Gaussian 09 GINC-KIMIK2024 CBGUSER 000282568 EM64L-G09RevD.01 30-Mar-2018 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 296.2590999999998 0 1 AuxInfo=1/0/N:22,16,13,14,11,12,20,21,7,8,17,18,19,10,6,15,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s4s6;s9;s10;s10;s11;s12;s1;s13s14;s15;s15;;s17s19;s18s19;s19;s6;s7;s7;s8;s8;s11;s12;s5;s13;s14;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12796.inp" -scrdir="/scratch/" chk=000282568.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 000282568 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 32 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 15 5 9 30 7 8 9 23 8 24 25 26 27 10 11 12 13 28 14 29 16 31 16 32 17 18 33 20 34 21 35 20 21 22 36 37 38 39 40 1.4405 1.4505 1.7464 1.7141 1.359 1.3047 1.0313 1.5224 1.5248 1.4934 1.1004 1.513 1.0898 1.087 1.0871 1.088 1.4882 1.4016 1.4028 1.3978 1.0891 1.3972 1.09 1.3986 1.0889 1.3991 1.0892 1.4002 1.4008 1.0887 1.395 1.0967 1.3935 1.0972 1.4055 1.407 1.4917 1.0882 1.0882 1.099 1.1019 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 5 5 1 1 4 7 7 8 8 9 6 6 8 8 24 6 6 7 7 26 4 4 6 9 9 11 10 10 13 10 10 14 11 11 16 12 12 16 1 1 17 13 13 14 15 15 20 15 15 21 20 20 21 17 17 19 18 18 19 19 19 19 38 38 39 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 15 5 15 15 9 4 30 30 9 23 9 23 23 24 25 24 25 25 26 27 26 27 27 6 10 10 11 12 12 13 28 28 14 29 29 16 31 31 16 32 32 17 18 18 14 33 33 20 34 34 21 35 35 21 22 22 19 36 36 19 37 37 38 39 40 39 40 40 119.2668 108.7326 110.6698 101.3546 110.4269 105.0666 122.3966 113.8121 122.7717 121.831 121.8283 117.8375 119.6664 118.0611 111.2145 119.2771 119.0359 119.3307 120.0357 110.7607 119.1585 119.4135 119.9958 119.1828 110.7851 118.6087 126.4055 114.9751 120.1211 119.7357 120.1432 119.7746 119.8886 120.3367 119.7753 120.008 120.2156 120.1559 119.8621 119.9819 120.1447 119.8526 120.0027 120.2344 119.9228 119.8426 120.006 120.0135 119.9805 120.196 120.0113 119.7927 120.2391 119.9109 119.8492 119.5812 120.246 120.168 120.0821 119.8281 120.0897 120.0588 119.8882 120.053 112.5859 110.5893 112.5797 106.9079 106.9201 106.913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 3 3 15 15 2 2 3 3 5 5 9 9 5 5 9 9 23 23 9 9 23 23 7 7 8 8 23 23 24 24 25 25 4 4 6 6 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 32 1 1 18 18 1 1 17 17 15 15 34 34 15 15 35 35 21 21 22 22 20 20 22 22 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 15 15 15 15 15 15 5 5 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 4 30 4 30 4 30 17 18 17 18 17 18 1 30 6 10 24 25 24 25 26 27 26 27 4 10 4 10 4 10 26 27 26 27 11 12 11 12 13 28 13 28 14 29 14 29 16 31 16 31 16 32 16 32 14 33 14 33 13 33 13 33 20 34 20 34 21 35 21 35 19 36 19 36 19 37 19 37 17 36 17 36 18 37 18 37 38 39 40 38 39 40 64.051 -101.8105 -169.4629 24.6755 -54.4571 139.6814 -37.2346 142.5727 -171.5076 8.2997 79.9607 -100.232 -170.2345 -4.224 -178.2169 3.0347 -0.9673 -141.8651 143.0724 2.1746 138.4689 -2.8871 -2.388 -143.7441 17.9782 -163.133 88.5222 -92.5889 -128.1722 50.7167 -142.5096 -0.1647 0.1006 142.4455 -108.658 71.4229 72.5541 -107.365 179.9143 -0.21 -0.1669 179.7087 179.9938 0.3858 0.0748 -179.5333 0.1061 -179.9253 -179.769 0.1996 0.0785 -179.9145 179.6857 -0.3073 0.0467 -179.9988 -179.9219 0.0326 -0.1394 179.9061 179.8536 -0.1009 179.734 -0.2402 -0.0735 179.9523 -179.6744 -0.0143 0.1337 179.7938 0.0674 -179.8114 -179.9583 0.1628 -0.1873 179.7394 -179.8475 0.0791 -0.1199 179.7586 -179.316 0.5625 0.1798 -179.7467 179.3765 -0.55 -29.6984 89.8231 -150.6531 151.1103 -89.3682 30.1556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12814 LenP2D= 39749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.23D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00327 0.00589 0.00794 0.00877 0.01557 0.01610 0.01752 0.01798 0.01858 0.01879 0.02027 0.02074 0.02084 0.02085 0.02094 0.02106 0.02106 0.02110 0.02111 0.02115 0.02118 0.02128 0.02132 0.02158 0.02262 0.02345 0.02933 0.03080 0.03247 0.03483 0.03751 0.05387 0.07158 0.07319 0.08873 0.10276 0.10458 0.10686 0.11223 0.12069 0.13093 0.15272 0.15831 0.15898 0.15967 0.15993 0.16000 0.16000 0.16001 0.16003 0.16005 0.16014 0.16025 0.16063 0.16290 0.16760 0.17478 0.17993 0.21979 0.22008 0.22037 0.22366 0.23299 0.23595 0.24055 0.24204 0.24960 0.25092 0.25253 0.25345 0.25727 0.26513 0.26817 0.28818 0.30262 0.32444 0.33284 0.33464 0.33652 0.33728 0.33789 0.33998 0.34054 0.34083 0.34823 0.34853 0.34915 0.34924 0.34953 0.34998 0.35018 0.35023 0.35077 0.35163 0.35820 0.38947 0.41314 0.41734 0.41838 0.42025 0.42866 0.44993 0.45158 0.45640 0.45803 0.45907 0.46051 0.46458 0.49358 0.56791 0.61829 0.71496 0.96876 RFO step: Lambda=-1.67368120D-07. 1 2 3 0.00220807 0.00000156 0.00000000 0.00000092 0.00000042 0.00000042 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.07636 3.07759 3.64700 3.54017 2.60373 2.50538 1.97547 2.92124 2.93430 2.82337 2.06661 2.87749 2.06644 2.06699 2.06762 2.06678 2.83540 2.68261 2.68959 2.66926 2.07122 2.66829 2.07357 2.67277 2.07055 2.67308 2.07015 2.65148 2.65213 2.07016 2.66869 2.06785 2.66750 2.06842 2.68373 2.68505 2.86798 2.07126 2.07117 2.08583 2.09248 2.08566 2.13137 1.94477 1.89031 1.77560 1.91581 1.77105 2.12796 1.94527 1.84026 2.08719 2.08859 2.03665 2.09859 2.03489 1.99021 2.01299 2.04752 2.04995 2.07580 2.02028 2.05390 2.01262 2.07658 2.04613 2.02175 2.04377 2.17402 2.06515 2.10754 2.09989 2.07560 2.10322 2.08391 2.09598 2.10254 2.09199 2.08738 2.09821 2.09055 2.09442 2.09772 2.08911 2.09633 2.06417 2.05995 2.15882 2.08895 2.09712 2.09709 2.05146 2.10113 2.13052 2.05198 2.10351 2.12759 2.07282 2.10502 2.10506 2.11587 2.08092 2.08640 2.11542 2.08147 2.08629 1.94771 1.93247 1.94784 1.87199 1.88799 1.87242 0.61232 -1.67785 2.91042 0.62025 -1.39630 2.59671 -0.36049 2.75810 -2.72647 0.39212 1.68807 -1.47652 -2.62412 -0.46846 -3.01830 0.09894 0.01412 -2.46032 2.53069 0.05625 2.48157 -0.00422 -0.04876 -2.53454 -0.52209 2.64229 0.68399 -2.43482 -3.05429 0.11009 -2.57629 0.00177 0.00423 2.58230 -2.15740 1.00292 0.95956 -2.16330 -3.13863 0.01645 -0.01551 3.13958 3.13362 0.04655 0.01041 -3.07665 0.00732 -3.13492 3.13533 -0.00692 0.00291 -3.13021 3.09012 -0.04300 0.00617 3.14004 -3.13476 -0.00090 -0.01126 3.13807 3.12182 -0.01204 3.12123 -0.00675 0.00404 -3.12394 -3.11976 0.00722 -0.00251 3.12447 -0.00336 3.13859 3.12438 -0.01686 0.00025 3.14088 -3.12652 0.01412 0.00131 -3.14064 -3.11440 0.02683 0.00030 -3.14033 3.11601 -0.02462 -0.54076 1.54313 -2.65553 2.62720 -1.57210 0.51242 -0.00009 