Gaussian 09 GINC-KIMIK2021 CBGUSER 000236381 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.2028999999999 0 1 AuxInfo=1/0/N:16,13,14,12,10,11,9,15,5,6,4,7,8,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28SOO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s2s3s4;s7;s6;s6;s9;s10;s11;s1s12;s13s14;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13805.inp" -scrdir="/scratch/" chk=000236381.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000236381 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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 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 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 15 8 28 8 5 7 8 17 6 18 19 10 11 9 12 20 13 21 14 22 15 23 16 24 16 25 26 27 1.7466 1.7398 1.3755 0.9949 1.2061 1.5471 1.4849 1.5235 1.1287 1.5046 1.1115 1.1106 1.4026 1.4034 1.3642 1.4446 1.0848 1.3976 1.0891 1.3973 1.0881 1.3608 1.0823 1.3984 1.0889 1.3986 1.0888 1.076 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 7 8 5 5 5 7 7 8 4 4 4 6 6 18 5 5 10 1 1 4 2 2 3 7 7 12 6 6 13 6 6 14 9 9 15 10 10 16 11 11 16 1 1 12 13 13 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 28 7 8 17 8 17 17 6 18 19 18 19 19 10 11 11 4 9 9 3 4 4 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 16 25 25 12 26 26 14 27 27 92.9288 113.0617 112.1354 108.3162 108.5422 109.0484 110.5537 108.1397 111.1093 109.6612 109.8883 110.8844 110.0246 105.1052 120.2809 120.0051 119.7138 120.1593 110.0333 129.8051 120.0802 109.0107 130.9014 113.2603 124.6176 122.116 120.006 120.0685 119.9235 120.0172 120.1796 119.8031 113.5695 121.3835 125.0468 120.2301 119.7907 119.9791 120.2101 119.8363 119.9537 110.2079 121.1694 128.6227 119.8225 120.0944 120.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 15 15 7 7 28 28 7 7 7 8 8 8 17 17 17 5 5 8 8 17 17 5 5 7 7 17 17 4 4 18 18 19 19 5 5 11 11 5 5 10 10 1 1 4 4 7 7 20 20 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 15 15 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 9 12 26 3 4 6 18 19 6 18 19 6 18 19 1 9 1 9 1 9 2 3 2 3 2 3 10 11 10 11 10 11 13 21 13 21 14 22 14 22 12 20 12 20 15 23 15 23 16 24 16 24 16 25 16 25 1 26 1 26 14 27 14 27 13 27 13 27 179.6331 0.1298 -0.1139 179.9189 -1.65 179.2498 75.2599 -47.6771 -162.7349 -164.3561 72.7069 -42.3508 -47.1663 -170.1033 74.839 -105.6408 73.7518 134.401 -46.2064 15.6356 -164.9717 118.9441 -60.0258 -118.7667 62.2634 1.496 -177.4739 -94.4645 85.6879 27.7655 -152.082 143.6095 -36.2381 -179.6584 0.8613 0.1896 -179.2906 179.6479 -0.3255 -0.2005 179.826 -0.1125 -179.2219 -179.5536 1.3371 0.0285 -179.8312 179.1631 -0.6966 -0.0349 -179.9042 179.4461 -0.4232 0.0568 -179.9475 -179.9697 0.0261 0.0703 -179.9657 179.924 -0.1119 -0.1095 179.9629 179.7596 -0.168 0.0985 -179.974 -179.8973 0.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 7116 LenP2D= 23548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.81D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00294 0.00703 0.00832 0.01508 0.01516 0.01873 0.01979 0.02057 0.02081 0.02086 0.02098 0.02106 0.02109 0.02113 0.02116 0.02120 0.02279 0.02547 0.04036 0.04219 0.04278 0.04786 0.05095 0.05375 0.06013 0.08574 0.12708 0.13234 0.14526 0.15804 0.16000 0.16000 0.16000 0.16004 0.16011 0.16068 0.16150 0.17727 0.21101 0.22002 0.22009 0.22233 0.22352 0.23401 0.23866 0.24853 0.25101 0.25886 0.27175 0.28514 0.30506 0.30649 0.31388 0.32216 0.32498 0.32632 0.34190 0.34931 0.34944 0.34984 0.35046 0.35158 0.35427 0.35784 0.36597 0.39669 0.41638 0.41677 0.45325 0.45469 0.45814 0.45916 0.46943 0.48671 0.48815 0.53589 0.96433 RFO step: Lambda=-3.54508403D-07. 1 2 3 0.00138176 0.00000189 0.00000000 0.00000144 0.00000068 0.00000068 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 R26 R27 R28 R29 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 A40 A41 A42 A43 A44 A45 A46 A47 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.41447 3.38782 2.64406 1.88348 2.36366 2.97278 2.86698 2.88741 2.08501 2.87054 2.08619 2.09211 2.67998 2.68206 2.62445 2.72710 2.06605 2.67011 2.07193 2.66974 2.07467 2.61903 2.06495 2.67195 2.07093 2.67285 2.07111 2.05688 2.07085 1.57957 1.90800 1.96677 1.90246 1.90223 1.89705 1.91475 1.87853 1.96170 1.88040 1.88000 1.94510 1.92127 1.87183 2.11223 2.10133 2.06945 2.10009 1.93246 2.25038 2.13354 1.94618 2.20343 1.98644 2.13441 2.16220 2.10765 2.08290 2.09263 2.10943 2.08532 2.08841 1.98090 2.15600 2.14627 2.09758 2.09136 2.09425 2.09530 2.09319 2.09468 1.94541 2.07938 2.25840 2.08697 2.09860 2.09762 3.11702 -0.00206 0.00095 -3.13855 -0.03707 3.11257 1.14656 -1.00303 -3.01722 -3.02905 1.10454 -0.90965 -0.98329 -3.13289 1.13611 -1.89686 1.21765 2.27566 -0.89301 0.22591 -2.94276 2.26668 -0.86647 -1.86672 1.28331 0.20595 -2.92721 -1.63408 1.48700 0.47882 -2.68329 2.55345 -0.60865 3.12115 -0.01531 -0.00029 -3.13675 -3.12039 0.03040 0.00118 -3.13121 0.00268 -3.12160 -3.11393 0.04498 -0.00202 -3.13858 3.12194 -0.01461 -0.00079 3.14116 3.13565 -0.00560 -0.00099 -3.13651 3.13138 -0.00413 0.00037 3.13959 3.13695 -0.00702 0.00098 3.13931 -3.14096 -0.00263 -0.00010 -3.13843 3.13541 -0.00292 0.00001 0.00000 0.00029 0.00002 -0.00004 -0.00011 0.00005 -0.00003 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00002 -0.00009 -0.00002 -0.00006 0.00009 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00022 0.00063 0.00011 0.00018 -0.00024 0.00037 0.00014 -0.00005 0.00017 -0.00004 -0.00006 0.00003 0.00000 0.00007 -0.00011 0.00001 -0.00003 0.00004 -0.00002 0.00007 0.00010 0.00005 0.00002 0.00002 0.00004 0.00002 0.00008 0.00004 -0.00009 -0.00058 0.00004 -0.00004 0.00023 