Gaussian 09 GINC-KIMIK2026 CBGUSER 000210762 EM64L-G09RevD.01 20-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 238.24289999999985 1 1 AuxInfo=1/0/N:8,15,14,12,13,10,11,16,6,7,4,5,18,17,9,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:8.3,13.3,14.3,15.3,17.4/rA:44SN4CCCCCCC3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s9;s1s9;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12225.inp" -scrdir="/scratch/" chk=000210762.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 000210762 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 32 14 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 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R45 R46 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 17 18 3 4 5 8 6 7 9 10 19 20 11 21 22 12 23 24 13 25 26 27 28 29 16 17 14 30 31 14 32 33 15 34 35 15 36 37 38 39 40 41 18 42 43 44 1.7192 1.7264 1.6083 1.5359 1.5362 1.5154 1.5477 1.5481 1.51 1.5306 1.1162 1.1158 1.53 1.1191 1.1154 1.5371 1.1115 1.1089 1.5378 1.1077 1.1098 1.104 1.1065 1.1064 1.4475 1.3748 1.5293 1.1092 1.1132 1.5295 1.1131 1.1094 1.5313 1.1088 1.1098 1.5313 1.1093 1.1088 1.109 1.1109 1.1097 1.1073 1.3639 1.0829 1.0793 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 17 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 10 10 19 2 2 2 11 11 21 3 3 3 12 12 23 3 3 3 13 13 25 2 2 2 27 27 28 3 3 16 4 4 4 14 14 30 5 5 5 14 14 32 6 6 6 15 15 34 7 7 7 15 15 36 10 10 10 11 11 38 12 12 12 13 13 40 9 9 18 1 1 9 1 1 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 4 5 8 5 8 8 6 7 9 7 9 9 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 16 17 17 14 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 15 36 37 36 37 37 11 38 39 38 39 39 13 40 41 40 41 41 18 42 42 9 43 43 16 44 44 93.3372 110.088 110.0244 110.0306 109.2303 108.5933 108.8417 108.16 108.1048 107.2286 109.0394 112.0978 112.0467 113.1805 108.8692 108.3538 109.7324 109.6907 106.8052 113.2523 108.1972 108.9128 109.5683 110.1724 106.4968 110.8286 110.674 111.4806 108.5131 109.2032 105.9828 110.8985 111.5022 110.8118 109.1287 108.2605 106.0701 111.6387 111.4362 111.3716 107.4189 107.7478 106.9937 123.0384 124.9216 112.0105 111.8991 111.0738 108.6254 110.3776 109.9294 104.6716 111.6128 108.7394 111.1199 109.993 110.3615 104.7808 111.4226 109.3986 110.1561 110.1113 109.8604 105.7353 111.4549 110.2136 109.3592 109.8333 110.0788 105.7429 110.6679 110.5145 110.003 110.5097 110.0052 104.9994 110.7746 109.8243 110.4788 109.8236 110.4769 105.3251 113.4815 122.6114 123.8897 110.8912 120.9493 128.1385 110.2782 121.819 127.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 18 18 17 17 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 5 5 5 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 6 6 7 7 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 17 17 3 3 16 16 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 42 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 9 43 16 44 6 7 9 6 7 9 6 7 9 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28 29 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 16 17 16 17 16 17 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 18 42 18 42 1 43 1 43 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 13 40 41 13 40 41 13 40 41 12 40 41 12 40 41 12 40 41 1 44 1 44 -0.0648 -178.5279 0.2693 179.6306 61.624 179.5573 -59.4552 -58.8103 59.123 -179.8895 -178.7267 -60.7934 60.1941 -174.0801 63.6109 -52.1936 -53.1683 -175.4773 68.7182 65.4012 -56.9078 -172.7124 174.4677 52.8009 -62.5779 53.5171 -68.1497 176.4716 -64.8973 173.4359 58.0572 55.4919 175.6073 -64.9985 176.0463 -63.8384 55.5558 -65.1393 54.9761 174.3702 175.059 54.6172 -63.0777 57.7255 -62.7163 179.5888 -66.9327 172.6255 54.9306 -174.9629 63.2051 -54.7013 -57.5945 -179.4264 62.6671 67.0937 -54.7383 -172.6447 90.9134 -91.2237 -27.6471 150.2158 -150.6227 27.2402 54.9348 -68.9196 176.4788 176.7613 52.9069 -61.6947 -66.1998 169.9458 55.3442 -55.4215 -176.9386 68.2368 65.4734 -56.0437 -170.8683 -177.6769 60.806 -54.0186 -57.3623 -179.351 64.8303 64.3558 -57.6329 -173.4517 179.4503 57.4616 -58.3571 57.0784 -65.1417 179.0206 -179.7113 58.0686 -57.7691 -64.6891 173.0908 57.2531 178.4716 -0.0626 0.3615 -178.1726 -178.2148 0.1093 -0.1471 178.177 -54.1945 68.5552 -175.9592 70.0497 -167.2006 -51.715 -174.9845 -52.2347 63.2508 54.3369 -68.4156 176.1004 175.1251 52.3726 -63.1115 -69.7491 167.4984 52.0143 55.4155 176.9032 -67.3413 176.9911 -61.5212 54.2344 -66.9476 54.5402 170.2957 -55.2624 -176.7505 67.4954 67.1766 -54.3115 -170.0656 -176.7875 61.7243 -54.0297 -0.3999 -179.7121 178.1127 -1.1995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 13530 NPrTT= 66158 LenC2= 12668 LenP2D= 41218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.50D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00290 0.00485 0.00493 0.00519 0.00563 0.00622 0.00687 0.01029 0.01500 0.01812 0.01835 0.01880 0.01993 0.02066 0.02164 0.02259 0.02284 0.02655 0.03714 0.03818 0.03867 0.04034 0.04100 0.04238 0.04452 0.04703 0.04713 0.04758 0.04804 0.04814 0.04874 0.05089 0.05375 0.05449 0.05474 0.05642 0.05688 0.05725 0.06040 0.06272 0.06468 0.06694 0.07247 0.07662 0.07832 0.07993 0.08021 0.08059 0.08124 0.08151 0.08176 0.08262 0.08312 0.08396 0.08575 0.08845 0.09383 0.11002 0.11948 0.12002 0.12094 0.12336 0.13453 0.13831 0.14676 0.15465 0.15773 0.15982 0.16038 0.16056 0.16228 0.16576 0.17962 0.19249 0.20905 0.21807 0.22727 0.23652 0.25117 0.25976 0.26942 0.27279 0.27498 0.27984 0.28083 0.28355 0.28557 0.28854 0.29125 0.29295 0.29392 0.29737 0.30427 0.31142 0.31903 0.32000 0.32046 0.32156 0.32210 0.32273 0.32379 0.32494 0.32611 0.32625 0.32645 0.32674 0.32683 0.32701 0.32725 0.32728 0.32730 0.32785 0.32869 0.32952 0.33031 0.33237 0.33470 0.33898 0.34180 0.35666 0.35880 0.36273 0.39229 0.47537 0.52736 RFO step: Lambda=-3.06099078D-07. 