Gaussian 09 GINC-KIMIK2075 CBGUSER 000202440 EM64L-G09RevD.01 7-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 331.71209999999974 0 1 AuxInfo=1/0/N:22,23,19,21,10,15,17,20,16,13,7,14,18,9,8,12,11,1,6,5,3,4,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.4,21.1,22.1,23.3/rA:42ClS3O1O1N4NCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s1s14;s15;s16s18;s17s19;s6;s6;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11064.inp" -scrdir="/scratch/" chk=000202440.chk nprocshared=4 mem=3GB #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 000202440 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 35 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 1 34.9688527 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 1.0078250 3 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 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 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 R43 R44 1 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 18 4 11 12 5 7 8 9 13 22 23 10 24 25 11 14 12 15 13 26 27 16 17 28 29 18 30 19 31 20 32 21 33 20 21 34 35 36 37 38 39 40 41 42 1.7218 1.482 1.7838 1.7823 1.3082 1.5498 1.519 1.5185 1.502 1.4943 1.4936 1.5301 1.1124 1.1085 1.395 1.3989 1.3954 1.3985 1.5364 1.1075 1.1152 1.3945 1.3924 1.1115 1.1126 1.3966 1.1009 1.399 1.0992 1.399 1.0961 1.4011 1.0947 1.3986 1.3984 1.0906 1.0905 1.0898 1.1017 1.0996 1.1021 1.1019 1.1018 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 4 4 11 3 3 3 7 7 8 13 13 22 5 5 5 10 10 24 5 5 11 5 5 12 7 7 7 13 13 26 2 2 8 2 2 9 6 6 6 10 10 28 8 8 18 9 9 19 11 11 20 12 12 21 1 1 14 15 15 21 16 16 18 17 17 19 6 6 6 37 37 38 6 6 6 40 40 41 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 23 23 23 11 12 12 7 8 9 8 9 9 22 23 23 10 24 25 24 25 25 11 14 14 12 15 15 13 26 27 26 27 27 8 16 16 9 17 17 10 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 14 20 20 21 34 34 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.4219 108.9007 95.9785 109.5406 110.1203 110.2592 109.6064 108.066 109.2152 110.3273 111.1251 110.0485 110.3304 107.1325 111.3599 109.8666 110.6292 107.4111 121.6428 117.5539 120.7992 121.6517 117.6316 120.715 111.026 110.5577 109.0113 110.4742 109.8379 105.7904 120.2835 119.2871 120.3988 120.2971 119.5161 120.1418 110.2155 113.1308 108.5784 109.2627 109.3135 106.2109 117.9132 119.4995 122.5653 119.0618 119.0207 121.9031 119.888 120.0581 120.0453 119.579 120.1652 120.2464 118.7966 118.9863 122.2167 120.3431 119.5635 120.0907 118.7717 120.62 120.6038 120.1522 119.7814 120.0633 109.0882 115.0055 108.9687 108.448 106.9002 108.1302 109.2295 108.8877 114.9174 107.1174 108.1762 108.2357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 4 4 12 12 4 4 11 11 3 3 3 8 8 8 9 9 9 3 3 7 7 9 9 3 3 7 7 8 8 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 5 5 5 24 24 24 25 25 25 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 7 7 7 26 26 26 27 27 27 2 2 8 8 2 2 9 9 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 1 1 14 14 15 15 34 34 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 16 8 16 9 17 9 17 10 24 25 10 24 25 10 24 25 11 14 11 14 11 14 12 15 12 15 12 15 10 28 29 10 28 29 37 38 39 37 38 39 40 41 42 40 41 42 13 26 27 13 26 27 13 26 27 2 16 2 16 18 30 18 30 2 17 2 17 19 31 19 31 6 28 29 6 28 29 6 28 29 20 32 20 32 21 33 21 33 1 20 1 20 21 34 21 34 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 36 153.0755 -28.927 40.8548 -141.1477 -152.7229 29.7138 -40.9021 141.5346 -52.5951 66.9726 -175.8484 68.3293 -172.103 -54.924 -172.7444 -53.1767 64.0023 -163.3817 15.8866 76.0453 -104.6864 -42.169 137.0992 163.2584 -16.2694 -77.0442 103.428 42.1302 -137.3976 -161.9515 75.393 -42.2426 75.701 -46.9545 -164.5901 61.6665 -60.3994 178.0403 -175.3551 62.579 -58.9813 -58.7151 -175.3822 63.0422 178.7759 62.1089 -59.4667 172.7493 -64.2684 51.6193 54.8505 177.8327 -66.2795 -63.5732 59.4091 175.2968 -3.0646 178.9603 177.6906 -0.2845 -179.9512 -1.6112 -0.6764 177.6636 3.1607 -179.2913 -177.3259 0.222 -179.9632 1.3868 0.5043 -178.1456 59.1527 -175.9485 -60.1098 -63.8776 61.0212 176.8598 179.7954 -55.3058 60.5328 -176.9079 4.1601 1.0872 -177.8448 176.7306 -4.3813 -0.8365 178.0516 -179.3588 0.8656 2.3557 -177.42 -0.6136 179.9874 177.9958 -1.4032 -0.8984 179.8596 178.0337 -1.2083 0.7258 -179.9136 -178.1614 1.1992 -179.8601 -0.618 -0.0849 179.1572 0.0025 -179.3563 179.3983 0.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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 42 42 42 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= 17020 NPrTT= 84793 LenC2= 14827 LenP2D= 45775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.12D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00297 0.00348 0.00431 0.00445 0.00470 0.00961 0.01218 0.01307 0.01417 0.01719 0.01765 0.02076 0.02090 0.02102 0.02104 0.02111 0.02112 0.02115 0.02125 0.02129 0.02135 0.02139 0.02153 0.02189 0.02887 0.03740 0.03907 0.04193 0.04839 0.04922 0.05385 0.06820 0.06832 0.06994 0.07248 0.07281 0.07704 0.07962 0.08292 0.08779 0.09089 0.09455 0.09992 0.11808 0.12122 0.12872 0.14797 0.15329 0.15872 0.15956 0.15989 0.15996 0.15998 0.15999 0.15999 0.16003 0.16022 0.16044 0.16112 0.16216 0.17104 0.17529 0.17815 0.19882 0.21397 0.21833 0.22019 0.22225 0.22407 0.22604 0.22888 0.23089 0.24193 0.24507 0.25002 0.25116 0.26355 0.26725 0.28900 0.29153 0.29721 0.30369 0.32174 0.32288 0.32350 0.32419 0.32479 0.32665 0.32855 0.32952 0.33061 0.33454 0.33484 0.33490 0.33526 0.33689 0.33713 0.33808 0.33881 0.34118 0.34267 0.34429 0.34754 0.34805 0.34850 0.39551 0.41237 0.41951 0.42225 0.43114 0.44544 0.45725 0.45836 0.45859 0.46002 0.46559 0.46879 0.49013 0.62900 RFO step: Lambda=-9.22961736D-08. 