Gaussian 09 GINC-KIMIK2035 CBGUSER 000195162 EM64L-G09RevD.01 2-Nov-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 294.2184999999998 0 1 AuxInfo=1/0/N:13,14,21,19,20,16,17,9,11,10,18,8,15,12,7,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1,18.1/rA:40SOOO1O1O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s2;s7s8;s7;s3s8;s2s4s7;s10;s10;s1;s15;s15;;s16s18;s17s18;s18;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10344.inp" -scrdir="/scratch/" chk=000195162.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 000195162 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 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 2 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 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 1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 3 5 6 15 8 12 11 12 9 10 12 9 11 22 23 24 13 14 25 26 27 28 29 30 31 32 33 16 17 19 34 20 35 19 20 21 36 37 38 39 40 1.7161 1.4426 1.4373 1.7069 1.4674 1.4011 1.4287 1.2051 1.491 1.4981 1.4119 1.546 1.5322 1.1126 1.1085 1.1148 1.5312 1.5298 1.1278 1.1138 1.1091 1.0957 1.0967 1.0989 1.0983 1.0966 1.0955 1.4016 1.402 1.3933 1.097 1.393 1.099 1.4074 1.406 1.4902 1.0886 1.0932 1.0979 1.1021 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 3 3 3 5 5 6 8 1 9 9 10 2 2 2 9 9 11 7 7 7 8 8 23 7 7 7 13 13 14 3 3 3 8 8 26 2 2 4 10 10 10 28 28 29 10 10 10 31 31 32 1 1 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 18 38 38 39 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 5 6 15 6 15 15 12 11 10 12 12 9 11 22 11 22 22 8 23 24 23 24 24 13 14 25 14 25 25 8 26 27 26 27 27 4 7 7 28 29 30 29 30 30 31 32 33 32 33 33 16 17 17 19 34 34 20 35 35 20 21 21 18 36 36 18 37 37 38 39 40 39 40 40 104.3334 103.8083 101.7086 121.3227 112.1369 110.9469 110.5776 118.2452 120.0606 109.942 119.4332 105.3775 107.8483 104.0813 115.1744 112.771 110.7012 103.6805 109.1062 112.3544 111.9993 111.5547 108.1382 111.9086 109.0809 105.3212 111.7654 109.2254 109.3168 108.9263 111.8012 105.6238 110.6025 110.6953 109.0903 120.1812 109.4148 130.2764 111.0898 112.4713 111.6567 107.1275 107.2332 106.9711 111.3352 110.6466 112.5606 107.3507 107.4742 107.2268 120.0895 120.1787 119.7317 120.2892 119.9325 119.7783 120.1685 120.5616 119.2636 119.4259 120.6742 119.8997 120.1112 119.855 120.0336 120.2666 119.3499 120.3714 113.2403 110.8257 111.7841 106.9794 107.0899 106.5575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 5 6 15 3 3 5 5 6 6 12 12 12 8 8 1 1 1 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 2 2 2 11 11 11 22 22 22 2 2 2 9 9 9 22 22 22 7 7 7 14 14 14 25 25 25 7 7 7 13 13 13 25 25 25 1 1 17 17 1 1 16 16 15 15 34 34 15 15 35 35 20 20 21 21 19 19 21 21 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 15 15 15 15 15 15 8 8 8 12 12 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 11 11 11 16 17 16 17 16 17 9 11 22 4 7 8 26 27 8 23 24 8 23 24 13 14 25 13 14 25 2 4 2 4 7 23 24 7 23 24 7 23 24 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 37 38 39 40 38 39 40 -7.6373 -135.6131 109.1159 111.4931 -68.3981 -137.5753 42.5335 1.5961 -178.295 -2.7602 -126.2668 116.111 179.95 -3.7477 -130.7591 -8.2249 110.3057 -154.7556 85.7507 -34.1622 -10.2687 -129.7624 110.3247 65.7984 -58.3973 -175.6352 -75.3737 160.4306 43.1927 9.0604 -175.1301 153.8019 -30.3885 7.686 125.1812 -113.4468 126.4045 -116.1004 5.2716 -105.213 12.2822 133.6542 84.6269 -38.6263 -159.6586 -32.7065 -155.9597 83.008 -162.112 74.6347 -46.3976 179.2442 -60.6831 59.5888 -58.074 61.9986 -177.7295 63.021 -176.9063 -56.6344 -50.3825 -169.6779 70.3717 -174.6625 66.0422 -53.9083 64.2954 -54.9999 -174.9504 -179.7308 0.2204 0.1608 -179.8879 179.0802 -0.0049 -0.8114 -179.8964 0.32 -179.557 -179.6313 0.4917 0.9796 -177.7578 -179.9235 1.3391 -0.1551 179.7217 179.9962 -0.127 -0.4948 178.2296 179.3551 -1.9205 -13.0562 107.1676 -134.1233 167.0958 -72.6804 46.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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= 14196 NPrTT= 71373 LenC2= 12892 LenP2D= 40858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.77D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00237 0.00356 0.00369 0.00373 0.00436 0.00692 0.00979 0.01280 0.01558 0.01834 0.01908 0.02021 0.02062 0.02079 0.02100 0.02125 0.02155 0.02180 0.03124 0.03900 0.04054 0.04234 0.04368 0.04686 0.05261 0.05460 0.05502 0.05645 0.05672 0.05799 0.05948 0.05993 0.06383 0.07172 0.07337 0.07830 0.08244 0.09217 0.10908 0.11711 0.12916 0.14271 0.15439 0.15935 0.15981 0.15991 0.16000 0.16000 0.16001 0.16001 0.16003 0.16010 0.16030 0.16043 0.16165 0.16347 0.16849 0.17179 0.18180 0.18830 0.20116 0.20776 0.21999 0.22748 0.23430 0.23571 0.24338 0.24740 0.24988 0.25093 0.25198 0.27041 0.28542 0.29353 0.29608 0.30918 0.31219 0.32013 0.32189 0.32259 0.32409 0.32763 0.32874 0.33361 0.33448 0.33526 0.33575 0.33804 0.33827 0.33881 0.33913 0.34004 0.34048 0.34074 0.34178 0.34315 0.34459 0.34836 0.34915 0.35010 0.41100 0.41292 0.41857 0.42460 0.43847 0.44832 0.45196 0.45768 0.47394 0.60825 0.72079 1.00261 1.01101 RFO step: Lambda=-3.47300205D-08. 