1 2 3 0.00102112 0.00000128 0.00000000 0.00000135 0.00000058 0.00000058 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 R45 R46 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 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1.89949 1.87906 1.87040 1.89388 1.95266 1.96592 1.98671 1.86702 1.85261 1.94365 1.91343 1.89624 1.97519 1.86469 1.87688 1.90005 1.94256 1.90182 1.93903 1.91910 1.95844 1.86073 1.90681 1.87612 1.94820 1.95133 1.91368 1.89798 1.87537 1.87426 1.91420 1.91488 1.89981 1.89898 1.92791 1.90805 2.17199 2.16808 1.94239 1.96016 1.93749 1.85998 1.92917 1.92741 1.84500 1.93903 1.86505 1.94216 1.92765 1.93512 1.85166 1.93601 1.88871 1.92164 1.92859 1.92151 1.86587 1.95147 1.91428 1.88829 1.91372 1.92812 1.86585 1.92777 1.91395 1.92203 1.91019 1.92612 1.86266 1.93277 1.92087 1.91348 1.91806 1.91584 1.86152 1.99064 2.16899 2.12338 1.97256 2.05482 2.25464 1.94963 2.08043 2.25306 -0.00076 -3.09512 0.00374 3.13439 1.17238 -3.06128 -0.94228 -0.91992 1.12960 -3.03458 -3.02484 -0.97531 1.14369 -3.05554 1.07310 -0.94928 -0.92969 -3.08424 1.17657 1.14557 -1.00898 -3.03135 3.07699 0.98606 -1.05347 0.96878 -1.12214 3.12151 -1.10572 3.08654 1.04701 1.24127 -2.95701 -0.86980 -2.94995 -0.86505 1.22217 -0.88627 1.19864 -2.99734 3.06107 1.00539 -1.08174 1.02098 -1.03470 -3.12183 -1.15862 3.06889 0.98176 -3.04734 1.10536 -0.97129 -0.99419 -3.12467 1.08186 1.17756 -0.95292 -3.02957 1.57298 -1.61311 -0.50777 2.58933 -2.64684 0.45026 0.93668 -1.23299 3.04938 3.04898 0.87931 -1.12151 -1.13515 2.97837 0.97755 -1.01053 -3.11438 1.15479 1.06003 -1.04383 -3.05784 -3.12661 1.05272 -0.96130 -1.02446 3.14045 1.10686 1.06633 -1.05195 -3.08554 3.08880 0.97052 -1.06307 0.97417 -1.15260 3.10128 3.13508 1.00831 -1.02100 -1.12452 3.03190 1.00260 3.10736 -0.01420 0.00525 -3.11631 -3.10446 -0.01681 -0.00225 3.08541 -0.91936 1.18727 -3.05124 1.25490 -2.92165 -0.87697 -2.99286 -0.88622 1.15845 0.95186 -1.15701 3.08134 3.01832 0.90944 -1.13539 -1.21745 2.95685 0.91202 0.96742 3.09170 -1.14916 3.06209 -1.09682 0.94551 -1.16397 0.96030 3.00263 -0.94454 -3.07046 1.17065 1.18255 -0.94337 -2.98544 -3.04859 1.10867 -0.93340 -0.00581 -3.13510 3.11634 -0.01295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000021 0.007058 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.288585e-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 R45 R46 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 17 18 3 4 5 8 6 7 9 10 19 20 11 21 22 12 23 24 13 25 26 27 28 29 16 17 14 30 31 14 32 33 15 34 35 15 36 37 38 39 40 41 18 42 43 44 1.7812 1.7919 1.7062 1.5467 1.5443 1.52 1.554 1.5544 1.5275 1.5416 1.1006 1.1023 1.5406 1.1008 1.1009 1.5554 1.1046 1.1039 1.556 1.1035 1.1061 1.0989 1.0972 1.0989 1.4554 1.3956 1.5446 1.1059 1.1059 1.5434 1.1056 1.1055 1.5432 1.1054 1.106 1.5431 1.1056 1.1055 1.1084 1.1036 1.1049 1.109 1.3808 1.0924 1.0888 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 17 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 10 10 19 2 2 2 11 11 21 3 3 3 12 12 23 3 3 3 13 13 25 2 2 2 27 27 28 3 3 16 4 4 4 14 14 30 5 5 5 14 14 32 6 6 6 15 15 34 7 7 7 15 15 36 10 10 10 11 11 38 12 12 12 13 13 40 9 9 18 1 1 9 1 1 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 4 5 8 5 8 8 6 7 9 7 9 9 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 16 17 17 14 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 15 36 37 36 37 37 11 38 39 38 39 39 13 40 41 40 41 41 18 42 42 9 43 43 16 44 44 89.93 109.7545 111.4227 108.8629 108.2241 109.2241 109.3239 108.8166 107.6735 107.1657 108.5233 111.883 112.6283 113.8326 106.9744 106.1464 111.3557 109.6425 108.6384 113.1759 106.8369 107.5517 108.8553 111.3085 108.9476 111.0885 109.9632 112.2097 106.616 109.2545 107.4915 111.6204 111.7932 109.6608 108.7463 107.4502 107.3863 109.6832 109.7155 108.8429 108.8061 110.4752 109.3061 124.4502 124.2237 111.2843 112.3176 111.0061 106.5596 110.5359 110.4356 105.7076 111.0893 106.8717 111.2756 110.4531 110.8743 106.0851 110.9282 108.2154 110.0977 110.5014 110.0984 106.9014 111.8052 109.6848 108.1929 109.6476 110.4766 106.9017 110.4549 109.6624 110.1262 109.4431 110.3668 106.7114 110.7451 110.057 109.6338 109.9012 109.7693 106.6478 114.0509 124.2665 121.6725 113.0246 117.7318 129.1764 111.7092 119.1916 129.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 18 18 17 17 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 5 5 5 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 6 6 7 7 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 17 17 3 3 16 16 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 17 17 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 9 43 16 44 6 7 9 6 7 9 6 7 9 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28 29 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 16 17 16 17 16 17 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 18 42 18 42 1 43 1 43 11 38 39 11 38 39 11 38 39 10 38 39 10 38 39 10 38 39 13 40 41 13 40 41 13 40 41 12 40 41 12 40 41 12 40 41 1 44 1 -0.0446 -177.3397 0.2189 179.5966 67.1715 -175.388 -53.9846 -52.6867 64.7539 -173.8428 -173.3298 -55.8892 65.5141 -175.0617 61.4976 -54.367 -53.2709 -176.7115 67.4239 65.6609 -57.7797 -173.6443 176.2872 56.4956 -60.346 55.528 -64.2635 178.8948 -63.3406 176.8679 60.0262 71.3283 -169.2073 -49.644 -168.8434 -49.379 70.1843 -50.5976 68.8668 -171.5699 175.398 57.613 -61.972 58.4986 -59.2864 -178.8715 -66.3809 175.8341 56.2491 -174.6017 63.3402 -55.6452 -56.9711 -179.0291 61.9854 67.4673 -54.5908 -173.5762 90.0561 -92.5021 -29.1439 148.298 -151.7143 25.7276 53.6572 -70.6628 174.7091 174.682 50.362 -64.2661 -65.0585 170.6215 55.9934 -57.9111 -178.464 66.1447 60.7181 -59.8348 -175.2261 -179.1827 60.2644 -55.1269 -58.6899 179.9377 63.4299 61.1085 -60.2639 -176.7718 176.9884 55.616 -60.8919 55.8114 -66.0422 177.6881 179.6073 57.7537 -58.516 -64.451 173.6954 57.4257 178.0371 -0.826 0.307 -178.5561 -177.8676 -0.9565 -0.1313 176.7798 -52.6565 68.0435 -174.8171 71.9235 -167.3766 -50.2372 -171.4551 -50.7551 66.3843 54.5233 -66.3075 176.5424 172.9362 52.1054 -65.0446 -69.7604 169.4089 52.2588 55.4286 177.1499 -65.8456 175.448 -62.8307 54.1737 -66.6907 55.0306 172.035 -54.1159 -175.9287 67.0784 67.7591 -54.0537 -171.0466 -174.6702 63.517 -53.4759 -0.3399 -179.6399 178.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 238.24289999999985 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0.86271 0.17404 0.17609 0.11183 1.17424 0.81410 0.71752 0.68226 0.90976 0.88444 0.88266 0.16005 0.15468 0.14238 1.17422 0.81419 0.72882 0.74086 0.98361 0.92571 0.77885 0.21629 0.19160 0.08455 1.17427 0.81392 0.73923 0.40789 0.86673 0.86025 0.90630 -0.05263 0.04138 -0.28230 1.17423 0.81423 0.71780 0.65613 0.84116 0.90069 0.93845 0.03988 0.13371 0.25274 1.17423 0.81422 0.71829 0.65297 0.85797 0.91100 0.91061 0.09822 0.17386 0.15764 1.17425 0.81420 0.71956 0.65297 0.86887 0.89222 0.91031 0.12227 0.11565 0.13988 1.17425 0.81420 0.71976 0.65187 0.86919 0.90338 0.89854 0.12791 0.14335 0.10773 1.17425 0.81429 0.72128 0.62188 0.90550 0.87409 0.89533 0.15894 0.09753 0.13453 1.17426 0.81427 0.72153 0.62794 0.93091 0.88813 0.85264 0.21708 0.12968 0.05219 1.17431 0.81403 0.75031 0.47780 0.86349 0.85623 0.92929 0.08287 0.06812 0.17693 1.17425 0.81400 0.73278 0.85946 0.84494 0.84749 0.97696 0.17374 0.19866 0.26969 1.17431 0.81410 0.75112 0.72333 0.88085 0.90698 0.86666 0.19438 0.23036 0.08912 0.50528 0.20448 0.50945 0.24010 0.50757 0.24367 0.50859 0.23673 