Gaussian 09 GINC-KIMIK2035 CBGUSER 000051182 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:17,23,15,14,18,19,20,21,12,7,8,9,10,11,5,6,16,22,13,3,4,1,2/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,22.1/rA:51O1ONNCCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s12;s14;s13;s15;s16;s16;s18;s19;s2s20s21;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5567.inp" -scrdir="/scratch/" chk=000051182.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000051182 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 16 16 14 14 12 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 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 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 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 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 23 13 22 23 8 9 12 10 11 13 7 8 10 24 7 9 11 25 26 27 28 29 30 31 32 33 34 35 14 36 37 16 15 38 39 17 40 41 18 19 42 43 44 20 45 21 46 22 47 22 48 49 50 51 1.2298 1.361 1.4267 1.4701 1.4701 1.46 1.4673 1.4741 1.399 1.5286 1.5448 1.5394 1.097 1.5285 1.5449 1.5409 1.0969 1.0968 1.0966 1.0937 1.0981 1.0984 1.0972 1.0971 1.0955 1.0923 1.097 1.5277 1.0972 1.0978 1.467 1.529 1.0938 1.0973 1.5205 1.0963 1.0964 1.3925 1.3926 1.0945 1.0947 1.0946 1.395 1.0869 1.3949 1.0868 1.3948 1.0846 1.3948 1.0866 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 A99 A100 22 8 8 9 10 10 11 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 26 3 3 3 5 5 28 3 3 3 6 6 30 4 4 4 5 5 32 4 4 4 6 6 34 3 3 3 14 14 36 1 1 4 12 12 12 15 15 38 14 14 14 17 17 40 13 13 18 15 15 15 42 42 43 16 16 20 16 16 21 18 18 22 19 19 22 2 2 20 2 2 2 49 49 50 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 9 12 12 11 13 13 8 10 24 10 24 24 9 11 25 11 25 25 6 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 14 36 37 36 37 37 4 16 16 15 38 39 38 39 39 17 40 41 40 41 41 18 19 19 42 43 44 43 44 44 20 45 45 21 46 46 22 47 47 22 48 48 20 21 21 49 50 51 50 51 51 117.0782 112.1041 111.1867 111.1584 116.2643 118.8485 124.7226 109.225 109.1804 109.1414 112.4288 108.3978 108.4139 109.2014 109.4473 109.1767 112.2299 108.3395 108.3945 107.5159 110.453 110.7045 110.4632 110.6846 107.0485 112.7484 111.5601 110.5256 105.0642 108.9724 107.7092 112.6857 110.2046 109.4406 108.7411 108.5575 107.0388 112.9596 106.4524 110.3875 109.7807 110.0691 106.9582 112.7673 111.6229 106.2138 109.4717 109.6618 106.8783 110.3283 109.5857 111.0221 108.5476 109.9996 107.2749 125.8273 116.2032 117.9688 111.1872 112.1927 110.0379 105.7129 109.8851 107.6817 111.5131 109.8209 109.9408 109.0146 109.2214 107.2264 119.7983 119.8643 120.3374 110.2493 111.0054 111.0444 108.0646 108.0594 108.3096 119.8252 120.6667 119.508 119.8292 120.7214 119.4494 120.0067 116.1508 123.8425 120.0043 119.6491 120.3467 120.0066 119.9962 119.9972 111.5591 111.5527 107.1735 112.2662 106.9676 106.