1 2 3 0.00164066 0.00000171 0.00000000 0.00000148 0.00000014 0.00000014 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 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 A71 A72 A73 A74 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 D93 D94 D95 D96 D97 D98 D99 3.63498 3.06922 3.05044 3.53753 2.82359 2.69864 2.76948 2.36197 2.78610 2.80173 2.61904 2.94102 2.89354 2.09224 2.08533 2.09210 2.92598 2.91544 2.09041 2.09906 2.09332 2.08782 2.08952 2.08663 2.08647 2.08684 2.09036 2.65294 2.65464 2.66962 2.06812 2.66502 2.06676 2.68383 2.68687 2.86657 2.07066 2.06950 2.08453 2.09144 2.08756 1.84911 1.84997 1.75738 2.11560 1.94381 1.90929 1.89987 1.97631 2.16517 1.96393 2.11589 1.82833 1.91333 1.86266 2.00477 1.94487 1.90344 1.78254 1.95033 1.94187 1.94662 1.93009 1.91004 1.94250 1.93552 1.82441 1.95854 1.89320 1.90399 1.92905 1.92265 1.88059 1.91188 1.92246 1.89676 2.13621 1.89658 2.25036 1.92039 1.94581 1.93236 1.88013 1.88993 1.89352 1.93681 1.91629 1.94758 1.89002 1.89592 1.87529 2.05025 2.06709 2.16584 2.04643 2.10771 2.12903 2.04664 2.12294 2.11340 2.07413 2.10989 2.09912 2.11625 2.07869 2.08824 2.11700 2.06695 2.09908 1.95131 1.93306 1.94209 1.87787 1.88908 1.86707 0.06211 -2.20659 2.08810 1.81689 -1.32200 -2.51206 0.63224 -0.12620 3.01809 -0.22690 -2.38673 1.83736 -3.09032 0.05903 -2.07075 0.04451 2.11105 -3.13125 1.06913 -1.07167 -0.28111 -2.36392 1.77847 1.16947 -1.02402 -3.07352 -1.65650 2.43319 0.38370 0.15071 -2.98246 3.01016 -0.12301 0.29441 2.37983 -1.77355 2.39445 -1.80333 0.32648 -1.71319 0.37223 2.50203 1.25126 -0.87037 -2.95577 -0.80124 -2.92287 1.27492 -2.99840 1.16316 -0.92224 3.06956 -1.12875 0.98104 -1.03297 1.05191 -3.12149 1.07175 -3.12655 -1.01677 -0.94526 -3.03407 1.17185 -3.12976 1.06463 -1.01264 1.05496 -1.03385 -3.11111 3.13951 0.00351 -0.00496 -3.14095 3.13345 0.01350 -0.00525 -3.12520 0.00871 -3.13667 -3.13855 -0.00075 0.01201 -3.11076 3.13209 0.00932 -0.00228 -3.14006 -3.13431 0.01109 -0.00849 3.11395 3.12361 -0.03714 -0.24077 1.85335 -2.35541 2.91052 -1.27855 0.79588 -0.00005 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 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0.00019 0.00006 0.00007 0.00011 -0.00016 0.00009 -0.00019 0.00006 0.00011 -0.00008 0.00014 -0.00006 0.00012 0.00018 -0.00013 -0.00007 -0.00002 -0.00010 0.00017 0.00009 -0.00001 -0.00007 0.00003 -0.00003 -0.00004 0.00004 -0.00008 0.00000 -0.00092 -0.00097 -0.00095 -0.00087 -0.00093 -0.00091 -0.00004 -0.00004 -0.00011 -0.00004 -0.00025 0.00007 -0.00005 -0.00003 -0.00005 -0.00005 -0.00006 0.00010 0.00011 0.00002 0.00002 -0.00003 -0.00007 0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00009 0.00011 -0.00021 0.00014 0.00010 -0.00013 0.00007 0.00016 0.00010 0.00010 0.00002 0.00016 0.00006 -0.00012 -0.00020 0.00000 0.00001 0.00001 -0.00009 0.00007 0.00000 0.00004 -0.00008 -0.00004 -0.00001 0.00005 0.00004 0.00008 0.00001 -0.00001 -0.00012 0.00008 -0.00004 0.00002 -0.00007 0.00005 -0.00014 0.00006 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00005 0.00005 -0.00003 0.00002 0.00001 0.00004 0.00008 -0.00012 -0.00005 0.00001 0.00002 -0.00006 0.00003 0.00005 0.00017 0.00002 -0.00010 -0.00222 -0.00207 -0.00236 -0.00221 -0.00226 -0.00211 0.00053 0.00039 0.00052 -0.00002 -0.00004 0.00059 0.00050 0.00045 -0.00045 -0.00035 -0.00036 0.00083 0.00093 0.00091 -0.00009 -0.00004 -0.00003 -0.00148 -0.00143 -0.00142 -0.00051 -0.00053 0.00072 0.00070 -0.00080 -0.00083 -0.00084 -0.00066 -0.00070 -0.00070 -0.00098 -0.00101 -0.00102 0.00007 0.00008 0.00016 -0.00012 -0.00010 -0.00003 0.00015 0.00017 0.00024 0.00046 0.00039 0.00049 0.00037 0.00030 0.00040 0.00045 0.00038 0.00048 0.00012 0.00012 0.00011 0.00014 0.00014 0.00014 0.00005 0.00006 0.00005 0.00008 0.00029 -0.00008 0.00012 -0.00003 0.00014 0.00013 0.00030 0.00000 -0.00001 -0.00021 -0.00022 -0.00010 -0.00004 -0.00026 -0.00020 0.00003 0.00004 0.00005 0.00005 0.00002 -0.00004 0.00000 -0.00006 -0.00198 -0.00208 -0.00200 -0.00196 -0.00206 -0.00198 3.63494 3.06918 3.05033 3.53749 2.82334 2.69870 2.76943 2.36194 2.78604 2.80167 2.61898 2.94112 2.89365 2.09226 2.08535 2.09207 2.92590 2.91551 2.09042 2.09908 2.09330 2.08784 2.08951 2.08661 2.08648 2.08683 2.09035 2.65294 2.65462 2.66960 2.06812 2.66501 2.06675 2.68384 2.68686 2.86656 2.07066 2.06948 2.08454 2.09145 2.08754 1.84910 1.85000 1.75728 2.11571 1.94360 1.90943 1.89996 1.97618 2.16524 1.96409 2.11600 1.82843 1.91335 1.86282 2.00482 1.94475 1.90324 1.78254 1.95033 1.94188 1.94654 1.93016 1.91004 1.94254 1.93544 1.82438 1.95853 1.89325 1.90403 1.92912 1.92266 1.88058 1.91176 1.92254 1.89672 2.13623 1.89651 2.25041 1.92024 1.94587 1.93244 1.88012 1.88994 1.89353 1.93680 1.91629 1.94753 1.89001 1.89594 1.87532 2.05022 2.06708 2.16589 2.04643 2.10772 2.12902 2.04659 2.12294 2.11345 2.07413 2.10984 2.09917 2.11623 2.07871 2.08825 2.11703 2.06704 2.09896 1.95127 1.93307 1.94211 1.87781 1.88911 1.86712 0.06228 -2.20656 2.08800 1.81467 -1.32407 -2.51442 0.63003 -0.12846 3.01598 -0.22637 -2.38634 1.83789 -3.09034 0.05899 -2.07016 0.04500 2.11150 -3.13170 1.06878 -1.07203 -0.28028 -2.36299 1.77939 1.16938 -1.02407 -3.07355 -1.65798 2.43176 0.38228 0.15020 -2.98299 3.01088 -0.12231 0.29362 2.37900 -1.77439 2.39378 -1.80402 0.32578 -1.71417 0.37121 2.50101 1.25133 -0.87029 -2.95561 -0.80135 -2.92297 1.27489 -2.99824 1.16333 -0.92200 3.07002 -1.12836 0.98153 -1.03260 1.05220 -3.12109 1.07220 -3.12618 -1.01629 -0.94515 -3.03394 1.17197 -3.12962 1.06477 -1.01250 1.05501 -1.03379 -3.11106 3.13958 0.00380 -0.00504 -3.14083 3.13342 0.01363 -0.00512 -3.12490 0.00871 -3.13667 -3.13876 -0.00096 0.01192 -3.11080 3.13183 0.00911 -0.00225 -3.14003 -3.13427 0.01114 -0.00846 3.11391 3.12361 -0.03720 -0.24275 1.85127 -2.35741 2.90856 -1.28061 0.79390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.008173 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.158301e-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 1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 3 5 6 15 8 12 11 12 9 10 12 9 11 22 23 24 13 14 25 26 27 28 29 30 31 32 33 16 17 19 34 20 35 19 20 21 36 37 38 39 40 1.9235 1.6242 1.6142 1.872 1.4942 1.4281 1.4655 1.2499 1.4743 1.4826 1.3859 1.5563 1.5312 1.1072 1.1035 1.1071 1.5484 1.5428 1.1062 1.1108 1.1077 1.1048 1.1057 1.1042 1.1041 1.1043 1.1062 1.4039 1.4048 1.4127 1.0944 1.4103 1.0937 1.4202 1.4218 1.5169 1.0957 1.0951 1.1031 1.1067 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 3 3 3 5 5 6 8 1 9 9 10 2 2 2 9 9 11 7 7 7 8 8 23 7 7 7 13 13 14 3 3 3 8 8 26 2 2 4 10 10 10 28 28 29 10 10 10 31 31 32 1 1 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 18 38 38 39 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 5 6 15 6 15 15 12 11 10 12 12 9 11 22 11 22 22 8 23 24 23 24 24 13 14 25 14 25 25 8 26 27 26 27 27 4 7 7 28 29 30 29 30 30 31 32 33 32 33 33 16 17 17 19 34 34 20 35 35 20 21 21 18 36 36 18 37 37 38 39 40 39 40 40 105.9463 105.9957 100.6904 121.2148 111.3722 109.3943 108.8543 113.2342 124.0552 112.5246 121.2316 104.7555 109.6257 106.7225 114.8646 111.4326 109.0589 102.132 111.7454 111.2609 111.5333 110.586 109.4371 111.2972 110.8971 104.5312 112.2162 108.4724 109.0906 110.5262 110.1598 107.7496 109.5429 110.1488 108.6764 122.3959 108.6659 128.9364 110.03 111.4866 110.7164 107.7237 108.2851 108.4906 110.9708 109.7951 111.5879 108.2901 108.6282 107.4463 117.4708 118.4354 124.0937 117.2519 120.7628 121.9844 117.264 121.6356 121.0886 118.8387 120.888 120.271 121.2523 119.1001 119.6473 121.2951 118.4276 120.2684 111.8019 110.7564 111.2735 107.5942 108.2361 106.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 5 6 15 3 3 5 5 6 6 12 12 12 8 8 1 1 1 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 2 2 2 11 11 11 22 22 22 2 2 2 9 9 9 22 22 22 7 7 7 14 14 14 25 25 25 7 7 7 13 13 13 25 25 25 1 1 17 17 1 1 16 16 15 15 34 34 15 15 35 35 20 20 21 21 19 19 21 21 19 19 19 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 15 15 15 15 15 15 8 8 8 12 12 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 11 11 11 16 17 16 17 16 17 9 11 22 4 7 8 26 27 8 23 24 8 23 24 13 14 25 13 14 25 2 4 2 4 7 23 24 7 23 24 7 23 24 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 37 38 39 40 38 39 3.5584 -126.4281 119.6395 104.1003 -75.7449 -143.9304 36.2244 -7.231 172.9238 -13.0007 -136.7494 105.2731 -177.0624 3.3822 -118.6453 2.5502 120.9544 -179.4074 61.2565 -61.402 -16.1064 -135.4426 101.899 67.0057 -58.6722 -176.0996 -94.9104 139.4117 21.9843 8.635 -170.8825 172.4695 -7.0479 16.8686 136.3541 -101.617 137.1916 -103.3229 18.706 -98.1584 21.327 143.3559 71.6919 -49.8687 -169.3533 -45.9074 -167.468 73.0474 -171.7954 66.644 -52.8406 175.873 -64.6724 56.2095 -59.1849 60.2698 -178.8484 61.407 -179.1383 -58.2565 -54.1596 -173.8391 67.1422 -179.3218 60.9987 -58.0199 60.4445 -59.235 -178.2536 179.8804 0.2012 -0.2839 -179.9632 179.5334 0.7733 -0.3008 -179.0609 0.4992 -179.7178 -179.8258 -0.0428 0.6883 -178.2336 179.4556 0.5338 -0.1305 -179.9123 -179.5829 0.6352 -0.4862 178.416 178.9697 -2.1281 -13.7951 106.1889 -134.9551 166.7603 -73.2557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2184999999998 AuxInfo=1/0/N:13,14,21,19,20,16,17,9,11,10,18,8,15,12,7,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1,18.1/rA:40SOOO1O1O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s2;s7s8;s7;s3s8;s2s4s7;s10;s10;s1;s15;s15;;s16s18;s17s18;s18;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.014053 0.000000 1.716106 3.066583 0.000000 5.225111 2.261232 4.613394 0.000000 1.442568 4.072534 2.500352 5.540746 0.000000 1.437275 5.287007 2.487604 6.437797 2.510473 0.000000 4.861618 2.296036 3.614225 2.376105 5.520456 5.769675 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6.135900 5.543609 4.449602 6.627901 7.209131 6.761593 4.359451 0.000000 4.979046 6.831818 5.807692 6.525936 6.170411 5.054872 6.971290 7.406633 7.242317 7.125090 7.097294 6.625496 6.095887 8.536448 3.400610 2.168420 3.935458 2.181116 1.095744 3.441293 2.763192 8.491077 8.256952 6.566254 7.236381 7.330523 7.896114 6.525826 6.204133 5.068884 9.298567 8.883377 8.689522 2.525466 5.029039 0.000000 4.983357 4.266532 5.439048 3.079054 5.252940 6.228358 4.852904 5.545323 5.735630 5.231853 5.951169 3.827915 5.143664 6.751645 3.394423 3.934042 2.158383 2.188748 3.444483 1.095131 2.762927 6.357795 6.774271 5.760014 4.813500 5.944741 7.032895 5.723263 5.830407 4.182071 7.081624 7.212159 7.346024 5.028045 2.496497 4.354200 0.000000 6.673440 7.381858 7.284688 6.279328 7.607746 7.154946 7.254755 8.259808 7.972939 7.090207 8.364428 6.793647 6.156726 8.526508 4.833717 4.082865 4.643032 2.181919 2.676305 3.463027 1.103083 9.277459 8.970165 7.518448 6.854525 8.598704 9.285826 