Gaussian 09 GINC-KIMIK2069 CBGUSER 000188532 EM64L-G09RevD.01 25-Oct-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 290.21149999999983 0 1 AuxInfo=1/0/N:17,18,23,19,22,21,20,11,15,16,7,10,9,13,12,8,6,14,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,23.1/rA:48O1ONNNCCC3CC3CC3C3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s4;s8;s9s10;s3s8;s5s8;s1s4s6;s5s10;s2s9;s7;s7;s3;s12;s13;s20s21;s5;s6;s7;s9;s11;s11;s4;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22927.inp" -scrdir="/scratch/" chk=000188532.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 000188532 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 16 16 14 14 14 12 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 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 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 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 R47 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 14 16 48 6 12 19 9 14 29 13 15 23 7 14 24 17 18 25 10 12 13 11 16 26 11 15 27 28 20 21 30 31 32 33 34 35 36 37 38 39 40 41 22 42 22 43 44 45 46 47 1.212 1.4335 0.9784 1.5021 1.4579 1.4853 1.4913 1.4313 1.029 1.3974 1.4085 1.4657 1.5483 1.5487 1.1212 1.5334 1.5324 1.1197 1.4458 1.4201 1.4423 1.5497 1.5435 1.1251 1.4859 1.3908 1.1146 1.1117 1.3891 1.4139 1.0761 1.1046 1.1062 1.094 1.0957 1.1002 1.0954 1.0963 1.0986 1.1045 1.1036 1.1038 1.4182 1.0873 1.3791 1.084 1.0899 1.1057 1.1038 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 12 9 9 14 13 13 15 3 3 3 7 7 14 6 6 6 17 17 18 10 10 12 4 4 4 11 11 16 8 8 11 9 9 9 10 10 27 3 3 8 5 5 8 1 1 4 5 5 10 2 2 2 9 9 31 7 7 7 33 33 34 7 7 7 36 36 37 3 3 3 39 39 40 12 12 22 13 13 22 20 20 21 5 5 5 45 45 46 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 48 12 19 19 14 29 29 15 23 23 7 14 24 14 24 24 17 18 25 18 25 25 12 13 13 11 16 26 16 26 26 11 15 15 10 27 28 27 28 28 8 20 20 8 21 21 4 6 6 10 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 22 43 43 21 44 44 45 46 47 46 47 47 110.4527 112.4217 117.0391 113.2174 114.6617 111.1187 114.9992 108.8459 125.7652 125.3803 118.2804 97.2961 110.832 112.1637 107.4525 110.5158 109.4925 110.7948 108.7733 110.249 108.0315 109.4408 135.9029 106.7496 117.344 110.5638 108.2837 108.0971 112.368 108.3664 109.0659 128.3381 107.576 124.0756 114.0951 108.7483 108.1783 109.1878 110.201 106.1165 117.618 122.7204 119.6609 107.6013 129.6226 122.776 121.1376 124.9437 113.8964 109.2242 122.1733 128.6019 109.8588 109.7025 102.9332 111.6377 112.6168 109.7354 112.5046 111.045 111.0959 107.3639 107.853 106.7131 111.9535 110.8958 111.6269 107.1369 107.7405 107.2462 108.4948 108.596 114.7859 107.518 108.728 108.4879 121.323 120.237 118.44 117.3945 120.6272 121.9779 121.5 118.3632 120.1365 110.8051 111.0079 110.8293 107.9289 108.2508 107.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 12 12 12 19 19 19 6 6 19 19 6 6 6 12 12 12 14 14 14 29 29 29 9 9 29 29 15 15 23 23 13 13 23 23 13 13 13 15 15 15 3 3 3 14 14 14 24 24 24 3 3 7 7 24 24 6 6 6 18 18 18 25 25 25 6 6 6 17 17 17 25 25 25 12 12 13 13 10 10 13 13 10 10 12 12 4 4 4 16 16 16 26 26 26 4 4 4 11 11 11 26 26 26 8 8 8 15 15 15 8 8 11 11 3 3 8 8 5 5 8 8 12 12 42 42 13 13 43 43 2 2 2 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 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 6 6 6 6 6 6 12 12 12 12 19 19 19 19 19 19 9 9 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 31 32 7 14 24 7 14 24 8 20 8 20 39 40 41 39 40 41 11 16 26 11 16 26 1 6 1 6 8 21 8 21 10 30 10 30 45 46 47 45 46 47 17 18 25 17 18 25 17 18 25 1 4 1 4 1 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 15 11 15 3 20 3 20 5 21 5 21 10 27 28 10 27 28 10 27 28 2 31 32 2 31 32 2 31 32 9 27 28 9 27 28 5 30 5 30 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -65.9805 57.0968 173.8563 126.1951 -113.7542 1.5077 -7.3864 112.6642 -132.0738 102.3408 -77.3517 -122.2527 58.0548 -59.4411 -176.0198 62.387 167.3313 50.7526 -70.8406 73.1371 -163.3575 -45.3297 -59.3826 64.1228 -177.8493 48.7201 -129.6427 179.3779 1.0151 0.4958 -179.3709 179.4738 -0.3929 -0.2409 179.5019 -179.2238 0.5191 59.0173 178.9294 -61.1819 -122.1691 -2.257 117.6317 168.516 -69.6709 50.668 56.4995 178.3127 -61.3485 -65.1524 56.6608 176.9997 -96.7184 81.5721 27.8869 -153.8227 147.7683 -33.9412 57.3228 177.6899 -63.7093 -64.8176 55.5495 174.1503 175.6334 -63.9996 54.6013 -58.7756 -178.3758 62.1029 62.593 -57.0073 -176.5286 -178.7161 61.6836 -57.8377 0.8373 179.6923 -178.4439 0.411 1.1325 -179.1652 -179.6423 0.06 -0.556 179.3219 -179.993 -0.1151 54.3107 -67.8304 177.3351 -66.8017 171.0572 56.2227 172.6133 50.4722 -64.3623 170.6967 48.7653 -75.2077 -66.8922 171.1764 47.2034 53.2887 -68.6427 167.3843 -86.7811 35.1185 151.3008 94.5368 -143.5636 -27.3813 -0.1136 -179.8351 178.8021 -0.9194 179.9134 -0.0533 0.2269 -179.7398 179.7287 -0.0316 -0.1202 -179.8805 -0.482 179.6893 179.4852 -0.3435 0.4135 -179.7609 -179.8297 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15957 LenP2D= 50518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.26D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00255 0.00310 0.00333 0.00434 0.00505 0.00593 0.00820 0.01017 0.01234 0.01283 0.01317 0.01363 0.01520 0.01652 0.01699 0.01893 0.01907 0.02009 0.02088 0.02101 0.02193 0.02236 0.02442 0.02771 0.03277 0.03566 0.03702 0.04292 0.04342 0.04568 0.04718 0.04920 0.05056 0.05424 0.05455 0.05475 0.05521 0.05567 0.05658 0.05815 0.05955 0.07028 0.07264 0.07380 0.07501 0.07672 0.08505 0.08943 0.09497 0.11263 0.11759 0.13796 0.13916 0.14756 0.14846 0.15291 0.15595 0.15766 0.15959 0.15987 0.15994 0.15997 0.16000 0.16001 0.16003 0.16013 0.16044 0.16088 0.16123 0.16146 0.16241 0.16392 0.16932 0.17511 0.18720 0.20128 0.21717 0.22147 0.22453 0.23082 0.23608 0.23815 0.24225 0.24657 0.24921 0.25006 0.25018 0.25729 0.27007 0.28185 0.28431 0.29306 0.29405 0.31191 0.31416 0.31597 0.31929 0.32210 0.32440 0.32671 0.33018 0.33027 0.33066 0.33168 0.33186 0.33264 0.33290 0.33366 0.33721 0.33792 0.33946 0.34112 0.34131 0.34194 0.34316 0.34722 0.34929 0.35221 0.35449 0.35781 0.36322 0.36431 0.36603 0.37076 0.38669 0.39896 0.41262 0.41750 0.42851 0.43012 0.43317 0.43929 0.46359 0.46487 0.48388 0.51637 0.89477 RFO step: Lambda=-5.80157004D-08. 