0.00010 -0.00006 -0.00030 0.00005 0.00013 -0.00015 -0.00017 -0.00032 0.00049 0.00002 0.00004 -0.00006 0.00041 -0.00003 -0.00038 -0.00031 -0.00004 0.00034 0.00007 -0.00030 0.00023 0.00005 -0.00008 0.00003 0.00005 -0.00010 0.00005 0.00003 0.00023 -0.00026 -0.00002 -0.00003 0.00006 -0.00002 -0.00001 0.00003 0.00002 0.00024 -0.00027 0.00001 0.00000 -0.00001 -0.00002 -0.00007 0.00001 0.00005 0.00038 0.00058 -0.00015 -0.00006 -0.00062 -0.00002 0.00007 -0.00049 -0.00026 -0.00017 -0.00073 -0.00052 -0.00045 -0.00057 -0.00050 -0.00025 -0.00018 -0.00280 -0.00258 -0.00271 -0.00250 -0.00289 -0.00267 -0.00014 -0.00018 -0.00006 -0.00010 0.00023 0.00020 -0.00008 -0.00014 -0.00004 -0.00011 0.00009 0.00014 0.00006 0.00011 0.00012 0.00019 0.00005 0.00012 -0.00011 0.00004 -0.00019 -0.00004 -0.00001 0.00004 0.00005 0.00011 -0.00002 0.00002 -0.00007 -0.00003 0.00005 0.00001 -0.00009 -0.00013 0.00005 0.00002 0.00000 -0.00004 -0.00004 0.00000 -0.00007 -0.00004 -0.00035 -0.00028 0.00036 -0.00002 -0.00025 -0.00047 -0.00004 -0.00013 0.00005 0.00016 0.00005 0.00003 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00010 -0.00003 0.00017 0.00007 -0.00012 0.00007 -0.00016 -0.00010 0.00028 0.00030 -0.00018 -0.00002 -0.00027 -0.00003 -0.00003 0.00005 0.00014 0.00013 -0.00028 0.00012 -0.00046 0.00033 -0.00011 0.00012 -0.00003 -0.00005 0.00005 0.00000 -0.00003 0.00004 -0.00001 -0.00010 0.00002 0.00008 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00011 0.00013 -0.00024 0.00000 0.00001 -0.00001 0.00039 0.00065 0.00010 -0.00024 -0.00017 0.00011 0.00030 0.00040 0.00042 0.00025 0.00035 0.00037 0.00019 0.00029 0.00031 -0.00097 -0.00127 -0.00108 -0.00138 -0.00085 -0.00116 -0.00013 0.00016 -0.00014 0.00016 -0.00021 0.00008 0.00024 0.00030 0.00040 0.00046 -0.00006 0.00000 0.00006 0.00018 0.00000 0.00012 -0.00006 -0.00018 0.00000 -0.00012 -0.00123 -0.00006 -0.00096 0.00022 0.00135 0.00073 0.00016 -0.00046 0.00000 0.00004 -0.00012 -0.00008 0.00000 -0.00005 0.00012 0.00007 -0.00081 -0.00042 -0.00019 0.00020 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00003 0.00005 0.00002 0.00002 -0.00006 0.00100 0.00009 -0.00006 -0.00071 0.00033 0.00001 0.00000 0.00033 0.00001 -0.00003 0.00001 0.00001 0.00012 -0.00015 0.00000 0.00000 0.00002 0.00000 0.00003 0.00014 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00012 -0.00068 0.00001 0.00014 0.00029 -0.00002 0.00001 -0.00045 -0.00005 0.00041 0.00015 -0.00035 -0.00034 0.00022 -0.00001 0.00001 0.00000 0.00056 0.00010 -0.00066 -0.00018 -0.00050 0.00068 -0.00004 -0.00018 0.00020 0.00000 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00007 0.00025 -0.00018 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00013 0.00037 -0.00051 0.00001 0.00001 -0.00002 0.00037 0.00058 0.00011 -0.00020 0.00021 0.00069 0.00016 0.00035 -0.00019 0.00023 0.00042 -0.00012 -0.00007 0.00012 -0.00042 -0.00149 -0.00172 -0.00165 -0.00188 -0.00110 -0.00133 -0.00293 -0.00242 -0.00285 -0.00234 -0.00310 -0.00259 0.00010 0.00012 0.00034 0.00036 0.00017 0.00019 -0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00003 0.00006 -0.00001 -0.00112 0.00013 -0.00091 0.00033 0.00124 0.00077 -0.00003 -0.00051 -0.00001 0.00008 -0.00006 0.00003 -0.00002 -0.00003 0.00005 0.00004 -0.00076 -0.00041 -0.00028 0.00007 0.00005 0.00004 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 3.41448 3.38776 2.64505 1.88356 2.36360 2.97207 2.86731 2.88742 2.08500 2.87087 2.08620 2.09207 2.68000 2.68207 2.62457 2.72695 2.06605 2.67011 2.07196 2.66974 2.07471 2.61917 2.06496 2.67198 2.07093 2.67287 2.07111 2.05690 2.07087 1.57945 1.90732 1.96678 1.90259 1.90252 1.89703 1.91476 1.87807 1.96165 1.88081 1.88015 1.94475 1.92093 1.87206 2.11222 2.10134 2.06945 2.10065 1.93255 2.24972 2.13336 1.94568 2.20411 1.98640 2.13423 2.16240 2.10765 2.08287 2.09266 2.10944 2.08526 2.08845 1.98083 2.15625 2.14609 2.09757 2.09132 2.09430 2.09529 2.09319 2.09469 1.94554 2.07975 2.25790 2.08698 2.09860 2.09760 3.11739 -0.00148 0.00106 -3.13874 -0.03686 3.11326 1.14672 -1.00269 -3.01742 -3.02882 1.10496 -0.90977 -0.98336 -3.13277 1.13569 -1.89835 1.21594 2.27401 -0.89489 0.22481 -2.94409 2.26376 -0.86889 -1.86957 1.28097 0.20285 -2.92980 -1.63398 1.48712 0.47916 -2.68293 2.55362 -0.60846 3.12113 -0.01528 -0.00033 -3.13674 -3.12036 0.03037 0.00124 -3.13122 0.00156 -3.12147 -3.11484 0.04531 -0.00078 -3.13781 3.12191 -0.01512 -0.00080 3.14124 3.13558 -0.00556 -0.00101 -3.13654 3.13143 -0.00409 -0.00039 3.13918 3.13667 -0.00695 0.00103 3.13935 -3.14100 -0.00269 -0.00014 -3.13846 3.13538 -0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000033 0.005571 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.430293e-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 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 15 8 28 8 5 7 8 17 6 18 19 10 11 9 12 20 13 21 14 22 15 23 16 24 16 25 26 27 1.8069 1.7928 1.3992 0.9967 1.2508 1.5731 1.5171 1.528 1.1033 1.519 1.104 1.1071 1.4182 1.4193 1.3888 1.4431 1.0933 1.413 1.0964 1.4128 1.0979 1.3859 1.0927 1.4139 1.0959 1.4144 1.096 1.0885 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A40 A41 A42 A43 A44 A45 A46 A47 7 8 5 5 5 7 7 8 4 4 4 6 6 18 5 5 10 1 1 4 2 2 3 7 7 12 6 6 13 6 6 14 9 9 15 10 10 16 11 11 16 1 1 12 13 13 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 28 7 8 17 8 17 17 6 18 19 18 19 19 10 11 11 4 9 9 3 4 4 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 16 25 25 12 26 26 14 27 27 90.5027 109.3203 112.6876 109.0028 108.9897 108.693 109.7069 107.6316 112.3969 107.7392 107.7163 111.4458 110.0808 107.2482 121.0219 120.3972 118.5708 120.3263 110.7215 128.9371 122.2429 