6.299173 6.641212 5.106779 9.244119 8.658515 8.950067 4.792650 5.608144 2.433785 3.817390 0.000000 6.647583 7.102103 7.482947 5.915942 7.221787 7.367050 7.399590 8.216274 8.211888 7.445433 8.365713 6.626710 6.843041 8.953124 4.807392 4.436138 4.259018 2.171611 3.196896 2.956676 1.106744 9.144110 9.259602 7.948718 7.046570 8.392925 9.388627 7.116768 7.455828 5.767269 9.495930 9.184338 9.495919 5.325164 5.058079 3.387342 2.992945 1.783178 0.000000 6.665742 6.427818 7.038102 4.912634 7.380767 7.514534 6.231759 7.478488 7.199839 6.014900 7.874981 5.650527 5.371028 7.463829 4.823285 4.565669 4.148982 2.176551 3.365077 2.781924 1.104690 8.400094 8.171063 6.972875 5.562322 8.098965 8.863033 5.505067 6.097751 4.357794 8.056360 7.580285 8.061594 5.508329 4.882468 3.656403 2.649477 1.788796 1.777389 0.000000 0.3279819 0.2359942 0.1672383 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= 247 247 249 249 249 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= 14196 NPrTT= 71373 LenC2= 12570 LenP2D= 39143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1371.56897171468 -1371.47862886687 0.090342847807 -1372.01951481098 -0.540885944108 -1372.06174743022 -0.042232619237 -1372.27359286760 -0.211845437382 -1372.28455040036 -0.010957532761 -1372.28578739810 -0.001236997734 -1372.28625231618 -0.000464918087 -1372.28627250993 -0.000020193748 -1372.28627526733 -0.000002757404 -1372.28607661122 0.000198656113 -1372.28607749854 -0.000000887316 -1372.28607726654 0.000000231997 -1372.28607791240 -0.000000645863 -1372.28607793103 -0.000000018624 -1372.28607793436 -0.000000003330 -1372.28607793492 -0.000000000567 -1372.28607793491 0.000000000017 -1372.28607793494 -0.000000000036 -1372.28607793 19 1.368720844769e+03 -7.337804374371e+03 2.538497233619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03819505e-01 -1.76559763e+00 -5.47237809e-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 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 8 7 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 1 -0.032207461 -0.095465133 0.029603901 0.003944353 0.008417818 0.005484859 -0.033865303 -0.026483639 -0.013784563 0.036228285 -0.043324576 0.037413132 0.016702747 0.138292811 0.132005182 0.043956515 0.033953354 -0.182192538 0.014491537 0.011328450 -0.001735935 -0.007218365 0.010179136 0.006412736 -0.010245415 -0.009579765 -0.009028474 -0.004127657 -0.005761937 0.014131246 -0.023102278 0.011536423 0.005349036 -0.038685177 0.016951733 -0.034818780 0.008166833 0.002364307 0.000622269 -0.005090388 -0.005214202 0.002181006 0.032566559 -0.056059050 0.019476352 0.000351855 0.009485576 -0.019046780 -0.009733602 0.013258349 0.011580846 0.003149777 -0.005116659 -0.001560413 0.001651564 -0.001820771 0.001938081 0.000194731 -0.001194632 0.005947961 0.005409916 -0.012077238 0.005387785 0.001612819 0.001349622 -0.007804025 0.002297167 0.002719767 0.000284245 -0.000432774 -0.000689867 0.007338481 -0.003137672 0.009146563 -0.008028821 -0.003257751 -0.002033053 -0.002994495 -0.001988668 0.000841990 0.005459465 -0.000187954 -0.006250762 -0.002357806 -0.002967487 0.003707343 -0.003886287 0.001081139 -0.000141152 0.002654701 -0.002564163 -0.000411844 0.003689612 0.002304863 -0.004391994 -0.002212991 0.000426405 0.005248653 -0.004872706 -0.001221515 0.000919317 0.000866308 0.001901028 -0.001019301 -0.001572555 0.002260623 -0.002317860 -0.002712800 -0.000452877 0.000257311 0.000184362 0.001376126 -0.000397020 -0.003855291 0.002417382 0.000419526 0.002511599 -0.002005719 -0.000627591 0.001942099 0.182192538 0.029169629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1372.37496574709 -1372.37498976011 -0.000024013019 -1372.37498557053 0.000004189582 -1372.37498994744 -0.000004376912 -1372.37499003983 -0.000000092391 -1372.37499007812 -0.000000038285 -1372.37499008174 -0.000000003625 -1372.37499008192 -0.000000000178 -1372.37499008192 -0.000000000001 -1372.37499008191 0.000000000010 -1372.37499008 10 1.366706730830e+03 -7.119310222897e+03 2.431113595022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 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 -88.309479 -18.802873 -18.798509 -18.787030 -18.783781 -18.748273 -14.042144 -10.042685 -9.983401 -9.968661 -9.962937 -9.955953 -9.955591 -9.943218 -9.940178 -9.934703 -9.930817 -9.925625 -9.908131 -9.901826 -9.897508 -7.900577 -5.920637 -5.918594 -5.917707 -1.013893 -0.995959 -0.938299 -0.916847 -0.899713 -0.870652 -0.812422 -0.740118 -0.731768 -0.716436 -0.703959 -0.672167 -0.642559 -0.633152 -0.613060 -0.577739 -0.577094 -0.561452 -0.541003 -0.515118 -0.497740 -0.476647 -0.462006 -0.454158 -0.445988 -0.443126 -0.431255 -0.415595 -0.409394 -0.407310 -0.402646 -0.401809 -0.392711 -0.390704 -0.388559 -0.374799 -0.366397 -0.361838 -0.357724 -0.353078 -0.345593 -0.344942 -0.337994 -0.326587 -0.324509 -0.318398 -0.314139 -0.306747 -0.272911 -0.265819 -0.260630 -0.255627 -0.253970 -0.251154 -0.249880 -0.238601 -0.231359 -0.214215 -0.127004 -0.083780 -0.062604 -0.037410 -0.010523 0.001521 0.008688 0.028635 0.058484 0.070568 0.075647 0.083933 0.085845 0.091950 0.096056 0.100098 0.102475 0.110755 0.115729 0.125401 0.130697 0.139313 0.142078 0.143652 0.145933 0.152323 0.153881 0.156180 0.164294 0.166948 0.171670 0.173526 