.66451 0.70126 0.72189 0.72617 0.73631 0.74069 0.76317 0.77437 0.78313 0.79435 0.80694 0.82117 0.84914 0.86530 0.86795 0.88435 0.92154 0.94976 0.95188 0.96317 0.99905 1.00814 1.04284 1.04798 1.07010 1.08999 1.10107 1.16211 1.20749 1.27993 1.29176 1.32632 1.34986 1.39274 1.41300 1.59079 1.67665 1.72994 5.01025 5.05041 5.08476 7.31560 22.21578 22.42272 22.52193 22.55132 22.55686 22.66070 22.67783 22.71522 22.73416 22.76324 41.35449 41.41056 41.44989 41.47315 41.50485 191.54957 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 22 23 24 S O O O O O C C C C C C C C C C H H H H H H H H 0.985596 -0.568542 -0.480169 -0.415659 -0.507908 -0.505170 0.445600 0.443583 -0.083748 -0.406388 -0.399251 -0.250774 -0.550310 -0.536659 0.170285 0.156320 0.289872 0.257099 0.282600 0.245755 0.270760 0.380890 0.383732 0.392485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O C C C C C C C C C C 0.985596 -0.187652 -0.096437 -0.023174 -0.507908 -0.505170 0.445600 0.443583 -0.083748 -0.116516 -0.142152 0.031826 -0.304555 -0.265898 0.170285 0.156320 0.00000 -1.98646114e+00 -7.31158612e-01 5.34512682e-01 2.68724323e+02 1.00638079e+01 1.51758352e+02 -1.01697587e+00 2.70537483e-01 7.68239922e+01 -3.3343 0.0011 0.0020 0.0024 8.5521 9.1759 28.7510 58.0450 103.3165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4701 57.9957 103.3122 124.8315 131.8133 165.6528 201.4589 223.2059 233.4789 290.9625 293.3677 299.2566 317.3905 332.7509 363.0586 382.7533 405.4275 421.7191 426.2286 478.9602 485.2723 509.0624 537.7047 584.9749 603.5968 630.1270 694.3160 698.4536 740.7270 764.0663 817.9261 829.4770 833.1856 835.3612 892.6304 902.6909 920.9760 965.0551 975.6323 1047.2874 1057.4941 1078.1946 1133.7647 1168.1970 1173.7783 1203.9640 1257.7313 1267.1208 1282.2967 1351.1194 1422.8246 1429.4570 1443.2396 1488.6617 1524.5252 1596.2061 1604.4169 1647.4323 3129.7738 3145.0664 3147.7646 3165.8452 3173.1274 3479.3789 3516.5736 3622.0629 7.1618 7.6105 8.4588 4.7209 7.4507 1.7421 6.7395 6.0260 4.1299 5.5924 5.3999 4.3300 1.8290 2.1264 8.0511 6.2971 9.3911 3.3695 5.9561 2.9220 7.3776 1.1112 10.1969 5.1031 5.0812 6.9973 6.3688 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