0.51448 0.26664 0.51648 0.27735 0.51671 0.27825 0.51464 0.25688 0.50856 0.22817 0.50696 0.22425 0.50423 0.19908 0.51281 0.24991 0.50544 0.24140 0.50550 0.24030 0.51263 0.25594 0.51132 0.26348 0.51152 0.25012 0.51186 0.25052 0.51133 0.26362 0.51101 0.27294 0.50959 0.23717 0.51091 0.25242 0.51330 0.27969 0.51776 0.21445 0.51159 0.18751 0.50584 0.19419 -4.0757 -0.1991 0.6009 4.1246 -89.8657 -101.2646 -102.1273 0.5487 -2.4239 2.5019 7.8868 -3.5121 -4.3748 0.5487 -2.4239 2.5019 -100.4797 31.5619 -8.4978 -6.1290 -6.9798 -9.1571 -12.0836 2.5739 -15.0032 6.8372 -3340.4643 -1955.0120 -799.8225 23.8679 -44.8135 34.5554 59.2205 -17.9207 31.9206 -830.5799 -705.6429 -448.4181 46.7389 -39.1574 8.2623 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 0 0 238.24289999999985 AuxInfo=1/0/N:8,15,14,12,13,10,11,16,6,7,4,5,18,17,9,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:8.3,13.3,14.3,15.3,17.4/rA:44SN4CCCCCCC3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s9;s1s9;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.944152 0.000000 4.139073 1.706207 0.000000 5.027478 1.546712 2.662214 0.000000 6.439098 1.544268 2.687123 2.504203 0.000000 5.112785 2.652654 1.554028 3.174171 3.057421 0.000000 4.715556 2.633928 1.554386 3.988115 3.156464 2.523077 0.000000 4.796002 1.520019 2.626511 2.500199 2.499743 3.964801 2.999917 0.000000 2.658037 2.604414 1.527545 2.988657 3.971538 2.553023 2.564490 3.077869 0.000000 6.267035 2.587654 4.076961 1.541642 2.949969 4.548613 5.219558 3.083804 4.465847 0.000000 7.440943 2.575072 4.088063 2.957773 1.540639 4.481050 4.592433 3.046613 5.173198 2.536487 0.000000 5.225919 4.060042 2.563952 4.624306 4.490780 1.555439 2.973584 5.179943 3.108961 6.061612 5.971157 0.000000 4.873104 4.051802 2.572830 5.229674 4.549656 2.968466 1.555976 4.488530 3.144951 6.589693 6.047399 2.539595 0.000000 7.506215 3.037621 4.585417 2.563350 2.542966 4.817399 5.494452 3.670637 5.389604 1.544559 1.543361 6.370408 6.897305 0.000000 5.683924 4.547296 3.018989 5.507366 4.813145 2.552553 2.566326 5.393342 3.734237 6.894505 6.350586 1.543169 1.543118 7.071318 0.000000 2.635862 3.499887 2.639442 3.237500 4.836550 3.013606 3.902189 4.169401 1.455356 4.680302 5.912712 3.419920 4.255766 5.771393 4.465175 0.000000 1.781229 3.476141 2.584415 3.997707 4.883256 3.821595 2.979641 3.339778 1.395623 5.317097 5.997785 4.131022 3.395636 6.326509 4.388647 2.353807 0.000000 1.791861 4.631233 3.828649 4.304611 6.069411 4.348838 4.884182 4.983391 2.379633 5.609980 7.064660 4.527055 5.080073 6.863602 5.440090 1.380799 2.525023 0.000000 4.139921 2.144225 2.837266 1.100633 3.445267 3.555618 4.206883 2.677105 2.563537 2.196325 3.946674 4.805414 5.325776 3.522051 5.727682 2.592074 3.396416 3.424830 0.000000 5.399312 2.134396 2.761008 1.102300 2.745533 2.689294 4.202739 3.426637 3.196347 2.175823 3.357955 4.119122 5.247199 2.848142 5.209672 3.160496 4.436971 4.370928 1.789396 0.000000 6.766055 2.140405 2.822597 2.726124 1.100815 2.589284 3.466846 3.432802 4.164038 3.292281 2.163691 4.013589 4.619479 2.775317 4.519249 4.813643 5.283967 6.145061 3.723886 2.504992 0.000000 6.687730 2.149909 2.867413 3.451537 1.100896 3.351280 2.747539 2.704744 4.263915 3.961255 2.195044 4.556321 4.113619 3.508441 4.513357 5.348387 4.995646 6.544548 4.264950 3.728921 1.791862 0.000000 6.123645 2.836853 2.192573 3.522798 2.638697 1.104630 2.750933 4.191962 3.503623 4.659920 4.046107 2.149941 3.303006 4.563546 2.755419 4.079236 4.702341 5.428727 4.169242 3.018813 1.950964 2.815666 0.000000 5.218939 2.908617 2.220444 2.850013 3.393361 1.103862 3.507885 4.324483 2.810473 4.181545 4.595619 2.184103 3.993846 4.568768 3.502532 2.757283 4.196287 4.114616 3.197824 2.067946 2.793821 3.975996 1.780930 0.000000 4.488713 2.891125 2.215297 4.280374 3.572390 3.504449 1.103531 2.660110 2.806318 5.388130 4.810660 3.981455 2.177727 5.767991 3.508319 4.256183 2.732469 5.025865 4.359421 4.740776 4.150445 3.096554 3.778621 4.389672 0.000000 5.792129 2.791488 2.190111 4.247426 2.724664 2.769839 1.106127 3.256253 3.509049 5.286289 4.135302 3.356520 2.162595 5.242700 2.813893 4.773852 4.041883 5.865847 4.715160 4.406859 3.006413 2.029848 2.536178 3.784786 1.780670 0.000000 5.315759 2.154796 2.927448 3.453365 2.654338 4.265931 2.706368 1.098869 3.608398 3.999799 3.283197 5.339810 4.194409 4.279140 5.240235 4.890332 3.705313 5.708730 3.724970 4.261214 3.655672 2.394599 4.332755 4.850812 2.168860 2.769222 0.000000 5.520103 2.153980 3.593397 2.644415 2.805496 4.790318 4.058323 1.097225 3.990006 2.633292 2.754422 6.120134 5.569855 3.199128 6.417641 4.891095 4.251010 5.646323 2.886976 3.681655 3.790173 3.168937 4.930115 4.994464 3.713944 4.181360 1.785714 0.000000 3.815081 2.144095 2.720679 2.805238 3.449154 4.193784 3.167642 1.098946 2.594315 3.584540 4.079525 5.227787 4.459437 4.489921 5.482188 3.648529 2.513339 4.215569 2.529249 3.734708 4.254051 3.662609 4.671180 4.506153 2.674216 3.745159 1.805556 1.791337 0.000000 6.218586 2.944411 4.504546 2.195929 3.455514 5.268860 5.491432 2.861893 4.738758 1.105938 2.888672 6.744613 6.930125 2.192534 7.450598 5.075936 5.325462 5.826619 2.497360 3.096522 4.059133 4.306023 5.433500 5.024010 5.436035 5.613739 3.780757 2.106245 3.273423 0.000000 6.586228 3.503081 4.794640 2.138117 3.917415 5.082041 6.085436 4.074131 4.987137 1.105910 3.497140 6.539116 7.359765 2.191236 7.546123 4.883115 5.884312 5.711811 2.515512 2.435507 4.053845 4.974719 5.274012 4.493882 6.310198 6.219449 5.048490 3.633507 4.407905 1.763058 0.000000 8.429898 3.497878 4.826535 3.943137 2.141191 4.999895 5.162413 4.027399 6.057694 3.498765 1.105622 6.417513 6.531298 2.190186 6.700686 6.809985 6.923567 8.022873 4.980172 4.153199 2.452204 2.491911 4.345015 5.160935 5.462961 4.501429 4.069679 3.779098 5.093305 3.905543 4.341895 0.000000 7.477061 2.897213 4.480745 3.419021 2.198126 5.176308 4.796886 2.777946 5.440332 2.874509 1.105515 6.625621 6.325615 2.195457 6.865026 6.307318 6.034057 7.337353 4.228835 4.080057 3.092582 2.527676 4.835959 5.384138 4.762224 4.387267 2.880754 2.236202 3.823062 2.791887 3.900982 1.766879 0.000000 6.157927 4.821706 3.507388 5.220291 5.043350 2.171659 3.968456 6.077324 4.087858 6.573560 6.452896 1.105362 3.502590 6.755485 2.190437 4.154481 5.181238 5.257743 5.491076 4.521882 4.356162 5.168969 2.456568 2.466316 5.019569 4.165821 6.263609 6.950321 6.202463 7.372760 6.949994 6.778150 7.228530 0.000000 4.468344 4.422788 2.838488 4.807423 5.159113 2.196530 3.400499 5.414147 2.793833 6.320645 6.603496 1.105951 2.841646 6.868479 2.185735 2.811837 3.687016 3.707701 4.737300 4.354440 4.784143 5.305663 3.076189 2.529684 4.237051 4.053570 5.683948 6.369361 