0.00012 -0.00004 0.00004 -0.00015 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00006 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00014 0.00006 -0.00028 -0.00016 -0.00026 0.00000 -0.00003 0.00024 -0.00006 -0.00004 -0.00001 0.00010 -0.00003 -0.00005 -0.00006 -0.00002 0.00001 -0.00005 -0.00006 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00002 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00005 -0.00001 -0.00046 0.00011 0.00042 0.00017 0.00008 -0.00038 0.00007 -0.00013 -0.00007 -0.00002 0.00017 0.00002 -0.00004 -0.00006 -0.00021 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0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00029 -0.00012 -0.00031 -0.00014 -0.00038 -0.00021 -0.00103 -0.00105 -0.00101 -0.00103 -0.00102 -0.00104 0.00063 0.00039 -0.00015 -0.00024 -0.00005 0.00024 -0.00020 0.00008 -0.00009 0.00029 -0.00019 0.00019 -0.00176 -0.00167 -0.00170 -0.00161 -0.00159 -0.00151 -0.00052 -0.00002 0.00015 0.00065 0.00149 0.00150 0.00140 0.00141 0.00000 -0.00008 -0.00002 -0.00010 0.00004 -0.00014 0.00005 -0.00013 -0.00001 -0.00005 0.00007 0.00003 -0.00005 -0.00008 0.00012 0.00009 0.00001 0.00001 0.00004 0.00004 0.00002 0.00002 0.00005 0.00005 0.00009 0.00006 0.00011 0.00008 -0.00012 0.00004 -0.00014 0.00002 -0.00003 -0.00007 -0.00001 -0.00004 0.00010 0.00011 -0.00006 -0.00006 0.00000 0.00004 0.00002 0.00005 -0.00004 -0.00004 -0.00005 -0.00006 0.00009 0.00009 0.00010 0.00011 0.00010 0.00012 -0.00017 0.00018 0.00009 -0.00006 -0.00028 0.00002 0.00007 0.00037 -0.00020 -0.00013 -0.00001 0.00026 -0.00005 -0.00007 -0.00008 -0.00004 0.00006 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00002 0.00002 -0.00009 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00009 -0.00013 0.00000 -0.00049 0.00000 0.00061 0.00018 0.00018 -0.00056 0.00000 -0.00019 -0.00011 0.00000 0.00020 0.00003 -0.00029 -0.00024 -0.00016 -0.00010 0.00054 -0.00003 -0.00040 -0.00003 -0.00031 0.00041 0.00011 -0.00026 0.00014 0.00004 -0.00020 0.00016 -0.00009 0.00004 0.00005 -0.00010 -0.00004 0.00015 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00017 0.00008 0.00010 0.00007 -0.00003 -0.00004 -0.00006 0.00001 0.00004 -0.00004 0.00000 0.00004 0.00008 -0.00002 -0.00006 -0.00004 0.00007 -0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00077 -0.00047 -0.00108 -0.00078 -0.00104 -0.00075 -0.00143 -0.00122 -0.00156 -0.00135 -0.00128 -0.00107 0.00074 0.00011 -0.00025 -0.00032 0.00024 0.00002 -0.00019 -0.00041 0.00018 0.00006 -0.00023 -0.00035 -0.00222 -0.00214 -0.00221 -0.00213 -0.00175 -0.00168 -0.00032 -0.00006 0.00037 0.00064 0.00152 0.00155 0.00144 0.00147 -0.00001 -0.00009 -0.00004 -0.00013 -0.00001 -0.00028 0.00002 -0.00024 0.00005 0.00007 0.00013 0.00016 0.00001 0.00003 0.00027 0.00028 -0.00002 -0.00012 -0.00005 -0.00014 -0.00001 0.00009 -0.00002 0.00007 0.00015 0.00019 -0.00007 -0.00003 -0.00013 -0.00008 0.00009 0.00013 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00010 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 3.07619 3.07777 3.64709 3.54012 2.60345 2.50540 1.97554 2.92161 2.93410 2.82324 2.06660 2.87775 2.06639 2.06692 2.06755 2.06674 2.83546 2.68252 2.68950 2.66926 2.07120 2.66828 2.07353 2.67274 2.07052 2.67303 2.07013 2.65150 2.65203 2.07014 2.66865 2.06784 2.66752 2.06842 2.68371 2.68500 2.86796 2.07123 2.07114 2.08580 2.09245 2.08563 2.13147 1.94464 1.89032 1.77511 1.91580 1.77166 2.12815 1.94545 1.83970 2.08719 2.08840 2.03654 2.09859 2.03509 1.99024 2.01270 2.04728 2.04980 2.07569 2.02082 2.05387 2.01222 2.07655 2.04582 2.02216 2.04389 2.17376 2.06529 2.10758 2.09969 2.07576 2.10313 2.08394 2.09603 2.10244 2.09194 2.08754 2.09818 2.09060 2.09440 2.09771 2.08911 2.09634 2.06399 2.06003 2.15892 2.08902 2.09709 2.09705 2.05140 2.10114 2.13056 2.05194 2.10352 2.12763 2.07290 2.10500 2.10500 2.11583 2.08098 2.08637 2.11538 2.08148 2.08633 1.94774 1.93241 1.94783 1.87200 1.88798 1.87246 0.61155 -1.67832 2.90935 0.61947 -1.39734 2.59597 -0.36192 2.75688 -2.72803 0.39077 1.68679 -1.47760 -2.62338 -0.46836 -3.01855 0.09862 0.01436 -2.46031 2.53050 0.05583 2.48175 -0.00415 -0.04899 -2.53489 -0.52431 2.64014 0.68178 -2.43696 -3.05604 0.10841 -2.57661 0.00171 0.00461 2.58293 -2.15588 1.00447 0.96101 -2.16182 -3.13864 0.01636 -0.01556 3.13945 3.13360 0.04627 0.01043 -3.07690 0.00737 -3.13485 3.13546 -0.00676 0.00292 -3.13018 3.09038 -0.04272 0.00616 3.13992 -3.13481 -0.00105 -0.01127 3.13816 3.12180 -0.01197 3.12138 -0.00656 0.00397 -3.12397 -3.11989 0.00714 -0.00242 3.12460 -0.00333 3.13862 3.12436 -0.01688 0.00019 3.14083 -3.12662 0.01402 0.00131 -3.14064 -3.11440 0.02684 0.00032 -3.14033 3.11602 -0.02462 -0.54059 1.54329 -2.65536 2.62736 -1.57194 0.51259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000021 0.008540 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.345747e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 15 5 9 30 7 8 9 23 8 24 25 26 27 10 11 12 13 28 14 29 16 31 16 32 17 18 33 20 34 21 35 20 21 22 36 37 38 39 40 1.6279 1.6286 1.9299 1.8734 1.3778 1.3258 1.0454 1.5459 1.5528 1.4941 1.0936 1.5227 1.0935 1.0938 1.0941 1.0937 1.5004 1.4196 1.4233 1.4125 1.096 1.412 1.0973 1.4144 1.0957 1.4145 1.0955 1.4031 1.4034 1.0955 1.4122 1.0943 1.4116 1.0946 1.4202 1.4209 1.5177 1.0961 1.096 1.1038 1.1073 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 5 5 1 1 4 7 7 8 8 9 6 6 8 8 24 6 6 7 7 26 4 4 6 9 9 11 10 10 13 10 10 14 11 11 16 12 12 16 1 1 17 13 13 14 15 15 20 15 15 21 20 20 21 17 17 19 18 18 19 19 19 19 38 38 39 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 15 5 15 15 9 4 30 30 9 23 9 23 23 24 25 24 25 25 26 27 26 27 27 6 10 10 11 12 12 13 28 28 14 29 29 16 31 31 16 32 32 17 18 18 14 33 33 20 34 34 21 35 35 21 22 22 19 36 36 19 37 37 38 39 40 39 40 40 122.1187 111.4272 108.3071 101.7344 109.7676 101.4738 121.9234 111.4558 105.4393 119.5871 119.6675 116.6916 120.2402 116.5906 114.0305 115.336 117.3142 117.4536 118.9344 115.7535 117.6798 115.3149 118.9794 117.2345 115.8378 117.0997 124.5619 118.3243 120.7534 120.315 118.9231 120.5056 119.399 120.0909 120.4666 119.8619 119.5982 120.2188 119.78 120.0013 120.1907 119.6969 120.1107 118.268 118.0266 123.6913 119.6882 120.156 120.1543 117.5398 120.3857 122.0697 117.57 120.5225 121.9021 118.7636 120.6085 120.611 121.2301 119.2277 119.5421 121.2048 119.2594 119.5358 111.5958 110.7222 111.6029 107.257 108.1741 107.282 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 3 3 15 15 2 2 3 3 5 5 9 9 5 5 9 9 23 23 9 9 23 23 7 7 8 8 23 23 24 24 25 