0.177903 0.188357 0.193141 0.195739 0.202662 0.212396 0.227659 0.236672 0.244700 0.250191 0.253311 0.267340 0.269933 0.275501 0.280014 0.288394 0.292201 0.302861 0.305991 0.312330 0.319549 0.325994 0.330877 0.335433 0.344130 0.344945 0.350654 0.357976 0.362535 0.363985 0.373112 0.375680 0.383336 0.386186 0.394826 0.399078 0.404699 0.405199 0.410032 0.418201 0.427690 0.438586 0.460289 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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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 O O O N 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 H 0.986905 -0.276015 -0.401537 -0.270864 -0.506901 -0.498125 -0.193836 -0.041596 -0.374462 -0.036743 -0.327445 0.263042 -0.674790 -0.690430 -0.070058 -0.252050 -0.206263 0.447328 -0.389126 -0.342321 -0.798693 0.238304 0.227709 0.261541 0.249594 0.282738 0.220717 0.219514 0.211287 0.240950 0.232431 0.225776 0.211176 0.290514 0.320308 0.246546 0.266232 0.226402 0.244105 0.238136 0.00000 -7.82559745e-01 -2.08386859e+00 -9.52908219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9891 -5.2967 -2.4221 6.1545 -106.1474 -142.1704 -143.2103 -15.4960 6.4489 7.2578 24.3620 -11.6610 -12.7009 -15.4960 6.4489 7.2578 -58.3260 -160.2643 52.7359 -64.3810 -52.3559 2.9312 -10.1753 -40.3230 27.1856 -0.5004 -4331.9746 -3712.2398 -1074.4306 -456.7007 -57.3497 -447.9965 227.9642 9.0340 214.5531 -1277.0633 -904.4880 -851.2961 59.7061 59.8485 -150.3339 0 -1372.3749901 4.631E-9 1.411E-5 18.1125159,-8.6696901,-9.4428258,-11.520868,4.7945884,5.3960006 C01 [X(C14H19N1O5S1)] -0.7825597 -2.0838686 -0.9529082 @ -0.000025499 -0.000002191 -0.000061569 -0.000029577 0.000022537 -0.000028927 0.000034965 -0.000006962 0.000019496 0.000000624 0.000007280 -0.000006973 -0.000012505 -0.000003460 0.000024071 -0.000006464 0.000002051 0.000022448 0.000028244 -0.000001587 0.000001845 0.000027247 -0.000042439 0.000039168 -0.000008977 -0.000008016 -0.000014651 0.000032942 -0.000006872 -0.000009613 -0.000010214 0.000027281 -0.000016701 -0.000007143 -0.000040720 0.000001420 -0.000003546 0.000025659 0.000011340 -0.000023872 -0.000006826 -0.000011007 -0.000001719 -0.000000021 0.000009441 -0.000018676 0.000006859 -0.000001864 0.000000617 0.000004901 0.000015523 0.000002459 -0.000001485 0.000005217 0.000009857 0.000006002 0.000010167 -0.000018306 0.000017677 -0.000005930 -0.000002325 -0.000000157 0.000006991 -0.000009572 0.000005462 -0.000014542 -0.000003520 -0.000003788 0.000000596 -0.000003125 -0.000005143 0.000001070 0.000005370 0.000002645 0.000001086 -0.000005218 -0.000004894 0.000006526 0.000004809 0.000003455 0.000003279 -0.000001853 -0.000007345 -0.000000334 0.000008431 -0.000004412 -0.000002674 0.000001957 -0.000003338 -0.000005906 0.000005525 -0.000005996 -0.000004150 0.000007077 -0.000002188 -0.000002555 0.000008572 -0.000002978 -0.000004240 0.000002809 0.000004923 0.000005249 -0.000008525 -0.000003174 -0.000000926 0.000001776 0.000006284 0.000002228 0.000004361 -0.000001734 -0.000000414 -0.000000176 0.000005185 0.000000454 0.000008234 0.000007755 -0.000002513 0.000004938 0.000009774 0.000007876 294.2184999999998 AuxInfo=1/0/N:13,14,21,19,20,16,17,9,11,10,18,8,15,12,7,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1,18.1/rA:40SOOO1O1O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s2;s7s8;s7;s3s8;s2s4s7;s10;s10;s1;s15;s15;;s16s18;s17s18;s18;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000195162 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2184999999998 0 1 AuxInfo=1/0/N:13,14,21,19,20,16,17,9,11,10,18,8,15,12,7,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1,18.1/rA:40SOOO1O1O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s2;s7s8;s7;s3s8;s2s4s7;s10;s10;s1;s15;s15;;s16s18;s17s18;s18;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11291.inp" -scrdir="/scratch/" chk=000195162-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 000195162 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 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 2 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 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| 0.000343 0.000079 0.078103 0.027399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.1149128474 256 592 256 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 0 294.2184999999998 AuxInfo=1/0/N:13,14,21,19,20,16,17,9,11,10,18,8,15,12,7,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1,18.1/rA:40SOOO1O1O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s2;s7s8;s7;s3s8;s2s4s7;s10;s10;s1;s15;s15;;s16s18;s17s18;s18;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854809 0.000000 1.923549 3.022870 0.000000 5.360710 2.348233 4.783351 0.000000 1.624161 3.731809 2.838058 5.462694 0.000000 1.614221 5.373853 2.831435 6.846662 2.821533 0.000000 5.164945 2.286276 3.800546 2.379160 5.613415 6.416688 0.000000 3.903233 1.494178 2.462938 3.571171 3.965337 5.181755 2.358024 0.000000 4.621405 2.416454 2.909930 3.591871 5.126199 5.706729 1.474339 1.556322 0.000000 6.271738 3.695877 4.938367 2.958143 6.908739 7.398566 1.482610 3.806240 2.611502 0.000000 2.841136 2.472652 1.465548 4.681872 2.957108 3.922391 3.639508 1.531195 2.602058 5.004854 0.000000 4.726133 1.428056 3.805186 1.249899 4.903251 