111.5078 126.2475 113.8147 122.2926 123.8847 120.7592 119.3412 119.8989 120.8612 119.4798 119.6569 113.4973 123.5298 122.9722 120.1822 119.8259 119.9919 120.0521 119.9308 120.0162 111.4635 119.1395 129.3969 119.5745 120.2407 120.1846 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 15 15 7 7 28 28 7 7 7 8 8 8 17 17 17 5 5 8 8 17 17 5 5 7 7 17 17 4 4 18 18 19 19 5 5 11 11 5 5 10 10 1 1 4 4 7 7 20 20 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 15 15 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 9 12 26 3 4 6 18 19 6 18 19 6 18 19 1 9 1 9 1 9 2 3 2 3 2 3 10 11 10 11 10 11 13 21 13 21 14 22 14 22 12 20 12 20 15 23 15 23 16 24 16 24 16 25 16 25 1 26 1 26 14 27 14 27 13 27 13 178.5921 -0.1179 0.0542 -179.8254 -2.1241 178.337 65.6933 -57.4697 -172.8741 -173.5516 63.2854 -52.119 -56.3384 -179.5014 65.0942 -108.6824 69.7664 130.3855 -51.1658 12.9436 -168.6076 129.8713 -49.6452 -106.9553 73.5283 11.7999 -167.7165 -93.6259 85.1987 27.4344 -153.741 146.3021 -34.8733 178.829 -0.8771 -0.0166 -179.7227 -178.7854 1.7418 0.0676 -179.4052 0.1534 -178.8546 -178.4151 2.577 -0.116 -179.8271 178.8739 -0.8373 -0.0452 179.975 179.6592 -0.3206 -0.0569 -179.7087 179.415 -0.2368 0.0211 179.8851 179.7341 -0.402 0.0564 179.8693 -179.9638 -0.1509 -0.0058 -179.8188 179.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:16,13,14,12,10,11,9,15,5,6,4,7,8,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28SOO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s2s3s4;s7;s6;s6;s9;s10;s11;s1s12;s13s14;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508041 0.000000 4.729820 2.238266 0.000000 2.803901 2.361862 2.486427 0.000000 3.765203 3.426053 3.080153 1.547110 0.000000 3.753536 4.545401 4.546220 2.516726 1.504562 0.000000 1.746628 3.383981 3.072204 1.484937 2.515922 3.145496 0.000000 3.946610 1.375492 1.206147 1.523532 2.489209 3.816434 2.450080 0.000000 2.558147 4.169022 3.149241 2.580620 3.310917 4.082091 1.364165 3.039239 0.000000 3.720990 5.658692 5.366427 3.389642 2.521740 1.402596 3.432592 4.768046 4.092769 0.000000 4.510005 4.869568 5.391806 3.306607 2.518955 1.403415 4.174230 4.505043 5.291959 2.426564 0.000000 2.552354 5.372727 4.525496 3.796794 4.542483 5.003861 2.346140 4.383101 1.444622 4.691898 6.188040 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1.764185 0.000000 3.615168 4.229923 2.660661 2.941630 3.440318 4.472484 2.172359 2.969032 1.084804 4.570229 5.731850 2.220363 5.877326 6.817410 3.357601 6.882319 3.978217 2.881148 4.174465 0.000000 3.627636 5.822965 5.153210 3.486711 2.730400 2.164307 3.185703 4.748308 3.487500 1.089123 3.414955 3.988592 2.158262 3.886727 4.088196 3.409925 4.032950 2.462653 3.688298 3.892593 0.000000 4.977712 4.379043 5.203270 3.346912 2.726983 2.165350 4.498006 4.271491 5.677311 3.414601 1.088063 6.703013 3.885215 2.155791 6.518665 3.407912 2.859590 3.736300 2.511659 6.039952 4.317089 0.000000 3.607978 6.203313 5.096625 4.745981 5.394642 5.910834 3.350692 5.164354 2.210562 5.498316 7.156919 1.082255 6.462973 7.918616 2.171314 7.617626 5.494204 4.933929 6.356913 2.584970 4.666219 7.692884 0.000000 4.884987 7.703933 7.464357 5.421710 4.676824 3.410825 5.179115 6.861322 5.690544 2.156674 3.886077 5.835040 1.088917 3.407445 5.455816 2.159419 5.547839 4.738109 5.465004 6.278171 2.481918 4.974128 6.503461 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74103 1.22737 0.97743 1.00723 1.09323 0.83651 1.80324 1.79305 1.80123 0.20943 0.21093 0.20971 0.77032 0.64056 0.74556 0.69098 0.33443 0.58849 1.13232 0.85941 0.95273 0.87342 1.18307 1.08894 1.19184 0.41575 0.30953 0.40431 1.13245 0.85922 0.97385 0.82927 1.09165 1.20475 1.11747 0.31003 0.40880 0.27410 1.17425 0.81397 0.72397 0.63916 0.86787 0.86500 0.92697 0.05622 -0.02608 0.13881 1.17425 0.81409 0.72168 0.72011 0.86558 0.92802 0.88627 0.10195 0.25243 0.16358 1.17437 0.81393 0.75733 0.36853 0.87486 0.90642 0.81836 -0.08005 -0.19328 0.04268 1.17432 0.81395 0.74428 0.57680 0.88436 0.88203 0.85740 0.19782 -0.03422 0.05129 1.17461 0.81382 0.80881 0.23933 0.83337 0.81871 0.80370 0.15215 0.12686 0.07897 1.17433 0.81410 0.74816 0.52713 0.84249 0.89281 0.90513 0.15531 0.07599 0.18537 1.17437 0.81400 0.75444 0.53721 0.89772 0.90657 0.82382 0.14557 0.10309 0.24281 1.17435 0.81402 0.75148 0.54154 0.88883 0.92221 0.82129 0.08896 0.22544 0.19416 1.17438 0.81419 0.75791 0.43944 0.85043 0.89505 0.88222 0.19653 0.07339 0.06234 1.17439 0.81411 0.75625 0.50916 0.88513 0.92467 0.81133 0.03208 0.16550 0.15706 1.17439 0.81412 0.75620 0.50667 0.89461 0.90824 0.81839 0.11858 0.02391 0.21475 1.17433 0.81419 0.75731 0.61749 0.83645 0.91052 0.90193 0.20203 0.18122 0.14899 1.17439 0.81415 0.75533 0.52192 0.90109 0.90557 0.81509 0.15379 0.03601 0.16719 0.50033 0.21893 0.50953 0.24455 0.51143 0.26182 0.51258 0.19908 0.51867 0.23213 0.52009 0.23940 0.51649 0.23449 0.51954 0.25096 0.51965 0.25196 0.51171 0.21415 0.51958 0.24807 0.47204 0.15245 -0.4967 -0.0141 0.5568 0.7463 -97.6351 -86.6099 -103.7230 -0.0897 -0.7037 4.3712 -1.6458 9.3795 -7.7337 -0.0897 -0.7037 4.3712 -27.2337 40.7239 -17.6393 21.9693 3.2719 20.3989 -4.4745 -0.5661 9.4211 9.1519 -3038.0401 -1454.1573 -548.3510 28.3395 -59.4602 30.1582 84.2836 16.4851 81.8941 -661.5586 -634.8841 -379.5093 102.9132 56.8896 -46.5811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:16,13,14,12,10,11,9,15,5,6,4,7,8,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28SOO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s2s3s4;s7;s6;s6;s9;s10;s11;s1s12;s13s14;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452308 0.000000 4.851095 2.321539 0.000000 2.886988 