1 2 0.00060362 0.00000033 0.00000032 0.00000009 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 R47 R48 R49 R50 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 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 2.40385 2.78153 1.87201 2.81640 2.72122 2.78532 2.79901 2.63983 1.93852 2.64520 2.64324 2.76490 2.92317 2.93418 2.09381 2.92331 2.91777 2.09366 2.77046 2.72470 2.73968 2.96627 2.90987 2.09190 2.85817 2.64083 2.08648 2.08972 2.67502 2.66874 2.05880 2.09627 2.08619 2.09388 2.08892 2.08541 2.09382 2.08930 2.08746 2.09563 2.08438 2.09791 2.68614 2.06996 2.65985 2.06936 2.07031 2.09000 2.08136 2.08959 1.89741 2.08419 2.07847 2.08601 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2.81601 2.72119 2.78533 2.79903 2.63986 1.93853 2.64521 2.64323 2.76492 2.92326 2.93449 2.09381 2.92326 2.91779 2.09366 2.77044 2.72468 2.73965 2.96623 2.90991 2.09190 2.85819 2.64085 2.08649 2.08975 2.67500 2.66876 2.05881 2.09628 2.08618 2.09390 2.08893 2.08540 2.09383 2.08930 2.08747 2.09570 2.08432 2.09791 2.68617 2.06996 2.65985 2.06936 2.07032 2.09000 2.08136 2.08958 1.89738 2.08442 2.07837 2.08602 2.06600 2.00312 2.01920 1.89015 2.18671 2.20617 1.99933 1.79868 1.86563 1.97227 1.90024 1.92314 1.91966 1.93829 1.87696 1.94211 1.87823 1.90637 2.37453 1.85842 2.05006 1.91227 1.91737 1.85777 1.97651 1.88228 1.91359 2.28481 1.85386 2.14073 1.98213 1.87073 1.87489 1.95132 1.90877 1.87122 2.16497 2.05594 2.06206 1.88704 2.23561 2.15970 2.13098 2.14157 1.98918 1.93490 2.11268 2.23529 1.95015 1.94682 1.81836 1.91025 1.93427 1.90215 1.93730 1.92797 1.93977 1.87789 1.89578 1.88310 1.93582 1.93000 1.94296 1.87855 1.88302 1.89134 1.95923 1.90512 1.94398 1.89418 1.87892 1.88011 2.13994 2.04987 2.09260 2.04697 2.12234 2.11385 2.10544 2.08506 2.09220 1.93792 1.90725 1.93904 1.89125 1.89481 1.89239 -1.15729 0.98724 3.03665 2.45558 -1.67807 0.34907 -0.96587 1.18367 -3.07238 1.73669 -1.42734 -1.12381 1.99534 -0.66499 -2.76591 1.44347 2.19648 0.09557 -1.97824 1.25568 -2.84571 -0.77518 -1.22898 0.95282 3.02335 0.52969 -2.39626 3.00847 0.08252 -0.02362 3.07500 3.13592 -0.04865 0.01046 -3.10642 3.13385 0.01698 1.03774 3.12296 -1.07290 -2.08268 0.00254 2.08987 -3.14055 -0.98288 1.10205 1.08959 -3.03592 -0.95100 -1.05327 1.10440 -3.09386 -1.61368 1.31079 0.55375 -2.80496 2.68381 -0.67490 1.06543 -3.13619 -1.04651 -1.09001 0.99155 3.08124 3.10523 -1.09640 0.99329 -1.13994 3.06049 0.95698 1.00484 -1.07792 3.10176 3.07599 0.99323 -1.11028 -0.09315 -3.14096 3.02701 -0.02080 -0.11370 3.05041 3.05105 -0.06803 0.02743 -3.07349 -3.13092 0.05134 1.01359 -1.15045 3.12661 -1.13360 2.98555 0.97943 3.02888 0.86485 -1.14127 3.10313 0.93791 -1.16047 -1.03569 3.08228 0.98390 1.06733 -1.09789 3.08691 -1.30087 0.81874 2.88840 1.73372 -2.42986 -0.36020 0.00685 3.12154 -3.05058 0.06411 -3.08457 0.01465 0.03593 3.13516 -3.09027 0.04295 0.00220 3.13543 0.01919 3.12753 -3.07903 0.02931 -0.03779 3.13719 3.11213 0.00392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.003722 0.000604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132700e-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 R47 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 14 16 48 6 12 19 9 14 29 13 15 23 7 14 24 17 18 25 10 12 13 11 16 26 11 15 27 28 20 21 30 31 32 33 34 35 36 37 38 39 40 41 22 42 22 43 44 45 46 47 1.2721 1.4719 0.9906 1.4904 1.44 1.4739 1.4812 1.3969 1.0258 1.3998 1.3987 1.4631 1.5469 1.5527 1.108 1.547 1.544 1.1079 1.4661 1.4418 1.4498 1.5697 1.5398 1.107 1.5125 1.3975 1.1041 1.1058 1.4156 1.4122 1.0895 1.1093 1.104 1.108 1.1054 1.1035 1.108 1.1056 1.1046 1.109 1.103 1.1102 1.4214 1.0954 1.4075 1.0951 1.0956 1.106 1.1014 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 16 6 6 12 9 9 14 13 13 15 3 3 3 7 7 14 6 6 6 17 17 18 10 10 12 4 4 4 11 11 16 8 8 11 9 9 9 10 10 27 3 3 8 5 5 8 1 1 4 5 5 10 2 2 2 9 9 31 7 7 7 33 33 34 7 7 7 36 36 37 3 3 3 39 39 40 12 12 22 13 13 22 20 20 21 5 5 5 45 45 46 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 48 12 19 19 14 29 29 15 23 23 7 14 24 14 24 24 17 18 25 18 25 25 12 13 13 11 16 26 16 26 26 11 15 15 10 27 28 27 28 28 8 20 20 8 21 21 4 6 6 10 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 22 43 43 21 44 44 45 46 47 46 47 47 108.7135 119.4152 119.0877 119.5196 118.3741 114.7757 115.6962 108.2978 125.2888 126.4046 114.5498 103.0543 106.8852 113.0066 108.8776 110.1953 109.9854 111.06 107.5442 111.2749 107.614 109.2245 136.0514 106.4784 117.4608 109.5616 109.8594 106.4458 113.2433 107.847 109.641 130.9073 106.2193 122.656 113.562 107.18 107.4274 111.8041 109.3682 107.215 124.0529 117.7904 118.1445 108.1203 128.0901 123.7423 122.0928 122.6953 113.981 110.8614 121.0481 128.0724 111.7327 111.544 104.1867 109.451 110.8254 108.9843 110.9987 110.4653 111.1391 107.5967 108.6191 107.8944 110.9173 110.5789 111.3223 107.6341 107.8886 108.3655 112.2484 109.1615 111.3866 108.5218 107.6631 107.7165 122.6127 117.4459 119.8972 117.2824 121.6016 121.1143 120.6321 119.466 119.8745 111.0361 109.2781 111.0987 108.3603 108.5643 108.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 48 12 12 12 19 19 19 6 6 19 19 6 6 6 12 12 12 14 14 14 29 29 29 9 9 29 29 15 15 23 23 13 13 23 23 13 13 13 15 15 15 3 3 3 14 14 14 24 24 24 3 3 7 7 24 24 6 6 6 18 18 18 25 25 25 6 6 6 17 17 17 25 25 25 12 12 13 13 10 10 13 13 10 10 12 12 4 4 4 16 16 16 26 26 26 4 4 4 11 11 11 26 26 26 8 8 8 15 15 15 8 8 11 11 3 3 8 8 5 5 8 8 12 12 42 42 13 13 43 2 2 2 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 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 16 16 16 6 6 6 6 6 6 12 12 12 12 19 19 19 19 19 19 9 9 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 31 32 7 14 24 7 14 24 8 20 8 20 39 40 41 39 40 41 11 16 26 11 16 26 1 6 1 6 8 21 8 21 10 30 10 30 45 46 47 45 46 47 17 18 25 17 18 25 17 18 25 1 4 1 4 1 4 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 15 11 15 3 20 3 20 5 21 5 21 10 27 28 10 27 28 10 27 28 2 31 32 2 31 32 2 31 32 9 27 28 9 27 28 5 30 5 30 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -66.3289 56.544 173.9664 140.7047 -96.1345 20.0157 -55.3624 67.7984 -176.0514 99.4802 -81.8183 -64.3827 114.3188 -37.9926 -158.357 82.8229 125.9232 5.5589 -113.2612 71.9419 -163.0541 -44.4182 -70.4356 54.5684 173.2044 30.3298 -137.3063 172.3708 4.7347 -1.3313 176.214 179.6931 -2.7617 0.5809 -177.9929 179.5421 0.9683 59.4438 178.9189 -61.4869 -119.3479 0.1272 119.7215 -179.9629 -56.3368 63.1214 62.4088 -173.9651 -54.5068 -60.3813 63.2448 -177.297 -92.4338 75.1182 31.7476 -160.7004 153.8016 -38.6464 61.038 -179.6949 -59.9644 -62.4627 56.8044 176.535 177.91 -62.8229 56.9077 -65.2981 175.3667 54.847 57.5877 -61.7475 177.7328 176.2532 56.918 -63.6017 -5.357 -179.981 173.4394 -1.1847 -6.491 174.8118 174.8098 -3.8874 1.5537 -176.123 -179.3877 2.9356 58.0734 -65.9113 179.1446 -64.9498 171.0654 56.1213 