6.176549 1.385938 2.377187 2.379082 2.499958 3.584193 0.000000 6.061593 4.449380 4.856948 3.752200 7.019871 6.948379 2.502620 4.510122 3.230604 1.548360 5.354749 3.378713 0.000000 7.439207 4.716493 5.874566 4.246133 8.039312 8.490516 2.492000 4.480608 3.147987 1.542783 5.742320 3.694163 2.565933 0.000000 1.871978 3.914282 2.922374 4.552170 2.891054 2.849014 4.874437 4.460168 4.840657 5.692090 3.970389 4.285341 5.280106 7.082185 0.000000 2.810653 5.172341 3.813794 5.523379 4.070112 3.073056 5.741889 5.613967 5.728072 6.300901 5.084595 5.333237 5.556683 7.690312 1.403876 0.000000 2.825253 3.267696 3.513614 3.430919 3.257814 4.128543 4.352040 4.241704 4.683919 5.162437 4.185093 3.456928 5.004842 6.629980 1.404775 2.480969 0.000000 4.664528 5.400677 5.365460 4.684316 5.475763 5.412565 5.702974 6.321795 6.293740 5.928649 6.349976 5.058650 5.261546 7.451326 2.792591 2.468721 2.468524 0.000000 4.123206 5.790796 4.965771 5.557606 5.226979 4.480459 6.100428 6.439963 6.389868 6.397059 6.173034 5.646300 5.536965 7.854013 2.404761 1.412702 2.839716 1.420223 0.000000 4.130946 4.197338 4.735372 3.514120 4.631804 5.249364 4.823827 5.295820 5.476290 5.284036 5.459842 3.941890 4.978193 6.822147 2.403603 2.839211 1.410269 1.421831 2.446764 0.000000 6.181399 6.574628 6.809649 5.398590 6.943965 6.881700 6.625132 7.578957 7.417622 6.579096 7.760738 6.006287 5.851943 8.069338 4.309448 3.859189 3.853112 1.516924 2.555393 2.548943 0.000000 4.782162 2.100092 3.407897 4.099580 4.567793 6.041917 2.952573 1.107163 2.215223 4.352647 2.162758 2.979569 5.293014 4.748262 5.472615 6.676688 5.173345 7.326214 7.506973 6.219921 8.551259 0.000000 5.556606 3.282147 3.738697 4.398212 6.002405 6.540282 2.144043 2.213729 1.103508 2.951465 3.229233 3.222948 3.717557 2.910212 5.914658 6.769515 5.784096 7.361996 7.441869 6.560228 8.442801 2.396349 0.000000 4.184883 3.029178 2.411073 4.132386 5.015952 5.044889 2.140809 2.204413 1.107090 2.946642 2.642293 3.006722 2.999944 3.589883 4.395332 5.084671 4.523096 5.919966 5.803647 5.314462 7.087239 3.061617 1.804567 0.000000 6.733428 3.907295 5.618792 2.487529 7.245034 7.969152 2.060294 4.377739 3.454683 1.106198 5.649818 2.518316 2.169442 2.172603 5.944380 6.575296 5.181409 5.791522 6.490832 5.084403 6.260011 4.865455 3.861218 3.889573 0.000000 2.706742 2.638098 2.122199 4.921279 2.216037 3.900263 4.361254 2.171697 3.537588 5.792612 1.110775 3.979694 6.212629 6.609969 3.999314 5.238297 4.134121 6.483727 6.357671 5.492255 7.919274 2.539557 4.178438 3.687770 6.296898 0.000000 3.566481 3.430651 2.089196 5.629207 3.719069 4.302695 4.261943 2.177187 2.968053 5.549304 1.107734 4.460514 5.891534 6.044130 4.890672 5.884301 5.245026 7.327435 7.037769 6.513201 8.743651 2.456482 3.257383 2.943184 6.314817 1.802479 0.000000 7.087194 5.473826 5.934450 4.476385 8.080237 7.912033 3.453028 5.576996 4.255258 2.188585 6.455128 4.298687 1.104825 2.810531 6.180035 6.309585 5.873932 5.766487 6.099440 5.641556 6.104084 6.305284 4.604848 4.042888 2.514321 7.316110 6.962870 0.000000 5.844215 4.683920 4.468631 4.506791 6.931567 6.543186 2.821366 4.413056 3.015870 2.207768 5.053052 3.878123 1.105724 2.841802 5.314277 5.521323 5.312458 5.692988 5.701038 5.489153 6.431499 5.218359 3.390960 2.493767 3.102575 6.020177 5.424094 1.785234 0.000000 5.441041 4.213998 4.545505 3.384991 6.436298 6.347538 2.743300 4.529587 3.526165 2.196874 5.220730 3.194094 1.104199 3.523942 4.409432 4.615474 4.103366 4.160362 4.483487 3.949450 4.773967 5.438357 4.266715 3.204603 2.503778 5.963648 5.907961 1.790363 1.793410 0.000000 7.812234 4.672748 6.246033 4.271537 8.204832 8.972832 2.719206 4.460332 3.375947 2.195114 5.858872 3.739801 3.527105 1.104114 7.566134 8.324788 6.998530 8.046612 8.537672 7.258025 8.688025 4.480848 2.988986 4.089227 2.526113 6.631699 6.139310 3.825987 3.850849 4.368971 0.000000 8.317171 5.689245 6.811713 4.888118 8.992640 9.323399 3.441045 5.552326 4.196592 2.180280 6.788640 4.544229 2.819775 1.104308 7.799299 8.281030 7.323660 7.840092 8.290860 7.336344 8.277323 5.845766 3.978836 4.515246 2.500609 7.662116 7.101439 2.613284 3.202488 3.821266 1.789931 0.000000 7.329079 4.973882 5.613808 4.956247 8.022032 8.231477 2.830747 4.411011 2.948625 2.204449 5.503489 4.186234 2.824575 1.106172 7.178333 7.739820 6.930143 7.831346 8.044914 7.267997 8.564773 4.676229 2.467663 3.217857 3.105412 6.472584 5.622746 3.156562 2.651884 3.844260 1.795254 1.782017 0.000000 2.917550 5.861450 3.951610 6.456280 4.331890 2.574126 6.390554 6.073999 6.162954 6.959020 5.325474 6.128023 6.122078 8.254833 2.177219 1.094403 3.463265 3.469654 2.198025 3.933344 4.751638 7.129493 7.137679 5.390052 7.358168 5.513718 5.967541 6.869089 5.903961 5.271085 8.933406 8.857062 8.170553 0.000000 2.957569 2.473326 3.434091 2.948207 2.905560 4.482645 4.012959 3.625098 4.339398 5.034779 3.710773 2.918885 5.203545 6.425191 2.186602 3.468531 1.093680 3.463025 3.933300 2.185831 4.733718 4.421657 5.398883 4.418390 5.018692 3.509503 4.814577 6.135900 5.543608 4.449602 6.627900 7.209131 6.761592 4.359451 0.000000 4.979045 6.831818 5.807691 6.525936 6.170410 5.054871 6.971290 7.406632 7.242316 7.125090 7.097294 6.625496 6.095888 8.536448 3.400609 2.168419 3.935458 2.181116 1.095744 3.441293 2.763192 8.491077 8.256952 