2.420729 2.481766 0.000000 3.899723 3.592768 3.002304 1.573127 0.000000 3.847549 4.799106 4.483537 2.569658 1.519023 0.000000 1.806858 3.352240 3.137500 1.517140 2.572458 3.131286 0.000000 3.996739 1.399174 1.250795 1.527952 2.524816 3.887323 2.474318 0.000000 2.639937 4.150354 3.248778 2.622757 3.342060 3.980514 1.388802 3.097316 0.000000 3.902177 5.850130 5.238932 3.454651 2.557175 1.418186 3.421407 4.800022 3.913828 0.000000 4.478350 5.252876 5.434708 3.370773 2.550208 1.419284 4.132254 4.655193 5.195231 2.439436 0.000000 2.636872 5.316133 4.632266 3.847854 4.589644 4.907681 2.372739 4.432800 1.443122 4.528490 6.055758 0.000000 4.568905 7.050425 6.627468 4.678996 3.857095 2.461170 4.556658 6.106320 5.077557 1.412959 2.819766 5.421806 0.000000 5.070659 6.562383 6.783842 4.617599 3.853276 2.463201 5.113134 5.993119 6.121902 2.822405 1.412764 6.752148 2.444151 0.000000 1.792758 5.545721 5.397599 4.040223 4.912587 4.939113 2.556474 4.889873 2.366071 4.571052 5.849625 1.385933 5.212151 6.365038 0.000000 5.113807 7.362036 7.299797 5.161261 4.367973 2.849125 5.294348 6.617646 6.075775 2.450408 2.449047 6.479597 1.413937 1.414409 6.083781 0.000000 2.863944 2.400351 3.311331 1.103338 2.195828 2.782326 2.155919 2.138519 3.474845 3.831788 3.114012 4.504104 4.845695 4.299716 4.378694 5.042809 0.000000 4.327579 4.058593 2.774924 2.179849 1.103964 2.180005 2.775843 2.760551 3.062840 2.712459 3.432847 4.351341 4.107430 4.616663 4.961546 4.888960 3.087734 0.000000 4.807269 3.516044 3.099753 2.181820 1.107095 2.165155 3.496705 2.669184 4.300593 3.402645 2.709493 5.614242 4.583413 4.095138 5.940155 4.863727 2.534263 1.780221 0.000000 3.695530 4.211927 2.725329 2.937907 3.401516 4.301426 2.178638 3.005051 1.093307 4.289967 5.604964 2.244374 5.568408 6.636759 3.396071 6.625026 3.956717 2.823756 4.234185 0.000000 3.926530 5.923305 4.953727 3.547064 2.760120 2.176523 3.221609 4.726315 3.315341 1.096420 3.433482 3.876950 2.177854 3.918815 4.186903 3.442609 4.182552 2.499401 3.725163 3.568464 0.000000 4.912351 4.833821 5.319929 3.409007 2.751321 2.180207 4.474245 4.467744 5.643450 3.435583 1.097869 6.626547 3.917596 2.176266 6.432384 3.441444 2.948115 3.758916 2.516879 5.996281 4.342130 0.000000 3.692523 6.173478 5.245232 4.819008 5.453995 5.797262 3.399654 5.250236 2.240256 5.279017 7.012566 1.092723 6.127871 7.674576 2.182492 7.288113 5.548449 5.050417 6.470539 2.656290 4.481031 7.623445 0.000000 5.046267 7.909105 7.331496 5.499698 4.732391 3.450586 5.143407 6.899570 5.436777 2.176627 3.915644 5.551233 1.095887 3.438599 5.355987 2.179294 5.753933 4.806520 5.530223 5.923339 2.504555 5.013473 6.105135 0.000000 5.839902 7.124675 7.581988 5.408002 4.726819 3.453150 6.003973 6.721747 7.097927 3.918370 2.177660 7.723342 3.438771 1.095983 7.243234 2.180060 4.924251 5.567557 4.800113 7.634707 5.014785 2.502846 8.675847 4.346494 0.000000 2.509792 6.506430 6.468435 5.068521 5.925391 5.802488 3.615637 5.939528 3.423339 5.314563 6.615037 2.240630 5.735707 6.959797 1.088452 6.559344 5.301335 5.999063 6.958075 4.412668 4.964427 7.239629 2.672533 5.739508 7.786453 0.000000 5.903956 8.397767 8.389128 6.218958 5.463813 3.944971 6.274896 7.691257 7.025130 3.444252 3.442915 7.294344 2.181930 2.181755 6.797615 1.095848 6.047062 5.965548 5.939034 7.614814 4.348553 4.346808 8.059611 2.513655 2.513651 7.139302 0.000000 5.306442 0.996693 2.399396 3.289155 4.344721 5.658334 4.130075 1.968210 4.711642 6.692966 6.153995 5.877611 7.942822 7.493406 6.236515 8.297411 3.387551 4.655996 4.171871 4.601097 6.684657 5.696017 6.630961 8.782379 8.050720 7.193277 9.345990 0.000000 0.6174624 0.3723353 0.2807264 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 7105 LenP2D= 23470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1049.75641900818 -1049.75747188701 -0.001052878827 -1050.02716530583 -0.269693418826 -1049.94102095593 0.086144349899 -1050.12545844418 -0.184437488244 -1050.13941633976 -0.013957895582 -1050.14048277666 -0.001066436899 -1050.14058886479 -0.000106088134 -1050.14060998268 -0.000021117889 -1050.14086317067 -0.000253187986 -1050.14086329351 -0.000000122844 -1050.14086345320 -0.000000159691 -1050.14086359225 -0.000000139048 -1050.14086361826 -0.000000026007 -1050.14086362125 -0.000000002994 -1050.14086362138 -0.000000000135 -1050.14086362138 0.000000000007 -1050.14086362140 -0.000000000020 -1050.14086362 18 1.046774924713e+03 -4.775533406694e+03 1.523928137717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95425166e-01 -5.53061150e-03 2.19055502e-01 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023829777 -0.000637582 0.038333030 -0.003584343 0.014920961 0.027913273 0.032443495 -0.003057444 -0.062475467 -0.002894501 0.012870730 0.008630633 -0.004311022 0.005966766 -0.015675416 0.006558491 0.004978382 -0.007625094 -0.002047648 0.005196051 0.001288932 -0.026350079 -0.001448182 0.046996297 0.015994367 -0.013936784 -0.015755858 0.002418444 -0.003706493 -0.002446791 0.000059811 0.003001743 0.002134602 0.010431093 0.010909734 -0.023940525 -0.001705886 -0.010397635 -0.002611586 -0.006709416 0.005487918 0.007058434 0.002144946 -0.012802317 0.005092098 -0.008251064 -0.004943444 0.002847184 0.007415193 -0.001632275 -0.013910434 0.000965337 0.000242532 0.004889586 0.000654733 -0.000942406 0.003567222 0.000713363 0.004506176 -0.003444719 0.003376166 -0.001306601 -0.003160546 0.001520982 0.006000123 0.000767759 0.004276943 -0.005918865 -0.002206939 -0.001091994 -0.004544081 -0.001263409 -0.003509158 0.002278386 0.002731879 -0.000408500 -0.006666394 0.004903171 -0.004604310 -0.002405622 0.001528485 0.000324333 -0.002013377 -0.004165802 0.062475467 0.013055221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.15452710371 -1050.15457231505 -0.000045211331 -1050.15457115322 0.000001161824 -1050.15457272012 -0.000001566897 -1050.15457280026 -0.000000080142 -1050.15457281799 -0.000000017727 -1050.15457281917 -0.000000001182 -1050.15457281935 -0.000000000181 -1050.15457281935 -0.000000000004 -1050.15457282 9 1.045851866552e+03 -4.746868838727e+03 1.510186945664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 V V V V V V V V V -88.117475 -18.820014 -18.774973 -10.046076 -9.944300 -9.942651 -9.929362 -9.915991 -9.913379 -9.912641 -9.908710 -9.906440 -9.905421 -9.905332 -9.905079 -9.902903 -7.719089 -5.740933 -5.736126 -5.730859 -1.025443 -0.945179 -0.809716 -0.779196 -0.744783 -0.688533 -0.673082 -0.671887 -0.646055 -0.613551 -0.558946 -0.545592 -0.526897 -0.512157 -0.487731 -0.465608 -0.452257 -0.449371 -0.419404 -0.413357 -0.410135 -0.398161 -0.384523 -0.371751 -0.364331 -0.359978 -0.354999 -0.350844 -0.333500 -0.328364 -0.321549 -0.313531 -0.306363 -0.299092 -0.295750 -0.283810 -0.242764 -0.228181 -0.225036 -0.219501 -0.205937 -0.068079 -0.044372 -0.037825 -0.035758 -0.002148 0.018638 0.031563 0.054631 0.086229 0.094231 0.101762 0.115379 0.125031 0.129783 0.131137 0.133023 0.139700 0.140918 0.151230 0.159474 0.169945 0.176852 0.183726 0.195477 0.214818 0.222748 0.236228 0.241242 0.258302 0.263423 0.272430 0.277279 0.279232 0.292321 0.296140 0.305048 0.314289 0.319017 0.325667 0.332644 0.341962 0.348439 0.356173 0.363289 0.370657 0.373657 0.376299 0.385868 0.398855 0.402037 0.411332 0.415846 0.421569 0.432667 0.434836 0.438646 0.450029 0.463293 0.475348 0.488405 0.498133 0.508536 0.523597 0.539763 0.544967 0.575970 0.587772 0.600509 0.602052 0.608220 0.619564 0.625508 0.631212 0.654774 0.673507 0.686506 0.688330 0.723458 0.737535 0.748375 0.764254 0.792446 0.819637 0.838250 0.853942 0.887158 0.899882 0.907771 0.917585 0.930901 0.942567 0.967671 0.983030 1.010148 1.032666 1.052876 1.074748 1.089233 1.123804 1.141978 1.163727 1.193555 1.221753 1.247189 1.268487 1.345616 1.374525 1.420093 1.493810 1.605797 1.708145 5.107601 5.119073 5.228871 7.428878 22.292893 22.365707 22.444421 22.503597 22.539187 22.556132 22.602218 22.634822 22.666618 22.676855 22.681518 22.724422 22.779893 41.442187 41.535616 191.687574 121.095923 29.116002 29.116972 15.956993 15.956460 15.955300 15.955797 15.955556 15.956450 15.956467 15.955118 15.955890 15.955367 15.955600 15.956123 15.954801 18.391942 17.453966 17.460125 17.469928 2.512147 2.854612 1.668353 1.485488 1.511986 1.598464 1.606126 2.036119 1.674253 1.645975 1.812333 1.428522 1.446329 1.451530 1.606511 1.163510 1.171647 1.474794 2.164151 1.252512 1.431192 1.473406 1.364111 1.195561 1.518753 1.464184 1.411844 1.748350 1.839399 1.198456 1.281138 1.122306 1.884381 1.519848 1.353604 2.387668 2.368199 1.500514 1.206202 1.254570 1.306105 2.094343 1.846972 1.468195 1.429096 1.908050 1.454154 1.608854 2.203522 1.401795 1.232391 1.391466 1.275105 1.389842 1.105012 1.824413 1.211952 1.304003 1.350837 1.268176 1.498558 1.444236 1.471695 1.478913 1.428505 1.096713 1.235711 1.192311 1.417897 1.341860 1.383826 1.526033 1.510933 1.422930 1.391323 1.294095 1.631894 1.670688 1.828796 1.513486 1.617097 1.634236 1.707892 1.766319 1.562250 1.622349 1.699019 1.581872 1.629044 1.923999 1.694972 1.882087 1.988856 1.705825 2.001941 2.168560 2.074125 2.186742 2.225067 2.747314 2.183910 2.341730 2.327775 2.309462 2.026023 2.122591 2.168098 2.340726 2.540074 2.741152 2.371023 2.496012 2.563693 2.735618 1.785641 1.963961 2.461770 2.576168 2.582097 2.624632 2.393740 2.747841 2.642627 2.765142 2.840933 2.713544 2.869607 2.949117 2.909478 2.932419 2.877876 2.878283 2.851302 2.974051 3.010856 3.020739 3.039310 2.733080 2.843521 2.733415 2.663001 2.570348 2.879352 2.671183 2.704998 2.827430 2.809124 2.862732 2.854731 2.999382 4.705738 5.226864 13.839820 13.889588 13.876613 29.785666 57.409052 57.404736 57.399968 57.402858 57.410832 57.406073 57.406946 57.401519 57.378628 57.393531 57.397184 57.387940 57.381997 105.854631 105.841369 495.268517 1.045851866552D+03 PT2049.400S 2017-12-16T06:39:58.000+01:00 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 25 26 27 28 S O O C C C C C C C C C C C C C H H H H H H H H H H H H 0.319248 -0.411333 -0.201583 -0.180140 -0.627959 0.516871 -0.148027 0.149663 -0.320826 -0.399601 -0.422279 -0.145875 -0.229676 -0.229844 -0.544469 -0.244529 0.280748 0.245914 0.226754 0.288337 0.249197 0.240509 0.249014 0.229505 0.228384 0.274135 0.232349 0.375512 0.00000 -9.94265 -9.92936 -9.91599 -9.91338 -9.91264 -9.90871 -9.90644 -9.90542 -9.90533 -9.90508 -9.90290 -7.71909 -5.74093 -5.73613 -5.73086 -1.02544 -0.94518 -0.80972 -0.77920 -0.74478 -0.68853 -0.67308 -0.67189 -0.64605 -0.61355 -0.55895 -0.54559 -0.52690 -0.51216 -0.48773 -0.46561 -0.45226 -0.44937 -0.41940 -0.41336 -0.41014 -0.39816 -0.38452 -0.37175 -0.36433 -0.35998 -0.35500 -0.35084 -0.33350 -0.32836 -0.32155 -0.31353 -0.30636 -0.29909 -0.29575 -0.28381 -0.24276 -0.22818 -0.22504 -0.21950 -0.20594 -0.06808 -0.04437 -0.03783 -0.03576 -0.00215 0.01864 0.03156 0.05463 0.08623 0.09423 0.10176 0.11538 0.12503 0.12978 0.13114 0.13302 0.13970 0.14092 0.15123 0.15947 0.16995 0.17685 0.18373 0.19548 0.21482 0.22275 0.23623 0.24124 0.25830 0.26342 0.27243 0.27728 0.27923 0.29232 0.29614 0.30505 0.31429 0.31902 0.32567 0.33264 0.34196 0.34844 0.35617 0.36329 0.37066 0.37366 0.37630 0.38587 0.39886 0.40204 0.41133 0.41585 0.42157 0.43267 0.43484 0.43865 0.45003 0.46329 0.47535 0.48841 0.49813 0.50854 0.52360 