1 2 0.00096735 0.00000043 0.00000019 0.00000008 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 R43 R44 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 A75 A76 A77 A78 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.43798 3.14881 3.59942 3.61091 2.66480 2.95560 2.90819 2.90904 2.80749 2.79336 2.79354 2.89041 2.08377 2.08695 2.65157 2.64964 2.65234 2.65139 2.91642 2.08959 2.08683 2.65373 2.65165 2.11806 2.09283 2.65906 2.06971 2.67235 2.06879 2.67155 2.07103 2.67447 2.07112 2.66633 2.67391 2.06933 2.06631 2.06925 2.08737 2.11577 2.08749 2.08637 2.08683 2.11623 1.86096 1.86806 1.58348 1.89918 1.94483 1.94543 1.91908 1.88555 1.86883 1.95426 1.97334 1.94867 1.94475 1.81030 1.92096 1.93675 1.94434 1.90201 2.13572 2.03745 2.10809 2.13357 2.04784 2.10087 1.92381 1.93304 1.89106 1.92928 1.91366 1.87182 2.11289 2.05295 2.11680 2.11208 2.04912 2.12177 1.97511 1.95029 1.87465 1.89542 1.90079 1.86373 2.05257 2.04385 2.18632 2.07323 2.03985 2.16970 2.07577 2.08632 2.12014 2.06669 2.08569 2.13008 2.07244 2.07126 2.13932 2.10623 2.08506 2.09169 2.07332 2.10748 2.10230 2.09718 2.08884 2.09708 1.91497 1.97869 1.91348 1.88558 1.88546 1.88315 1.93052 1.91014 1.97192 1.87892 1.88251 1.88702 2.60711 -0.49975 0.72165 -2.38520 -2.59951 0.52046 -0.72072 2.39924 -0.98551 1.09913 3.13172 1.14904 -3.04951 -1.01692 -3.10022 -1.01558 1.01701 -2.94664 0.12872 1.22927 -1.97855 -0.81511 2.26025 2.94572 -0.15007 -1.25175 1.93565 0.81456 -2.28123 -2.87975 1.25727 -0.78126 1.18390 -0.96227 -3.00080 0.99309 -1.11660 3.06107 -3.05735 1.11614 -0.98937 -1.04495 -3.11225 1.06735 3.01576 0.94846 -1.15512 3.03359 -1.10895 0.93956 1.02573 -3.11682 -1.06830 -1.09689 1.04374 3.09226 -0.03659 3.06899 -3.10933 -0.00375 -3.09885 0.01257 -0.02237 3.08905 0.03422 -3.08483 3.12865 0.00959 3.11156 -0.00121 0.01487 -3.09790 0.97356 -3.13338 -1.10997 -1.16929 1.00696 3.03037 3.05388 -1.05305 0.97036 3.12762 0.03237 0.02085 -3.07440 3.14087 -0.04076 -0.02248 3.07908 -3.12895 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-0.00003 0.00014 -0.00007 -0.00010 -0.00006 -0.00009 0.00019 0.00003 0.00002 -0.00015 0.00012 0.00015 -0.00006 -0.00004 0.00016 -0.00015 0.00022 0.00012 0.00001 0.00005 0.00005 0.00025 0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00007 -0.00016 -0.00019 0.00029 0.00005 0.00007 -0.00007 -0.00006 0.00008 -0.00017 -0.00009 -0.00013 0.00007 0.00013 -0.00022 0.00026 -0.00004 -0.00009 0.00012 -0.00011 0.00006 0.00006 0.00002 -0.00012 0.00023 -0.00001 -0.00002 -0.00009 -0.00004 0.00011 -0.00008 0.00001 0.00004 -0.00005 -0.00002 0.00011 -0.00008 0.00007 -0.00003 -0.00005 -0.00011 -0.00002 0.00013 -0.00004 -0.00005 0.00009 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00004 0.00002 -0.00004 0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00002 0.00007 0.00015 0.00014 0.00023 -0.00008 -0.00013 -0.00012 -0.00017 0.00053 0.00056 0.00083 0.00023 0.00026 0.00053 0.00022 0.00026 0.00052 -0.00043 -0.00056 -0.00015 -0.00027 -0.00023 -0.00035 0.00015 0.00009 0.00018 0.00012 0.00024 0.00019 0.00026 0.00011 0.00016 0.00049 0.00033 0.00038 0.00001 -0.00005 0.00004 -0.00008 -0.00014 -0.00005 0.00004 0.00002 0.00007 0.00021 0.00019 0.00024 0.00119 0.00111 0.00107 0.00133 0.00124 0.00120 0.00105 0.00097 0.00093 0.00002 -0.00006 0.00016 0.00008 0.00007 0.00007 -0.00006 -0.00005 -0.00004 0.00001 0.00002 0.00007 0.00000 -0.00001 -0.00005 -0.00006 -0.00036 -0.00019 -0.00023 -0.00021 -0.00004 -0.00008 -0.00008 0.00009 0.00005 -0.00013 -0.00015 -0.00004 -0.00007 0.00004 0.00006 -0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00009 0.00002 0.00012 -0.00006 -0.00006 -0.00008 -0.00008 0.00006 -0.00003 0.00002 -0.00008 0.00007 0.00007 0.00003 0.00003 3.43813 3.14866 3.59964 3.61103 2.66481 2.95564 2.90824 2.90929 2.80750 2.79340 2.79357 2.89041 2.08374 2.08694 2.65153 2.64963 2.65231 2.65139 2.91641 2.08961 2.08681 2.65372 2.65168 2.11802 2.09285 2.65904 2.06972 2.67236 2.06877 2.67157 2.07104 2.67442 2.07113 2.66631 2.67391 2.06933 2.06630 2.06925 2.08736 2.11576 2.08750 2.08636 2.08684 2.11622 1.86095 1.86801 1.58341 1.89902 1.94464 1.94572 1.91913 1.88562 1.86876 1.95419 1.97342 1.94850 1.94466 1.81018 1.92102 1.93688 1.94412 1.90227 2.13568 2.03736 2.10821 2.13345 2.04790 2.10092 1.92383 1.93292 1.89129 1.92928 1.91365 1.87172 2.11285 2.05307 2.11673 2.11209 2.04916 2.12172 1.97509 1.95039 1.87457 1.89548 1.90076 1.86368 2.05246 2.04383 2.18645 2.07320 2.03980 2.16979 2.07578 2.08633 2.12011 2.06671 2.08566 2.13009 2.07241 2.07122 2.13938 2.10623 2.08508 2.09168 2.07330 2.10746 2.10234 2.09720 2.08882 2.09709 1.91501 1.97865 1.91346 1.88563 1.88548 1.88311 1.93053 1.91009 1.97193 1.87895 1.88253 1.88700 2.60718 -0.49959 0.72179 -2.38498 -2.59959 0.52033 -0.72084 2.39908 -0.98498 1.09969 3.13255 1.14927 -3.04924 -1.01639 -3.10000 -1.01533 1.01753 -2.94707 0.12817 1.22912 -1.97882 -0.81534 2.25990 2.94586 -0.14998 -1.25157 1.93577 0.81480 -2.28104 -2.87949 1.25738 -0.78110 1.18438 -0.96194 -3.00041 0.99310 -1.11665 3.06112 -3.05743 1.11600 -0.98942 -1.04491 -3.11223 1.06742 3.01597 0.94865 -1.15488 3.03479 -1.10784 0.94063 1.02706 -3.11557 -1.06710 -1.09584 1.04472 3.09319 -0.03657 3.06892 -3.10917 -0.00368 -3.09879 0.01264 -0.02243 3.08899 0.03418 -3.08483 3.12867 0.00966 3.11156 -0.00122 0.01482 -3.09796 0.97319 -3.13357 -1.11020 -1.16950 1.00692 3.03029 3.05380 -1.05296 0.97041 3.12750 0.03222 0.02081 -3.07447 3.14090 -0.04070 -0.02249 3.07909 -3.12898 0.03249 0.04550 -3.07621 -0.02614 3.13679 3.08433 -0.03592 -0.01113 -3.13869 3.08322 -0.04434 0.01093 3.13946 -3.08958 0.03895 -3.13758 -0.00998 -0.01586 3.11175 0.01331 -3.11516 3.13348 0.00501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000014 0.003750 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.294991e-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 R43 R44 1 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 18 4 11 