25 4 4 6 6 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 32 1 1 18 18 1 1 17 17 15 15 34 34 15 15 35 35 21 21 22 22 20 20 22 22 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 15 15 15 15 15 15 5 5 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 4 30 4 30 4 30 17 18 17 18 17 18 1 30 6 10 24 25 24 25 26 27 26 27 4 10 4 10 4 10 26 27 26 27 11 12 11 12 13 28 13 28 14 29 14 29 16 31 16 31 16 32 16 32 14 33 14 33 13 33 13 33 20 34 20 34 21 35 21 35 19 36 19 36 19 37 19 37 17 36 17 36 18 37 18 37 38 39 40 38 39 35.0834 -96.134 166.7551 35.5377 -80.002 148.7806 -20.6547 158.0275 -156.2153 22.4669 96.7193 -84.5986 -150.3508 -26.8409 -172.936 5.6687 0.8091 -140.9662 144.998 3.2227 142.1833 -0.2415 -2.7938 -145.2186 -29.9135 151.3918 39.1896 -139.5051 -174.9977 6.3076 -147.6105 0.1016 0.2426 147.9547 -123.6099 57.4632 54.979 -123.9479 -179.8303 0.9428 -0.8887 179.8844 179.5429 2.667 0.5966 -176.2793 0.4196 -179.6179 179.6411 -0.3964 0.1665 -179.3476 177.0506 -2.4636 0.3537 179.9108 -179.6087 -0.0517 -0.6449 179.798 178.8672 -0.6898 178.8334 -0.3867 0.2315 -178.9885 -178.7488 0.4139 -0.1438 179.0189 -0.1923 179.828 179.0137 -0.966 0.0141 179.9591 -179.1362 0.8087 0.0748 -179.9455 -178.4422 1.5375 0.0173 -179.9276 178.5343 -1.4106 -30.9832 88.4148 -152.1509 150.5273 -90.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 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0.83024 0.88987 0.73362 1.11270 0.88153 0.91634 0.18773 -0.08661 0.26286 1.15921 0.83112 0.80840 0.85626 0.98003 0.91565 1.18671 0.34015 0.15594 0.45427 1.17421 0.81419 0.73284 0.53694 0.90997 0.85258 0.90334 0.12976 0.02535 0.14460 1.17419 0.81436 0.73261 0.59610 0.88425 0.91946 0.89170 0.13553 0.18112 0.16565 1.17422 0.81436 0.73713 0.57838 0.90554 0.90592 0.87654 0.18836 0.19089 0.12718 1.17428 0.81400 0.75546 0.41457 0.86607 0.90541 0.82701 0.08035 -0.01376 0.21338 1.17432 0.81387 0.75409 0.41470 0.88179 0.83871 0.90394 -0.06064 0.09615 -0.12425 1.17437 0.81398 0.75433 0.53561 0.89026 0.83427 0.90143 0.13581 0.20675 0.12455 1.17436 0.81400 0.75171 0.54433 0.88641 0.82197 0.92040 0.08945 0.17297 0.22845 1.17439 0.81411 0.75603 0.51260 0.88207 0.82108 0.91803 0.05537 0.13546 0.16055 1.17439 0.81412 0.75640 0.51030 0.88725 0.82868 0.90429 0.09414 0.20557 0.04464 1.17418 0.81391 0.74871 0.52640 0.86002 0.90932 0.92269 0.07602 0.04391 0.03613 1.17439 0.81414 0.75616 0.52502 0.89929 0.82310 0.89700 0.16468 0.15973 0.02522 1.17439 0.81397 0.75990 0.51528 0.85636 0.86637 0.89096 0.10285 -0.00346 0.20184 1.17438 0.81399 0.75538 0.54078 0.84577 0.91641 0.85552 0.07426 0.19249 0.07922 1.17443 0.81400 0.76574 0.36324 0.83743 0.87804 0.86311 0.02167 -0.10328 -0.09782 1.17435 0.81403 0.75180 0.54388 0.85430 0.90481 0.87452 0.12500 0.23123 0.12538 1.17435 0.81404 0.75234 0.54038 0.86224 0.88111 0.88886 0.17113 0.07838 0.21246 1.17415 0.81431 0.72432 0.72603 0.90585 0.91726 0.93043 0.18171 0.20948 0.23315 0.51328 0.22935 0.51336 0.23816 0.51645 0.24604 0.51673 0.23875 0.51577 0.25606 0.51817 0.23828 0.51701 0.21509 0.47525 0.16847 0.51887 0.24722 0.51848 0.24465 0.51869 0.24488 0.50847 0.20969 0.50774 0.20867 0.51778 0.23134 0.51763 0.23265 0.51143 0.25619 0.50724 0.24724 0.51137 0.25701 0.0635 4.7611 3.4156 5.8599 -106.0206 -145.1909 -136.3405 -12.9579 -6.0952 -5.7918 23.1634 -16.0069 -7.1565 -12.9579 -6.0952 -5.7918 -7.1178 89.4805 24.0571 28.5555 5.9946 45.4166 23.0096 26.7411 -0.5244 18.4951 -7260.5021 -2563.5974 -1019.2350 -321.1087 -95.4997 -34.5448 -124.8396 -51.6223 -123.8243 -1671.4414 -1366.3107 -570.1307 -35.6300 -43.8113 5.2553 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 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,16,13,14,11,12,20,21,7,8,17,18,19,10,6,15,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s4s6;s9;s10;s10;s11;s12;s1;s13s14;s15;s15;;s17s19;s18s19;s19;s6;s7;s7;s8;s8;s11;s12;s5;s13;s14;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627939 0.000000 1.628590 2.849858 0.000000 2.751050 3.151659 3.976636 0.000000 1.929908 2.944525 2.766817 1.377834 0.000000 5.087393 5.046187 6.340569 2.407205 3.701877 0.000000 5.186683 4.765032 6.658046 2.940518 4.307934 1.545853 0.000000 5.486375 5.487582 6.892494 3.005467 4.310906 1.552764 1.522703 0.000000 3.969983 4.220458 5.028638 1.325791 2.363901 1.494065 2.628355 2.641981 0.000000 4.675895 5.093213 5.326392 2.503198 2.908741 2.571139 3.935886 3.894455 1.500429 0.000000 5.872682 6.439581 6.429236 3.609151 3.987068 3.160988 4.693801 4.285261 2.538657 1.419576 0.000000 4.625724 4.944651 4.969123 3.175715 3.173429 3.689926 4.832651 5.104030 2.536295 1.423268 2.448509 0.000000 6.809569 7.432227 7.097355 4.839368 4.975060 4.501722 6.021169 5.677558 3.835936 2.458887 1.412513 2.825152 0.000000 5.772600 6.184731 5.813007 4.526733 4.353753 4.885740 6.128100 6.316813 3.834260 2.461171 2.825903 1.411998 2.446044 0.000000 1.873380 2.841768 2.868025 3.474814 2.944904 5.644140 5.545331 5.525995 4.791799 5.757047 6.752370 6.069194 7.831593 7.254235 0.000000 6.769240 7.326734 6.827894 5.214630 5.129180 5.220876 6.639610 6.562303 4.345396 2.844991 2.450846 2.450196 1.414369 1.414533 8.055237 0.000000 2.822761 3.104725 4.108799 3.806442 3.766701 5.572399 5.116286 5.165064 5.067945 6.284772 7.285977 6.747123 8.499548 8.044827 1.403102 8.838129 0.000000 2.819577 4.091675 3.143770 4.406142 3.630168 6.600458 6.685144 6.434195 5.653356 6.435750 7.258395 6.757707 8.231408 7.797623 1.403445 8.475902 2.474475 0.000000 4.670604 5.403499 5.434061 5.670613 5.415387 7.371976 7.070898 6.691920 6.869216 7.969090 8.708487 8.562304 9.868188 9.742430 2.797438 10.342282 2.467973 2.467731 0.000000 4.133347 4.497062 5.241431 4.951942 4.947375 6.506806 5.988817 5.815114 6.149150 7.395685 8.258524 7.987556 9.500689 9.268459 2.407353 9.958373 1.412208 2.835836 1.420168 0.000000 4.130870 5.218788 4.533375 5.421686 4.845886 7.397067 7.360062 6.955317 6.635007 7.523578 8.235441 7.996762 9.265347 9.057665 2.407495 9.642828 2.836337 1.411582 1.420867 2.444939 0.000000 6.187766 6.867410 6.898472 7.054231 6.870151 8.566104 8.198764 7.704248 8.192099 9.316379 9.957440 9.993136 11.129900 11.164698 4.314869 11.690609 3.856706 3.856486 1.517667 2.552461 2.553093 0.000000 6.027147 5.959141 7.177974 3.347830 4.538361 1.093601 2.259285 2.264339 2.181497 2.673768 2.928988 3.763300 4.120696 4.746999 6.696241 4.899988 6.664271 7.616714 8.438708 7.593577 8.433102 9.612695 0.000000 4.382474 3.794576 5.921114 2.609369 3.865958 2.243248 1.093510 2.247155 2.770736 