173.5437 49.559 -65.3851 177.8164 53.7597 -66.4685 -59.325 176.6183 56.3901 61.1682 -62.8885 176.8833 -74.5358 46.8994 165.4879 99.3303 -139.2345 -20.646 0.3993 178.8472 -174.7763 3.6716 -176.7297 0.8466 2.0502 179.6265 -177.0683 2.4474 0.1258 179.6415 1.1017 179.1958 -176.4172 1.6769 -2.1627 179.751 178.3191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:17,18,23,19,22,21,20,11,15,16,7,10,9,13,12,8,6,14,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,23.1/rA:48O1ONNNCCC3CC3CC3C3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s4;s8;s9s10;s3s8;s5s8;s1s4s6;s5s10;s2s9;s7;s7;s3;s12;s13;s20s21;s5;s6;s7;s9;s11;s11;s4;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.071705 0.000000 3.078276 5.955845 0.000000 2.304746 3.719298 2.956267 0.000000 6.634456 5.201314 4.750081 4.791462 0.000000 2.453075 6.083457 1.502057 2.498566 5.559067 0.000000 2.918324 7.402200 2.618619 3.807172 7.044778 1.548310 0.000000 4.712439 5.136473 2.462100 3.294134 2.291690 3.389664 4.830139 0.000000 2.870895 2.437395 3.633220 1.491323 4.585020 3.671177 4.983008 3.492795 0.000000 4.515221 3.810888 3.147398 2.960185 2.282156 3.967496 5.472394 1.445810 2.547438 0.000000 3.588179 3.036556 3.215090 2.499810 3.711736 3.878915 5.264701 2.638825 1.549672 1.485882 0.000000 4.307027 6.091495 1.457910 3.427781 3.614159 2.460120 3.693149 1.420149 4.036940 2.656378 3.392069 0.000000 6.102878 5.841066 3.772148 4.459711 1.397410 4.613433 6.005026 1.442282 4.620885 2.317855 3.772234 2.445130 0.000000 1.212042 4.851387 2.290266 1.431321 5.647843 1.548650 2.569968 3.705624 2.460500 3.690782 3.103914 3.305735 5.040534 0.000000 5.808063 3.894315 4.460053 4.022875 1.408484 5.243423 6.771715 2.288928 3.461707 1.390821 2.541258 3.698978 2.282137 4.970411 0.000000 4.206953 1.433543 4.964345 2.459854 4.616992 4.903299 6.252834 4.239450 1.543539 3.143215 2.569932 5.069911 5.011152 3.756651 3.474726 0.000000 3.124614 7.642704 3.907535 4.066312 7.939074 2.516554 1.533404 5.866066 5.364269 6.355308 6.033374 4.897242 7.002190 2.974865 7.597741 6.441196 0.000000 4.418349 8.619014 3.216775 4.991202 7.395837 2.535759 1.532374 5.230129 6.201959 6.187321 6.277799 3.891652 6.172962 3.921815 7.398593 7.420563 2.515154 0.000000 3.754315 7.064596 1.485343 4.291905 5.763231 2.547725 2.916281 3.546809 4.793865 4.232943 4.175301 2.457461 4.737560 3.363306 5.513765 6.228132 4.405598 3.214412 0.000000 5.422694 7.373023 2.498929 4.599977 4.150509 3.212642 4.092281 2.428796 5.363600 3.846408 4.754760 1.389137 2.771062 4.404855 4.637978 6.295694 5.309801 3.749835 3.057680 0.000000 6.965082 7.207545 4.318657 5.450699 2.544018 5.084679 6.279537 2.507452 5.856198 3.675458 5.077399 2.860963 1.413925 5.853286 3.667590 6.289290 7.315981 6.099970 5.102032 2.440694 0.000000 6.652702 7.853350 3.799761 5.482964 3.732981 4.489454 5.437304 2.829278 6.137493 4.238774 5.445220 2.447302 2.386518 5.565504 4.621898 6.817458 6.548434 5.004310 4.388338 1.418190 1.379093 0.000000 8.065388 6.085107 6.177334 6.127544 1.465693 6.955375 8.426172 3.716361 5.876083 3.696324 5.057506 4.958960 2.548564 7.066264 2.553951 5.648911 9.285087 8.682787 7.147721 5.264371 3.157356 4.520601 0.000000 3.286662 6.245877 2.170477 2.625361 5.275015 1.121162 2.166915 3.312223 3.973583 4.055949 4.276220 2.475275 4.289032 2.207339 5.158581 4.934795 2.770574 2.722137 3.367798 2.951956 4.611089 4.030443 6.572798 0.000000 2.756223 7.551445 2.821708 4.212755 7.509194 2.183315 1.119704 5.240416 5.148968 5.745132 5.324500 4.131770 6.519864 2.817324 7.109618 6.550998 2.160555 2.178086 2.663461 4.659789 6.887292 6.065249 8.936065 3.093879 0.000000 2.507604 2.642920 4.091832 2.128888 5.625249 4.046218 5.121737 4.423023 1.125059 3.486628 2.183106 4.793447 5.641479 2.612228 4.436000 2.186959 5.398065 6.485253 5.033711 6.143902 6.862976 7.048372 6.920059 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5.512882 5.714307 5.832215 4.347101 4.508801 2.403456 0.000000 4.217397 2.645108 4.558993 3.427907 4.028302 5.082661 6.348544 3.551825 2.174056 2.149376 1.105834 4.507411 4.443230 4.095673 2.666381 2.782732 7.146927 7.403035 4.429435 5.853073 5.831922 6.411616 5.191794 5.558436 6.198310 2.513088 1.778950 0.000000 3.213834 4.100874 2.872617 1.025821 4.263343 2.523499 3.997852 2.709347 2.125947 2.795484 2.840719 2.770231 3.722257 2.060691 3.794092 2.706678 4.443178 4.960358 3.962668 3.728899 4.527447 4.496858 5.562977 2.296010 4.512975 2.984415 3.253927 3.814916 0.000000 6.287850 3.380666 5.546034 4.713767 2.171483 6.298017 7.773232 3.357951 3.813932 2.239995 2.915984 4.775467 3.298095 5.720473 1.089469 3.571989 8.647626 8.524570 5.782177 5.738160 4.626147 5.690294 2.839561 6.399484 7.896019 4.630570 3.825752 2.604197 4.514464 0.000000 4.378472 2.143892 5.559543 2.670512 5.476088 5.106005 6.354571 4.919024 2.176985 4.136012 3.546901 5.516755 5.656103 3.905214 4.575681 1.109298 6.369069 7.602029 6.254822 6.561198 6.716179 7.090944 6.467823 5.027756 6.643501 2.528147 4.331073 3.808804 2.937594 4.629856 0.000000 4.891680 2.044939 5.044295 2.790913 3.734660 5.039158 6.508923 3.644892 2.190558 2.823886 2.829995 4.586062 4.097845 4.164718 2.926832 1.103962 6.888243 7.526436 5.774402 5.571690 5.224035 5.845961 4.668053 4.895233 6.846462 3.100048 3.854674 3.095296 2.607017 3.033812 1.801676 0.000000 4.000716 7.971596 4.199296 4.301006 8.176888 2.800232 2.202106 6.099297 5.711578 6.705719 6.486624 5.042934 7.159893 3.465869 7.924362 6.597992 1.108036 2.834652 5.138171 5.271389 7.346229 6.459431 9.478686 2.568353 3.092488 5.843754 6.214276 7.518251 4.346878 8.751765 6.322761 6.807758 0.000000 4.101013 8.855299 4.731435 5.253348 9.254122 3.501287 2.193345 7.030405 6.490840 7.548624 7.119769 5.896150 8.235668 4.071823 8.878780 7.610052 1.105409 2.780197 5.209591 6.231870 8.494576 7.558269 10.634342 3.776405 2.517071 6.383956 6.593212 8.094973 5.542601 9.682491 7.405783 7.979097 1.786125 0.000000 2.704829 7.208091 4.193914 3.791403 8.267273 2.791709 2.200496 6.168623 4.948418 6.416120 5.804404 5.311517 7.439116 2.718606 7.719106 5.996623 1.103549 3.515942 4.750954 5.960703 7.935381 7.249015 9.658221 3.131689 2.487346 4.762010 5.408559 6.719286 4.258407 8.410996 5.725025 6.478905 1.796209 1.785888 0.000000 5.018287 8.918525 3.435381 5.182457 7.625930 2.851947 2.198455 5.481344 6.536456 6.523273 6.733250 4.091501 6.352372 4.318275 7.694208 7.579510 2.793611 1.108000 4.328993 3.792461 6.185976 4.990885 8.864278 2.657991 3.104295 6.913557 6.329170 7.828140 4.943600 8.694520 7.647091 7.531352 2.623853 3.098853 3.826003 