0.53976 0.54497 0.57597 0.58777 0.60051 0.60205 0.60822 0.61956 0.62551 0.63121 0.65477 0.67351 0.68651 0.68833 0.72346 0.73753 0.74838 0.76425 0.79245 0.81964 0.83825 0.85394 0.88716 0.89988 0.90777 0.91759 0.93090 0.94257 0.96767 0.98303 1.01015 1.03267 1.05288 1.07475 1.08923 1.12380 1.14198 1.16373 1.19355 1.22175 1.24719 1.26849 1.34562 1.37453 1.42009 1.49381 1.60580 1.70815 5.10760 5.11907 5.22887 7.42888 22.29289 22.36571 22.44442 22.50360 22.53919 22.55613 22.60222 22.63482 22.66662 22.67685 22.68152 22.72442 22.77989 41.44219 41.53562 191.68757 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|V|V|V|V|V|V|V|V|V -88.11747 -18.82001 -18.77497 -10.04608 -9.94430 -9.94265 -9.92936 -9.91599 -9.91338 -9.91264 -9.90871 -9.90644 -9.90542 -9.90533 -9.90508 -9.90290 -7.71909 -5.74093 -5.73613 -5.73086 -1.02544 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22732 0.97812 1.00706 1.09581 0.85387 1.80366 1.79245 1.79928 0.20974 0.21120 0.21017 0.76991 0.62970 0.71789 0.74261 0.36621 0.57078 1.13239 0.85934 0.95742 0.88598 1.14098 1.12610 1.17317 0.36976 0.35777 0.40128 1.13254 0.85915 0.97654 0.85452 1.13548 1.16327 1.07697 0.36791 0.41392 0.25450 1.17428 0.81399 0.72478 0.64307 0.85678 0.85490 0.93228 0.05479 0.00172 0.13754 1.17428 0.81412 0.72256 0.71573 0.85628 0.92212 0.89014 0.10694 0.23373 0.17295 1.17441 0.81397 0.75606 0.39281 0.86441 0.89332 0.82092 -0.06474 -0.17772 0.01770 1.17445 0.81396 0.74212 0.61227 0.86160 0.86723 0.83041 0.22872 -0.02385 0.03527 1.17471 0.81384 0.80906 0.26464 0.82225 0.78234 0.80747 0.15043 0.14100 0.06106 1.17437 0.81413 0.75027 0.52672 0.82401 0.88801 0.90953 0.17457 0.05428 0.16754 1.17440 0.81402 0.75418 0.55396 0.88537 0.89359 0.82955 0.14770 0.08894 0.24410 1.17439 0.81404 0.75116 0.55620 0.87617 0.91269 0.82240 0.09443 0.22006 0.18874 1.17441 0.81423 0.75832 0.45351 0.82883 0.89793 0.88270 0.20806 0.07936 0.03826 1.17442 0.81414 0.75589 0.52083 0.87091 0.91482 0.81731 0.04336 0.16507 0.15004 1.17442 0.81415 0.75573 0.51910 0.88233 0.89597 0.82475 0.13144 0.02046 0.20891 1.17444 0.81420 0.75656 0.63502 0.82008 0.88085 0.89341 0.23588 0.17487 0.13019 1.17442 0.81418 0.75517 0.53491 0.88755 0.89685 0.81761 0.15305 0.05395 0.15270 0.51075 0.21568 0.51126 0.24181 0.51234 0.26717 0.50860 0.21166 0.51547 0.24439 0.51625 0.25342 0.51123 0.24445 0.51615 0.25888 0.51620 0.25978 0.50722 0.22942 0.51596 0.25632 0.47248 0.14911 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 25 26 27 28 S O O C C C C C C C C C C C C C H H H H H H H H H H H H 0.273173 -0.404180 -0.234803 -0.194143 -0.608859 0.508865 -0.142172 0.173192 -0.283431 -0.385803 -0.410288 -0.135611 -0.226795 -0.227255 -0.515507 -0.240385 0.273578 0.246931 0.220493 0.279734 0.240135 0.230324 0.244317 0.224976 0.224020 0.263363 0.227721 0.378410 0.00000 -9.08577250e-02 -8.79445720e-02 2.59214647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2309 -0.2235 0.6589 0.7331 -96.5674 -87.3003 -104.4872 0.4755 -1.4349 4.6262 -0.4491 8.8180 -8.3689 0.4755 -1.4349 4.6262 -16.5300 26.8753 -20.6697 22.7431 7.7135 18.0068 -8.8319 -8.5065 5.5190 6.7422 -2971.6569 -1490.6286 -642.0689 26.9734 -88.8154 -37.4829 98.8960 -7.6832 107.7394 -633.8512 -653.0336 -398.6049 101.2231 40.2031 -79.9313 0 -1050.1545728 8.299E-9 6.716E-5 -0.3338758,6.55597,-6.2220942,0.353509,-1.0668361,3.4394543 C01[X(C13H12O2S1)] -0.0908577 -0.0879446 0.2592146 @ 0.000006514 -0.000014480 0.000010831 0.000033878 0.000145052 0.000294449 0.000013825 0.000031467 0.000057650 -0.000107324 0.000089282 -0.000085252 0.000192460 0.000036900 0.000045722 -0.000049610 -0.000022638 0.000017884 0.000021523 -0.000044173 0.000102611 -0.000082004 -0.000207964 -0.000306837 -0.000048168 -0.000080622 -0.000075065 -0.000001763 -0.000002212 -0.000005921 -0.000008456 -0.000006060 -0.000003602 0.000060957 0.000074129 -0.000050689 -0.000000694 0.000000017 -0.000008657 -0.000003760 -0.000004830 0.000005644 -0.000052234 0.000024286 0.000035929 0.000002284 -0.000002707 -0.000000689 0.000019521 0.000007319 0.000010026 -0.000019525 -0.000009354 -0.000011960 -0.000017670 -0.000009178 0.000021829 -0.000001343 0.000028872 0.000007553 0.000003058 0.000003065 -0.000003616 0.000001554 0.000000312 0.000005964 0.000006869 -0.000013287 0.000010489 0.000005637 0.000000033 -0.000006730 -0.000001319 -0.000007467 0.000002157 0.000016001 -0.000015751 -0.000034308 -0.000000922 -0.000005228 -0.000002853 0.000010712 0.000005217 -0.000032558 220.2028999999999 AuxInfo=1/0/N:16,13,14,12,10,11,9,15,5,6,4,7,8,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28SOO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s2s3s4;s7;s6;s6;s9;s10;s11;s1s12;s13s14;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000236381 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2028999999999 0 1 AuxInfo=1/0/N:16,13,14,12,10,11,9,15,5,6,4,7,8,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28SOO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s2s3s4;s7;s6;s6;s9;s10;s11;s1s12;s13s14;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14407.inp" -scrdir="/scratch/" chk=000236381-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 000236381 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000307 0.000079 0.023246 0.007813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.641168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.6754014044 192 444 192 61 61 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 28 28 28 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 