5.238113 6.938820 6.704917 7.177071 7.192737 1.776447 0.000000 4.037633 4.433299 2.864551 5.445681 5.228805 3.419005 2.191418 4.732635 2.855889 6.878417 6.692945 2.843949 1.105587 7.406788 2.179634 3.853113 2.796895 4.418416 5.315519 5.511104 5.346471 4.919468 4.026388 4.286900 2.495412 3.080384 4.568035 5.828023 4.440149 7.150622 7.573810 7.299489 6.916802 3.858412 2.700817 0.000000 5.645497 4.801855 3.513354 6.114703 5.122032 3.952945 2.171915 5.040663 4.134309 7.385012 6.562038 3.502004 1.105473 7.580172 2.190160 5.315947 4.169182 6.065068 6.255150 6.202282 5.274919 4.475964 4.091435 5.019033 2.477326 2.451254 4.522026 6.098390 5.066887 7.654089 8.229396 6.949447 6.741218 4.348802 3.861731 1.776247 0.000000 7.890378 3.469351 4.765132 2.876611 2.834735 4.632183 5.766363 4.432871 5.637176 2.183185 2.179303 6.139718 7.035217 1.108397 6.964918 5.858235 6.741139 7.034666 3.888937 2.720121 2.615910 3.836003 4.287677 4.242772 6.226980 5.470145 5.027579 4.145185 5.215566 3.096276 2.470134 2.473732 3.098480 6.348974 6.693629 7.588179 7.769452 0.000000 8.359570 4.029203 5.638997 3.514236 3.502135 5.920729 6.486786 4.408407 6.385293 2.185551 2.187565 7.473533 7.929691 1.103594 8.149806 6.745232 7.238309 7.761799 4.354786 3.862268 3.796242 4.354306 5.640079 5.653452 6.670171 6.198289 4.975378 3.715404 5.220378 2.473865 2.573982 2.567643 2.493555 7.845788 7.965340 8.438641 8.568188 1.774807 0.000000 6.058423 5.603513 4.008543 6.504840 5.917822 3.512659 3.520847 6.395604 4.474705 7.931126 7.455070 2.184401 2.182361 8.152849 1.104877 5.057502 4.974547 5.861545 6.638025 6.169597 5.597676 5.599127 3.771619 4.343505 4.338713 3.825214 6.226161 7.443320 6.386619 8.485125 8.538091 7.790890 7.963118 2.549570 2.494008 2.478289 2.551396 8.014747 9.237028 0.000000 6.649419 4.724648 3.460579 5.773677 4.625928 2.840367 2.869288 5.630744 4.493514 7.026220 6.114015 2.182063 2.183764 6.958162 1.109024 5.286227 5.226214 6.373867 6.183297 5.439447 4.247781 4.202586 2.587979 3.816279 3.852715 2.668732 5.365208 6.589290 5.920295 7.628244 7.729637 6.286064 6.676982 2.490086 3.096693 3.092599 2.487567 6.792427 8.004662 1.775605 0.000000 3.685051 3.685529 2.956179 3.150632 4.816090 2.801678 4.372043 4.658712 2.258652 4.539072 5.843197 3.282523 4.723542 5.530547 4.598905 1.092353 3.390310 2.164202 2.712416 2.721200 4.569940 5.458253 3.810707 2.178508 4.918691 5.081068 5.425117 5.289806 4.340057 5.139934 4.585819 6.664504 6.404326 3.761736 2.783711 4.486977 5.823264 5.421982 6.516199 5.203302 5.312370 0.000000 2.482615 3.757689 2.972315 4.579738 5.026452 4.351866 2.819046 3.287001 2.247947 5.785591 6.120640 4.627223 3.248336 6.669633 4.532378 3.414431 1.088846 3.579707 4.106278 5.133224 5.571655 4.924314 5.077625 4.917358 2.212433 3.837093 3.352199 4.229377 2.497323 5.671285 6.487478 7.001346 6.008331 5.724519 4.325836 2.697071 3.766216 7.184554 7.538479 5.103690 5.288376 4.414488 0.000000 2.509394 5.567552 4.829466 5.033891 6.979054 5.170474 5.939346 5.962573 3.435239 6.236950 7.905632 5.265855 6.060501 7.546328 6.287536 2.232926 3.583851 1.088214 4.119242 5.001893 6.981849 7.526782 6.253767 4.777656 6.112481 6.903617 6.743445 6.540855 5.193489 6.475420 6.162908 8.864450 8.215503 5.855582 4.369457 5.366045 7.054154 7.650677 8.402526 6.618925 7.236047 2.641998 4.611741 0.000000 0.5072170 0.3063014 0.2371055 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= 232 232 233 233 233 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 66158 LenC2= 12621 LenP2D= 40934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1076.39764129791 -1076.46601650602 -0.068375208110 -1076.80610732339 -0.340090817369 -1076.81370031147 -0.007592988088 -1076.83165956668 -0.017959255212 -1076.83232180942 -0.000662242734 -1076.83243330866 -0.000111499239 -1076.83243883917 -0.000005530509 -1076.83256528651 -0.000126447343 -1076.83256550793 -0.000000221422 -1076.83256603316 -0.000000525234 -1076.83256688385 -0.000000850689 -1076.83256690531 -0.000000021454 -1076.83256690602 -0.000000000708 -1076.83256690627 -0.000000000256 -1076.83256690627 0.000000000006 -1076.83256690627 -0.000000000006 -1076.83256691 17 1.072662653865e+03 -5.729296460062e+03 1.965012045371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60351350e+00 -7.83171915e-02 2.36404859e-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 41 42 43 44 16 7 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 1 1 1 1 1 1 1 0.038395506 -0.030841825 0.029035565 -0.007403091 -0.003210701 0.005231201 -0.000909436 0.005822847 0.001252649 0.003565120 -0.013405124 -0.014208667 -0.008478248 0.018445287 -0.000099909 -0.003483412 0.000235283 -0.008121429 -0.001234185 0.002507018 0.007425412 -0.002458820 -0.012313730 0.015450575 -0.006954957 0.007052291 -0.016597355 -0.003891782 -0.009574936 -0.001578427 -0.008863126 0.003321165 0.005567395 0.005789296 0.002203143 -0.009347670 0.008277809 0.004287388 0.006760621 -0.014220978 -0.003036642 -0.004182117 0.007543181 0.008330829 -0.002047979 -0.012999831 0.013185048 -0.002049626 -0.008302165 0.010051190 0.005654743 -0.000619256 -0.004666550 -0.018261719 -0.003754597 0.009498738 0.003035071 -0.002807709 -0.001461782 0.010107174 -0.001695865 -0.009705114 0.009151326 -0.000475958 -0.008973436 -0.005412922 0.007215773 -0.000657708 0.000297697 0.001907368 0.003628642 0.001973068 0.001243912 0.001362229 -0.002194164 0.004337865 -0.000912813 -0.002336557 -0.002469078 0.000935254 -0.005534534 0.003453388 0.004202396 -0.004866951 -0.001601962 0.005190516 -0.004940497 0.000617377 0.001552527 -0.000802382 0.003608047 0.003701684 0.002285539 0.005476730 -0.001280257 -0.000423245 0.000463425 0.000647283 -0.001667373 -0.001377345 -0.001243601 0.001502954 -0.001737813 0.000911758 0.001138231 -0.002111584 0.000738155 -0.000871727 -0.001699916 -0.001415312 -0.000744603 0.002485334 0.000834010 0.000352191 0.003626271 0.001208514 0.000364086 -0.001691889 -0.001850240 0.000495278 -0.002373434 -0.000575163 0.000451066 -0.000278471 -0.001300010 -0.006169912 0.002459888 -0.000008126 0.005716274 0.003428620 -0.003420127 -0.000788351 0.038395506 0.007718923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.84664203594 -1076.84665507617 -0.000013040236 -1076.84665458543 0.000000490742 -1076.84665523063 -0.000000645203 -1076.84665525340 -0.000000022766 -1076.84665525599 -0.000000002594 -1076.84665525627 -0.000000000276 -1076.84665525627 -0.000000000003 -1076.84665525633 -0.000000000054 -1076.84665526 9 1.072094501427e+03 -5.677896986522e+03 1.939810530551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 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 -88.240186 -14.245900 -10.108907 -10.081198 -10.077884 -10.070001 -10.054235 -10.049508 -10.047319 -10.033675 -10.033036 -10.032491 -10.031828 -10.031684 -10.022498 -10.008043 -10.007595 -9.998753 -7.841538 -5.863219 -5.858236 -5.853711 -1.040123 -0.935084 -0.892347 -0.863546 -0.838916 -0.817023 -0.808558 -0.792482 -0.784689 -0.769809 -0.721960 -0.714471 -0.678021 -0.675558 -0.643808 -0.635686 -0.628876 -0.612574 -0.604478 -0.585321 -0.573602 -0.570593 -0.555467 -0.528155 -0.524046 -0.518299 -0.515925 -0.507097 -0.505261 -0.496626 -0.491966 -0.488476 -0.483927 -0.473569 -0.467256 -0.460627 -0.456442 -0.452958 -0.451341 -0.445982 -0.426911 -0.424197 -0.418459 -0.416233 -0.413854 -0.393607 -0.391450 -0.385247 -0.348897 -0.336849 -0.182055 -0.141153 -0.113187 -0.085156 -0.079886 -0.068443 -0.066291 -0.057631 -0.054217 -0.048202 -0.034410 -0.030541 -0.028010 -0.025231 -0.013118 -0.006217 -0.005369 -0.002621 0.003742 0.011243 0.016336 0.020617 0.027123 0.029333 0.039378 0.042754 0.045142 0.047716 0.056945 0.061202 0.063252 0.068714 0.071458 0.075688 0.081207 0.085899 0.090931 0.095796 0.098252 0.100753 0.106305 0.110574 0.119155 0.122173 0.132661 0.145626 0.149817 0.162949 0.167910 0.169889 0.176608 0.182156 0.188394 0.189036 0.197926 0.199232 0.206096 0.208623 0.218115 0.224253 0.231526 0.249708 0.253179 0.255369 0.263228 0.272622 0.276144 0.292454 0.300271 0.303962 0.307617 0.317040 0.320007 0.324951 0.337228 0.349026 0.362213 0.368338 0.371324 0.373555 0.382419 0.386695 0.402403 0.407433 0.417701 0.440065 0.464963 0.468718 0.476133 0.488771 0.502776 0.514462 0.534991 0.548112 0.583224 0.597412 0.627474 0.647845 0.658574 0.690171 0.713352 0.731244 0.740897 0.751840 0.773957 0.785187 0.797584 0.814722 0.831069 0.846816 0.858823 0.877861 0.885321 0.894418 0.902035 0.915544 0.922699 0.945958 0.971999 0.981673 0.989324 1.001952 1.004791 1.009716 1.034823 1.045595 1.060560 1.065359 1.076636 1.094118 1.097734 1.106528 1.120185 1.150592 1.159880 1.171320 1.185530 1.220645 1.255417 1.272087 1.289097 1.304687 1.315975 1.338334 1.387241 1.503892 4.972165 4.996790 5.103162 7.270194 22.253062 22.350831 22.395877 22.413300 22.436131 22.447006 22.494267 22.503371 22.523465 22.530320 22.539129 22.548063 22.564207 22.575972 22.579266 22.601348 31.363117 191.521160 121.095976 22.050397 15.960565 15.956786 15.956725 15.954876 15.953472 15.954804 15.954535 15.957040 15.957125 15.954221 15.956135 15.956282 15.957989 15.957514 15.957520 15.957956 18.392230 17.454616 17.460866 17.469827 1.717718 1.641893 1.421908 1.404766 1.432344 1.620207 1.372141 1.569321 1.694328 1.639301 1.462258 1.449461 1.459587 1.449775 1.219087 1.546800 1.321028 1.192064 1.186681 1.134840 1.257457 1.161438 1.042961 1.074483 1.217273 1.076965 1.142281 1.105210 1.136589 1.205126 1.218699 1.206554 1.267817 1.452273 1.248350 1.215313 1.287099 1.251865 1.279656 1.365111 1.384621 1.522189 1.499697 1.331019 1.175627 1.306442 1.216203 1.346255 1.669074 1.220638 1.765075 1.801103 1.995139 1.663707 1.784484 1.236573 1.911350 1.449520 1.440569 1.571300 1.284448 1.174031 1.382149 1.191976 1.186675 1.142501 1.170744 1.242497 1.234880 1.201701 1.332656 1.286121 1.257710 1.291085 1.192325 1.241242 1.375661 1.257307 1.453343 1.309897 1.436282 1.385028 1.417416 1.260585 1.312217 1.317161 1.288192 1.215035 1.216914 1.504214 1.357181 1.317243 1.515246 1.413655 1.363771 1.280313 1.476482 1.341011 1.456269 1.484527 1.393396 1.476706 1.291235 1.530947 1.570068 1.756323 1.631453 1.943112 1.522021 1.769196 1.560725 1.883738 1.524472 1.668539 1.947519 1.809268 1.953090 2.593185 2.092255 2.027619 2.130699 2.017472 2.124977 1.880975 2.132061 2.776084 2.044000 2.226601 2.137252 2.100157 1.896249 2.228984 2.206013 2.394725 2.294539 2.070057 2.257742 2.020163 1.903743 2.105135 2.416386 2.053836 2.452609 2.236382 2.228897 1.954288 2.139394 1.822152 1.972202 2.183500 2.653750 2.813026 2.793752 2.771051 2.765846 2.755289 2.918487 3.061937 2.994197 3.021392 3.024532 3.076120 2.996845 2.984198 2.990442 2.957620 3.129389 2.797145 2.768032 2.669535 2.704455 2.728197 2.754665 2.769580 2.746071 2.699498 2.740553 2.862954 2.703352 2.812032 2.819073 2.777139 3.044749 2.756553 2.773616 2.757108 2.808558 2.834566 2.855113 3.042245 2.813130 2.889564 2.880232 2.890442 2.956836 4.349299 13.836586 13.891242 13.871225 29.762507 57.406326 57.404191 57.415832 57.406933 57.403932 57.410407 57.412010 57.403661 57.401138 57.390272 57.385445 57.383868 57.391964 57.385534 57.389572 57.382440 80.066004 495.220139 1.072094501427D+03 PT5098.800S 2017-11-20T17:57:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S N 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 H H H H H H H 0.419378 -0.146990 0.414327 -0.336080 -0.329538 -0.519488 -0.522109 -0.638712 0.524972 -0.469001 -0.469013 -0.410179 -0.410177 -0.397616 -0.408615 -0.193373 -0.891977 -0.631216 0.290238 0.250449 0.248758 0.254674 0.218883 0.206178 0.205038 0.228482 0.263266 0.268796 0.296693 0.237287 0.253163 0.254207 0.231422 0.225202 0.238366 0.237626 0.225054 0.216041 0.253242 0.236677 0.207003 0.267797 0.300899 0.299966 1.00000 -10.07000 -10.05423 -10.04951 -10.04732 -10.03368 -10.03304 -10.03249 -10.03183 -10.03168 -10.02250 -10.00804 -10.00759 -9.99875 -7.84154 -5.86322 -5.85824 -5.85371 -1.04012 -0.93508 -0.89235 -0.86355 -0.83892 -0.81702 -0.80856 -0.79248 -0.78469 -0.76981 -0.72196 -0.71447 -0.67802 -0.67556 -0.64381 -0.63569 -0.62888 -0.61257 -0.60448 -0.58532 -0.57360 -0.57059 -0.55547 -0.52816 -0.52405 -0.51830 -0.51592 -0.50710 -0.50526 -0.49663 -0.49197 -0.48848 -0.48393 -0.47357 -0.46726 -0.46063 -0.45644 -0.45296 -0.45134 -0.44598 -0.42691 -0.42420 -0.41846 -0.41623 -0.41385 -0.39361 -0.39145 -0.38525 -0.34890 -0.33685 -0.18205 -0.14115 -0.11319 -0.08516 -0.07989 -0.06844 -0.06629 -0.05763 -0.05422 -0.04820 -0.03441 -0.03054 -0.02801 -0.02523 -0.01312 -0.00622 -0.00537 -0.00262 0.00374 0.01124 0.01634 0.02062 0.02712 0.02933 0.03938 0.04275 0.04514 0.04772 0.05695 0.06120 0.06325 0.06871 0.07146 0.07569 0.08121 0.08590 0.09093 0.09580 0.09825 0.10075 0.10631 0.11057 0.11916 0.12217 0.13266 0.14563 0.14982 0.16295 0.16791 0.16989 0.17661 0.18216 0.18839 0.18904 0.19793 0.19923 0.20610 0.20862 0.21811 0.22425 0.23153 0.24971 0.25318 0.25537 0.26323 0.27262 0.27614 0.29245 0.30027 0.30396 0.30762 0.31704 0.32001 0.32495 0.33723 0.34903 0.36221 0.36834 0.37132 0.37356 0.38242 0.38669 0.40240 0.40743 0.41770 0.44007 0.46496 0.46872 0.47613 0.48877 0.50278 0.51446 0.53499 0.54811 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74109 1.22728 0.97843 1.00697 1.10454 0.84814 1.80139 1.79989 1.79350 0.20976 0.21000 0.21075 0.74514 0.72551 0.64662 0.62106 