0.000000 5.031175 9.635279 4.021653 5.938004 8.711123 3.510891 2.192354 6.445652 7.152547 7.314633 7.262625 5.065687 7.496078 4.761707 8.601684 8.404307 2.820725 1.105609 4.347449 5.030864 7.484902 6.339017 10.033197 3.828231 2.502375 7.296190 6.615937 8.294362 5.974012 9.552017 8.500820 8.539542 3.222886 2.595984 3.814812 1.786684 0.000000 4.703513 8.724766 2.657177 5.193824 7.148104 2.773066 2.201033 4.929348 6.299463 5.926946 6.115504 3.522781 5.904086 4.203498 7.143185 7.548129 3.519407 1.104636 3.037024 3.445728 5.874963 4.767921 8.438312 3.129197 2.556241 6.635934 5.507496 7.149189 5.082830 8.138072 7.843440 7.538003 3.835611 3.811541 4.373089 1.788796 1.792260 0.000000 2.467510 6.060092 2.154063 3.527335 5.854793 2.738334 3.204474 3.805363 3.804292 3.821033 3.258627 3.303057 5.202519 2.644580 5.163474 5.316799 4.440240 4.062512 1.108958 4.475365 6.031028 5.710547 7.294273 3.774659 2.649902 3.826080 2.265191 4.040259 3.999198 5.848516 5.877954 5.648228 5.170355 5.082710 4.400355 4.876953 4.706620 3.736819 0.000000 4.029473 6.407474 2.111001 4.229954 4.793812 3.443926 4.181011 2.923802 4.416246 3.251002 3.369425 2.556639 4.076206 3.763569 4.386618 5.730645 5.617100 4.537632 1.103005 3.584568 4.807392 4.592782 6.140507 4.197727 3.915762 4.797846 2.612767 4.101851 4.328783 5.191228 6.492040 5.749520 6.140006 6.303944 5.790682 5.187801 5.310438 3.831361 1.795421 0.000000 3.874427 7.584292 2.144368 4.713744 6.307050 3.034073 3.072788 4.171168 5.289149 4.724743 4.654946 3.218866 5.363602 3.761313 5.979214 6.722192 4.580818 3.194221 1.110165 3.907397 5.815342 5.182437 7.673082 3.919684 2.642531 5.490661 3.781306 5.500663 4.886724 6.830785 7.273423 6.850959 5.238315 5.032289 4.950329 4.070412 3.747378 2.486948 1.791467 1.787273 0.000000 5.576119 8.005790 2.609385 4.882479 5.258192 3.218392 3.819472 3.434510 5.931973 4.818128 5.621302 2.152442 3.874539 4.581957 5.689586 6.804756 4.963840 3.199976 3.664901 1.095376 3.445477 2.184610 6.342854 2.900472 4.505286 6.667376 5.436102 6.651228 4.285183 6.773076 7.209205 6.413623 4.800412 5.643825 5.674942 2.913911 4.172804 2.650203 4.629225 3.931822 3.748658 0.000000 8.028964 7.521198 5.431418 6.324461 2.854917 6.337397 7.587078 3.516190 6.660567 4.523245 6.014004 3.996631 2.194153 6.937887 4.176300 6.758932 8.607537 7.438893 6.269059 3.456098 1.095057 2.184778 2.895468 5.891846 8.164592 7.724266 6.464449 6.598708 5.458539 5.023902 7.426427 5.841346 8.320681 9.525430 8.975833 7.128637 8.477899 6.871686 7.093278 5.802132 6.853963 4.357222 0.000000 7.574473 8.621861 4.624394 6.275663 4.678627 5.361465 6.235574 3.958285 7.089178 5.381192 6.639300 3.467321 3.409618 6.454140 5.667416 7.546744 7.245763 5.667565 5.625341 2.180098 2.172001 1.095561 5.235688 4.815233 6.946061 8.042974 6.778141 7.507123 5.421011 6.704119 8.034266 6.821905 6.886848 7.997608 7.877623 5.192345 6.602772 5.116645 6.609282 5.487652 5.881159 2.506501 2.519135 0.000000 8.436314 6.174460 6.628101 6.420970 2.127357 7.392151 8.867102 4.156170 6.254179 4.320374 5.687804 5.289705 2.879962 7.441969 3.272544 5.819361 9.727881 9.137295 7.367907 5.376367 3.116719 4.477325 1.105982 7.008758 9.355887 7.321879 6.494801 5.895769 5.663457 3.592257 6.544438 4.781566 9.472919 10.767805 9.807843 8.915328 10.232287 8.697823 7.891341 6.818217 8.224287 6.428897 2.687396 5.068530 0.000000 8.368259 5.492329 6.921091 6.540738 2.101884 7.791090 9.288720 4.386630 5.982636 4.013605 5.179846 5.750334 3.421554 7.576092 2.658285 5.541666 10.217060 9.735034 7.359596 6.195140 4.180676 5.556888 1.101409 7.637530 9.589236 6.935405 6.014525 5.063346 6.012254 2.491490 6.438801 4.659241 10.132940 11.262141 10.162579 9.702500 10.810949 9.246043 7.720424 6.666039 8.289568 7.289100 3.995152 6.320131 1.789888 0.000000 8.658493 6.790265 6.598522 6.968760 2.127965 7.658530 9.055881 4.159404 6.695516 4.326499 5.730868 5.293651 2.893501 7.788947 3.275111 6.574311 10.138533 9.224261 7.030320 5.414255 3.173486 4.544514 1.105765 7.479840 9.392393 7.692797 6.346554 5.847581 6.331246 3.603892 7.471625 5.681233 10.039159 11.121288 10.271668 9.154984 10.274973 8.597469 7.621509 6.264479 7.799257 6.459437 2.762253 5.150915 1.795720 1.790443 0.000000 5.051162 0.990623 6.522239 4.049939 5.875200 6.417958 7.619462 5.683375 2.723581 4.408959 3.414244 6.552769 6.430974 5.038255 4.616633 2.020773 7.858826 8.935581 6.729286 7.810923 7.738098 8.331705 6.772784 6.669381 7.591800 2.576873 4.160928 2.953818 4.568698 4.213252 2.388466 2.875415 8.081918 8.824000 7.123808 9.215068 9.787955 9.007013 6.147225 6.725933 7.788404 8.557121 8.409825 9.378654 7.151233 6.424416 7.703234 0.000000 0.3513830 0.2278604 0.1551092 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= 272 274 274 274 275 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15941 LenP2D= 50399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.80004907693 -1013.83470240820 -0.034653331268 -1014.13288182515 -0.298179416944 -1014.09801517574 0.034866649406 -1014.24139481042 -0.143379634683 -1014.25180505829 -0.010410247864 -1014.25303433464 -0.001229276355 -1014.25342241369 -0.000388079047 -1014.25343707700 -0.000014663315 -1014.25349676911 -0.000059692105 -1014.25350150117 -0.000004732058 -1014.25349941563 0.000002085533 -1014.25350255363 -0.000003137996 -1014.25350261219 -0.000000058562 -1014.25350261428 -0.000000002086 -1014.25350261450 -0.000000000226 -1014.25350261453 -0.000000000030 -1014.25350261456 -0.000000000022 -1014.25350261 18 1.009913618857e+03 -6.516527316278e+03 2.415661011113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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. 