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 9 9 9 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 9 9 9 25 25 25 3 3 3 36 36 36 37 37 37 1 1 4 4 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 13 13 19 19 13 13 18 18 16 16 45 45 16 16 46 46 18 18 47 47 19 19 48 48 2 2 2 2 2 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 20 21 49 50 51 5 28 29 5 28 29 6 30 31 6 30 31 14 36 37 14 36 37 5 32 33 5 32 33 6 34 35 6 34 35 1 16 1 16 6 26 27 6 26 27 6 26 27 3 28 29 3 28 29 3 28 29 4 32 33 4 32 33 4 32 33 5 26 27 5 26 27 5 26 27 3 30 31 3 30 31 3 30 31 4 34 35 4 34 35 4 34 35 15 38 39 15 38 39 15 38 39 18 19 18 19 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 44 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 2 21 2 21 2 20 2 20 0.0008 -179.9123 63.2061 -63.2422 179.9839 -52.7207 -170.6708 69.516 -177.8376 64.2123 -55.6009 52.7962 -68.8656 173.6826 177.9287 56.2669 -61.185 -58.5967 -178.0601 63.6193 175.7583 56.2949 -62.0258 45.7892 -74.7637 169.5018 -138.6521 100.7951 -14.9394 -45.3717 -169.0986 74.7644 139.3619 15.635 -100.5021 0.0044 179.6818 175.1578 -5.1648 -60.5551 60.0405 178.4304 62.7518 -176.6526 -58.2627 -178.9049 -58.3093 60.0806 57.3124 179.015 -65.7939 -64.0442 57.6585 172.8496 176.1261 -62.1713 53.0198 -54.1778 64.4574 -178.0656 67.2042 -174.1606 -56.6836 -172.9753 -54.3401 63.1368 60.6503 -59.9388 -178.3227 -62.5669 176.844 58.4601 178.9365 58.3474 -60.0365 -57.4885 64.9991 -178.8781 64.0584 -173.454 -57.3312 -176.2973 -53.8097 62.3131 53.4934 178.4017 -64.6397 -67.9127 56.9956 173.9542 172.4751 -62.6166 54.3421 179.1334 60.9812 -58.8834 -60.7761 -178.9283 61.2071 56.3173 -61.8348 178.3006 -90.2901 89.6803 90.0014 -90.0282 178.5539 57.601 -60.1508 -59.4487 179.5984 61.8466 56.482 -64.471 177.7773 -179.7778 -60.0623 60.4882 -58.3553 61.3603 -178.0893 58.5094 178.2249 -61.2246 179.9743 -0.0592 0.0041 179.9706 -179.9678 0.0654 0.0024 -179.9645 -0.0092 179.9901 -179.9762 0.0231 -0.0037 179.9974 179.9636 -0.0353 -179.9052 0.0079 0.0956 -179.9913 179.9117 -0.0015 -0.0894 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16382 LenP2D= 50757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00363 0.00409 0.00490 0.00589 0.00664 0.00899 0.00924 0.01137 0.01189 0.01295 0.01338 0.01911 0.01962 0.02131 0.02147 0.02159 0.02162 0.02171 0.02182 0.02188 0.02209 0.02340 0.02873 0.03019 0.03563 0.03603 0.03625 0.03715 0.04149 0.04245 0.04467 0.04630 0.04793 0.04839 0.04881 0.04895 0.04921 0.05162 0.05451 0.05549 0.05562 0.05610 0.05626 0.05692 0.05795 0.06521 0.06835 0.06985 0.07365 0.08204 0.08243 0.08391 0.08762 0.09319 0.09353 0.09451 0.09575 0.09630 0.09732 0.09894 0.10076 0.10703 0.10747 0.12158 0.12234 0.13081 0.14682 0.15004 0.15698 0.15985 0.15999 0.16002 0.16002 0.16009 0.16024 0.16059 0.16197 0.16254 0.17287 0.17741 0.19296 0.21733 0.21924 0.22139 0.22242 0.22844 0.23282 0.24032 0.24710 0.24943 0.25840 0.26215 0.27283 0.27503 0.27679 0.28278 0.28894 0.29284 0.29776 0.30262 0.30952 0.31618 0.33644 0.33857 0.33915 0.33956 0.33984 0.34004 0.34011 0.34013 0.34030 0.34039 0.34060 0.34073 0.34081 0.34114 0.34162 0.34190 0.34202 0.34244 0.34262 0.34282 0.34302 0.34372 0.34418 0.34481 0.34670 0.34769 0.35129 0.35176 0.35235 0.35513 0.35619 0.36564 0.39304 0.40728 0.42401 0.43080 0.44012 0.45463 0.46518 0.46819 0.48494 0.52613 0.53891 0.87111 RFO step: Lambda=-2.02243250D-07. 