12 5 7 8 9 13 22 23 10 24 25 11 14 12 15 13 26 27 16 17 28 29 18 30 19 31 20 32 21 33 20 21 34 35 36 37 38 39 40 41 42 1.8193 1.6663 1.9047 1.9108 1.4101 1.564 1.539 1.5394 1.4857 1.4782 1.4783 1.5295 1.1027 1.1044 1.4032 1.4021 1.4036 1.4031 1.5433 1.1058 1.1043 1.4043 1.4032 1.1208 1.1075 1.4071 1.0952 1.4141 1.0948 1.4137 1.0959 1.4153 1.096 1.411 1.415 1.095 1.0934 1.095 1.1046 1.1196 1.1046 1.1041 1.1043 1.1199 -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 = 0.0001|-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 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 A75 A76 A77 A78 4 4 11 3 3 3 7 7 8 13 13 22 5 5 5 10 10 24 5 5 11 5 5 12 7 7 7 13 13 26 2 2 8 2 2 9 6 6 6 10 10 28 8 8 18 9 9 19 11 11 20 12 12 21 1 1 14 15 15 21 16 16 18 17 17 19 6 6 6 37 37 38 6 6 6 40 40 41 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 23 23 23 11 12 12 7 8 9 8 9 9 22 23 23 10 24 25 24 25 25 11 14 14 12 15 15 13 26 27 26 27 27 8 16 16 9 17 17 10 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 14 20 20 21 34 34 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 106.6251 107.0319 90.7265 108.8149 111.4306 111.4647 109.9551 108.0341 107.076 111.9707 113.0643 111.6507 111.4257 103.7228 110.0626 110.9675 111.4024 108.9773 122.3678 116.7373 120.7845 122.2443 117.3326 120.3707 110.2263 110.7553 108.3498 110.5398 109.6448 107.2471 121.0598 117.6256 121.2839 121.0134 117.4061 121.5685 113.1656 111.7432 107.4095 108.5994 108.907 106.784 117.6035 117.1041 125.2671 118.7876 116.875 124.3149 118.9326 119.5374 121.4751 118.4129 119.501 122.0446 118.7421 118.6743 122.5741 120.6782 119.4653 119.8453 118.7925 120.7495 120.4531 120.1598 119.6819 120.154 109.7196 113.3706 109.6345 108.036 108.0291 107.8964 110.6107 109.443 112.9829 107.654 107.8601 108.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4 4 12 12 4 4 11 11 3 3 3 8 8 8 9 9 9 3 3 7 7 9 9 3 3 7 7 8 8 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 5 5 5 24 24 24 25 25 25 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 7 7 7 26 26 26 27 27 27 2 2 8 8 2 2 9 9 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 1 1 14 14 15 15 34 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 16 8 16 9 17 9 17 10 24 25 10 24 25 10 24 25 11 14 11 14 11 14 12 15 12 15 12 15 10 28 29 10 28 29 37 38 39 37 38 39 40 41 42 40 41 42 13 26 27 13 26 27 13 26 27 2 16 2 16 18 30 18 30 2 17 2 17 19 31 19 31 6 28 29 6 28 29 6 28 29 20 32 20 32 21 33 21 33 1 20 1 20 21 34 21 34 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 149.3762 -28.6335 41.3475 -136.6622 -148.9407 29.8201 -41.2944 137.4664 -56.4655 62.9753 179.4342 65.8353 -174.7239 -58.265 -177.6294 -58.1886 58.2703 -168.8301 7.3753 70.4321 -113.3626 -46.7024 129.503 168.7771 -8.5984 -71.72 110.9045 46.6707 -130.7048 -164.9974 72.0364 -44.7627 67.8324 -55.1338 -171.9329 56.9 -63.9765 175.3866 -175.1734 63.9501 -56.6867 -59.8711 -178.3189 61.1549 172.7903 54.3425 -66.1837 173.8122 -63.5383 53.833 58.77 -178.5804 -61.2091 -62.8474 59.8021 177.1735 -2.0966 175.8399 -178.1517 -0.2151 -177.5512 0.72 -1.2819 176.9894 1.9607 -176.748 179.2584 0.5496 178.279 -0.0695 0.8518 -177.4968 55.7807 -179.5294 -63.5965 -66.9952 57.6947 173.6276 174.9746 -60.3355 55.5974 179.1996 1.8547 1.1947 -176.1503 179.9586 -2.3352 -1.288 176.4182 -179.2758 1.8603 2.6091 -176.2548 -1.4967 179.7235 176.7198 -2.0601 -0.6373 -179.8387 176.6541 -2.5473 0.6295 179.8812 -177.0153 2.2364 -179.7739 -0.57 -0.9093 178.2946 0.7582 -178.4899 179.5335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 331.71209999999974 AuxInfo=1/0/N:22,23,19,21,10,15,17,20,16,13,7,14,18,9,8,12,11,1,6,5,3,4,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.4,21.1,22.1,23.3/rA:42ClS3O1O1N4NCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s1s14;s15;s16s18;s17s19;s6;s6;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.271582 0.000000 5.096933 4.377574 0.000000 6.898678 1.482025 5.659639 0.000000 5.180794 3.102176 1.308237 4.446576 0.000000 7.362768 5.032506 5.080879 6.339098 4.425570 0.000000 5.983401 3.364244 2.338694 4.845049 1.549757 2.957238 0.000000 3.979181 2.763584 2.320759 3.896655 1.518976 4.801812 2.507760 0.000000 6.273874 2.762843 2.322260 3.901266 1.518450 5.313083 2.483337 2.476123 0.000000 5.547150 4.525449 2.788306 5.972069 2.527991 2.492300 1.530114 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6.078638 8.126325 2.445966 0.000000 7.104444 4.034195 2.613438 5.658533 2.116687 3.284233 1.102683 3.442733 2.633841 2.182307 4.157208 3.447345 2.766106 4.402289 3.241175 5.514860 4.537167 5.678239 4.357942 6.168937 4.905814 4.243274 4.321734 0.000000 6.592133 2.610065 3.372801 4.265971 2.202474 2.655712 1.104365 2.771561 2.734108 2.189047 2.935993 2.895537 2.806590 3.975627 3.921997 4.210267 4.150868 4.959157 4.909789 5.085847 5.008958 3.900786 3.189214 1.796538 0.000000 5.078682 4.329350 3.300638 5.836521 2.839189 2.856776 2.181955 2.756445 4.244740 1.105762 3.438241 4.820819 2.191345 3.063311 5.302355 4.243189 6.216022 3.898645 6.594244 4.439234 6.984125 4.268293 2.851223 3.101909 2.541589 0.000000 5.701071 5.265735 2.475945 6.872144 2.722594 3.467340 2.149996 3.381664 4.128878 1.104303 4.478869 5.119427 2.178804 3.558143 4.771129 5.496361 6.427938 4.742903 6.144242 5.608119 6.858281 4.610281 4.092108 2.506042 3.083494 1.779407 0.000000 7.265934 6.201052 4.900057 7.779826 4.724579 2.167294 3.484308 5.143480 5.973624 2.177491 5.787276 6.603265 1.120830 5.463978 6.809359 6.648061 7.898567 6.330799 8.062496 6.893451 8.548062 2.846820 2.732260 3.786949 3.822652 2.502668 2.505737 0.000000 7.980392 5.806438 4.370574 7.452064 4.185033 2.101964 2.780255 5.086285 5.126275 2.171623 5.773352 5.811151 1.107476 5.707375 5.762949 6.910499 6.959044 6.824970 6.900918 7.382103 7.435572 2.560452 3.399160 