0.58039 0.37513 1.15960 0.83066 0.82879 0.85051 0.97759 0.98326 0.97563 0.24029 0.16629 0.13305 1.17462 0.81363 0.73517 0.60438 0.69597 0.85775 0.91535 -0.09399 -0.05203 -0.04987 1.17436 0.81404 0.73411 0.65702 0.93865 0.84376 0.83679 0.11099 0.11114 0.11628 1.17436 0.81405 0.73438 0.65150 0.81050 0.83405 0.97495 0.04302 0.09652 0.22353 1.17426 0.81412 0.71893 0.68754 0.90506 0.89988 0.86581 0.16314 0.18122 0.12255 1.17426 0.81412 0.71809 0.69282 0.90303 0.88450 0.88346 0.16002 0.14552 0.14996 1.17424 0.81416 0.73212 0.74314 0.98859 0.93737 0.76419 0.22448 0.18287 0.07317 1.17433 0.81398 0.74094 0.42557 0.85636 0.85542 0.89666 -0.07085 0.01711 -0.24889 1.17425 0.81423 0.71900 0.65408 0.83540 0.89836 0.93939 0.03925 0.13308 0.25171 1.17425 0.81423 0.71962 0.65335 0.85415 0.90722 0.91243 0.08769 0.15946 0.16343 1.17428 0.81420 0.72069 0.65508 0.86156 0.89128 0.90758 0.11844 0.12359 0.13425 1.17428 0.81420 0.72064 0.65511 0.86324 0.89971 0.89786 0.12975 0.14255 0.10832 1.17427 0.81430 0.72205 0.62818 0.90265 0.86873 0.89487 0.15804 0.09753 0.13729 1.17428 0.81428 0.72191 0.63310 0.93167 0.88499 0.84705 0.21172 0.12817 0.05419 1.17435 0.81406 0.75087 0.49410 0.85620 0.85029 0.92358 0.09547 0.07130 0.16473 1.17437 0.81401 0.73133 0.87891 0.82344 0.82433 0.96232 0.19049 0.20528 0.27963 1.17442 0.81410 0.75080 0.72836 0.86236 0.89489 0.84052 0.19113 0.22703 0.10822 0.51186 0.19981 0.51526 0.24100 0.51522 0.22958 0.51479 0.22951 0.51580 0.26088 0.51693 0.27258 0.51771 0.26145 0.51499 0.26508 0.51098 0.22325 0.51094 0.22460 0.50820 0.19306 0.51377 0.25412 0.50835 0.23999 0.50866 0.23904 0.51395 0.24795 0.51246 0.26222 0.51283 0.24811 0.51314 0.24988 0.51240 0.26274 0.51147 0.27791 0.51192 0.23205 0.51221 0.24925 0.51265 0.28543 0.51219 0.22623 0.50849 0.19740 0.50407 0.20480 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 43 44 S N 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 H H H H H H H 0.374405 -0.145674 0.399017 -0.337153 -0.356850 -0.532515 -0.525774 -0.634314 0.539383 -0.458734 -0.445831 -0.400957 -0.405676 -0.397895 -0.401367 -0.194953 -0.884107 -0.591831 0.288333 0.243744 0.255202 0.255694 0.223327 0.210493 0.220834 0.219922 0.265771 0.264459 0.298743 0.232109 0.251657 0.252295 0.238104 0.225321 0.239058 0.236982 0.224853 0.210624 0.256028 0.238535 0.201923 0.261577 0.294111 0.291129 1.00000 -1.55016450e+00 -2.95544206e-02 1.95144340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9401 -0.0751 0.4960 3.9719 -88.3271 -100.6854 -102.0291 0.6058 -2.2285 2.7570 8.6868 -3.6715 -5.0153 0.6058 -2.2285 2.7570 -104.8910 36.3538 -6.7439 -4.7155 -8.2763 -6.3102 -11.8317 4.1719 -14.6838 6.9249 -3488.6726 -2033.5589 -800.2955 13.1974 -23.7277 22.4824 50.4739 -4.5311 23.6540 -858.0161 -729.6458 -459.0099 40.1902 -35.4331 0.4155 0 -1076.8466553 4.261E-9 3.681E-5 6.4584065,-2.7296884,-3.728718,0.450374,-1.656842,2.0497266 C01 [X(C16H26N1S1)] -1.743444 0.1163088 0.1269799 @ -0.000016408 -0.000054095 -0.000025819 0.000185151 0.000069914 -0.000065453 -0.000135335 -0.000067245 0.000061438 -0.000050190 -0.000048739 0.000004191 -0.000016492 0.000043861 -0.000001704 0.000050668 0.000016049 -0.000012452 -0.000029716 -0.000048995 0.000006792 -0.000021886 -0.000019879 0.000001341 0.000102346 -0.000100370 0.000016116 0.000008759 0.000001363 -0.000024293 0.000048138 -0.000034459 0.000041036 0.000002897 -0.000030835 -0.000031986 0.000036095 0.000015029 -0.000020367 -0.000003356 0.000034237 -0.000023190 -0.000008230 0.000031540 0.000026371 -0.000001599 -0.000006828 0.000082811 -0.000114288 0.000100504 -0.000054824 -0.000027738 0.000039804 -0.000054141 -0.000015998 -0.000006700 -0.000002298 -0.000029415 0.000004567 -0.000013317 0.000005345 0.000008742 -0.000010155 0.000011175 0.000000550 0.000039404 -0.000009109 0.000017247 0.000014739 0.000010804 0.000012188 -0.000005702 -0.000007340 -0.000009910 0.000020106 0.000009283 -0.000015777 -0.000006934 0.000030798 0.000020040 0.000027966 -0.000016575 0.000019260 0.000020088 0.000001161 0.000002341 0.000013082 -0.000018687 0.000011812 -0.000025367 -0.000036342 0.000002113 -0.000007026 -0.000014300 0.000030369 -0.000011716 0.000017004 0.000002392 0.000002836 0.000009603 0.000008822 0.000012182 0.000002114 0.000001982 0.000002002 -0.000003379 -0.000006182 -0.000001943 0.000016319 -0.000000523 -0.000001116 0.000006708 0.000011416 0.000010510 -0.000007376 0.000016664 0.000018365 0.000015171 -0.000023513 0.000010092 0.000017034 -0.000017091 0.000010773 0.000004946 -0.000005510 -0.000010313 0.000009502 -0.000033903 -0.000026775 -0.000017260 0.000007747 -0.000005350 238.24289999999985 AuxInfo=1/0/N:8,15,14,12,13,10,11,16,6,7,4,5,18,17,9,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:8.3,13.3,14.3,15.3,17.4/rA:44SN4CCCCCCC3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s9;s1s9;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210762 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 1 1 AuxInfo=1/0/N:8,15,14,12,13,10,11,16,6,7,4,5,18,17,9,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:8.3,13.3,14.3,15.3,17.4/rA:44SN4CCCCCCC3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s9;s1s9;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8313.inp" -scrdir="/scratch/" chk=000210762-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 000210762 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 32 14 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 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000235 0.000054 0.052170 0.014318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.688229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.1452870010 240 548 240 72 72 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 44 44 44 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 0 0 238.24289999999985 AuxInfo=1/0/N:8,15,14,12,13,10,11,16,6,7,4,5,18,17,9,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:8.3,13.3,14.3,15.3,17.4/rA:44SN4CCCCCCC3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s9;s1s9;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.944152 0.000000 4.139074 1.706206 0.000000 5.027479 1.546712 2.662214 0.000000 6.439098 1.544268 2.687123 2.504203 0.000000 5.112785 2.652654 1.554028 3.174171 3.057421 0.000000 4.715556 2.633928 1.554386 3.988115 3.156464 2.523078 0.000000 4.796003 1.520019 2.626511 2.500199 2.499742 3.964801 2.999917 0.000000 2.658038 2.604413 1.527545 2.988657 3.971538 2.553022 2.564490 3.077869 0.000000 6.267036 2.587654 4.076961 1.541642 2.949969 4.548613 5.219558 3.083804 4.465846 0.000000 7.440944 2.575073 4.088063 2.957773 1.540639 4.481050 4.592434 3.046613 5.173198 2.536487 0.000000 5.225919 