6.566254 7.236381 7.330523 7.896113 6.525826 6.204134 5.068884 9.298567 8.883377 8.689521 2.525465 5.029039 0.000000 4.983357 4.266532 5.439048 3.079055 5.252940 6.228358 4.852904 5.545323 5.735630 5.231853 5.951170 3.827916 5.143665 6.751645 3.394424 3.934043 2.158383 2.188748 3.444483 1.095131 2.762927 6.357795 6.774271 5.760014 4.813501 5.944742 7.032895 5.723264 5.830407 4.182072 7.081625 7.212159 7.346024 5.028045 2.496497 4.354200 0.000000 6.673440 7.381858 7.284688 6.279328 7.607746 7.154946 7.254755 8.259808 7.972939 7.090207 8.364428 6.793647 6.156726 8.526508 4.833717 4.082865 4.643032 2.181919 2.676305 3.463027 1.103083 9.277459 8.970165 7.518448 6.854525 8.598705 9.285826 6.299173 6.641212 5.106779 9.244119 8.658515 8.950067 4.792650 5.608144 2.433785 3.817391 0.000000 6.647582 7.102102 7.482946 5.915942 7.221786 7.367049 7.399590 8.216274 8.211888 7.445432 8.365713 6.626710 6.843041 8.953123 4.807392 4.436138 4.259017 2.171611 3.196896 2.956675 1.106744 9.144110 9.259602 7.948718 7.046570 8.392925 9.388627 7.116767 7.455828 5.767269 9.495929 9.184337 9.495918 5.325163 5.058079 3.387342 2.992944 1.783178 0.000000 6.665742 6.427817 7.038101 4.912635 7.380767 7.514534 6.231759 7.478488 7.199839 6.014900 7.874981 5.650527 5.371029 7.463829 4.823285 4.565668 4.148981 2.176550 3.365076 2.781924 1.104689 8.400094 8.171063 6.972874 5.562323 8.098966 8.863033 5.505067 6.097751 4.357794 8.056361 7.580285 8.061593 5.508328 4.882467 3.656402 2.649477 1.788796 1.777388 0.000000 C14H19NO5S 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 0 294.2184999999998 AuxInfo=1/0/N:13,14,21,19,20,16,17,9,11,10,18,8,15,12,7,4,5,6,3,2,1/E:(1,2)(4,5)(6,7)(17,18)/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1,18.1/rA:40SOOO1O1O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s2;s7s8;s7;s3s8;s2s4s7;s10;s10;s1;s15;s15;;s16s18;s17s18;s18;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279819 0.2359942 0.1672383 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= 14196 NPrTT= 71373 LenC2= 12570 LenP2D= 39143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 247 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1371.60564687258 -1371.72691243225 -0.121265559672 -1371.42679331013 0.300119122120 -1371.34373005483 0.083063255301 -1371.34363694567 0.000093109158 -1369.51354050898 1.830096436691 -1371.17542655411 -1.661886045134 -1368.79401883718 2.381407716935 -1372.23026258127 -3.436243744092 -1372.33085177919 -0.100589197916 -1372.35746512451 -0.026613345321 -1372.36882738467 -0.011362260161 -1372.37413184404 -0.005304459370 -1372.37483739690 -0.000705552859 -1372.37487999312 -0.000042596224 -1372.37489188172 -0.000011888598 -1372.37489271725 -0.000000835531 -1372.37489288844 -0.000000171194 -1372.37489290317 -0.000000014724 -1372.37489290513 -0.000000001967 -1372.37489290542 -0.000000000287 -1372.37489290540 0.000000000022 -1372.37489290542 -0.000000000017 -1372.37489291 23 1.366707454763e+03 -7.119311706047e+03 2.431114445531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588870. 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= 32896 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= 1.44D-14 1.00D-09 XBig12= 4.21D+02 8.57D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.17D+02 3.97D+00. 120 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.08D-01 1.75D-01. 120 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 5.13D-04 2.75D-03. 85 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 6.80D-08 1.69D-05. 10 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.24D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.34D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.269 -10.081 235.776 12.498 4.646 163.415 338.730 -7.390 430.862 44.349 18.939 397.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4178.600S Thu Nov 2 02:01:19 2017 -88.30946 -18.80284 -18.79850 -18.78700 -18.78378 -18.74827 -14.04211 -10.04266 -9.98340 -9.96866 -9.96293 -9.95594 -9.95559 -9.94321 -9.94016 -9.93471 -9.93081 -9.92562 -9.90813 -9.90182 -9.89751 -7.90057 -5.92063 -5.91858 -5.91770 -1.01388 -0.99595 -0.93829 -0.91684 -0.89970 -0.87064 -0.81241 -0.74012 -0.73177 -0.71644 -0.70397 -0.67216 -0.64256 -0.63315 -0.61306 -0.57773 -0.57710 -0.56145 -0.54100 -0.51511 -0.49773 -0.47664 -0.46200 -0.45415 -0.44599 -0.44312 -0.43125 -0.41559 -0.40939 -0.40731 -0.40265 -0.40181 -0.39271 -0.39070 -0.38856 -0.37480 -0.36639 -0.36183 -0.35773 -0.35307 -0.34559 -0.34494 -0.33800 -0.32658 -0.32451 -0.31840 -0.31413 -0.30674 -0.27290 -0.26581 -0.26062 -0.25562 -0.25396 -0.25116 -0.24988 -0.23859 -0.23135 -0.21420 -0.12700 -0.08378 -0.06261 -0.03741 -0.01050 0.00156 0.00870 0.02865 0.05848 0.07058 0.07565 0.08394 0.08586 0.09196 0.09606 0.10011 0.10248 0.11076 0.11573 0.12540 0.13069 0.13931 0.14207 0.14365 0.14591 0.15233 0.15388 0.15619 0.16430 0.16696 0.17168 0.17353 0.17792 0.18836 0.19314 0.19575 0.20267 0.21240 0.22766 0.23669 0.24471 0.25021 0.25332 0.26735 0.26996 0.27550 0.28006 0.28841 0.29220 0.30287 0.30602 0.31235 0.31958 0.32600 0.33087 0.33548 0.34415 0.34495 0.35068 0.35797 0.36255 0.36403 0.37313 0.37580 0.38337 0.38622 0.39487 0.39906 0.40479 0.40524 0.41007 0.41822 0.42776 0.43859 0.46036 0.47117 0.48053 0.49668 0.50221 