4.178763 5.168800 4.876250 6.485674 6.253967 4.745742 6.952099 4.255985 5.988165 6.391782 5.228893 6.699339 7.583542 3.128676 0.000000 6.140478 5.533436 7.609095 3.972693 5.327734 2.266679 1.093803 2.264206 3.515511 4.647594 5.321622 5.465341 6.569256 6.683417 6.547802 7.169956 6.026709 7.729651 8.008384 6.859725 8.379377 9.081150 2.539595 1.852450 0.000000 6.567293 6.570938 7.955574 4.055268 5.332759 2.277418 2.264983 1.094140 3.535033 4.591050 4.704600 5.871586 6.031903 6.978149 6.519094 7.051798 6.095181 7.358826 7.433672 6.599203 7.769637 8.312129 2.550992 3.156628 2.582001 0.000000 4.947957 5.163910 6.347556 2.725681 3.867854 2.249346 2.244782 1.093694 2.789280 4.111572 4.539995 5.313234 5.947543 6.556270 4.704742 6.827476 4.349623 5.509655 5.671548 4.889982 5.935265 6.665292 3.133969 2.527356 3.155137 1.853745 0.000000 6.262228 6.855443 6.966388 3.797137 4.357954 2.984929 4.506988 3.782520 2.745366 2.178089 1.096044 3.441495 2.179205 3.921944 6.865601 3.443945 7.269403 7.334603 8.526239 8.099601 8.158648 9.670209 2.733697 5.119162 5.127028 4.016580 4.028051 0.000000 4.041268 4.122451 4.410200 3.058442 2.988075 3.907484 4.748316 5.285978 2.749022 2.187450 3.444473 1.097286 3.921445 2.174461 5.663755 3.440791 6.312635 6.479936 8.301283 7.636912 7.774254 9.776802 4.148781 4.575672 5.366444 6.162425 5.465047 4.350603 0.000000 2.427246 3.390362 2.718764 2.100849 1.045374 4.120037 4.919859 4.996877 2.646016 2.633346 3.719432 2.498629 4.462806 3.515399 3.769752 4.381669 4.715274 4.311794 6.316416 5.919998 5.608081 7.778242 4.775661 4.558621 5.867186 5.978025 4.692373 4.323101 2.339597 0.000000 7.768196 8.453649 8.039322 5.733506 5.893538 5.207548 6.747222 6.236921 4.712562 3.448846 2.175566 3.920835 1.095686 3.439926 8.667050 2.179618 9.320899 8.978244 10.535081 10.236962 9.930770 11.724090 4.727284 7.309251 7.250614 6.433182 6.512356 2.506246 5.017035 5.432702 0.000000 6.099364 6.425407 5.936030 5.260765 4.946576 5.786545 6.911982 7.244883 4.708816 3.450789 3.921292 2.174036 3.440387 1.095479 7.726700 2.180768 8.576229 8.267355 10.329388 9.854233 9.590019 11.787260 5.671008 6.937682 7.427974 7.950747 7.478287 5.017333 2.497014 4.014896 4.347599 0.000000 7.704475 8.287327 7.612837 6.290019 6.123038 6.287085 7.708228 7.623829 5.440875 3.940469 3.443571 3.442959 2.181107 2.181237 9.023053 1.095479 9.863523 9.373096 11.313439 10.981702 10.549331 12.655786 5.901214 8.033679 8.198328 8.067045 7.897287 4.349026 4.344649 5.313477 2.512554 2.514423 0.000000 2.930164 2.641773 4.416128 3.599807 3.841686 5.120852 4.441055 4.765083 4.778215 6.087030 7.181958 6.517186 8.432593 7.875854 2.172399 8.740467 1.094257 3.455380 3.469388 2.198341 3.930204 4.748860 6.197316 3.479067 5.254831 5.714183 4.127033 7.197554 5.995175 4.771896 9.299810 8.388478 9.790706 0.000000 2.927236 4.411458 2.689971 4.649223 3.605580 6.942557 7.226912 6.967686 5.819049 6.359323 7.133969 6.538210 7.953347 7.428525 2.174413 8.087925 3.456586 1.094561 3.468538 3.930074 2.196284 4.747530 7.892591 6.577096 8.290928 7.905326 6.091732 7.313618 6.302630 4.049236 8.689149 7.827326 8.906687 4.342775 0.000000 4.992263 5.086967 6.211279 5.549556 5.757332 6.794202 6.062472 5.931443 6.661278 8.007828 8.859806 8.666527 10.161475 9.995166 3.403339 10.678311 2.169624 3.931896 2.180189 1.096061 3.439258 2.756162 7.862650 5.324526 6.815268 6.614143 5.071512 8.629074 8.302752 6.760863 10.882784 10.607481 11.728026 2.528609 5.026109 0.000000 4.988815 6.192140 5.126031 6.282759 5.602696 8.257504 8.325298 7.815840 7.445286 8.218164 8.823035 8.682656 9.769030 9.646613 3.403629 10.151742 3.932352 2.169370 2.180711 3.439060 1.096016 2.756751 9.260910 7.716439 9.361326 8.583013 6.771544 8.729047 8.527151 6.271204 10.367796 10.168814 11.001193 5.026180 2.525896 4.346332 0.000000 6.684538 7.211588 7.586459 7.215623 7.238455 8.454996 7.966917 7.432251 8.274348 9.491827 10.094664 10.274430 11.334044 11.496696 4.837855 11.985479 4.112980 4.615324 2.180534 2.720867 3.426770 1.103771 9.480129 7.415485 8.773214 7.934979 6.426381 9.716858 10.082658 8.207476 11.899634 12.177406 12.983430 4.840669 5.578117 2.518307 3.749099 0.000000 6.638910 7.216687 7.248259 7.814215 7.563873 9.418879 8.971953 8.603001 9.009562 10.138270 10.859842 10.720135 12.019537 11.896518 4.806046 12.502542 4.338606 4.347407 2.172248 3.070342 3.082837 1.107294 10.485718 8.272655 9.827295 9.248445 7.592110 10.631769 10.418843 8.441196 12.656859 12.453215 13.461739 5.182724 5.194687 3.174844 3.195176 1.780326 0.000000 6.683066 7.556461 7.242785 7.466757 7.194359 8.986278 8.776822 8.130885 8.554793 9.575712 10.094369 10.287516 11.203939 11.381372 4.837673 11.806065 4.619344 4.108043 2.180556 3.431068 2.714855 1.103684 9.998378 8.242378 9.700168 8.691122 7.055248 9.768576 10.164512 8.051395 11.723294 12.028532 12.729318 5.584743 4.831779 3.756423 2.506985 1.787839 1.780542 0.000000 0.4161800 0.1360748 0.1217179 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12561 LenP2D= 38562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.36210060889 -1314.22973685732 0.132363751567 -1314.77771888326 -0.547982025936 -1314.80182143987 -0.024102556609 -1314.99697191497 -0.195150475107 -1315.01863996844 -0.021668053464 -1315.02289132415 -0.004251355710 -1315.02342009268 -0.000528768537 -1315.02343623610 -0.000016143414 -1315.02343895850 -0.000002722405 -1315.02328651300 0.000152445507 -1315.02328683848 -0.000000325480 -1315.02328685189 -0.000000013410 -1315.02328723263 -0.000000380745 -1315.02328726306 -0.000000030429 -1315.02328726433 -0.000000001268 -1315.02328726455 -0.000000000224 -1315.02328726459 -0.000000000038 -1315.02328726455 0.000000000038 -1315.02328726 19 1.311480630295e+03 -6.883892910118e+03 2.355781372070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49978337e-02 1.87315950e+00 1.34381915e+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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 0.026136812 0.082919893 0.071823989 -0.001488621 0.003856042 -0.192959195 -0.003841442 -0.158587258 0.089438176 -0.006315505 0.007497804 -0.005524666 0.030429706 0.021867995 0.013104547 0.001837430 -0.008173619 -0.007761470 -0.011107318 -0.000102981 -0.007933630 0.004667258 0.012671158 0.012333765 0.002260110 0.010340488 -0.003176187 -0.013954089 -0.001639369 -0.003434385 -0.000939220 0.004999409 0.006079800 -0.001041913 -0.004929410 -0.006653216 0.002738518 0.003490442 0.009773913 0.006913032 -0.006970913 -0.006081601 -0.044147636 0.041150695 0.022478310 