4.060042 2.563952 4.624307 4.490781 1.555440 2.973584 5.179943 3.108961 6.061613 5.971157 0.000000 4.873104 4.051801 2.572830 5.229674 4.549655 2.968466 1.555975 4.488529 3.144951 6.589693 6.047399 2.539595 0.000000 7.506216 3.037622 4.585417 2.563351 2.542966 4.817399 5.494452 3.670637 5.389604 1.544559 1.543360 6.370409 6.897305 0.000000 5.683924 4.547295 3.018989 5.507367 4.813145 2.552553 2.566326 5.393342 3.734237 6.894505 6.350587 1.543169 1.543118 7.071319 0.000000 2.635863 3.499887 2.639442 3.237499 4.836549 3.013605 3.902189 4.169401 1.455356 4.680302 5.912712 3.419920 4.255766 5.771394 4.465175 0.000000 1.781229 3.476140 2.584415 3.997706 4.883255 3.821595 2.979641 3.339778 1.395623 5.317097 5.997785 4.131021 3.395636 6.326509 4.388647 2.353807 0.000000 1.791861 4.631233 3.828650 4.304612 6.069412 4.348839 4.884182 4.983392 2.379633 5.609980 7.064660 4.527055 5.080073 6.863603 5.440090 1.380800 2.525023 0.000000 4.139921 2.144225 2.837265 1.100632 3.445267 3.555617 4.206883 2.677106 2.563536 2.196326 3.946674 4.805414 5.325775 3.522052 5.727682 2.592074 3.396416 3.424831 0.000000 5.399313 2.134396 2.761008 1.102301 2.745534 2.689294 4.202739 3.426637 3.196347 2.175823 3.357955 4.119122 5.247199 2.848143 5.209672 3.160496 4.436971 4.370928 1.789396 0.000000 6.766055 2.140405 2.822596 2.726124 1.100816 2.589284 3.466846 3.432802 4.164037 3.292281 2.163691 4.013589 4.619478 2.775317 4.519248 4.813643 5.283966 6.145061 3.723886 2.504992 0.000000 6.687730 2.149909 2.867413 3.451537 1.100896 3.351280 2.747540 2.704743 4.263915 3.961255 2.195044 4.556322 4.113619 3.508441 4.513357 5.348387 4.995645 6.544549 4.264950 3.728921 1.791862 0.000000 6.123646 2.836853 2.192573 3.522799 2.638698 1.104630 2.750933 4.191962 3.503623 4.659921 4.046108 2.149941 3.303006 4.563546 2.755419 4.079236 4.702341 5.428728 4.169242 3.018813 1.950964 2.815667 0.000000 5.218939 2.908617 2.220444 2.850013 3.393360 1.103861 3.507885 4.324483 2.810473 4.181545 4.595619 2.184104 3.993846 4.568768 3.502532 2.757283 4.196286 4.114617 3.197824 2.067946 2.793820 3.975996 1.780930 0.000000 4.488713 2.891124 2.215297 4.280373 3.572389 3.504449 1.103531 2.660109 2.806318 5.388129 4.810660 3.981455 2.177727 5.767991 3.508318 4.256183 2.732468 5.025864 4.359421 4.740776 4.150445 3.096554 3.778620 4.389671 0.000000 5.792130 2.791488 2.190111 4.247426 2.724664 2.769839 1.106127 3.256252 3.509049 5.286288 4.135302 3.356521 2.162595 5.242700 2.813894 4.773852 4.041883 5.865848 4.715160 4.406859 3.006412 2.029848 2.536178 3.784785 1.780669 0.000000 5.315759 2.154796 2.927448 3.453364 2.654337 4.265931 2.706368 1.098868 3.608397 3.999799 3.283197 5.339810 4.194409 4.279140 5.240235 4.890332 3.705313 5.708730 3.724970 4.261214 3.655672 2.394599 4.332755 4.850812 2.168860 2.769221 0.000000 5.520103 2.153980 3.593397 2.644414 2.805496 4.790318 4.058323 1.097225 3.990005 2.633292 2.754423 6.120134 5.569854 3.199128 6.417641 4.891094 4.251009 5.646323 2.886976 3.681656 3.790174 3.168937 4.930116 4.994464 3.713944 4.181360 1.785713 0.000000 3.815082 2.144095 2.720679 2.805238 3.449154 4.193785 3.167643 1.098946 2.594315 3.584540 4.079524 5.227787 4.459437 4.489921 5.482188 3.648529 2.513340 4.215569 2.529250 3.734709 4.254051 3.662609 4.671181 4.506153 2.674215 3.745159 1.805555 1.791336 0.000000 6.218586 2.944412 4.504546 2.195928 3.455514 5.268860 5.491432 2.861893 4.738758 1.105938 2.888671 6.744613 6.930125 2.192534 7.450598 5.075936 5.325462 5.826620 2.497361 3.096523 4.059133 4.306022 5.433500 5.024010 5.436034 5.613738 3.780756 2.106245 3.273423 0.000000 6.586228 3.503081 4.794639 2.138116 3.917415 5.082040 6.085436 4.074131 4.987137 1.105910 3.497139 6.539116 7.359764 2.191236 7.546123 4.883114 5.884312 5.711812 2.515511 2.435506 4.053845 4.974719 5.274012 4.493881 6.310197 6.219449 5.048490 3.633508 4.407905 1.763059 0.000000 8.429899 3.497878 4.826534 3.943137 2.141191 4.999895 5.162413 4.027399 6.057693 3.498765 1.105622 6.417514 6.531297 2.190186 6.700686 6.809985 6.923567 8.022874 4.980172 4.153200 2.452205 2.491911 4.345015 5.160935 5.462961 4.501429 4.069679 3.779099 5.093305 3.905543 4.341895 0.000000 7.477062 2.897213 4.480745 3.419021 2.198126 5.176308 4.796887 2.777946 5.440332 2.874509 1.105514 6.625622 6.325615 2.195457 6.865027 6.307317 6.034057 7.337353 4.228835 4.080057 3.092583 2.527676 4.835960 5.384138 4.762224 4.387267 2.880754 2.236203 3.823062 2.791887 3.900982 1.766879 0.000000 6.157928 4.821705 3.507387 5.220291 5.043350 2.171659 3.968455 6.077324 4.087858 6.573559 6.452896 1.105362 3.502590 6.755485 2.190437 4.154480 5.181237 5.257743 5.491076 4.521882 4.356161 5.168968 2.456567 2.466315 5.019568 4.165821 6.263608 6.950321 6.202464 7.372760 6.949993 6.778149 7.228530 0.000000 4.468344 4.422787 2.838488 4.807424 5.159113 2.196531 3.400498 5.414147 2.793833 6.320646 6.603496 1.105951 2.841645 6.868480 2.185734 2.811837 3.687016 3.707701 4.737300 4.354440 4.784142 5.305663 3.076189 2.529684 4.237050 4.053570 5.683948 6.369361 5.238114 6.938821 6.704916 7.177071 7.192737 1.776448 0.000000 4.037633 4.433298 2.864551 5.445680 5.228804 3.419004 2.191418 4.732635 2.855888 6.878417 6.692944 2.843948 1.105587 7.406787 2.179633 3.853113 2.796895 4.418416 5.315518 5.511104 5.346470 4.919468 4.026388 4.286899 2.495411 3.080384 4.568035 5.828022 4.440149 7.150621 7.573810 7.299488 6.916802 3.858412 2.700816 0.000000 5.645497 4.801854 3.513354 6.114703 5.122032 3.952946 2.171915 5.040663 4.134309 7.385012 6.562039 3.502004 1.105474 7.580172 2.190160 5.315947 4.169182 6.065069 6.255151 6.202283 5.274919 4.475964 4.091435 5.019033 2.477327 2.451254 4.522026 6.098390 5.066888 7.654089 8.229396 6.949447 6.741218 4.348802 3.861731 1.776248 0.000000 7.890379 3.469351 4.765132 2.876612 2.834735 4.632183 5.766363 4.432871 5.637176 2.183185 2.179303 6.139718 7.035218 1.108397 6.964918 5.858235 6.741139 7.034667 3.888937 2.720121 2.615910 3.836003 4.287678 4.242772 6.226980 5.470145 5.027579 4.145185 5.215567 3.096276 2.470134 2.473732 3.098479 6.348974 6.693630 7.588178 7.769452 0.000000 8.359570 4.029203 5.638996 3.514236 3.502135 5.920728 6.486786 4.408407 6.385292 2.185550 2.187565 7.473533 7.929690 1.103594 8.149806 6.745231 7.238309 7.761800 4.354785 3.862268 3.796242 4.354305 5.640079 5.653452 6.670171 6.198289 4.975378 3.715404 5.220377 2.473865 2.573983 2.567644 2.493554 7.845787 7.965340 8.438641 8.568188 1.774807 0.000000 6.058423 5.603513 4.008543 6.504840 5.917822 3.512659 3.520847 6.395604 4.474705 7.931127 7.455070 2.184401 2.182362 8.152850 1.104877 5.057502 4.974547 5.861545 6.638025 6.169597 5.597676 5.599127 3.771619 