2.568375 3.201694 3.093698 2.473151 1.788756 0.000000 2.997935 5.024945 2.210492 6.177520 2.624128 5.923395 3.662889 2.136553 3.828944 3.538061 3.407575 4.762458 5.054745 1.095243 4.414608 3.942641 5.972963 2.226926 5.703770 3.488635 6.370796 7.323242 5.995735 4.355226 4.362179 3.230937 3.185236 5.360973 5.551677 0.000000 6.872597 5.028863 2.231637 6.188232 2.633944 6.492117 3.624969 3.846956 2.134420 4.673364 4.776803 3.403257 5.799847 4.419476 1.094757 5.983405 3.939904 5.697683 2.223467 6.385979 3.475062 7.526630 7.293170 3.283369 4.316238 5.262079 4.409694 6.627384 5.601476 4.107750 0.000000 4.980643 2.921810 5.846453 2.658886 4.740747 6.505193 5.271958 3.431440 4.911089 5.771424 2.165775 4.268367 6.810861 3.944357 6.148701 1.095941 5.071517 3.437329 6.745962 2.194910 6.285845 7.843562 5.839102 6.231604 4.768985 5.084891 6.433253 7.375832 7.620124 5.035554 6.773676 0.000000 8.433311 2.918919 5.849605 2.676953 4.739676 7.129314 5.233654 4.910928 3.433216 6.674732 4.267961 2.164436 7.492528 6.141698 3.942227 5.069992 1.095991 6.715977 3.458520 6.281032 2.202309 8.070555 7.413256 5.369648 4.711245 6.834955 7.252460 8.529932 7.660181 6.763675 5.033230 4.983237 0.000000 8.813212 5.799421 4.726880 6.465674 4.686393 8.232127 5.555956 5.682308 3.416797 6.885213 6.142685 3.888933 7.852117 6.458170 2.173105 7.260677 3.443562 7.533099 1.095045 7.905711 2.177950 9.114578 9.054071 5.104491 5.877187 7.462927 6.823318 8.813825 7.572588 6.376417 2.570641 7.775074 4.366207 0.000000 2.912419 5.027630 6.064973 5.106140 5.446936 7.570586 6.219091 3.910493 6.063943 6.252380 3.425985 5.940326 7.476366 3.455754 7.120815 2.185169 6.892642 2.179525 7.952200 1.093446 7.851015 9.007253 6.817860 7.248702 6.106752 5.359469 6.594351 7.749131 8.364148 4.394390 7.420538 2.545355 7.055360 8.856564 0.000000 9.450225 5.020274 6.071657 5.118534 5.444823 8.488102 6.159134 6.067629 3.906900 7.658536 5.942106 3.415826 8.533501 7.114358 3.448984 6.891966 2.176421 7.926678 2.181233 7.849062 1.095002 9.343131 9.096866 5.921375 6.023259 8.065973 7.937943 9.590623 8.422988 7.409729 4.388457 7.054479 2.539370 2.509985 8.690802 0.000000 9.778790 6.330468 6.327130 7.805047 5.785990 2.122971 4.230778 6.588927 6.369511 4.030077 6.867270 6.635283 2.684597 7.463162 7.098403 7.957930 7.579521 8.446952 7.968476 8.696533 8.193934 1.104590 3.399783 3.974358 4.056246 4.709816 4.666286 3.212692 2.310210 7.532528 7.196950 8.413522 8.046013 8.684707 9.622371 9.050337 0.000000 9.605603 6.965548 7.029825 8.390005 6.508026 2.179808 4.982727 6.989231 7.369092 4.293216 7.219582 7.621572 2.802355 7.659549 8.262580 8.084653 8.714354 8.444055 9.267474 8.665014 9.478514 1.119615 2.791677 5.059562 4.794630 4.639146 4.950931 2.740574 2.951255 7.770192 8.316757 8.526640 9.127968 10.053868 9.472991 10.397393 1.799851 0.000000 9.868363 6.025261 7.136501 7.292604 6.316487 2.121940 4.798976 6.774800 6.862872 4.625256 6.714001 6.810157 3.409299 7.710382 7.834588 7.603677 7.741739 8.462153 8.642956 8.443244 8.609383 1.104650 2.671144 4.874677 4.254479 4.954258 5.514656 3.847083 3.579706 8.010322 8.117515 7.862633 7.991885 9.491796 9.255340 9.438214 1.787642 1.798307 0.000000 6.392334 4.061779 5.180699 5.349716 4.260660 2.133848 3.262573 3.959097 5.247083 2.757601 3.831508 5.260387 2.741467 4.613655 6.521067 4.394859 6.536587 5.044700 7.587538 4.975833 7.599797 3.404670 1.104061 4.132000 2.780710 2.216098 3.776326 3.075248 3.765615 5.142684 6.782140 4.817669 6.846066 8.577089 5.718627 8.594937 4.234001 3.825066 3.654013 0.000000 8.144428 4.828419 6.599767 5.948201 5.602540 2.119335 4.362182 5.509079 6.327257 4.056795 5.189020 6.126219 3.419506 6.327498 7.568854 5.755797 7.221452 6.759036 8.475993 6.529277 8.330733 2.649901 1.104303 4.961128 3.650111 3.834106 5.105286 3.754310 4.210415 6.857875 7.930411 5.931658 7.373925 9.464282 7.203757 9.232000 3.647235 3.082841 2.395490 1.782676 0.000000 7.545004 5.796006 6.365332 7.074932 5.681426 2.175355 4.468631 5.561971 6.763749 3.553614 5.600292 6.898827 2.794528 6.031847 7.930230 6.108454 8.157250 6.462082 9.043917 6.522844 9.149885 2.804035 1.119861 5.111516 4.164052 3.203754 4.390948 2.582634 3.747321 6.370299 8.060256 6.520706 8.488234 9.974119 7.176373 10.143103 3.820434 2.688056 3.138072 1.797617 1.800756 0.000000 0.2065090 0.1930164 0.1410017 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= 268 268 269 271 271 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 84793 LenC2= 14756 LenP2D= 45427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.45D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 268 268 268 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1775.02321061829 -1774.02280383489 1.000406783408 -1775.06089308098 -1.038089246095 -1775.54868614323 -0.487793062254 -1775.63991926375 -0.091233120511 -1775.66459854039 -0.024679276640 -1775.66859201038 -0.003993469996 -1775.66925346161 -0.000661451228 -1775.66929835241 -0.000044890800 -1775.66930135699 -0.000003004582 -1775.66934005033 -0.000038693334 -1775.66934341582 -0.000003365494 -1775.66934195373 0.000001462092 -1775.66934441732 -0.000002463587 -1775.66934448736 -0.000000070041 -1775.66934449322 -0.000000005860 -1775.66934449332 -0.000000000100 -1775.66934449340 -0.000000000085 -1775.66934449336 0.000000000040 -1775.66934449 19 1.770387539212e+03 -8.772074780188e+03 2.927874252209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36429391e-01 -1.11358720e+00 -8.88991518e-02 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 17 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 1 0.023403650 0.030201008 0.024977107 0.093650026 -0.093480189 0.054006204 0.009580295 0.002133895 0.085837127 -0.090824105 0.081220932 -0.120472378 -0.006169107 -0.003967287 -0.040413686 0.016631579 -0.007243577 0.005662188 0.010494653 -0.013997926 -0.012970734 0.006627850 0.006345263 -0.007431376 -0.006921430 -0.005097813 -0.005498807 0.002093916 0.004710903 0.010850492 0.013356158 0.016166450 0.023533895 -0.013934372 -0.009219265 0.029470284 -0.009078889 -0.000303473 -0.005065732 -0.002738215 -0.007975242 0.009645920 0.008633780 0.000607819 0.012702507 -0.002221099 0.005673741 -0.013916922 -0.008733023 0.000734875 -0.013244545 -0.012682087 -0.017626945 -0.014385733 -0.004642787 -0.003831010 0.006241122 -0.001345935 0.003684179 -0.004993646 -0.008405161 -0.000796939 -0.003769054 -0.014241898 0.004356005 -0.005938365 -0.016233509 0.000780382 -0.003855828 -0.002089078 0.007798461 0.001488220 -0.000365168 0.001499177 0.001798720 -0.000032451 -0.001242508 -0.000813657 -0.001984791 -0.001876894 -0.005879462 0.004416710 0.000642740 -0.000874473 0.000100729 0.002087031 -0.003217630 -0.003143115 -0.001585544 -0.005105276 0.001502119 0.002399937 -0.004774021 -0.001319202 -0.001407063 0.000101739 0.001354428 0.001361075 -0.001364140 -0.001671265 -0.001327603 0.002067149 0.000606709 0.002016454 -0.000446771 -0.003304984 -0.000533081 -0.001172810 -0.000828417 -0.001347870 0.001867276 0.009686398 0.000229019 0.004462671 0.000875892 0.000243738 -0.002168519 0.000435542 0.001467134 -0.000049550 0.000187910 -0.000674306 -0.001884868 0.009271744 -0.002825679 0.004995362 0.120472378 0.023111132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1775.72218900458 -1775.72220609323 -0.000017088644 -1775.72219923750 0.000006855725 -1775.72220653274 -0.000007295239 -1775.72220681979 -0.000000287042 -1775.72220682993 -0.000000010147 -1775.72220683248 -0.000000002552 -1775.72220683257 -0.000000000089 -1775.72220683260 -0.000000000025 -1775.72220683 9 1.768785982843e+03 -8.695194663296e+03 2.890496218704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. (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 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0.33725 0.79994 0.83451 0.92148 -0.08372 0.17686 -0.18797 1.17424 0.81417 0.72242 0.63904 0.83914 0.89779 0.94255 0.05914 0.11365 0.22284 1.17439 0.81375 0.73863 0.61308 0.83267 0.87396 0.87556 0.22244 0.12557 0.04900 1.17442 0.81375 0.74197 0.59909 0.88723 0.83015 0.85892 0.10775 0.23765 0.02948 1.17436 0.81417 0.72953 0.64085 0.91726 0.90889 0.79135 0.21771 0.13541 0.03934 1.17435 0.81394 0.75354 0.55897 0.77595 0.87755 0.97260 0.17525 -0.04098 0.23442 1.17439 0.81399 0.75634 0.56822 0.90125 0.75118 0.96079 0.01546 0.19681 0.22077 1.17438 0.81403 0.75528 0.54915 0.77883 0.88457 0.95263 0.15751 -0.03731 0.19647 1.17438 0.81404 0.75476 0.55226 0.89168 0.76713 0.95756 -0.01960 0.17955 0.17523 1.17450 0.81394 0.74802 0.68193 0.81155 0.84288 0.87872 0.21547 -0.00800 -0.03565 1.17442 0.81412 0.75633 0.54106 0.91442 0.76264 0.92427 0.06412 0.23613 0.03379 1.17439 0.81407 0.75473 0.54122 0.78891 0.93497 0.88780 0.19589 0.16716 -0.02661 1.17443 0.81413 0.75745 0.54313 0.93224 0.76139 0.90498 0.14443 0.22327 -0.02382 1.17431 0.81433 0.73488 0.68078 0.91485 0.81611 0.94069 0.20045 0.10435 0.22632 1.17429 0.81434 0.73306 0.69296 0.90602 0.87271 0.89675 0.20262 0.15058 0.18038 0.51158 0.23627 0.51175 0.23970 0.51423 0.26715 0.50505 0.23174 0.51109 0.28553 0.51532 0.27101 0.49324 0.16547 0.49921 0.17956 0.50525 0.20248 0.50653 0.20642 0.51402 0.24613 0.50969 0.22297 0.51394 0.24430 0.51368 0.26099 0.50882 0.30019 0.51292 0.26356 0.51544 0.25414 0.51280 0.26107 0.50822 0.29700 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 41 42 Cl 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 H -0.035928 0.646735 -0.414782 -0.590417 -0.217822 -0.103511 -0.333584 0.474690 0.453364 -0.424986 -0.319046 -0.280401 -0.368888 -0.295612 -0.359202 -0.225531 -0.246997 -0.123355 -0.221305 -0.232528 -0.231639 -0.607060 -0.623708 0.252146 0.248551 0.218623 0.263203 0.203384 0.213665 0.341296 0.321233 0.292271 0.287043 0.239847 0.267338 0.241763 0.225331 0.190989 0.223515 0.230412 0.226130 0.194774 0.00000 4.82198452e-01 -1.13588570e+00 -1.73292046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2256 -2.8871 -0.4405 3.1673 -133.8638 -145.7133 -166.4787 1.4529 -10.1258 -3.4282 14.8214 2.9720 -17.7934 1.4529 -10.1258 -3.4282 -107.6765 -78.4190 29.8953 -1.2637 -80.1373 15.0232 2.3189 -40.2408 -21.2362 -6.6776 -4279.8501 -4641.9369 -2328.5168 151.5281 -72.9120 -7.6692 -428.9122 -148.3754 -249.7078 -1564.1111 -1117.0558 -1119.1580 -90.3879 -57.0894 65.3566 0 -1775.7222068 8.173E-9 2.488E-5 11.0193846,2.2095934,-13.228978,1.080181,-7.5283161,-2.5488156 C01 [X(C17H19Cl1N2O2S1)] 0.4821985 -1.1358857 -0.173292 @ 0.000006786 0.000020662 0.000028686 -0.000049713 0.000017834 -0.000127806 0.000057212 0.000016965 -0.000042865 0.000060283 -0.000047809 0.000082889 0.000007780 -0.000023993 0.000022841 -0.000033103 0.000023618 0.000013349 -0.000017609 -0.000022658 0.000000344 -0.000001410 0.000027979 -0.000022599 -0.000066263 -0.000001539 -0.000035138 -0.000025945 -0.000024808 -0.000004297 0.000024831 0.000040826 0.000039500 -0.000003988 -0.000008258 0.000026218 0.000030873 0.000016373 -0.000002656 0.000008007 0.000016513 0.000051541 -0.000021960 -0.000008714 0.000009447 -0.000008711 -0.000023485 0.000013715 -0.000015265 -0.000000313 0.000003659 -0.000036937 -0.000065381 -0.000047006 0.000000823 -0.000004251 -0.000017650 0.000021008 0.000033733 0.000027913 0.000013733 0.000003953 -0.000016215 0.000021330 -0.000012098 0.000010391 0.000024701 0.000007638 0.000001048 -0.000011134 0.000022438 0.000013570 0.000026435 0.000009625 -0.000008105 -0.000004635 0.000008973 0.000010778 0.000015929 -0.000003143 0.000007295 -0.000014692 -0.000005788 0.000009115 -0.000003563 -0.000006278 0.000003828 -0.000003667 -0.000014904 0.000004182 0.000001516 -0.000006455 -0.000019133 0.000009040 0.000007388 0.000002228 0.000001573 -0.000001429 -0.000007899 -0.000005706 -0.000001586 -0.000014884 -0.000003746 -0.000005773 0.000010253 0.000000790 0.000001712 -0.000012373 0.000001540 0.000002124 -0.000007394 -0.000007659 0.000006084 -0.000004655 0.000004045 0.000001278 -0.000007367 0.000001729 0.000002311 0.000002756 0.000004942 -0.000000098 0.000001113 -0.000009199 0.000000731 0.000001382 331.71209999999974 AuxInfo=1/0/N:22,23,19,21,10,15,17,20,16,13,7,14,18,9,8,12,11,1,6,5,3,4,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.4,21.1,22.1,23.3/rA:42ClS3O1O1N4NCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s1s14;s15;s16s18;s17s19;s6;s6;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000202440 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H19ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.71209999999974 0 1 AuxInfo=1/0/N:22,23,19,21,10,15,17,20,16,13,7,14,18,9,8,12,11,1,6,5,3,4,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.4,21.1,22.1,23.3/rA:42ClS3O1O1N4NCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s1s14;s15;s16s18;s17s19;s6;s6;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11797.inp" -scrdir="/scratch/" chk=000202440-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202440 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 35 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 1 34.9688527 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 1.0078250 3 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 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 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| 0.000244 0.000059 0.083627 0.026381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451022e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2260.1902329464 284 652 284 92 92 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 42 42 42 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 0 0 331.71209999999974 AuxInfo=1/0/N:22,23,19,21,10,15,17,20,16,13,7,14,18,9,8,12,11,1,6,5,3,4,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.4,21.1,22.1,23.3/rA:42ClS3O1O1N4NCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s1s14;s15;s16s18;s17s19;s6;s6;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496216 0.000000 5.190414 4.621214 0.000000 7.125250 1.666278 6.026042 0.000000 5.282455 3.227289 1.410150 4.695640 0.000000 7.862871 4.855043 5.190034 6.352717 4.460042 0.000000 6.207272 3.374663 2.420194 5.031941 1.564035 2.962754 0.000000 4.080024 2.890437 2.437771 4.115868 1.538950 4.880235 2.541160 0.000000 6.292263 2.895660 2.438638 4.125028 1.539396 5.307757 2.511313 2.475765 0.000000 5.858198 4.470310 2.890144 6.092967 2.556061 2.528423 1.529540 3.073332 3.884747 0.000000 4.591997 1.904732 3.748347 2.867158 2.578615 5.069815 3.220748 1.403151 2.949137 3.892424 0.000000 6.800656 1.910811 3.748531 2.879733 2.577837 5.519667 3.193722 2.947040 1.403559 4.618934 2.715050 0.000000 7.219965 5.299081 4.273280 6.914795 3.917829 1.485661 2.520614 4.507823 5.026530 1.543304 5.100064 5.605703 0.000000 2.784210 4.204013 2.690742 5.245476 2.505181 5.691062 3.535324 1.402130 3.598832 3.573262 2.438991 4.241742 5.077642 0.000000 7.015580 4.207850 2.707235 5.257168 2.514307 6.331440 3.493619 3.613208 1.403057 4.785331 4.253449 2.435127 5.881376 4.457733 0.000000 4.102204 2.842642 4.870069 3.131601 3.870529 6.021140 4.524012 2.446893 4.261430 4.938530 1.404294 3.913270 6.113553 2.850005 5.484547 0.000000 7.907736 2.844023 4.875357 3.149101 3.871838 6.687855 4.484300 4.264242 2.449700 5.960993 3.916188 1.403194 6.860438 5.477613 2.847594 4.918777 0.000000 1.819298 4.677047 4.092658 5.374024 3.796260 6.515806 4.722743 2.402974 4.719968 4.653591 2.772713 5.077713 6.058997 1.407116 5.639003 2.431232 6.226454 0.000000 8.109759 4.704432 4.115923 5.414404 3.818828 7.361045 4.688007 4.751904 2.424737 6.081933 5.111261 2.793892 7.075478 5.654120 1.414146 6.255460 2.453029 6.706079 0.000000 2.786408 4.169393 5.012632 4.510062 4.354263 6.690178 5.153092 2.817225 5.011962 5.262639 2.427250 4.972911 6.542689 2.471561 6.093085 1.413724 6.015335 1.410961 6.986491 0.000000 8.506980 4.170023 5.013659 4.531159 4.350192 7.523218 5.095599 5.015057 2.811957 6.583206 4.977713 2.421115 7.507284 6.083959 2.458415 6.017998 1.415268 6.959492 1.414970 6.952856 0.000000 9.305674 6.036811 6.417129 7.461684 5.763937 1.478184 4.210767 6.319906 6.473094 3.827555 6.479361 6.642014 2.456718 7.148867 7.378046 7.435395 7.677353 7.991189 8.307852 8.148194 8.449418 0.000000 7.399904 4.785769 5.779922 6.096131 4.928470 1.478277 3.671125 4.883259 5.860148 3.089648 4.818339 5.891706 2.472506 5.576287 7.059729 5.464797 7.108306 6.100756 8.098807 6.078638 8.126325 2.445966 0.000000 7.104444 4.034195 2.613437 5.658533 2.116687 3.284233 1.102683 3.442733 2.633841 2.182306 4.157207 3.447346 2.766106 4.402288 3.241176 5.514859 4.537167 5.678238 4.357943 6.168936 4.905814 4.243274 4.321734 0.000000 6.592133 2.610066 3.372801 4.265971 2.202474 2.655711 1.104364 2.771561 2.734108 2.189046 2.935993 2.895537 2.806590 3.975627 3.921997 4.210267 4.150868 4.959157 4.909790 5.085846 5.008958 3.900786 3.189214 1.796538 0.000000 5.078682 4.329351 3.300638 5.836521 2.839188 2.856776 2.181955 2.756445 4.244739 1.105763 3.438241 4.820820 2.191346 3.063311 5.302355 4.243188 6.216022 3.898645 6.594244 4.439233 6.984125 4.268294 2.851224 3.101908 2.541589 0.000000 5.701071 5.265735 2.475945 6.872143 2.722594 3.467340 2.149996 3.381664 4.128878 1.104302 4.478869 5.119428 2.178804 3.558143 4.771129 5.496360 6.427938 4.742903 6.144242 5.608119 6.858281 4.610280 4.092108 2.506042 3.083494 1.779406 0.000000 7.265933 6.201052 4.900056 7.779826 4.724578 2.167294 3.484307 5.143480 5.973623 2.177491 5.787276 6.603265 1.120829 5.463977 6.809359 6.648060 7.898567 6.330799 8.062496 6.893450 8.548061 2.846820 2.732260 3.786949 