0.009369769 -0.004350102 0.003224165 0.009522405 0.004533705 -0.016520095 0.007003274 -0.017596681 0.008537222 -0.003625025 0.004093761 0.003818769 0.000276005 -0.000548173 -0.000576897 -0.001127725 0.001322798 -0.000766259 -0.009985669 0.008064203 0.004715034 -0.001334999 0.004449258 0.003144719 0.000338449 -0.005365837 0.003957900 0.004910493 0.005096171 -0.002956326 0.003593021 0.005157921 -0.003652989 -0.003875004 -0.005844671 0.002372351 -0.002357685 0.002319613 0.002236261 -0.001682377 -0.000738194 -0.003680567 -0.006672260 -0.007337221 0.000253162 0.001601980 0.001030868 0.004309406 0.002560954 -0.002712435 -0.002443664 0.004123156 -0.001819170 0.001662340 -0.000084852 -0.001966892 0.000826428 0.001346612 0.000303255 -0.001756925 -0.000951235 0.004133929 -0.001880909 -0.002316590 -0.001077564 0.003842659 0.001084032 0.002823602 -0.002140563 -0.003724998 -0.000586586 -0.001297804 -0.000138852 -0.001775934 0.003264433 0.192959195 0.027696110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1315.10097412351 -1315.10105087231 -0.000076748796 -1315.10104914862 0.000001723682 -1315.10105133028 -0.000002181660 -1315.10105135350 -0.000000023217 -1315.10105145296 -0.000000099463 -1315.10105145853 -0.000000005561 -1315.10105145876 -0.000000000236 -1315.10105145882 -0.000000000060 -1315.10105145879 0.000000000028 -1315.10105146 10 1.309476421163e+03 -6.748911956699e+03 2.289979865893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.292061 -18.765178 -18.763518 -14.056844 -14.037480 -9.957678 -9.955866 -9.939596 -9.933526 -9.933135 -9.932065 -9.925849 -9.925552 -9.921707 -9.920602 -9.920323 -9.920233 -9.919776 -9.918787 -9.907027 -9.905131 -9.902377 -7.883601 -5.903521 -5.901671 -5.900695 -0.973530 -0.923852 -0.878049 -0.806772 -0.800431 -0.786276 -0.744811 -0.729786 -0.699750 -0.693468 -0.688810 -0.661096 -0.614661 -0.594791 -0.573410 -0.561994 -0.552288 -0.537735 -0.537344 -0.524735 -0.491111 -0.482735 -0.459196 -0.445475 -0.440591 -0.436958 -0.424293 -0.422235 -0.414185 -0.404078 -0.398323 -0.394590 -0.390947 -0.388903 -0.386954 -0.357757 -0.355642 -0.347664 -0.338403 -0.335124 -0.332966 -0.326712 -0.321256 -0.319180 -0.315305 -0.281794 -0.271256 -0.263021 -0.249652 -0.249379 -0.241808 -0.241366 -0.240468 -0.238680 -0.236250 -0.226393 -0.192107 -0.099403 -0.074880 -0.066871 -0.058891 -0.052873 -0.028612 -0.017535 0.007527 0.019209 0.065901 0.077301 0.080857 0.082461 0.089121 0.096608 0.100677 0.101605 0.107453 0.112108 0.120536 0.125201 0.128984 0.131619 0.140040 0.144400 0.148188 0.149277 0.153423 0.163454 0.167219 0.174188 0.184914 0.188296 0.203002 0.205764 0.211589 0.213183 0.225869 0.233765 0.242944 0.248682 0.253080 0.257730 0.267347 0.269842 0.272246 0.278828 0.279600 0.282844 0.288881 0.295554 0.304209 0.315769 0.322793 0.328490 0.330912 0.337295 0.343286 0.349064 0.350460 0.352656 0.358005 0.360972 0.364696 0.374082 0.378477 0.382693 0.382991 0.389101 0.392942 0.396468 0.399322 0.404687 0.411052 0.420319 0.423380 0.426975 0.428848 0.435844 0.439860 0.459333 0.465233 0.472367 0.480104 0.487260 0.494205 0.509992 0.513370 0.515600 0.526198 0.540878 0.557987 0.581961 0.596706 0.606516 0.610694 0.613751 0.614892 0.627716 0.636885 0.640546 0.652562 0.654859 0.669884 0.701467 0.709295 0.718739 0.736292 0.753765 0.765932 0.769222 0.785274 0.796022 0.824518 0.831813 0.874183 0.881022 0.891751 0.902608 0.920971 0.930868 0.936985 0.944981 0.951520 0.968190 0.984722 1.001779 1.011451 1.017084 1.026031 1.034477 1.051711 1.059882 1.073697 1.080782 1.095534 1.117535 1.130910 1.143881 1.158051 1.162638 1.202580 1.208286 1.220202 1.240498 1.256362 1.258698 1.284486 1.344442 1.376789 1.424226 1.436772 1.470399 1.486322 1.569314 5.078625 5.086203 5.143397 7.402602 22.273673 22.299372 22.488038 22.512753 22.534276 22.540942 22.554706 22.591222 22.596834 22.614181 22.637693 22.640723 22.664819 22.668475 22.684466 22.761762 22.762130 31.408814 31.527054 41.434484 41.447263 191.643486 121.098001 29.118845 29.118927 22.047563 22.046160 15.953173 15.955034 15.956804 15.954510 15.954641 15.954139 15.954988 15.955036 15.954561 15.954982 15.955190 15.956139 15.956305 15.956635 15.955982 15.957591 15.957213 18.406558 17.468622 17.475081 17.476299 2.502007 2.132349 2.853990 1.543307 1.567815 1.484010 1.910655 1.654889 1.624122 1.735668 1.607372 1.889722 1.954969 1.868727 1.464387 1.444572 1.524641 1.338363 1.602203 1.538829 1.186833 1.363969 1.585703 1.290176 1.376382 1.430153 1.645553 1.305082 1.349218 1.527059 1.179480 1.357362 2.357090 0.938896 1.246424 1.324380 1.237429 1.195904 1.030613 1.472064 1.245441 1.377914 1.353041 1.144839 1.375057 1.411614 1.352399 1.909009 1.965422 1.295257 1.312505 1.284776 1.947422 1.674952 2.099277 2.030909 1.817037 2.841745 2.030422 1.888706 1.393207 1.395123 1.986140 2.404337 2.752101 2.920258 1.431976 1.715080 1.288916 1.267090 1.214196 1.374762 1.207748 1.252575 1.260114 1.318407 1.177205 1.156403 1.231699 1.199744 1.320753 1.288438 1.343212 1.276676 1.253204 1.760270 1.150799 1.659731 1.060373 0.863141 0.939227 1.112165 1.247408 1.648799 1.113879 1.382033 1.333762 1.236463 1.132183 1.261598 1.221366 1.239542 1.351679 1.358991 1.647207 1.667729 1.323576 1.366916 1.614980 1.498370 1.934913 1.573449 1.545155 1.570439 1.572847 1.616955 1.674817 1.894529 1.974979 1.633458 1.759495 1.627716 1.822747 1.874105 1.728776 1.868667 1.879276 2.250098 2.080007 2.189497 1.675669 1.720445 2.433075 2.231805 1.875707 2.383302 2.268584 1.836789 2.021761 2.086223 1.966363 2.202735 2.081287 2.074127 2.265034 2.275037 2.450106 2.680358 2.260615 2.474279 2.009044 3.388750 3.012423 2.617607 2.259750 2.214287 2.108430 2.231518 1.997079 2.256609 2.201096 2.369643 2.539265 2.496372 2.405119 2.283449 2.488388 2.183126 2.572006 2.680330 2.513425 2.609191 2.766283 3.006530 2.890882 2.943019 2.927526 2.828999 2.961181 2.974397 2.955293 2.858456 2.930307 2.993764 3.018599 3.051413 3.022429 3.080044 2.977790 2.777909 2.711958 2.745416 2.908316 2.693740 2.781710 2.689395 2.682667 2.548813 2.765336 2.607293 2.879801 2.970923 2.556936 2.855410 2.896871 2.797135 3.161666 4.721177 3.210879 3.601444 3.282428 4.568157 13.891455 13.804162 13.878701 29.744458 57.408143 57.411753 57.421744 57.411611 57.413296 57.406432 57.407975 57.402378 57.402302 57.380040 57.383943 57.392124 57.383534 57.392739 57.396108 57.382464 57.381990 80.086031 80.054052 105.855049 105.853217 495.406075 1.309476421163D+03 PT7681.600S 2018-03-30T23:34:57.000+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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C 