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:16,13,14,12,10,11,9,15,5,6,4,7,8,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28SOO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s2s3s4;s7;s6;s6;s9;s10;s11;s1s12;s13s14;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452308 0.000000 4.851095 2.321539 0.000000 2.886988 2.420729 2.481766 0.000000 3.899723 3.592769 3.002304 1.573127 0.000000 3.847549 4.799106 4.483538 2.569657 1.519023 0.000000 1.806859 3.352240 3.137500 1.517141 2.572458 3.131285 0.000000 3.996739 1.399174 1.250795 1.527952 2.524816 3.887323 2.474318 0.000000 2.639938 4.150353 3.248778 2.622757 3.342060 3.980513 1.388801 3.097315 0.000000 3.902178 5.850131 5.238932 3.454651 2.557176 1.418186 3.421407 4.800023 3.913829 0.000000 4.478350 5.252876 5.434708 3.370772 2.550207 1.419284 4.132254 4.655192 5.195231 2.439436 0.000000 2.636873 5.316133 4.632266 3.847855 4.589644 4.907681 2.372739 4.432800 1.443122 4.528491 6.055758 0.000000 4.568904 7.050425 6.627469 4.678996 3.857096 2.461171 4.556658 6.106320 5.077558 1.412959 2.819767 5.421806 0.000000 5.070658 6.562384 6.783842 4.617599 3.853276 2.463201 5.113135 5.993119 6.121902 2.822406 1.412765 6.752149 2.444151 0.000000 1.792758 5.545721 5.397599 4.040223 4.912588 4.939113 2.556474 4.889873 2.366071 4.571052 5.849625 1.385933 5.212151 6.365038 0.000000 5.113807 7.362037 7.299797 5.161261 4.367974 2.849126 5.294348 6.617647 6.075775 2.450408 2.449047 6.479597 1.413937 1.414410 6.083781 0.000000 2.863944 2.400351 3.311331 1.103338 2.195828 2.782326 2.155920 2.138519 3.474845 3.831788 3.114012 4.504105 4.845696 4.299716 4.378695 5.042810 0.000000 4.327579 4.058593 2.774924 2.179848 1.103964 2.180005 2.775843 2.760550 3.062840 2.712459 3.432847 4.351341 4.107431 4.616664 4.961545 4.888960 3.087734 0.000000 4.807269 3.516044 3.099753 2.181819 1.107094 2.165155 3.496705 2.669184 4.300593 3.402646 2.709493 5.614243 4.583414 4.095138 5.940156 4.863728 2.534263 1.780221 0.000000 3.695531 4.211927 2.725329 2.937907 3.401516 4.301425 2.178638 3.005050 1.093307 4.289967 5.604964 2.244375 5.568408 6.636760 3.396071 6.625026 3.956717 2.823755 4.234185 0.000000 3.926530 5.923305 4.953727 3.547064 2.760120 2.176522 3.221609 4.726315 3.315341 1.096420 3.433481 3.876950 2.177854 3.918815 4.186903 3.442608 4.182552 2.499401 3.725163 3.568464 0.000000 4.912351 4.833822 5.319929 3.409007 2.751321 2.180207 4.474245 4.467745 5.643450 3.435583 1.097869 6.626548 3.917596 2.176266 6.432384 3.441444 2.948115 3.758916 2.516879 5.996280 4.342129 0.000000 3.692523 6.173478 5.245233 4.819008 5.453995 5.797262 3.399654 5.250236 2.240256 5.279017 7.012566 1.092723 6.127871 7.674576 2.182492 7.288114 5.548450 5.050417 6.470539 2.656290 4.481031 7.623445 0.000000 5.046267 7.909105 7.331496 5.499698 4.732391 3.450586 5.143406 6.899570 5.436777 2.176627 3.915644 5.551233 1.095886 3.438599 5.355987 2.179294 5.753933 4.806520 5.530223 5.923339 2.504554 5.013473 6.105135 0.000000 5.839902 7.124676 7.581988 5.408002 4.726819 3.453150 6.003973 6.721747 7.097927 3.918370 2.177661 7.723342 3.438771 1.095982 7.243235 2.180060 4.924251 5.567557 4.800113 7.634706 5.014785 2.502846 8.675847 4.346494 0.000000 2.509792 6.506430 6.468436 5.068522 5.925391 5.802487 3.615637 5.939528 3.423339 5.314563 6.615036 2.240629 5.735707 6.959797 1.088451 6.559344 5.301336 5.999062 6.958075 4.412668 4.964427 7.239629 2.672533 5.739507 7.786453 0.000000 5.903956 8.397768 8.389129 6.218957 5.463813 3.944971 6.274897 7.691257 7.025131 3.444252 3.442915 7.294345 2.181930 2.181755 6.797616 1.095848 6.047062 5.965548 5.939034 7.614814 4.348552 4.346807 8.059611 2.513655 2.513650 7.139302 0.000000 5.306442 0.996693 2.399396 3.289155 4.344721 5.658334 4.130075 1.968211 4.711641 6.692967 6.153995 5.877612 7.942822 7.493406 6.236515 8.297411 3.387551 4.655996 4.171870 4.601097 6.684657 5.696018 6.630961 8.782378 8.050720 7.193277 9.345990 0.000000 C13H12O2S 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 0 0 0 0 220.2028999999999 AuxInfo=1/0/N:16,13,14,12,10,11,9,15,5,6,4,7,8,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:28SOO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s2s3s4;s7;s6;s6;s9;s10;s11;s1s12;s13s14;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6174624 0.3723353 0.2807263 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= 7750 NPrTT= 39152 LenC2= 7105 LenP2D= 23470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1049.78018551516 -1049.72327972886 0.056905786308 -1050.00213986207 -0.278860133216 -1049.97237067520 0.029769186873 -1050.12457151940 -0.152200844196 -1050.15265063943 -0.028079120032 -1050.15416157413 -0.001510934705 -1050.15438185380 -0.000220279671 -1050.15444950560 -0.000067651794 -1050.15445173776 -0.000002232162 -1050.15454682494 -0.000095087175 -1050.15454699093 -0.000000165991 -1050.15454706891 -0.000000077980 -1050.15454725313 -0.000000184224 -1050.15454727716 -0.000000024027 -1050.15454727794 -0.000000000784 -1050.15454727805 -0.000000000113 -1050.15454727808 -0.000000000023 -1050.15454727810 -0.000000000019 -1050.15454728 19 1.045852093138e+03 -4.746868990769e+03 1.510186948949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255475. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.19D-15 1.15D-09 XBig12= 3.05D+02 8.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 7.96D+01 2.47D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 3.68D-01 6.75D-02. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 1.63D-04 1.32D-03. 