0.51300 0.53250 0.53944 0.54440 0.57115 0.59226 0.60273 0.60963 0.61136 0.62688 0.64559 0.66122 0.68226 0.69601 0.71284 0.71774 0.72758 0.75863 0.76827 0.77627 0.78640 0.79988 0.80345 0.81571 0.83395 0.84167 0.84904 0.87630 0.88331 0.89541 0.90456 0.92036 0.94377 0.94994 0.95981 0.97809 0.98269 0.98365 0.99294 1.00408 1.02034 1.02974 1.04275 1.04671 1.05875 1.06466 1.07519 1.08856 1.09137 1.10818 1.11885 1.13563 1.17140 1.18272 1.19774 1.23738 1.24335 1.27374 1.28112 1.31385 1.33620 1.35592 1.38407 1.43619 1.47100 1.50447 1.69120 1.69897 1.77634 5.04482 5.08078 5.14592 7.36545 22.27077 22.37559 22.45174 22.49478 22.51035 22.55421 22.56889 22.59908 22.60407 22.61599 22.62921 22.63624 22.68267 22.76155 31.47886 41.38894 41.42322 41.49175 41.52158 41.56537 191.60262 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 O O O N 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 H 0.987335 -0.276096 -0.401694 -0.270863 -0.507086 -0.498155 -0.193858 -0.041717 -0.374397 -0.036867 -0.327110 0.263260 -0.674757 -0.690461 -0.070183 -0.252348 -0.206230 0.447263 -0.388996 -0.342465 -0.798718 0.238386 0.227672 0.261512 0.249615 0.282625 0.220664 0.219511 0.211286 0.240951 0.232445 0.225792 0.211185 0.290538 0.320433 0.246498 0.266362 0.226401 0.244115 0.238154 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 S O O O O O N C C C C C C C C C C C C C C 0.987335 -0.276096 -0.401694 -0.270863 -0.507086 -0.498155 -0.193858 0.196668 0.114787 0.212749 0.176179 0.263260 -0.003009 -0.021039 -0.070183 0.038190 0.114203 0.447263 -0.142498 -0.076103 -0.090049 0.00000 1.57745916e+00 1.38999299e+00 -1.20127321e+00 1.92268701e+02 -1.00807578e+01 2.35776051e+02 1.24982775e+01 4.64591749e+00 1.63415098e+02 -6.6492 -1.9246 -0.0015 -0.0008 -0.0004 9.4202 14.7253 27.4465 30.2311 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 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|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 12.9022 27.3906 30.1197 40.7852 45.7027 55.9153 72.8284 91.4516 116.3601 128.4817 141.0517 156.0238 180.8471 200.1497 212.8060 223.8488 231.1752 251.1231 267.0269 279.3810 286.6172 312.5013 332.7628 361.4032 396.6359 409.0061 415.0276 429.5977 441.2378 455.8710 507.5672 547.9609 560.2795 587.7658 618.4418 620.0133 654.4519 683.6442 700.4793 754.8895 777.5320 823.1449 825.5441 828.7094 846.7755 865.8672 891.1058 922.1008 926.2435 941.2644 963.2977 963.9737 973.7116 981.8668 989.7432 994.9744 1040.3971 1047.0009 1049.3047 1050.5700 1065.2694 1106.3061 1124.7538 1140.1471 1171.5978 1190.8436 1192.8714 1214.4623 1219.6020 1234.9890 1243.4157 1293.2359 1301.8289 1319.6371 1328.1312 1349.0903 1364.3065 1380.1943 1382.0425 1392.4468 1395.9932 1400.7292 1403.0548 1437.5023 1465.8106 1469.0709 1469.8798 1470.2107 1475.9929 1480.9215 1484.4035 1495.2380 1590.3125 1590.9611 1696.3803 2958.1390 2981.6939 2982.7201 2983.2571 2988.1482 3007.7763 3022.3304 3028.5305 3057.7775 3063.7293 3075.3438 3084.2512 3089.1679 3093.4813 3094.4462 3139.8878 3151.9690 3167.3037 3176.0910 3.8402 3.4237 4.8327 3.8964 1.0803 5.0564 5.4120 5.1511 5.0378 6.3163 5.2540 5.0142 5.4192 3.7801 1.3930 2.4101 7.0675 1.0973 6.6975 5.4484 3.1725 2.6955 3.6475 3.9496 6.1003 2.9052 3.1268 3.1254 5.8189 7.0227 3.4676 4.7404 2.8044 6.1029 7.3587 7.3668 3.6360 11.0258 3.4319 4.8689 4.9409 3.8827 2.0671 3.1862 1.2415 3.0419 3.3208 1.2728 2.3773 1.3735 2.7425 2.0968 3.4899 1.9216 2.0117 1.8546 2.1631 2.4353 1.9275 1.9602 1.8178 2.0920 1.3065 2.3011 2.1039 1.1341 1.3114 1.9143 3.1020 1.7074 1.8712 1.2545 1.2575 1.4129 1.7466 1.4389 1.2911 1.2180 4.9617 2.8530 1.3257 1.2947 1.5043 1.0730 1.0465 1.0683 1.2865 1.6127 1.1009 1.0459 1.0645 1.0818 6.1146 6.5865 11.6867 1.0591 1.0362 1.0381 1.0427 1.0541 1.0872 1.0850 1.1018 1.1028 1.0960 1.0995 1.0983 1.1008 1.0997 1.1001 1.0894 1.0901 1.0957 1.0969 0.0004 0.0015 0.0026 0.0038 0.0013 0.0093 0.0169 0.0254 0.0402 0.0614 0.0616 0.0719 0.1044 0.0892 0.0372 0.0712 0.2225 0.0408 0.2814 0.2506 0.1536 0.1551 0.2380 0.3039 0.5654 0.2863 0.3173 0.3398 0.6675 0.8599 0.5263 0.8386 0.5187 1.2422 1.6582 1.6685 0.9175 3.0361 0.9922 1.6347 1.7599 1.5500 0.8300 1.2892 0.5245 1.3437 1.5537 0.6376 1.2017 0.7170 1.4994 1.1480 1.9495 1.0915 1.1611 1.0818 1.3795 1.5729 1.2504 1.2747 1.2154 1.5086 0.9738 1.7624 1.7015 0.9476 1.0994 1.6635 2.7185 1.5343 1.7045 1.2361 1.2557 1.4497 1.8152 1.5430 1.4159 1.3671 5.5838 3.2592 1.5221 1.4966 1.7448 1.3064 1.3248 1.3584 1.6377 2.0538 1.4130 1.3515 1.3820 1.4251 9.1113 9.8226 19.8147 5.4601 5.4280 5.4415 5.4675 5.5452 5.7948 5.8394 5.9541 6.0750 6.0611 6.1269 6.1556 6.1892 6.2004 6.2067 6.3283 6.3809 6.4765 6.5191 0.5940 0.4630 3.0664 1.0333 0.7738 1.0228 6.1123 0.8017 0.9117 1.4492 2.7437 1.3325 0.2434 2.4378 3.4085 10.0431 9.4565 0.8820 4.5369 5.9153 1.8413 0.9242 2.2509 4.2580 19.0475 0.0980 8.7757 5.9467 15.5636 74.0022 112.1614 3.5760 2.5928 24.4936 9.5375 8.4330 13.3070 32.4368 0.6867 5.7473 4.6474 48.2637 93.7037 37.2216 6.1242 41.5495 13.6759 0.8422 39.0940 1.6593 59.0592 34.9553 100.7808 5.4638 3.3597 5.3849 7.5730 44.4911 5.7567 18.6922 17.4077 5.1743 5.9077 17.0490 24.9834 3.0770 38.7936 82.0905 5.7133 23.5045 99.1294 4.8852 1.7472 3.2951 30.9206 8.4681 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