1 2 3 0.00202887 0.00000236 0.00000000 0.00000235 0.00000218 0.00000218 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 R51 R52 R53 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 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-0.00019 -0.00024 0.00012 0.00009 0.00005 0.00029 0.00026 0.00022 0.00421 0.00384 0.00419 0.00382 0.00078 0.00079 0.00075 0.00077 0.00078 0.00074 0.00096 0.00097 0.00093 0.00012 0.00009 0.00015 0.00014 0.00011 0.00016 0.00013 0.00010 0.00015 0.00017 -0.00024 0.00051 0.00011 0.00021 0.00002 -0.00017 -0.00036 -0.00057 -0.00057 -0.00016 -0.00016 -0.00010 0.00003 0.00009 0.00022 0.00009 0.00029 0.00009 0.00029 0.00023 0.00004 0.00010 -0.00009 2.41694 2.65232 2.76836 2.80909 2.80184 2.80432 2.79245 2.79563 2.63008 2.92245 2.92994 2.92714 2.09416 2.92335 2.92174 2.93514 2.09423 2.09267 2.09325 2.08734 2.12566 2.12434 2.09428 2.10231 2.08348 2.07950 2.10537 2.91569 2.09611 2.12378 2.84546 2.92199 2.09375 2.09325 2.91722 2.09628 2.09729 2.67211 2.68778 2.08919 2.09006 2.09093 2.66743 2.06947 2.65591 2.07154 2.68026 2.06732 2.68035 2.06812 2.09257 2.09286 2.07845 2.05207 1.96948 1.96894 1.95054 2.02436 2.05976 2.18764 1.91106 1.90343 1.92036 1.98821 1.87184 1.86789 1.89269 1.90943 1.92087 1.99380 1.88077 1.86560 1.86110 1.93620 1.92854 1.92569 1.93606 1.87706 1.98046 1.89253 1.92876 1.90810 1.88133 1.86951 1.95493 1.94899 1.88834 1.88180 1.92474 1.86308 1.94789 1.92194 1.87108 1.89641 1.95705 1.86784 1.97966 1.90811 1.89315 1.93522 1.87437 1.86937 1.98869 1.87184 1.94220 1.89159 1.90574 1.85828 2.11566 2.09360 2.07305 1.95543 1.93010 1.89587 1.89610 1.91939 1.86485 1.96689 1.90673 1.90994 1.91022 1.91058 1.85620 2.08099 2.12059 2.07396 1.94554 1.93656 1.93725 1.88257 1.88146 1.87776 2.11439 2.07279 2.09587 2.10619 2.07129 2.10457 2.08213 2.08619 2.11477 2.09192 2.12192 2.06926 2.17405 2.01204 2.09704 1.94294 1.94362 1.83464 1.91202 1.91468 1.91454 0.01515 -3.11451 1.06363 -1.07569 3.13547 -0.86868 -2.99225 1.24676 -3.10000 1.05961 -0.98456 0.91509 -1.19761 3.04021 -3.12716 1.04332 -1.00204 -1.15279 3.03701 1.01111 2.88917 0.79578 -1.23011 0.83892 -1.26880 2.98826 -2.45580 1.71966 -0.30646 -0.80247 -2.97198 1.27835 2.50496 0.33545 -1.69741 -0.18003 2.91672 2.79268 -0.39376 -1.06086 1.03654 3.11673 1.12536 -3.06042 -0.98023 -3.11399 -1.01659 1.06360 0.95302 3.06788 -1.18883 -1.18339 0.93147 2.95795 3.03630 -1.13203 0.89446 -1.00233 1.12024 -3.10195 1.13826 -3.02236 -0.96136 -3.07917 -0.95660 1.10440 1.11039 -0.99376 -3.07202 -1.07452 3.10451 1.02625 -3.11940 1.05962 -1.01864 -1.05006 1.10102 3.12901 1.08426 -3.04784 -1.01986 -3.12888 -0.97779 1.05020 0.91671 3.07145 -1.17484 -1.20843 0.94630 2.98320 2.99611 -1.13234 0.90456 -2.98838 1.17675 -0.86453 -0.90616 -3.02421 1.21770 1.11137 -1.00668 -3.04796 -0.78401 2.22340 2.40184 -0.87393 -3.10500 1.05082 -0.97490 -0.96749 -3.09485 1.16261 1.06788 -1.05948 -3.08521 -3.13402 -1.03545 1.05154 -1.00864 1.08993 -3.10626 1.01943 3.11799 -1.07820 3.05226 -0.07154 0.04124 -3.08256 -3.03230 0.05845 -0.02436 3.06639 -0.02650 3.12949 3.09707 -0.03013 -0.00683 3.12102 -3.09660 0.03125 -3.13462 -0.00550 -0.00767 3.12145 -3.13099 0.02196 0.02392 -3.10631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.008919 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.996681e-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 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 23 13 22 23 8 9 12 10 11 13 7 8 10 24 7 9 11 25 26 27 28 29 30 31 32 33 34 35 14 36 37 16 15 38 39 17 40 41 18 19 42 43 44 20 45 21 46 22 47 22 48 49 50 51 1.279 1.4035 1.4649 1.4865 1.4827 1.484 1.4777 1.4793 1.3917 1.5465 1.5505 1.549 1.1082 1.547 1.5462 1.5532 1.1082 1.1074 1.1077 1.1045 1.1249 1.1241 1.1082 1.1125 1.1026 1.1004 1.1141 1.5429 1.1092 1.1239 1.5058 1.5462 1.1079 1.1077 1.5437 1.1093 1.1098 1.414 1.4223 1.1055 1.106 1.1065 1.4115 1.0951 1.4055 1.0962 1.4183 1.094 1.4183 1.0944 1.1073 1.1075 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A92 A93 A94 A95 A96 A97 A98 A99 A100 22 8 8 9 10 10 11 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 26 3 3 3 5 5 28 3 3 3 6 6 30 4 4 4 5 5 32 4 4 4 6 6 34 3 3 3 14 14 36 1 1 4 12 12 12 15 15 38 14 14 14 17 17 40 13 13 18 15 15 15 42 42 43 16 16 20 16 16 21 18 18 22 19 19 22 2 2 20 2 2 2 49 49 50 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 9 12 12 11 13 13 8 10 24 10 24 24 9 11 25 11 25 25 6 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 14 36 37 36 37 37 4 16 16 15 38 39 38 39 39 17 40 41 40 41 41 18 19 19 42 43 44 43 44 44 20 45 45 21 46 46 22 47 47 22 48 48 20 21 21 49 50 51 50 51 51 117.5606 112.8394 112.8298 111.7457 116.0069 118.0256 125.3301 109.4997 109.0547 110.0202 113.9246 107.2494 107.02 108.4516 109.4023 110.0528 114.2349 107.765 106.8837 106.6311 110.931 110.5008 110.3349 110.9295 107.5488 113.4706 108.4342 110.5076 109.3251 107.796 107.1162 112.0156 111.655 108.1869 107.8289 110.2835 106.7474 111.6105 110.1104 107.2028 108.6547 112.1365 107.0209 113.4227 109.3253 108.4741 110.8711 107.3989 107.1116 113.9571 107.2335 111.2875 108.3717 109.1992 106.4641 121.2211 119.9527 118.7762 112.0404 110.5875 108.633 108.6353 109.9707 106.8421 112.6926 109.2463 109.4317 109.4498 109.4699 106.3509 119.2397 121.49 118.8344 111.4719 110.9541 110.9947 107.8652 107.8011 107.5876 121.1427 118.7615 120.0875 120.6741 118.6802 120.5812 119.2962 119.5419 121.1566 119.8548 121.5815 118.5591 124.5525 115.2871 120.1568 111.3255 111.3592 105.1146 109.5447 109.7069 109.6991 -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|-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 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 23 23 22 22 22 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 9 9 9 