3.822651 2.502668 2.505737 0.000000 7.980392 5.806439 4.370573 7.452064 4.185033 2.101965 2.780255 5.086285 5.126275 2.171622 5.773352 5.811151 1.107476 5.707374 5.762949 6.910498 6.959044 6.824970 6.900918 7.382102 7.435572 2.560452 3.399160 2.568374 3.201694 3.093698 2.473151 1.788755 0.000000 2.997935 5.024945 2.210492 6.177520 2.624127 5.923395 3.662889 2.136553 3.828943 3.538061 3.407575 4.762458 5.054745 1.095242 4.414608 3.942640 5.972962 2.226926 5.703770 3.488634 6.370795 7.323242 5.995734 4.355226 4.362179 3.230937 3.185236 5.360972 5.551676 0.000000 6.872597 5.028863 2.231638 6.188232 2.633945 6.492118 3.624970 3.846957 2.134420 4.673364 4.776803 3.403257 5.799847 4.419476 1.094757 5.983405 3.939904 5.697683 2.223467 6.385979 3.475062 7.526630 7.293170 3.283369 4.316238 5.262078 4.409694 6.627384 5.601476 4.107750 0.000000 4.980643 2.921809 5.846454 2.658886 4.740747 6.505193 5.271958 3.431440 4.911089 5.771425 2.165775 4.268368 6.810861 3.944358 6.148701 1.095942 5.071517 3.437330 6.745962 2.194910 6.285844 7.843562 5.839102 6.231604 4.768986 5.084891 6.433253 7.375833 7.620125 5.035554 6.773676 0.000000 8.433311 2.918919 5.849606 2.676953 4.739677 7.129314 5.233654 4.910928 3.433217 6.674732 4.267960 2.164435 7.492528 6.141698 3.942228 5.069992 1.095991 6.715977 3.458520 6.281031 2.202309 8.070555 7.413256 5.369648 4.711246 6.834954 7.252460 8.529932 7.660181 6.763675 5.033230 4.983236 0.000000 8.813211 5.799421 4.726880 6.465673 4.686394 8.232127 5.555956 5.682308 3.416797 6.885213 6.142685 3.888933 7.852117 6.458169 2.173105 7.260676 3.443562 7.533099 1.095044 7.905710 2.177951 9.114578 9.054071 5.104492 5.877187 7.462926 6.823318 8.813824 7.572588 6.376416 2.570641 7.775073 4.366208 0.000000 2.912419 5.027629 6.064973 5.106140 5.446935 7.570586 6.219090 3.910492 6.063942 6.252380 3.425985 5.940326 7.476366 3.455754 7.120814 2.185169 6.892642 2.179524 7.952200 1.093446 7.851014 9.007253 6.817860 7.248701 6.106752 5.359469 6.594351 7.749130 8.364148 4.394389 7.420538 2.545355 7.055360 8.856563 0.000000 9.450226 5.020274 6.071658 5.118534 5.444823 8.488102 6.159134 6.067629 3.906900 7.658536 5.942106 3.415826 8.533501 7.114359 3.448985 6.891966 2.176421 7.926678 2.181232 7.849062 1.095002 9.343131 9.096866 5.921375 6.023260 8.065973 7.937943 9.590623 8.422988 7.409729 4.388457 7.054479 2.539370 2.509985 8.690801 0.000000 9.778790 6.330469 6.327130 7.805047 5.785990 2.122971 4.230778 6.588927 6.369511 4.030077 6.867270 6.635283 2.684597 7.463162 7.098404 7.957930 7.579521 8.446952 7.968476 8.696533 8.193934 1.104590 3.399783 3.974357 4.056246 4.709816 4.666286 3.212692 2.310210 7.532527 7.196950 8.413522 8.046013 8.684707 9.622370 9.050337 0.000000 9.605602 6.965548 7.029825 8.390004 6.508026 2.179807 4.982727 6.989230 7.369091 4.293216 7.219581 7.621572 2.802354 7.659548 8.262580 8.084652 8.714354 8.444055 9.267474 8.665013 9.478513 1.119615 2.791676 5.059561 4.794630 4.639146 4.950930 2.740574 2.951255 7.770191 8.316757 8.526640 9.127968 10.053867 9.472990 10.397392 1.799851 0.000000 9.868363 6.025261 7.136501 7.292603 6.316487 2.121939 4.798975 6.774800 6.862873 4.625256 6.714001 6.810157 3.409298 7.710382 7.834588 7.603677 7.741739 8.462153 8.642956 8.443243 8.609383 1.104650 2.671144 4.874677 4.254479 4.954258 5.514656 3.847083 3.579706 8.010321 8.117515 7.862633 7.991885 9.491796 9.255340 9.438214 1.787642 1.798307 0.000000 6.392334 4.061780 5.180699 5.349716 4.260660 2.133848 3.262573 3.959097 5.247084 2.757602 3.831508 5.260388 2.741467 4.613655 6.521068 4.394858 6.536587 5.044700 7.587538 4.975832 7.599797 3.404670 1.104061 4.131999 2.780710 2.216098 3.776326 3.075248 3.765615 5.142683 6.782141 4.817669 6.846066 8.577089 5.718627 8.594937 4.234001 3.825066 3.654013 0.000000 8.144428 4.828419 6.599767 5.948201 5.602540 2.119334 4.362182 5.509079 6.327256 4.056795 5.189020 6.126219 3.419506 6.327498 7.568854 5.755796 7.221452 6.759036 8.475993 6.529277 8.330733 2.649901 1.104303 4.961128 3.650110 3.834106 5.105285 3.754310 4.210416 6.857875 7.930411 5.931658 7.373925 9.464282 7.203756 9.232000 3.647235 3.082841 2.395490 1.782676 0.000000 7.545003 5.796006 6.365332 7.074932 5.681426 2.175355 4.468630 5.561971 6.763748 3.553613 5.600292 6.898827 2.794528 6.031846 7.930230 6.108453 8.157250 6.462082 9.043917 6.522844 9.149885 2.804036 1.119861 5.111516 4.164051 3.203754 4.390947 2.582634 3.747321 6.370298 8.060256 6.520706 8.488233 9.974119 7.176372 10.143103 3.820434 2.688056 3.138072 1.797617 1.800756 0.000000 C17H19ClN2O2S 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 0 0 331.71209999999974 AuxInfo=1/0/N:22,23,19,21,10,15,17,20,16,13,7,14,18,9,8,12,11,1,6,5,3,4,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.4,21.1,22.1,23.3/rA:42ClS3O1O1N4NCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s5;s5;s5;s7;s2s8;s2s9;s6s10;s8;s9;s11;s12;s1s14;s15;s16s18;s17s19;s6;s6;s7;s7;s10;s10;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2065090 0.1930164 0.1410017 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= 17020 NPrTT= 84793 LenC2= 14756 LenP2D= 45427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.45D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 268 268 269 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1775.03619238578 -1773.02769203337 2.008500352415 -1774.76585841631 -1.738166382947 -1774.83003456945 -0.064176153132 -1775.67774757813 -0.847713008683 -1775.69238668612 -0.014639107995 -1775.71871584877 -0.026329162642 -1775.71985598084 -0.001140132075 -1775.72182626862 -0.001970287775 -1775.72200442943 -0.000178160816 -1775.72204483927 -0.000040409840 -1775.72205140770 -0.000006568432 -1775.72218282659 -0.000131418885 -1775.72218461475 -0.000001788163 -1775.72218274950 0.000001865256 -1775.72218613891 -0.000003389412 -1775.72218682706 -0.000000688155 -1775.72218683298 -0.000000005919 -1775.72218683341 -0.000000000430 -1775.72218683348 -0.000000000065 -1775.72218683352 -0.000000000045 -1775.72218683 21 1.768786007349e+03 -8.695194448427e+03 2.890496021298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.33D+02 7.00D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.41D+02 1.81D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.12D+00 1.37D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 7.20D-04 2.75D-03. 