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 H H H H H H 1.152366 -0.509805 -0.577275 0.111961 -0.687751 -0.223771 -0.494972 -0.498517 -0.036771 0.307337 -0.371338 -0.404055 -0.229665 -0.219765 -0.111294 -0.238726 -0.178445 -0.248209 0.483449 -0.399298 -0.375289 -0.816697 0.257371 0.248486 0.237509 0.244520 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22730 0.97859 1.00421 1.15043 0.58958 1.79761 1.79663 1.79592 0.20998 0.20843 0.20871 0.69747 0.70232 0.69162 0.54113 0.34516 0.35974 1.13288 0.85888 0.98192 1.01540 1.22525 1.18154 0.84799 0.49777 0.48063 0.29783 1.13287 0.85889 0.98041 1.01577 1.22662 0.84535 1.18738 0.50809 0.30091 0.48538 1.15979 0.83023 0.88611 0.77389 1.07078 0.90747 0.91673 0.18490 0.02026 0.26460 1.15974 0.83054 0.85935 0.89602 0.97077 0.88914 1.05472 0.29735 0.10347 0.44679 1.17423 0.81419 0.73169 0.57726 0.90101 0.85289 0.90269 0.16256 0.04744 0.12834 1.17425 0.81434 0.73552 0.60624 0.90275 0.92276 0.84506 0.18451 0.20139 0.09178 1.17427 0.81436 0.73776 0.59116 0.88927 0.90007 0.87576 0.18266 0.19282 0.12691 1.17439 0.81398 0.76509 0.39459 0.85025 0.90848 0.80149 0.01973 -0.01671 0.21499 1.17436 0.81391 0.75277 0.44002 0.85738 0.87689 0.86664 -0.00559 -0.03185 -0.06446 1.17440 0.81401 0.75306 0.55828 0.85830 0.89421 0.85548 0.12302 0.20982 0.13445 1.17438 0.81401 0.74974 0.56354 0.87052 0.86581 0.87588 0.16889 0.11517 0.22622 1.17442 0.81414 0.75607 0.52494 0.86293 0.87126 0.86808 0.12163 0.04657 0.18281 1.17442 0.81414 0.75619 0.52810 0.85684 0.88747 0.85823 0.07648 0.18250 0.09029 1.17444 0.81390 0.75152 0.57637 0.79698 0.88664 0.89275 0.03290 0.06258 0.04116 1.17443 0.81417 0.75669 0.53408 0.87363 0.87396 0.85218 0.17668 0.09367 0.08350 1.17440 0.81404 0.75702 0.53911 0.86300 0.84969 0.89813 0.08116 0.06202 0.19686 1.17439 0.81404 0.75665 0.53879 0.86383 0.89385 0.85449 0.08806 0.19767 0.05642 1.17446 0.81405 0.76308 0.38630 0.85018 0.85244 0.85622 -0.00655 -0.06523 -0.07659 1.17440 0.81406 0.75314 0.55111 0.86144 0.88169 0.86676 0.12961 0.22426 0.10719 1.17440 0.81406 0.75343 0.55007 0.86255 0.86237 0.88445 0.13273 0.10967 0.22001 1.17419 0.81433 0.72357 0.73280 0.88890 0.92199 0.92365 0.16936 0.22375 0.22681 0.51616 0.23166 0.50866 0.22855 0.51353 0.24553 0.51380 0.24818 0.50976 0.23321 0.51490 0.23564 0.51436 0.21085 0.48324 0.19760 0.51542 0.25400 0.51518 0.24862 0.51526 0.24992 0.50669 0.21071 0.50726 0.21047 0.51437 0.24246 0.51440 0.24257 0.50932 0.26077 0.50549 0.25086 0.50945 0.26088 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 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C 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 H H H H H H 0.954072 -0.520095 -0.541672 -0.014771 -0.507872 -0.292302 -0.478600 -0.485039 0.073736 0.319947 -0.375024 -0.424174 -0.222846 -0.224659 -0.029253 -0.232979 -0.235418 -0.238180 0.451633 -0.363671 -0.363762 -0.799352 0.252184 0.262786 0.240943 0.238013 0.257033 0.249457 0.274788 0.319163 0.230579 0.236201 0.234827 0.282593 0.282274 0.243176 0.243039 0.229906 0.243650 0.229671 0.00000 6.79430372e-02 1.55794724e+00 1.43623758e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1727 3.9599 3.6506 5.3886 -100.0180 -138.3899 -140.0390 -9.4676 -4.8196 -5.4794 26.1309 -12.2409 -13.8900 -9.4676 -4.8196 -5.4794 -37.7744 46.0223 21.0388 41.6121 0.8047 68.0465 11.8828 8.0762 1.6547 19.2485 -8096.9429 -2381.4551 -1197.7807 -326.6976 19.1107 -26.6636 -1.0440 -24.7602 -5.6383 -1754.2504 -1555.8205 -566.1220 -11.9741 -34.1223 23.1821 0 -1315.1010515 9.128E-9 4.343E-5 19.4277046,-9.1007942,-10.3269104,-7.0389447,-3.5832492,-4.0737733 C01 [X(C17H18N2O2S1)] 0.067943 1.5579472 1.4362376 @ 0.000029014 0.000178350 -0.000128461 -0.000011659 -0.000025007 0.000085134 0.000031379 -0.000101961 0.000045824 0.000001944 -0.000177745 0.000091879 -0.000006039 0.000106782 -0.000085952 0.000000912 -0.000046154 0.000069356 -0.000041913 0.000029733 -0.000152639 -0.000005544 0.000047037 0.000075789 -0.000007326 0.000084484 -0.000062912 0.000069752 -0.000040709 0.000049739 -0.000036053 0.000001453 -0.000015543 -0.000012683 0.000015252 -0.000040162 0.000007447 -0.000019689 -0.000015493 0.000008479 0.000005739 0.000007318 -0.000105797 0.000005145 0.000060033 -0.000025531 0.000008301 -0.000015809 0.000028250 0.000000331 -0.000004103 0.000035732 -0.000001589 -0.000046731 0.000027504 -0.000020462 -0.000006611 -0.000012045 0.000014195 0.000009908 -0.000030979 0.000011493 0.000018455 0.000006448 -0.000006230 0.000006088 0.000001923 -0.000003428 -0.000000884 0.000003006 -0.000005038 0.000043190 0.000009803 -0.000001480 0.000044608 0.000007535 -0.000019632 -0.000011856 0.000014696 -0.000024878 -0.000019932 0.000006695 -0.000008926 -0.000011152 -0.000002208 0.000013412 0.000005259 -0.000004306 -0.000007250 -0.000000469 -0.000001300 -0.000012951 -0.000012967 -0.000000528 0.000008262 -0.000007729 -0.000003012 0.000001520 -0.000016138 -0.000002175 0.000002385 0.000004921 -0.000002079 -0.000000775 0.000001325 -0.000001324 -0.000005292 0.000015971 0.000006015 0.000000052 -0.000006673 -0.000000374 -0.000008967 0.000015900 0.000012436 0.000000898 0.000011323 0.000003907 0.000003336 0.000000196 296.2590999999998 AuxInfo=1/0/N:22,16,13,14,11,12,20,21,7,8,17,18,19,10,6,15,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s4s6;s9;s10;s10;s11;s12;s1;s13s14;s15;s15;;s17s19;s18s19;s19;s6;s7;s7;s8;s8;s11;s12;s5;s13;s14;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000282568 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:22,16,13,14,11,12,20,21,7,8,17,18,19,10,6,15,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s4s6;s9;s10;s10;s11;s12;s1;s13s14;s15;s15;;s17s19;s18s19;s19;s6;s7;s7;s8;s8;s11;s12;s5;s13;s14;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13745.inp" -scrdir="/scratch/" chk=000282568-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 000282568 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 32 16 16 14 14 12 12 12 12 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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 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| 0.000206 0.000050 0.090912 0.027092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.739031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.3546282266 264 612 264 83 83 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 40 40 40 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 