4.343505 4.338713 3.825214 6.226162 7.443320 6.386619 8.485125 8.538091 7.790890 7.963119 2.549569 2.494007 2.478289 2.551396 8.014747 9.237028 0.000000 6.649419 4.724647 3.460579 5.773677 4.625928 2.840368 2.869287 5.630743 4.493513 7.026220 6.114016 2.182063 2.183763 6.958162 1.109023 5.286227 5.226214 6.373867 6.183297 5.439447 4.247781 4.202586 2.587979 3.816278 3.852714 2.668732 5.365208 6.589290 5.920295 7.628243 7.729637 6.286064 6.676982 2.490086 3.096692 3.092598 2.487566 6.792427 8.004662 1.775605 0.000000 3.685051 3.685529 2.956179 3.150632 4.816090 2.801678 4.372043 4.658712 2.258652 4.539073 5.843197 3.282523 4.723541 5.530548 4.598905 1.092353 3.390310 2.164203 2.712415 2.721200 4.569940 5.458253 3.810707 2.178509 4.918690 5.081068 5.425117 5.289806 4.340057 5.139935 4.585819 6.664505 6.404327 3.761737 2.783711 4.486977 5.823265 5.421982 6.516199 5.203302 5.312370 0.000000 2.482615 3.757689 2.972316 4.579739 5.026453 4.351866 2.819046 3.287001 2.247948 5.785591 6.120640 4.627223 3.248336 6.669633 4.532378 3.414431 1.088846 3.579707 4.106278 5.133225 5.571656 4.924315 5.077625 4.917358 2.212433 3.837093 3.352199 4.229377 2.497324 5.671285 6.487478 7.001347 6.008332 5.724519 4.325836 2.697072 3.766216 7.184555 7.538479 5.103691 5.288375 4.414488 0.000000 2.509395 5.567552 4.829466 5.033892 6.979054 5.170474 5.939346 5.962574 3.435240 6.236951 7.905633 5.265855 6.060501 7.546329 6.287536 2.232926 3.583851 1.088215 4.119243 5.001893 6.981848 7.526783 6.253767 4.777656 6.112481 6.903617 6.743445 6.540855 5.193490 6.475421 6.162908 8.864450 8.215504 5.855582 4.369457 5.366045 7.054154 7.650677 8.402526 6.618924 7.236047 2.641998 4.611741 0.000000 C16H26NS(1+) 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 0 0 238.24289999999985 AuxInfo=1/0/N:8,15,14,12,13,10,11,16,6,7,4,5,18,17,9,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:8.3,13.3,14.3,15.3,17.4/rA:44SN4CCCCCCC3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s2;s3;s4;s5;s6;s7;s10s11;s12s13;s9;s1s9;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5072170 0.3063014 0.2371055 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= 13530 NPrTT= 66158 LenC2= 12621 LenP2D= 40934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1076.41787072579 -1076.46585026358 -0.047979537796 -1076.81602246700 -0.350172203414 -1076.82400313042 -0.007980663419 -1076.84501576389 -0.021012633472 -1076.84587315912 -0.000857395228 -1076.84599710821 -0.000123949097 -1076.84601567969 -0.000018571478 -1076.84665808362 -0.000642403928 -1076.84665700483 0.000001078789 -1076.84665918169 -0.000002176858 -1076.84665962155 -0.000000439857 -1076.84665966281 -0.000000041268 -1076.84665966509 -0.000000002276 -1076.84665966553 -0.000000000442 -1076.84665966556 -0.000000000027 -1076.84665966560 -0.000000000040 -1076.84665967 17 1.072094498735e+03 -5.677896920666e+03 1.939810475265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209026. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.41D+02 7.90D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 4.53D+01 1.84D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.77D-01 5.87D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.97D-04 1.92D-03. 59 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.72D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.51D-12 2.14D-07. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 7.32D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 592 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.298 14.466 178.647 2.670 -4.008 162.705 328.380 55.813 301.329 16.199 -5.856 326.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4752.800S 2017-11-20T18:17:27.000+01:00 -88.24019 -14.24589 -10.10891 -10.08120 -10.07788 -10.07000 -10.05424 -10.04951 -10.04732 -10.03367 -10.03304 -10.03249 -10.03183 -10.03168 -10.02250 -10.00805 -10.00760 -9.99876 -7.84154 -5.86322 -5.85824 -5.85371 -1.04012 -0.93508 -0.89235 -0.86355 -0.83892 -0.81702 -0.80856 -0.79248 -0.78469 -0.76981 -0.72196 -0.71447 -0.67802 -0.67556 -0.64381 -0.63569 -0.62887 -0.61257 -0.60448 -0.58532 -0.57360 -0.57060 -0.55547 -0.52816 -0.52405 -0.51830 -0.51592 -0.50710 -0.50526 -0.49663 -0.49197 -0.48848 -0.48393 -0.47357 -0.46726 -0.46063 -0.45644 -0.45296 -0.45134 -0.44598 -0.42691 -0.42420 -0.41846 -0.41623 -0.41385 -0.39361 -0.39145 -0.38525 -0.34890 -0.33685 -0.18205 -0.14115 -0.11319 -0.08515 -0.07988 -0.06844 -0.06629 -0.05763 -0.05422 -0.04820 -0.03441 -0.03054 -0.02801 -0.02523 -0.01312 -0.00622 -0.00537 -0.00262 0.00375 0.01125 0.01633 0.02062 0.02712 0.02933 0.03938 0.04276 0.04514 0.04771 0.05694 0.06120 0.06325 0.06871 0.07146 0.07569 0.08121 0.08590 0.09093 0.09579 0.09825 0.10075 0.10630 0.11057 0.11915 0.12217 0.13266 0.14563 0.14981 0.16295 0.16791 0.16988 0.17660 0.18216 0.18839 0.18903 0.19793 0.19923 0.20610 0.20862 0.21811 0.22424 0.23153 0.24971 0.25318 0.25537 0.26324 0.27262 0.27614 0.29246 0.30028 0.30396 0.30762 0.31704 0.32002 0.32496 0.33722 0.34903 0.36221 0.36834 0.37132 0.37355 0.38242 0.38669 0.40239 0.40744 0.41770 0.44007 0.46496 0.46872 0.47612 0.48876 0.50278 0.51446 0.53499 0.54812 0.58323 0.59742 0.62748 0.64784 0.65859 0.69016 0.71335 0.73124 0.74090 0.75184 0.77396 0.78519 0.79759 0.81472 0.83107 0.84681 0.85882 0.87786 0.88533 0.89442 0.90204 0.91556 0.92270 0.94596 0.97200 0.98167 0.98933 1.00195 1.00479 1.00972 1.03482 1.04559 1.06056 1.06536 1.07664 1.09411 1.09773 1.10653 1.12019 1.15059 1.15988 1.17132 1.18553 1.22064 1.25541 1.27208 1.28910 1.30468 1.31598 1.33833 1.38724 1.50388 4.97217 4.99679 5.10316 7.27020 22.25306 22.35083 22.39588 22.41330 22.43613 22.44701 22.49427 22.50337 22.52346 22.53032 22.53913 22.54806 22.56421 22.57597 22.57926 22.60135 31.36312 191.52116 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 43 44 S N 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 H H H H H H H 0.374428 -0.145587 0.398788 -0.337121 -0.356948 -0.532448 -0.525677 -0.634301 0.539651 -0.458810 -0.445825 -0.401048 -0.405808 -0.397819 -0.401261 -0.195049 -0.884199 -0.591825 0.288339 0.243726 0.255215 0.255712 0.223346 0.210467 0.220819 0.219911 0.265755 0.264442 0.298742 0.232122 0.251664 0.252298 0.238088 0.225336 0.239082 0.237016 0.224874 0.210597 0.256027 0.238523 0.201911 0.261590 0.294133 0.291125 1.00000 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 S N C C C C C C C C C C C C C C C C 0.374428 -0.145587 0.398788 0.194943 0.153979 -0.098635 -0.084947 0.194637 0.539651 0.024976 0.044561 0.063371 0.056082 0.068805 0.039173 0.066541 -0.590066 -0.300700 1.00000 1.74484244e+00 8.64411906e-02 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