1.39585271e+00 9.62636775e-01 3.95433535e-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 45 46 47 48 8 8 7 7 7 6 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 1 1 1 1 1 1 -0.050356933 -0.034064275 -0.044902422 0.020240807 -0.016602752 -0.011299888 0.001929469 0.027067293 -0.000519932 -0.002979902 0.007392373 -0.014741586 0.007820252 -0.006145422 0.000206706 -0.008587369 -0.014322584 0.005508738 0.002173292 -0.001261314 -0.006884816 0.010862754 0.006106388 0.004355352 -0.006386468 -0.008459264 0.011436118 0.000676170 -0.002376918 -0.002774654 -0.007567301 -0.006657234 -0.018632464 -0.004879375 -0.020690600 -0.008855170 0.002267502 -0.002746743 0.001378416 0.048296383 0.025744238 0.057920314 -0.002820414 0.017674454 0.004225204 -0.003114822 0.004847059 0.001367657 -0.005261168 -0.008833546 -0.002238069 -0.001317221 0.005151775 -0.003751561 0.001143949 -0.012221485 -0.005697516 0.001953579 0.010860022 0.002706882 0.015353258 -0.017789745 -0.000697854 -0.013656875 0.015299767 0.000214043 0.000858072 0.003255293 0.000764468 -0.000576356 -0.001211626 -0.007793163 0.002903655 0.000741623 0.007505781 0.005678921 0.006874820 0.007545923 0.001486369 -0.003010702 0.005420555 -0.001316546 0.000471585 0.003504780 -0.001831572 0.001618145 -0.000240615 0.005798442 -0.006830581 -0.001034141 -0.004287918 0.005568082 0.003241921 -0.004951669 0.004195751 0.002046743 0.004781228 0.002494550 0.007266396 -0.005370595 0.004546603 -0.000569732 0.000484877 -0.001638123 -0.000351064 0.003432676 0.000183235 0.007111091 -0.006139293 0.001950855 -0.000317575 -0.000120741 0.003725570 0.000791215 -0.000278044 0.001371268 -0.001103398 0.000381601 -0.000305041 0.000829288 0.000931854 0.002354896 -0.002928367 -0.004806700 0.002450694 -0.000623350 0.006293547 0.003882900 0.002588443 0.001180079 0.003890048 0.001381940 0.000185516 0.000082044 0.000362841 -0.003468361 0.000282648 -0.000739690 0.000272956 0.000253265 -0.000107767 -0.007311562 -0.005169289 -0.002876021 0.057920314 0.011364982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.27883382496 -1014.27883886649 -0.000005041527 -1014.27883867173 0.000000194757 -1014.27883890171 -0.000000229975 -1014.27883890743 -0.000000005722 -1014.27883890801 -0.000000000578 -1014.27883890820 -0.000000000193 -1014.27883890817 0.000000000029 -1014.27883891 8 1.009214094777e+03 -6.500838475564e+03 2.408187060176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763794 -18.725674 -14.051014 -14.011825 -13.995722 -9.984742 -9.946733 -9.943982 -9.937425 -9.936989 -9.936670 -9.935462 -9.928657 -9.908105 -9.907477 -9.906264 -9.902554 -9.902412 -9.896110 -9.893967 -9.893870 -9.873858 -9.871348 -0.937153 -0.928829 -0.908400 -0.847478 -0.833329 -0.764959 -0.738186 -0.719403 -0.698458 -0.675391 -0.657964 -0.647451 -0.637974 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C 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 H H H H H H -0.200073 -0.427368 -0.237313 -0.351898 -0.158879 -0.256190 -0.021572 -0.089414 -0.158272 0.343128 -0.523065 0.329492 0.251127 0.159407 -0.442287 -0.410862 -0.755245 -0.726982 -0.670190 -0.362244 -0.377200 -0.236003 -0.641060 0.228685 0.218267 0.250892 0.248895 0.218432 0.293176 0.292287 0.224524 0.228049 0.204682 0.212866 0.268525 0.210739 0.223207 0.206070 0.242347 0.238887 0.200367 0.234393 0.243047 0.223306 0.237353 0.236414 0.239151 0.338400 0.00000 -9.98474 -9.94673 -9.94398 -9.93743 -9.93699 -9.93667 -9.93546 -9.92866 -9.90810 -9.90748 -9.90626 -9.90255 -9.90241 -9.89611 -9.89397 -9.89387 -9.87386 -9.87135 -0.93715 -0.92883 -0.90840 -0.84748 -0.83333 -0.76496 -0.73819 -0.71940 -0.69846 -0.67539 -0.65796 -0.64745 -0.63797 -0.60833 -0.60402 -0.58568 -0.55695 -0.54827 -0.52983 -0.52292 -0.49824 -0.48718 -0.46738 -0.45566 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13250 0.85918 0.96964 0.86438 1.11299 1.23003 1.03748 0.34377 0.38738 0.33049 1.13237 0.85949 0.94730 0.90776 1.12667 1.06051 1.24571 0.39794 0.29882 0.46020 1.15909 0.83118 0.79369 0.78115 0.93819 1.23502 0.90867 0.11040 0.45641 0.04589 1.15923 0.83099 0.82679 0.74910 0.99183 1.03059 1.06904 0.16951 0.20119 0.32036 1.15914 0.83108 0.82290 0.69556 0.97184 1.00326 1.12308 0.05330 0.13371 0.36083 1.17441 0.81389 0.73111 0.63997 0.86316 0.84998 0.86738 0.07843 0.05663 0.15169 1.17432 0.81411 0.72418 0.55858 0.84879 0.85961 0.90971 0.05461 -0.01441 0.11788 1.17432 0.81368 0.74270 0.51905 0.90115 0.88773 0.82648 -0.00698 0.01274 0.20155 1.17440 0.81404 0.73462 0.57461 0.88976 0.83911 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1.17440 0.81413 0.75103 0.54026 0.90355 0.90438 0.80003 -0.02934 0.14184 0.23006 1.17422 0.81442 0.73478 0.70669 0.77466 0.96864 0.95605 0.08871 0.21384 0.20468 0.51516 0.24373 0.51470 0.25204 0.51167 0.23109 0.51429 0.23658 0.51021 0.26698 0.49707 0.19426 0.51335 0.20635 0.51335 0.26570 0.51582 0.25768 0.51069 0.29494 0.51088 0.27657 0.51027 0.23204 0.51053 0.29220 0.51101 0.27502 0.51039 0.25880 0.50955 0.24049 0.51174 0.25675 0.51316 0.26601 0.51441 0.23679 0.51564 0.24656 0.51592 0.26247 0.51010 0.25231 0.51080 0.25371 0.51005 0.24980 0.48979 0.17159 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 45 46 47 48 O O N N N C 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 H H H H H H -0.267856 -0.436772 -0.259675 -0.348635 -0.154688 -0.226660 -0.047388 -0.072421 -0.137725 0.347930 -0.549844 0.332406 0.266898 0.157279 -0.434229 -0.400758 -0.731716 -0.723890 -0.676039 -0.400646 -0.377530 -0.230327 -0.636688 0.241110 0.233262 0.257242 0.249126 0.222808 0.308671 0.280302 0.220945 0.226492 0.194376 0.212554 0.257696 0.197273 0.213971 0.230812 0.249958 0.231511 0.220830 0.248798 0.237792 0.221606 0.237594 0.235482 0.240151 0.338614 0.00000 1.58710299e+00 3.14676411e-01 4.39264263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0340 0.7998 1.1165 4.2614 -128.5507 -135.4569 -137.4381 -1.7101 -0.6070 2.7384 5.2645 -1.6417 -3.6229 -1.7101 -0.6070 2.7384 143.6950 -36.3903 -13.9048 -17.9222 40.7536 11.0256 -1.5291 -3.8370 -4.2486 16.1851 -4948.5200 -3190.8584 -746.4369 174.6125 61.5725 432.2182 15.5591 60.7627 -108.2378 -1574.2155 -1062.1891 -689.6167 -19.9379 9.8487 72.2713 0 -1014.2788389 7.277E-9 2.145E-5 3.9140625,-1.2205498,-2.6935127,-1.2714016,-0.4512866,2.0359042 C01[X(C18H25N3O2)] 1.587103 0.3146764 0.4392643 @ 0.000039710 0.000021106 0.000046958 0.000012983 0.000004323 0.000011398 0.000030161 -0.000055175 0.000095795 -0.000016404 -0.000009242 0.000001011 0.000008107 -0.000001066 -0.000011870 0.000030648 0.000118487 -0.000059788 -0.000010610 -0.000021842 0.000012286 0.000019019 0.000005553 -0.000016164 0.000003181 0.000021666 0.000000626 -0.000006509 0.000007924 -0.000008603 -0.000016771 0.000004570 0.000015610 -0.000037016 0.000036100 -0.000018279 -0.000009359 -0.000000721 0.000001524 -0.000023824 -0.000109831 -0.000074799 -0.000006159 -0.000000398 0.000027919 0.000000650 -0.000010000 -0.000006592 -0.000003793 -0.000011962 -0.000008984 0.000001505 0.000006100 -0.000007934 0.000006165 0.000007029 -0.000025596 -0.000016144 -0.000001947 0.000015592 0.000005137 -0.000001291 0.000020695 -0.000007685 -0.000002247 -0.000002283 0.000009919 0.000012266 -0.000007257 -0.000003586 -0.000008789 0.000001352 -0.000002549 -0.000005401 -0.000006812 0.000005453 0.000000856 0.000001248 0.000010602 0.000000815 -0.000008596 0.000007655 -0.000007869 0.000002824 0.000001365 -0.000002527 -0.000005030 0.000008157 