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,16,13,14,11,12,20,21,7,8,17,18,19,10,6,15,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s4s6;s9;s10;s10;s11;s12;s1;s13s14;s15;s15;;s17s19;s18s19;s19;s6;s7;s7;s8;s8;s11;s12;s5;s13;s14;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627939 0.000000 1.628590 2.849859 0.000000 2.751049 3.151659 3.976635 0.000000 1.929908 2.944525 2.766818 1.377833 0.000000 5.087393 5.046187 6.340569 2.407205 3.701877 0.000000 5.186682 4.765032 6.658045 2.940518 4.307933 1.545853 0.000000 5.486375 5.487582 6.892495 3.005468 4.310906 1.552765 1.522703 0.000000 3.969982 4.220458 5.028637 1.325791 2.363901 1.494066 2.628355 2.641982 0.000000 4.675895 5.093213 5.326392 2.503199 2.908740 2.571139 3.935885 3.894456 1.500428 0.000000 5.872682 6.439582 6.429236 3.609151 3.987067 3.160988 4.693801 4.285261 2.538657 1.419576 0.000000 4.625724 4.944651 4.969124 3.175716 3.173429 3.689926 4.832651 5.104031 2.536295 1.423268 2.448509 0.000000 6.809569 7.432227 7.097355 4.839369 4.975059 4.501721 6.021168 5.677558 3.835936 2.458887 1.412513 2.825151 0.000000 5.772600 6.184731 5.813007 4.526733 4.353752 4.885740 6.128099 6.316813 3.834260 2.461171 2.825903 1.411998 2.446043 0.000000 1.873380 2.841768 2.868025 3.474814 2.944905 5.644140 5.545331 5.525996 4.791799 5.757047 6.752371 6.069194 7.831593 7.254236 0.000000 6.769240 7.326734 6.827894 5.214630 5.129179 5.220875 6.639610 6.562303 4.345396 2.844991 2.450846 2.450196 1.414369 1.414532 8.055237 0.000000 2.822762 3.104725 4.108799 3.806442 3.766701 5.572400 5.116286 5.165065 5.067945 6.284772 7.285978 6.747124 8.499549 8.044827 1.403102 8.838129 0.000000 2.819577 4.091675 3.143770 4.406141 3.630168 6.600458 6.685143 6.434195 5.653355 6.435749 7.258394 6.757707 8.231408 7.797623 1.403445 8.475901 2.474475 0.000000 4.670604 5.403499 5.434060 5.670612 5.415387 7.371976 7.070898 6.691921 6.869216 7.969090 8.708487 8.562305 9.868188 9.742430 2.797437 10.342282 2.467973 2.467731 0.000000 4.133347 4.497062 5.241431 4.951942 4.947375 6.506806 5.988817 5.815114 6.149150 7.395685 8.258524 7.987556 9.500690 9.268459 2.407354 9.958373 1.412208 2.835836 1.420168 0.000000 4.130871 5.218788 4.533375 5.421686 4.845887 7.397068 7.360062 6.955318 6.635008 7.523578 8.235442 7.996763 9.265347 9.057666 2.407495 9.642828 2.836337 1.411582 1.420866 2.444939 0.000000 6.187766 6.867410 6.898472 7.054230 6.870151 8.566104 8.198763 7.704248 8.192099 9.316379 9.957440 9.993136 11.129900 11.164698 4.314869 11.690608 3.856706 3.856486 1.517667 2.552461 2.553093 0.000000 6.027147 5.959141 7.177973 3.347831 4.538360 1.093601 2.259286 2.264339 2.181497 2.673767 2.928987 3.763299 4.120696 4.746998 6.696241 4.899988 6.664272 7.616714 8.438708 7.593577 8.433102 9.612695 0.000000 4.382474 3.794576 5.921114 2.609370 3.865958 2.243248 1.093510 2.247155 2.770736 4.178763 5.168800 4.876250 6.485674 6.253967 4.745742 6.952099 4.255986 5.988165 6.391782 5.228893 6.699339 7.583542 3.128677 0.000000 6.140477 5.533436 7.609095 3.972693 5.327733 2.266679 1.093804 2.264206 3.515512 4.647594 5.321622 5.465341 6.569256 6.683417 6.547802 7.169956 6.026709 7.729650 8.008384 6.859725 8.379376 9.081149 2.539595 1.852449 0.000000 6.567293 6.570939 7.955574 4.055269 5.332759 2.277418 2.264983 1.094139 3.535034 4.591050 4.704599 5.871586 6.031903 6.978149 6.519095 7.051798 6.095182 7.358826 7.433673 6.599203 7.769638 8.312130 2.550992 3.156628 2.582002 0.000000 4.947957 5.163911 6.347556 2.725681 3.867855 2.249346 2.244781 1.093694 2.789281 4.111572 4.539995 5.313234 5.947543 6.556270 4.704742 6.827476 4.349624 5.509655 5.671549 4.889982 5.935265 6.665291 3.133969 2.527356 3.155136 1.853745 0.000000 6.262228 6.855443 6.966388 3.797138 4.357954 2.984928 4.506987 3.782520 2.745366 2.178089 1.096044 3.441495 2.179205 3.921944 6.865602 3.443945 7.269403 7.334603 8.526240 8.099602 8.158649 9.670209 2.733696 5.119162 5.127027 4.016580 4.028051 0.000000 4.041268 4.122452 4.410201 3.058442 2.988075 3.907484 4.748316 5.285978 2.749021 2.187449 3.444473 1.097286 3.921444 2.174462 5.663755 3.440791 6.312635 6.479936 8.301283 7.636912 7.774254 9.776802 4.148781 4.575672 5.366444 6.162425 5.465047 4.350603 0.000000 2.427246 3.390363 2.718764 2.100849 1.045374 4.120037 4.919858 4.996877 2.646016 2.633345 3.719432 2.498629 4.462805 3.515399 3.769753 4.381669 4.715275 4.311794 6.316416 5.919998 5.608081 7.778242 4.775661 4.558621 5.867186 5.978025 4.692373 4.323101 2.339597 0.000000 7.768196 8.453649 8.039322 5.733506 5.893537 5.207547 6.747221 6.236921 4.712562 3.448845 2.175566 3.920835 1.095686 3.439926 8.667050 2.179618 9.320899 8.978243 10.535081 10.236962 9.930770 11.724089 4.727283 7.309251 7.250614 6.433182 6.512356 2.506246 5.017035 5.432702 0.000000 6.099364 6.425408 5.936030 5.260765 4.946576 5.786545 6.911982 7.244883 4.708816 3.450789 3.921292 2.174036 3.440386 1.095479 7.726701 2.180768 8.576229 8.267355 10.329388 9.854234 9.590020 11.787260 5.671007 6.937682 7.427974 7.950747 7.478287 5.017334 2.497014 4.014896 4.347599 0.000000 7.704475 8.287328 7.612837 6.290020 6.123038 6.287085 7.708228 7.623830 5.440875 3.940469 3.443572 3.442959 2.181106 2.181237 9.023054 1.095479 9.863523 9.373095 11.313439 10.981703 10.549332 12.655786 5.901214 8.033679 8.198329 8.067045 7.897287 4.349026 4.344649 5.313477 2.512554 2.514423 0.000000 2.930164 2.641774 4.416128 3.599807 3.841686 5.120852 4.441055 4.765083 4.778215 6.087030 7.181958 6.517187 8.432593 7.875854 2.172398 8.740467 1.094256 3.455380 3.469387 2.198340 3.930204 4.748859 6.197316 3.479067 5.254831 5.714183 4.127033 7.197554 5.995175 4.771897 9.299810 8.388479 9.790707 0.000000 2.927236 4.411459 2.689971 4.649223 3.605581 6.942558 7.226912 6.967687 5.819049 6.359324 7.133969 6.538211 7.953347 7.428526 2.174414 8.087925 3.456586 1.094561 3.468538 3.930075 2.196284 4.747529 7.892592 6.577097 8.290929 7.905327 6.091733 7.313619 6.302631 4.049237 8.689149 7.827327 8.906688 4.342776 0.000000 4.992264 5.086967 6.211279 5.549556 5.757333 6.794202 6.062473 5.931444 6.661278 8.007828 8.859806 8.666528 10.161475 9.995166 3.403339 10.678311 2.169625 3.931897 2.180189 1.096061 3.439258 2.756161 7.862650 5.324526 6.815268 6.614144 5.071513 8.629075 8.302753 6.760863 10.882784 10.607482 11.728026 2.528609 5.026109 0.000000 4.988815 6.192140 5.126031 6.282759 5.602697 8.257504 8.325297 7.815840 7.445286 8.218164 8.823036 8.682656 9.769030 9.646613 3.403629 10.151742 3.932352 2.169370 2.180711 3.439060 1.096016 2.756751 9.260910 7.716439 