65 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 3.24D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 3.95D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 8.68D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.083 -11.451 162.249 24.302 14.593 129.035 262.625 -30.458 315.800 81.753 40.127 297.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1671.400S 2017-12-16T06:47:11.000+01:00 -88.11747 -18.82002 -18.77498 -10.04608 -9.94430 -9.94266 -9.92936 -9.91598 -9.91337 -9.91264 -9.90871 -9.90644 -9.90542 -9.90533 -9.90507 -9.90289 -7.71909 -5.74093 -5.73612 -5.73086 -1.02545 -0.94518 -0.80971 -0.77918 -0.74478 -0.68853 -0.67308 -0.67189 -0.64606 -0.61355 -0.55895 -0.54559 -0.52689 -0.51216 -0.48773 -0.46560 -0.45225 -0.44937 -0.41941 -0.41336 -0.41013 -0.39816 -0.38452 -0.37176 -0.36433 -0.35998 -0.35500 -0.35085 -0.33350 -0.32836 -0.32155 -0.31353 -0.30637 -0.29909 -0.29575 -0.28381 -0.24277 -0.22819 -0.22503 -0.21950 -0.20594 -0.06809 -0.04438 -0.03783 -0.03576 -0.00215 0.01863 0.03156 0.05462 0.08623 0.09424 0.10176 0.11538 0.12503 0.12978 0.13113 0.13302 0.13969 0.14091 0.15122 0.15947 0.16995 0.17686 0.18373 0.19547 0.21480 0.22272 0.23621 0.24121 0.25828 0.26343 0.27243 0.27725 0.27921 0.29232 0.29610 0.30504 0.31429 0.31899 0.32565 0.33265 0.34197 0.34844 0.35618 0.36331 0.37066 0.37365 0.37630 0.38588 0.39887 0.40208 0.41136 0.41585 0.42160 0.43267 0.43483 0.43864 0.45004 0.46328 0.47535 0.48840 0.49812 0.50853 0.52360 0.53974 0.54499 0.57597 0.58776 0.60052 0.60205 0.60825 0.61958 0.62553 0.63124 0.65481 0.67354 0.68652 0.68836 0.72347 0.73753 0.74838 0.76426 0.79243 0.81965 0.83825 0.85393 0.88716 0.89989 0.90776 0.91758 0.93088 0.94256 0.96766 0.98304 1.01014 1.03268 1.05287 1.07475 1.08923 1.12379 1.14197 1.16372 1.19356 1.22175 1.24718 1.26849 1.34560 1.37451 1.42007 1.49381 1.60578 1.70813 5.10760 5.11907 5.22888 7.42890 22.29290 22.36571 22.44442 22.50360 22.53919 22.55614 22.60222 22.63483 22.66662 22.67686 22.68152 22.72442 22.77990 41.44218 41.53561 191.68758 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 25 26 27 28 S O O C C C C C C C C C C C C C H H H H H H H H H H H H 0.273145 -0.404149 -0.234784 -0.194156 -0.608843 0.508866 -0.142160 0.173145 -0.283479 -0.385818 -0.410258 -0.135607 -0.226747 -0.227295 -0.515468 -0.240357 0.273566 0.246915 0.220479 0.279733 0.240180 0.230313 0.244313 0.224963 0.224006 0.263382 0.227703 0.378413 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 C C C C C C C C C C C C C 0.273145 -0.025736 -0.234784 0.079410 -0.141450 0.508866 -0.142160 0.173145 -0.003746 -0.145637 -0.179945 0.108705 -0.001785 -0.003289 -0.252085 -0.012655 0.00000 -1.11771112e-01 1.09148482e-01 -2.42254132e-01 1.60083120e+02 -1.14510597e+01 1.62249048e+02 2.43015482e+01 1.45933918e+01 1.29035006e+02 -14.3079 -3.1754 -0.0013 0.0008 0.0017 8.4491 21.3261 27.2344 36.3655 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 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|A|A|A|A|A|A|A|A|A|A|A|A 20.0581 26.9413 36.3189 42.2620 65.1992 105.7855 147.3649 157.8713 230.1929 271.1799 292.1930 352.3775 394.4261 403.4272 482.9635 497.0530 544.9782 555.7619 582.1159 611.2013 617.3176 618.0190 675.7133 694.8541 696.7975 704.5573 747.9280 764.8478 806.8858 817.9061 843.0043 853.6124 893.4707 912.9924 927.2990 937.4980 976.7586 985.9784 990.7053 995.6034 1027.0325 1035.2383 1050.6730 1076.7566 1085.2981 1124.6088 1165.6367 1172.6927 1188.2225 1217.0065 1220.8201 1238.6891 1303.1748 1305.0061 1330.9085 1337.3107 1364.9927 1383.3981 1440.5094 1469.7971 1472.4682 1484.4405 1547.3320 1593.2442 1614.6547 1655.3884 2999.0131 3049.5085 3073.7169 3111.6603 3123.1576 3134.4730 3145.9058 3162.9023 3167.0511 3184.5452 3238.2125 3499.1393 4.7370 7.5804 4.5493 6.8443 5.0369 5.7152 5.6248 5.9627 4.9165 8.8227 5.4996 2.2182 4.7237 2.8178 4.7565 3.5533 4.6931 3.3874 4.9017 3.0432 6.0005 2.0626 2.7456 6.3426 1.1897 1.8057 2.5707 2.5651 4.6125 4.5235 1.2909 1.2492 2.4299 1.3897 2.2790 1.9941 1.3925 3.3491 6.0623 1.3347 2.1813 1.8638 2.1566 1.2872 1.6060 1.8184 1.2405 1.0587 1.1158 2.4429 1.4148 1.3403 1.6071 1.4923 1.2832 1.9501 1.7996 7.4002 2.1681 2.9083 1.4420 2.3057 5.4932 6.0421 6.1436 8.3915 1.0625 1.0868 1.0984 1.0875 1.0859 1.0913 1.0961 1.1015 1.0904 1.0973 1.1001 1.0638 0.0011 0.0032 0.0035 0.0072 0.0126 0.0377 0.0720 0.0876 0.1535 0.3823 0.2766 0.1623 0.4330 0.2702 0.6537 0.5172 0.8212 0.6164 0.9786 0.6698 1.3473 0.4642 0.7386 1.8043 0.3403 0.5281 0.8473 0.8841 1.7693 1.7829 0.5405 0.5363 1.1429 0.6825 1.1546 1.0326 0.7827 1.9183 3.5057 0.7795 1.3556 1.1768 1.4027 0.8793 1.1146 1.3550 0.9930 0.8578 0.9281 2.1318 1.2424 1.2116 1.6080 1.4974 1.3392 2.0548 1.9756 8.3442 2.6507 3.7017 1.8421 2.9936 7.7489 9.0366 9.4370 13.5485 5.6306 5.9545 6.1141 6.2041 6.2404 6.3174 6.3912 6.4927 6.4437 6.5567 6.7968 7.6743 0.0188 1.6610 0.0260 1.4874 0.8004 0.6329 0.9559 1.2775 1.0749 0.8847 0.2042 1.0685 5.1670 0.0158 0.6893 7.1855 30.2342 21.6453 3.5548 52.4110 2.2211 78.5801 42.2213 6.3476 127.1952 48.4406 13.0107 33.6395 4.1927 12.2220 15.4326 0.2442 1.1874 2.1356 0.8085 5.3216 0.3210 45.4367 0.5570 1.7974 6.4764 8.5593 265.5912 2.6091 6.1162 4.7581 8.4322 0.7726 0.8256 0.5855 6.3364 19.3761 18.3670 11.9574 0.4842 26.5182 41.6315 0.3746 7.3115 10.9666 5.9755 14.8216 1.0521 1.6153 4.8144 200.7061 27.3035 0.3753 11.9775 9.2070 1.1787 14.6155 41.1960 20.8928 4.5733 2.6726 0.7098 22.9578 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 -0.07 -0.03 0.08 -0.04 0.07 0.02 0.03 0.06 0.03 -0.05 -0.01 0.01 -0.06 -0.04 0.03 0.00 -0.02 -0.02 -0.04 -0.03 0.04 -0.01 0.04 -0.03 0.00 -0.04 0.02 -0.10 0.14 0.07 0.16 -0.14 -0.10 0.00 -0.05 0.05 -0.03 0.17 0.09 0.23 -0.12 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