0.000001460 0.000003743 0.000001839 0.000000820 0.000002653 0.000006825 -0.000004352 -0.000004565 -0.000005196 -0.000001586 0.000003054 -0.000000957 -0.000002737 -0.000002297 -0.000000326 0.000002098 -0.000005142 -0.000006514 -0.000008363 0.000001308 -0.000002790 -0.000002428 -0.000005060 0.000001870 -0.000004838 -0.000009814 -0.000012831 -0.000011533 -0.000007319 -0.000002385 0.000002591 0.000011252 -0.000006242 -0.000006950 0.000005745 -0.000003123 0.000004051 -0.000000369 -0.000001792 0.000008699 -0.000001335 -0.000003972 0.000004026 0.000006811 -0.000005532 0.000004639 0.000005189 -0.000002051 0.000005978 0.000005452 -0.000000232 0.000006743 0.000006529 0.000003402 0.000005195 -0.000002084 290.21149999999983 AuxInfo=1/0/N:17,18,23,19,22,21,20,11,15,16,7,10,9,13,12,8,6,14,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,23.1/rA:48O1ONNNCCC3CC3CC3C3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s4;s8;s9s10;s3s8;s5s8;s1s4s6;s5s10;s2s9;s7;s7;s3;s12;s13;s20s21;s5;s6;s7;s9;s11;s11;s4;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000188532 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:17,18,23,19,22,21,20,11,15,16,7,10,9,13,12,8,6,14,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,23.1/rA:48O1ONNNCCC3CC3CC3C3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s4;s8;s9s10;s3s8;s5s8;s1s4s6;s5s10;s2s9;s7;s7;s3;s12;s13;s20s21;s5;s6;s7;s9;s11;s11;s4;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23968.inp" -scrdir="/scratch/" chk=000188532-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 000188532 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 16 16 14 14 14 12 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 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 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 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| 0.000389 0.000071 0.053219 0.014917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.1584716446 280 652 280 85 85 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 48 48 48 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 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:17,18,23,19,22,21,20,11,15,16,7,10,9,13,12,8,6,14,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,23.1/rA:48O1ONNNCCC3CC3CC3C3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s4;s8;s9s10;s3s8;s5s8;s1s4s6;s5s10;s2s9;s7;s7;s3;s12;s13;s20s21;s5;s6;s7;s9;s11;s11;s4;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.178857 0.000000 3.166085 6.163829 0.000000 2.336191 3.783497 2.970269 0.000000 6.606170 4.986113 4.850954 4.852931 0.000000 2.482509 6.172466 1.490376 2.474967 5.767820 0.000000 2.944766 7.499120 2.555344 3.809548 7.239320 1.546877 0.000000 4.659276 5.006477 2.545153 3.235776 2.307280 3.535529 4.959889 0.000000 2.853981 2.493217 3.834290 1.481172 4.593250 3.727212 5.019696 3.472403 0.000000 4.419839 3.746756 3.310717 2.992237 2.302514 4.116259 5.567145 1.466062 2.578675 0.000000 3.434237 3.041521 3.501961 2.492925 3.741410 4.000367 5.315700 2.709424 1.569685 1.512478 0.000000 4.270143 5.994734 1.440008 3.275170 3.648724 2.530405 3.788450 1.441848 4.002943 2.696670 3.498893 0.000000 6.077066 5.610673 3.826582 4.429465 1.399779 4.795308 6.197469 1.449774 4.582585 2.336016 3.823701 2.471572 0.000000 1.272062 4.935750 2.382751 1.396939 5.730570 1.552703 2.584796 3.729374 2.472225 3.731301 3.115033 3.280368 5.087690 0.000000 5.747396 3.787468 4.599725 4.122838 1.398744 5.425504 6.908012 2.290580 3.518339 1.397468 2.553726 3.723616 2.268320 5.048344 0.000000 4.249562 1.471922 5.074669 2.472767 4.570205 4.915708 6.275165 4.133904 1.539837 3.162611 2.596676 4.924150 4.864209 3.759352 3.549230 0.000000 3.306969 7.835197 3.892944 4.184353 8.233669 2.534089 1.546951 6.051414 5.473966 6.542311 6.149713 4.991820 7.254994 3.070340 7.849879 6.554968 0.000000 4.423918 8.713801 3.025215 5.013505 7.636689 2.548201 1.544015 5.382935 6.253566 6.296177 6.342393 3.998955 6.419644 3.943459 7.557728 7.460882 2.551540 0.000000 3.233576 6.490953 1.473927 3.770788 5.393988 2.555293 3.114315 3.254170 4.234526 3.658262 3.552994 2.517470 4.555455 3.002676 4.952883 5.649944 4.551519 3.595459 0.000000 5.441873 7.188657 2.445038 4.412216 4.164597 3.288007 4.267438 2.451167 5.293488 3.891073 4.871350 1.415560 2.779706 4.385181 4.650186 6.057145 5.418701 3.989987 3.538890 0.000000 6.970771 6.905323 4.337196 5.361616 2.528398 5.263457 6.520622 2.524042 5.777610 3.697656 5.141553 2.901693 1.412239 5.888718 3.645489 6.046961 7.574579 6.431453 5.208590 2.457741 0.000000 6.674473 7.585189 3.773850 5.323717 3.750094 4.612679 5.659194 2.863068 6.050200 4.287850 5.549762 2.488618 2.407874 5.567036 4.633047 6.541752 6.726409 5.325033 4.775960 1.421443 1.407533 0.000000 8.044892 5.830520 6.259834 6.202969 1.463125 7.169801 8.638581 3.726110 5.881691 3.716337 5.079443 4.983710 2.542917 7.154684 2.554679 5.604353 9.608180 8.954096 6.803475 5.258231 3.117826 4.512308 0.000000 3.331917 6.319928 2.099557 2.627180 5.637609 1.107995 2.174754 3.557380 4.036406 4.322516 4.461932 2.558497 4.595240 2.196899 5.487143 4.945365 2.762402 2.804952 3.449982 2.973752 4.875004 4.157539 6.949523 0.000000 2.650089 7.571182 2.812331 4.120252 7.569588 2.157203 1.107915 5.284385 5.093574 5.709470 5.253739 4.217309 6.618071 2.755728 7.096100 6.489386 2.158190 2.176692 2.814648 4.885620 7.077030 6.303465 9.007505 3.072825 0.000000 2.481588 2.760101 4.351451 2.085108 5.617023 4.086557 5.136320 4.424379 1.106985 3.500495 2.180459 4.807256 5.615939 2.611069 4.457425 2.177710 5.455622 6.511615 4.511118 6.135386 6.814108 7.011129 6.902008 4.569421 5.029486 0.000000 2.901537 3.974064 3.054513 2.753047 4.443254 3.644138 4.756722 3.005968 2.169523 2.178814 1.104120 3.424059 4.296739 2.842480 3.380337 3.511514 5.715707 5.780874 2.726257 4.835705 5.512882 5.714306 5.832215 4.347100 4.508801 2.403456 0.000000 4.217397 2.645107 4.558993 3.427907 4.028301 5.082661 6.348545 3.551825 2.174056 2.149376 1.105834 4.507411 4.443230 4.095673 2.666381 2.782731 7.146927 7.403035 4.429436 5.853073 5.831923 6.411616 5.191794 5.558436 6.198311 2.513088 1.778950 0.000000 3.213834 4.100874 2.872617 1.025821 4.263343 2.523499 3.997852 2.709347 2.125947 2.795484 2.840719 2.770231 3.722257 2.060691 3.794092 2.706678 4.443178 4.960357 3.962668 3.728899 4.527448 4.496858 5.562977 2.296009 4.512976 2.984416 3.253926 3.814916 0.000000 6.287850 3.380667 5.546034 4.713767 2.171483 6.298017 7.773233 3.357951 3.813933 2.239995 2.915984 4.775468 3.298095 5.720474 1.089468 3.571989 