9.361326 8.583014 6.771545 8.729048 8.527152 6.271205 10.367796 10.168815 11.001193 5.026180 2.525895 4.346332 0.000000 6.684538 7.211588 7.586459 7.215623 7.238456 8.454996 7.966917 7.432252 8.274349 9.491827 10.094664 10.274430 11.334044 11.496697 4.837856 11.985479 4.112980 4.615324 2.180535 2.720866 3.426771 1.103771 9.480130 7.415485 8.773214 7.934979 6.426382 9.716858 10.082658 8.207477 11.899635 12.177406 12.983431 4.840668 5.578118 2.518307 3.749100 0.000000 6.638910 7.216687 7.248259 7.814214 7.563874 9.418879 8.971952 8.603001 9.009562 10.138270 10.859842 10.720135 12.019537 11.896518 4.806046 12.502542 4.338606 4.347407 2.172248 3.070342 3.082837 1.107294 10.485718 8.272654 9.827294 9.248445 7.592110 10.631769 10.418843 8.441196 12.656859 12.453216 13.461739 5.182723 5.194687 3.174843 3.195176 1.780325 0.000000 6.683066 7.556462 7.242785 7.466757 7.194359 8.986278 8.776822 8.130885 8.554794 9.575712 10.094370 10.287516 11.203940 11.381372 4.837673 11.806065 4.619344 4.108044 2.180557 3.431068 2.714854 1.103685 9.998378 8.242379 9.700168 8.691123 7.055249 9.768576 10.164512 8.051396 11.723293 12.028533 12.729318 5.584743 4.831779 3.756424 2.506985 1.787839 1.780542 0.000000 C17H18N2O2S 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 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,16,13,14,11,12,20,21,7,8,17,18,19,10,6,15,9,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s4s6;s9;s10;s10;s11;s12;s1;s13s14;s15;s15;;s17s19;s18s19;s19;s6;s7;s7;s8;s8;s11;s12;s5;s13;s14;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4161800 0.1360748 0.1217179 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= 14878 NPrTT= 75206 LenC2= 12561 LenP2D= 38562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.40504927833 -1313.85710558245 0.547943695880 -1314.43351617439 -0.576410591944 -1314.56110609489 -0.127589920493 -1315.00153614074 -0.440430045850 -1315.00465304326 -0.003116902524 -1315.09063545607 -0.085982412813 -1315.09915133814 -0.008515882065 -1315.10048974739 -0.001338409248 -1315.10089756341 -0.000407816025 -1315.10093862586 -0.000041062448 -1315.10094894603 -0.000010320168 -1315.10106519577 -0.000116249739 -1315.10106532343 -0.000000127658 -1315.10106575095 -0.000000427528 -1315.10106632998 -0.000000579025 -1315.10106688164 -0.000000551659 -1315.10106689304 -0.000000011399 -1315.10106689544 -0.000000002402 -1315.10106689580 -0.000000000358 -1315.10106689585 -0.000000000050 -1315.10106689583 0.000000000017 -1315.10106690 22 1.309476319074e+03 -6.748911959181e+03 2.289979944985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134337. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.98D+02 1.12D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.58D+02 2.95D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.12D+00 1.31D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.52D-04 1.73D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.14D-07 2.19D-05. 10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 9.86D-12 3.23D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.90D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.854 18.389 232.751 3.474 2.025 184.292 490.973 24.302 504.840 22.536 15.582 414.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3835S 2018-03-30T23:51:07.000+02:00 -88.29206 -18.76518 -18.76352 -14.05684 -14.03748 -9.95768 -9.95586 -9.93960 -9.93352 -9.93314 -9.93206 -9.92585 -9.92555 -9.92171 -9.92060 -9.92033 -9.92024 -9.91978 -9.91879 -9.90703 -9.90513 -9.90238 -7.88360 -5.90352 -5.90167 -5.90069 -0.97353 -0.92385 -0.87805 -0.80677 -0.80043 -0.78629 -0.74481 -0.72978 -0.69975 -0.69346 -0.68881 -0.66110 -0.61466 -0.59479 -0.57341 -0.56199 -0.55229 -0.53774 -0.53734 -0.52473 -0.49112 -0.48274 -0.45920 -0.44548 -0.44059 -0.43696 -0.42429 -0.42223 -0.41418 -0.40408 -0.39832 -0.39458 -0.39095 -0.38890 -0.38695 -0.35775 -0.35564 -0.34766 -0.33840 -0.33512 -0.33297 -0.32671 -0.32126 -0.31918 -0.31531 -0.28179 -0.27126 -0.26302 -0.24965 -0.24938 -0.24181 -0.24136 -0.24047 -0.23868 -0.23625 -0.22639 -0.19210 -0.09940 -0.07488 -0.06687 -0.05889 -0.05287 -0.02861 -0.01753 0.00753 0.01921 0.06590 0.07730 0.08086 0.08246 0.08912 0.09660 0.10067 0.10160 0.10745 0.11211 0.12053 0.12520 0.12898 0.13162 0.14004 0.14440 0.14819 0.14928 0.15342 0.16345 0.16722 0.17419 0.18492 0.18830 0.20300 0.20577 0.21159 0.21318 0.22587 0.23377 0.24295 0.24868 0.25308 0.25773 0.26735 0.26985 0.27225 0.27884 0.27961 0.28284 0.28889 0.29556 0.30421 0.31577 0.32279 0.32849 0.33091 0.33730 0.34329 0.34907 0.35046 0.35265 0.35800 0.36097 0.36469 0.37408 0.37846 0.38269 0.38297 0.38910 0.39294 0.39646 0.39932 0.40468 0.41104 0.42032 0.42337 0.42697 0.42884 0.43584 0.43986 0.45933 0.46523 0.47237 0.48010 0.48726 0.49421 0.51000 0.51336 0.51560 0.52619 0.54087 0.55798 0.58196 0.59671 0.60652 0.61069 0.61375 0.61489 0.62772 0.63687 0.64054 0.65256 0.65487 0.66987 0.70147 0.70930 0.71874 0.73630 0.75377 0.76594 0.76922 0.78528 0.79603 0.82452 0.83182 0.87418 0.88102 0.89175 0.90261 0.92097 0.93087 0.93699 0.94498 0.95152 0.96819 0.98473 1.00178 1.01145 1.01710 1.02603 1.03448 1.05172 1.05989 1.07370 1.08079 1.09556 1.11754 1.13091 1.14388 1.15806 1.16264 1.20258 1.20828 1.22020 1.24050 1.25636 1.25870 1.28449 1.34444 1.37679 1.42423 1.43677 1.47040 1.48632 1.56932 5.07863 5.08621 5.14340 7.40261 22.27367 22.29937 22.48804 22.51275 22.53428 22.54094 22.55471 22.59122 22.59683 22.61418 22.63769 22.64072 22.66482 22.66847 22.68447 22.76176 22.76213 31.40882 31.52706 41.43449 41.44726 191.64349 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 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C C 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 H H H H H H 0.954078 -0.520100 -0.541675 -0.014781 -0.507884 -0.292334 -0.478595 -0.485057 0.073824 0.320031 -0.375093 -0.424252 -0.222858 -0.224654 -0.029270 -0.232988 -0.235481 -0.238066 0.451639 -0.363718 -0.363742 -0.799339 0.252195 0.262783 0.240939 0.238020 0.257038 0.249459 0.274802 0.319162 0.230588 0.236202 0.234835 0.282598 0.282261 0.243171 0.243045 0.229900 0.243647 0.229671 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 17 18 19 20 21 22 S O O N N C C C C C C C C C C C C C C C C C 0.954078 -0.520100 -0.541675 -0.014781 -0.188722 -0.040139 0.025128 0.010002 0.073824 0.320031 -0.125634 -0.149450 0.007731 0.011548 -0.029270 0.001847 0.047117 0.044195 0.451639 -0.120546 -0.120697 -0.096122 0.00000 -6.37754260e-02 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