95 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.19D-07 2.39D-05. 13 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.74D-11 4.80D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 5.50D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 615 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.175 23.060 271.455 -4.706 3.703 233.751 304.976 53.161 473.243 -15.899 46.935 552.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7813.300S Tue Nov 7 19:44:17 2017 -100.71451 -88.21610 -18.74971 -18.71189 -14.15604 -13.99831 -9.98831 -9.98048 -9.97349 -9.96555 -9.96207 -9.94849 -9.94407 -9.94310 -9.93723 -9.93536 -9.93252 -9.93097 -9.93006 -9.92756 -9.91715 -9.91667 -9.90434 -9.19349 -7.81265 -7.01937 -7.00556 -7.00502 -5.83327 -5.83131 -5.82526 -0.97694 -0.90402 -0.84337 -0.83410 -0.81546 -0.79122 -0.76217 -0.72949 -0.72390 -0.71717 -0.69694 -0.68571 -0.65066 -0.64311 -0.62813 -0.59242 -0.57458 -0.57113 -0.56465 -0.53568 -0.52025 -0.50786 -0.48093 -0.46254 -0.45766 -0.45033 -0.44251 -0.43702 -0.42352 -0.41564 -0.41266 -0.40860 -0.40687 -0.40470 -0.39857 -0.38146 -0.37787 -0.36943 -0.36332 -0.36134 -0.35373 -0.34784 -0.34393 -0.34043 -0.33449 -0.33118 -0.32784 -0.32209 -0.31103 -0.30684 -0.30130 -0.27958 -0.26254 -0.25372 -0.25231 -0.24186 -0.22833 -0.20469 -0.18279 -0.17815 -0.16933 -0.08342 -0.07388 -0.06711 -0.05951 -0.03921 -0.03598 -0.02863 -0.02126 0.04397 0.05248 0.06934 0.07388 0.07661 0.08168 0.09119 0.09927 0.10333 0.11091 0.11610 0.11870 0.12189 0.12421 0.12498 0.13116 0.13899 0.14240 0.14928 0.15476 0.15766 0.15986 0.16845 0.16981 0.17464 0.18177 0.18581 0.19591 0.20861 0.21116 0.21773 0.22426 0.22557 0.23577 0.24039 0.24421 0.24910 0.25643 0.26049 0.26552 0.27117 0.27509 0.28447 0.30437 0.30645 0.31008 0.31264 0.31833 0.32665 0.32948 0.33419 0.33926 0.34004 0.34358 0.35019 0.35373 0.35543 0.36205 0.36575 0.36887 0.37437 0.37588 0.38666 0.39458 0.40218 0.40388 0.41163 0.41630 0.42183 0.42485 0.44033 0.44145 0.45201 0.45814 0.46430 0.47482 0.47647 0.48986 0.49732 0.50989 0.51626 0.53222 0.55251 0.56682 0.58223 0.58463 0.58996 0.59505 0.61353 0.61610 0.62099 0.65232 0.65416 0.66573 0.67861 0.68102 0.69322 0.69711 0.70594 0.71212 0.72463 0.75229 0.76495 0.77574 0.78454 0.80127 0.81317 0.83232 0.83652 0.86498 0.87144 0.88219 0.89851 0.91074 0.91539 0.92690 0.93562 0.94447 0.95745 0.96792 0.97884 0.99601 1.00412 1.01910 1.02492 1.04173 1.04612 1.05295 1.06963 1.09293 1.10192 1.11363 1.12047 1.13519 1.14340 1.15137 1.17174 1.18285 1.20398 1.22200 1.23536 1.26220 1.27709 1.30345 1.32161 1.34271 1.39862 1.41685 1.45938 1.46886 1.50148 1.60636 1.71395 5.07048 5.13797 5.16345 5.86488 5.89902 5.90065 7.55201 8.80822 22.25070 22.32062 22.49432 22.50892 22.53237 22.54950 22.55623 22.56658 22.58882 22.62083 22.64424 22.65573 22.66483 22.67015 22.68658 22.75916 22.77291 31.49554 31.51265 41.43245 41.56230 191.82477 217.71112 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 41 42 Cl 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 H -0.035898 0.646977 -0.414702 -0.590444 -0.217968 -0.103543 -0.333608 0.474521 0.453832 -0.424873 -0.319378 -0.280698 -0.369013 -0.295506 -0.359336 -0.225212 -0.247032 -0.123467 -0.221372 -0.232409 -0.231640 -0.607117 -0.623509 0.252148 0.248551 0.218598 0.263198 0.203395 0.213666 0.341320 0.321310 0.292171 0.287057 0.239852 0.267293 0.241763 0.225343 0.191029 0.223540 0.230383 0.226077 0.194697 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 23 Cl S O O N N C C C C C C C C C C C C C C C C C -0.035898 0.646977 -0.414702 -0.590444 -0.217968 -0.103543 0.167091 0.474521 0.453832 0.056923 -0.319378 -0.280698 0.048048 0.045814 -0.038026 0.066960 0.040026 -0.123467 0.018480 0.034884 0.010123 0.032795 0.027647 0.00000 1.24006886e+00 1.00890634e-01 -7.32470481e-02 1.96174825e+02 2.30597039e+01 2.71455300e+02 -4.70556346e+00 3.70341221e+00 2.33750640e+02 -10.6153 -5.7745 -0.0013 -0.0007 0.0019 4.5209 11.9121 27.1555 36.5712 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 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|A|A|A|A|A|A 11.4935 26.7201 36.5551 47.5269 66.8007 86.4028 105.3712 121.7162 135.9120 160.9401 162.6830 197.0224 202.9766 221.2187 237.3913 256.7601 259.1543 283.5829 287.8111 295.7786 322.4444 331.4811 352.1388 357.2433 362.0216 385.8579 414.6908 420.9147 449.5485 458.9968 482.9631 506.1861 527.6225 560.1895 564.0930 612.4504 630.5924 661.6567 666.9178 703.7726 726.4362 744.5061 753.6351 775.9278 798.5448 809.5937 829.5034 847.5334 870.5064 890.7967 903.2590 917.4327 942.5760 958.0266 963.7336 970.9650 986.1112 1001.1149 1005.2968 1018.6850 1032.8751 1033.8807 1060.3001 1068.7431 1077.2445 1089.9039 1095.6715 1102.6986 1130.8206 1138.2097 1141.5249 1164.2183 1167.0007 1209.9139 1214.3950 1240.6810 1253.4057 1267.9592 1284.9377 1309.8832 1356.1547 1363.2500 1367.9860 1389.4820 1395.7807 1417.8209 1420.1270 1426.8804 1429.9893 1440.2443 1444.1509 1459.9104 1463.0079 1474.1641 1474.8212 1485.7307 1490.2794 1576.3982 1580.8666 1589.6620 1597.6683 2845.8093 2853.9396 2869.6141 3005.0607 3016.5506 3020.1926 3021.4525 3027.3195 3072.4100 3078.8758 3082.8935 3102.0387 3135.8368 3140.5310 3146.1405 3153.8375 3158.5928 3170.7666 3177.1176 3.9171 4.2338 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