8.647626 8.524570 5.782178 5.738161 4.626147 5.690294 2.839560 6.399484 7.896019 4.630571 3.825753 2.604197 4.514465 0.000000 4.378472 2.143892 5.559542 2.670511 5.476087 5.106005 6.354572 4.919024 2.176984 4.136012 3.546901 5.516755 5.656103 3.905213 4.575680 1.109298 6.369069 7.602029 6.254822 6.561198 6.716179 7.090943 6.467823 5.027755 6.643501 2.528147 4.331072 3.808804 2.937594 4.629856 0.000000 4.891680 2.044939 5.044295 2.790913 3.734661 5.039158 6.508923 3.644893 2.190558 2.823886 2.829996 4.586062 4.097846 4.164718 2.926833 1.103961 6.888242 7.526436 5.774403 5.571690 5.224036 5.845961 4.668054 4.895232 6.846462 3.100048 3.854674 3.095295 2.607017 3.033813 1.801674 0.000000 4.000716 7.971596 4.199296 4.301006 8.176887 2.800232 2.202107 6.099297 5.711578 6.705719 6.486624 5.042933 7.159893 3.465869 7.924362 6.597992 1.108037 2.834653 5.138171 5.271388 7.346229 6.459431 9.478686 2.568353 3.092489 5.843754 6.214276 7.518251 4.346878 8.751765 6.322761 6.807757 0.000000 4.101014 8.855299 4.731435 5.253348 9.254121 3.501287 2.193344 7.030406 6.490839 7.548624 7.119769 5.896149 8.235667 4.071822 8.878780 7.610052 1.105409 2.780197 5.209590 6.231869 8.494576 7.558268 10.634341 3.776405 2.517071 6.383956 6.593212 8.094973 5.542601 9.682491 7.405783 7.979096 1.786125 0.000000 2.704830 7.208091 4.193914 3.791403 8.267273 2.791709 2.200496 6.168624 4.948418 6.416121 5.804404 5.311517 7.439116 2.718607 7.719106 5.996624 1.103549 3.515942 4.750954 5.960703 7.935382 7.249015 9.658222 3.131689 2.487346 4.762010 5.408559 6.719286 4.258407 8.410997 5.725026 6.478905 1.796209 1.785887 0.000000 5.018287 8.918526 3.435381 5.182458 7.625930 2.851948 2.198455 5.481344 6.536457 6.523274 6.733250 4.091501 6.352373 4.318276 7.694209 7.579510 2.793611 1.107999 4.328992 3.792461 6.185976 4.990884 8.864279 2.657991 3.104295 6.913557 6.329170 7.828140 4.943601 8.694521 7.647091 7.531352 2.623853 3.098852 3.826003 0.000000 5.031175 9.635279 4.021652 5.938004 8.711122 3.510890 2.192354 6.445652 7.152547 7.314633 7.262624 5.065686 7.496078 4.761706 8.601684 8.404306 2.820725 1.105609 4.347448 5.030863 7.484902 6.339016 10.033197 3.828230 2.502375 7.296190 6.615936 8.294362 5.974011 9.552017 8.500820 8.539542 3.222886 2.595984 3.814812 1.786684 0.000000 4.703513 8.724766 2.657176 5.193823 7.148104 2.773066 2.201032 4.929348 6.299463 5.926946 6.115504 3.522781 5.904086 4.203497 7.143185 7.548129 3.519407 1.104635 3.037023 3.445728 5.874964 4.767921 8.438312 3.129197 2.556241 6.635934 5.507496 7.149189 5.082829 8.138072 7.843440 7.538003 3.835611 3.811541 4.373088 1.788796 1.792259 0.000000 2.467510 6.060092 2.154062 3.527335 5.854792 2.738333 3.204473 3.805363 3.804292 3.821032 3.258627 3.303056 5.202519 2.644580 5.163474 5.316798 4.440239 4.062512 1.108958 4.475365 6.031028 5.710546 7.294273 3.774658 2.649903 3.826080 2.265191 4.040260 3.999197 5.848515 5.877954 5.648228 5.170355 5.082710 4.400356 4.876953 4.706620 3.736819 0.000000 4.029473 6.407474 2.111001 4.229954 4.793812 3.443925 4.181011 2.923803 4.416246 3.251002 3.369425 2.556639 4.076206 3.763569 4.386618 5.730645 5.617100 4.537631 1.103005 3.584569 4.807393 4.592782 6.140508 4.197726 3.915762 4.797847 2.612767 4.101852 4.328783 5.191228 6.492040 5.749521 6.140006 6.303944 5.790682 5.187801 5.310438 3.831361 1.795421 0.000000 3.874427 7.584293 2.144369 4.713745 6.307051 3.034074 3.072788 4.171169 5.289150 4.724744 4.654947 3.218866 5.363603 3.761313 5.979215 6.722193 4.580818 3.194221 1.110165 3.907398 5.815343 5.182437 7.673083 3.919685 2.642531 5.490662 3.781306 5.500664 4.886725 6.830786 7.273423 6.850960 5.238316 5.032289 4.950330 4.070413 3.747377 2.486948 1.791467 1.787273 0.000000 5.576120 8.005790 2.609385 4.882479 5.258191 3.218393 3.819473 3.434510 5.931973 4.818128 5.621302 2.152442 3.874538 4.581958 5.689587 6.804756 4.963840 3.199976 3.664900 1.095375 3.445477 2.184610 6.342854 2.900472 4.505286 6.667376 5.436102 6.651228 4.285183 6.773076 7.209205 6.413623 4.800412 5.643825 5.674942 2.913912 4.172804 2.650203 4.629224 3.931822 3.748659 0.000000 8.028964 7.521198 5.431418 6.324461 2.854917 6.337398 7.587079 3.516189 6.660568 4.523246 6.014004 3.996631 2.194154 6.937887 4.176300 6.758932 8.607537 7.438892 6.269059 3.456099 1.095057 2.184778 2.895469 5.891846 8.164592 7.724267 6.464448 6.598708 5.458539 5.023903 7.426427 5.841347 8.320681 9.525429 8.975834 7.128637 8.477898 6.871686 7.093278 5.802133 6.853963 4.357222 0.000000 7.574473 8.621861 4.624394 6.275664 4.678627 5.361466 6.235575 3.958285 7.089179 5.381192 6.639300 3.467322 3.409618 6.454141 5.667417 7.546744 7.245764 5.667565 5.625341 2.180099 2.172001 1.095562 5.235689 4.815233 6.946062 8.042975 6.778142 7.507123 5.421011 6.704120 8.034267 6.821906 6.886848 7.997608 7.877624 5.192346 6.602772 5.116646 6.609282 5.487653 5.881160 2.506502 2.519135 0.000000 8.436314 6.174460 6.628100 6.420970 2.127356 7.392151 8.867102 4.156170 6.254179 4.320374 5.687803 5.289705 2.879962 7.441969 3.272544 5.819360 9.727881 9.137295 7.367907 5.376366 3.116719 4.477325 1.105982 7.008758 9.355887 7.321879 6.494801 5.895769 5.663457 3.592257 6.544437 4.781566 9.472918 10.767804 9.807843 8.915328 10.232286 8.697822 7.891340 6.818217 8.224287 6.428896 2.687396 5.068530 0.000000 8.368258 5.492329 6.921091 6.540738 2.101884 7.791090 9.288720 4.386630 5.982636 4.013605 5.179845 5.750335 3.421554 7.576092 2.658284 5.541665 10.217059 9.735033 7.359597 6.195141 4.180676 5.556888 1.101409 7.637529 9.589236 6.935406 6.014525 5.063346 6.012254 2.491490 6.438800 4.659241 10.132939 11.262141 10.162579 9.702501 10.810949 9.246043 7.720423 6.666040 8.289569 7.289100 3.995152 6.320131 1.789889 0.000000 8.658493 6.790265 6.598522 6.968760 2.127966 7.658531 9.055881 4.159404 6.695516 4.326499 5.730867 5.293651 2.893501 7.788947 3.275111 6.574311 10.138532 9.224260 7.030320 5.414256 3.173485 4.544513 1.105765 7.479840 9.392393 7.692797 6.346553 5.847580 6.331246 3.603892 7.471624 5.681234 10.039159 11.121287 10.271668 9.154984 10.274972 8.597469 7.621509 6.264479 7.799257 6.459436 2.762253 5.150914 1.795721 1.790444 0.000000 5.051162 0.990623 6.522239 4.049938 5.875200 6.417959 7.619462 5.683376 2.723580 4.408959 3.414244 6.552770 6.430975 5.038255 4.616633 2.020773 7.858825 8.935581 6.729286 7.810924 7.738098 8.331705 6.772784 6.669381 7.591800 2.576873 4.160927 2.953818 4.568698 4.213252 2.388467 2.875416 8.081918 8.823999 7.123809 9.215068 9.787954 9.007013 6.147225 6.725933 7.788405 8.557122 8.409825 9.378655 7.151234 6.424415 7.703234 0.000000 C18H25N3O2 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 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:17,18,23,19,22,21,20,11,15,16,7,10,9,13,12,8,6,14,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,23.1/rA:48O1ONNNCCC3CC3CC3C3C3C3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;;s4;s8;s9s10;s3s8;s5s8;s1s4s6;s5s10;s2s9;s7;s7;s3;s12;s13;s20s21;s5;s6;s7;s9;s11;s11;s4;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3513830 0.2278604 0.1551091 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= 17766 NPrTT= 89811 LenC2= 15941 LenP2D= 50399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 272 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.83854615780 -1013.82425113092 0.014295026884 -1014.10704710953 -0.282795978608 -1014.16018115550 -0.053134045974 -1014.27153556677 -0.111354411266 -1014.27630072974 -0.004765162975 -1014.27798809682 -0.001687367076 -1014.27832384786 -0.000335751043 -1014.27835339539 -0.000029547533 -1014.27876209263 -0.000408697242 -1014.27876578266 -0.000003690027 -1014.27876366730 0.000002115365 -1014.27876672317 -0.000003055868 -1014.27876684597 -0.000000122807 -1014.27876685588 -0.000000009909 -1014.27876685610 -0.000000000214 -1014.27876685619 -0.000000000089 -1014.27876685615 0.000000000031 -1014.27876686 18 1.009214433471e+03 -6.500838557422e+03 2.408186885450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652420 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= 800000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.35D+02 1.09D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.86D+02 2.58D+00. 144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 7.10D-01 5.21D-02. 144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.02D-04 8.57D-04. 86 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.04D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.53D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.26D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.863 0.275 241.868 -4.980 20.105 151.350 497.271 3.440 449.641 -25.593 71.216 280.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10127.600S 2017-10-25T13:51:48.000+02:00 -18.76380 -18.72568 -14.05103 -14.01180 -13.99571 -9.98474 -9.94674 -9.94398 -9.93743 -9.93700 -9.93665 -9.93546 -9.92867 -9.90812 -9.90747 -9.90627 -9.90257 -9.90242 -9.89611 -9.89397 -9.89386 -9.87385 -9.87135 -0.93715 -0.92883 -0.90841 -0.84747 -0.83332 -0.76497 -0.73819 -0.71940 -0.69845 -0.67539 -0.65797 -0.64746 -0.63797 -0.60833 -0.60402 -0.58568 -0.55695 -0.54828 -0.52983 -0.52292 -0.49824 -0.48718 -0.46739 -0.45566 -0.44737 -0.44329 -0.42867 -0.42471 -0.42275 -0.42101 -0.41080 -0.40396 -0.39301 -0.38117 -0.37679 -0.36760 -0.36194 -0.36109 -0.35582 -0.35045 -0.34837 -0.34290 -0.33398 -0.32922 -0.32792 -0.32496 -0.31802 -0.31079 -0.30357 -0.30094 -0.29275 -0.28611 -0.28226 -0.27668 -0.27323 -0.24213 -0.22599 -0.21372 -0.20233 -0.20020 -0.17923 -0.15387 -0.05065 -0.02621 -0.01248 0.01951 0.03218 0.06909 0.07238 0.07683 0.08208 0.09423 0.09536 0.09935 0.10649 0.10799 0.11700 0.11931 0.12327 0.12454 0.12958 0.13263 0.13983 0.14195 0.14646 0.15374 0.15420 0.15817 0.16064 0.16371 0.16531 0.17233 0.17425 0.18078 0.18803 0.19130 0.19344 0.19719 0.19851 0.20741 0.21151 0.21268 0.21493 0.22190 0.22811 0.23079 0.23949 0.24724 0.25016 0.25420 0.26123 0.27163 0.27632 0.28286 0.28741 0.29422 0.30019 0.30886 0.31425 0.31744 0.32578 0.33000 0.33532 0.33874 0.34464 0.34973 0.35826 0.36006 0.36465 0.37027 0.37342 0.38453 0.38525 0.38692 0.39176 0.39861 0.40446 0.40724 0.41478 0.42186 0.42532 0.43630 0.43997 0.44464 0.45266 0.46161 0.46930 0.47896 0.48214 0.48874 0.50337 0.50757 0.51500 0.52103 0.52846 0.53581 0.54852 0.55818 0.56826 0.57069 0.57348 0.59493 0.61381 0.61608 0.63265 0.65041 0.65427 0.66488 0.67604 0.68876 0.70552 0.71202 0.72837 0.74519 0.76979 0.78170 0.80627 0.82090 0.83385 0.84503 0.85104 0.86157 0.86857 0.87579 0.89576 0.91104 0.92331 0.92714 0.94086 0.94672 0.97055 0.98167 0.99110 0.99549 1.00719 1.02136 1.03164 1.03659 1.05161 1.06009 1.06184 1.06812 1.08260 1.09532 1.09889 1.11870 1.12461 1.12774 1.13186 1.14604 1.15765 1.17371 1.17655 1.18521 1.19074 1.19599 1.22461 1.22970 1.23864 1.27144 1.29331 1.31440 1.32290 1.35173 1.36282 1.37392 1.41460 1.46002 1.48569 1.52192 1.53020 1.66323 1.69848 1.79744 22.32438 22.47038 22.51929 22.53896 22.55376 22.56540 22.59143 22.61032 22.61852 22.63269 22.65221 22.66546 22.67929 22.69083 22.70052 22.72596 22.77771 22.81036 31.52172 31.53049 31.62162 41.47781 41.60811 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 45 46 47 48 O O N N N C 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 H H H H H H -0.267908 -0.436785 -0.259553 -0.348679 -0.154561 -0.226828 -0.047226 -0.072317 -0.137225 0.347768 -0.549632 0.332185 0.266713 0.157422 -0.434363 -0.400917 -0.731811 -0.723814 -0.676029 -0.400592 -0.377567 -0.230246 -0.636672 0.241125 0.233204 0.257039 0.249096 0.222737 0.308607 0.280413 0.220957 0.226481 0.194375 0.212560 0.257694 0.197237 0.213946 0.230798 0.249934 0.231496 0.220825 0.248870 0.237813 0.221584 0.237589 0.235476 0.240160 0.338622 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 O O N N N C C C C C C C C C C C C C C C C C C -0.267908 -0.098163 -0.259553 -0.040073 -0.154561 0.014297 0.185979 -0.072317 0.119813 0.347768 -0.077799 0.332185 0.266713 0.157422 -0.153950 0.046521 -0.067182 -0.081832 0.026225 -0.151722 -0.139754 -0.008662 0.076553 0.00000 1.45191113e+00 -7.18538486e-01 -4.33001308e-01 2.76863309e+02 2.74836206e-01 2.41867837e+02 -4.97973265e+00 2.01054688e+01 1.51349560e+02 -9.3254 -7.3759 -1.8774 -0.0006 -0.0004 0.0006 37.7878 53.1446 59.4063 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7449 53.1332 59.4053 80.8309 86.1219 87.2860 96.9859 113.3161 137.8979 140.0650 154.6350 176.0116 183.9832 189.6225 199.3285 219.6101 230.0270 237.3296 244.9224 258.6568 269.1804 289.9674 317.5936 321.2610 342.2403 356.0820 385.0669 406.0502 418.3059 422.4315 488.1460 514.3629 525.5316 541.4369 563.8106 579.8449 600.2007 639.4942 648.7216 655.0343 692.0527 712.1760 737.9759 751.7204 762.4208 792.6690 809.5196 830.1534 836.9453 869.2871 877.7706 889.5101 915.1966 922.5952 948.7225 957.2613 960.8280 975.7636 990.2270 1014.3365 1042.4848 1046.0095 1062.1223 1073.9381 1091.4642 1108.0522 1117.7838 1119.2487 1127.0615 1139.1864 1146.6125 1156.9049 1174.1427 1189.3079 1195.7618 1198.5800 1206.0165 1228.1458 1257.8783 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