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 9 9 9 25 25 25 3 3 3 36 36 36 37 37 37 1 1 4 4 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 13 13 19 19 13 13 18 18 16 16 45 45 16 16 46 46 18 18 47 47 19 19 48 2 2 2 2 2 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 22 22 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 20 21 49 50 51 5 28 29 5 28 29 6 30 31 6 30 31 14 36 37 14 36 37 5 32 33 5 32 33 6 34 35 6 34 35 1 16 1 16 6 26 27 6 26 27 6 26 27 3 28 29 3 28 29 3 28 29 4 32 33 4 32 33 4 32 33 5 26 27 5 26 27 5 26 27 3 30 31 3 30 31 3 30 31 4 34 35 4 34 35 4 34 35 15 38 39 15 38 39 15 38 39 18 19 18 19 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 44 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 2 21 2 21 2 20 2 0.8772 -178.4287 60.9398 -61.6276 179.652 -49.7747 -171.4442 71.4334 -177.6161 60.7145 -56.408 52.4207 -68.6353 174.1854 -179.1718 59.7722 -57.407 -66.0313 174.0392 57.9783 165.556 45.6265 -70.4344 48.0303 -72.729 171.1871 -140.6279 98.6128 -17.4711 -45.9431 -170.232 73.2867 143.4313 19.1424 -97.3389 -10.2738 167.1555 160.1803 -22.3904 -60.7828 59.3861 178.5729 64.4891 -175.342 -56.1553 -178.4176 -58.2486 60.9381 54.6163 175.7871 -68.1012 -67.7949 53.3758 169.4876 173.9725 -64.8568 51.255 -57.4099 64.1957 -177.7134 65.2454 -173.1491 -55.0581 -176.3907 -54.7851 63.3058 63.6063 -56.9458 -176.0245 -61.5839 177.864 58.7853 -178.7355 60.7124 -58.3663 -60.1487 63.0927 179.2965 62.144 -174.6147 -58.4109 -179.2574 -56.0161 60.1878 52.5129 175.959 -67.3311 -69.2587 54.1874 170.8974 171.6436 -64.9103 51.7996 -171.2122 67.4337 -49.5201 -51.9259 -173.28 69.7661 63.6604 -57.6937 -174.6476 -45.1622 127.1715 137.3751 -50.2913 -177.9482 60.1623 -55.9011 -55.4771 -177.3667 66.57 61.1301 -60.7594 -176.8228 -179.5728 -59.3322 60.2404 -57.7983 62.4422 -177.9851 58.4017 178.6422 -61.7851 174.8722 -4.0851 2.3336 -176.6236 -173.7495 3.3476 -1.3857 175.7115 -1.4856 179.3394 177.4579 -1.717 -0.3858 178.8197 -177.4276 1.7778 -179.6056 -0.3315 -0.4444 178.8297 -179.4054 1.2558 1.3652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.2154999999998 AuxInfo=1/0/N:17,23,15,14,18,19,20,21,12,7,8,9,10,11,5,6,16,22,13,3,4,1,2/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,22.1/rA:51O1ONNCCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s12;s14;s13;s15;s16;s16;s18;s19;s2s20s21;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3405470 0.1525583 0.1259258 -9.95638 -9.94575 -9.92530 -9.91627 -9.91276 -9.90895 -9.90654 -9.90593 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0.67760 -0.12721 -0.48513 -0.69171 0.41238 0.33212 -0.25202 0.25955 0.42897 -0.43294 0.05944 -0.64433 -0.04070 0.51677 0.70846 -0.19148 -0.03903 -0.11751 0.71215 -0.15206 -0.24203 -0.62786 0.22114 0.12259 -0.15009 -0.38528 -1.00052 -0.26491 0.47712 0.12937 -0.00373 -0.11632 -0.13348 -0.26214 -0.22571 -0.32426 -0.06608 0.05574 0.06333 0.03516 -0.00882 -0.11865 0.16740 -0.33202 0.48006 -1.51828 0.58902 0.23876 0.17182 -0.14291 0.30352 -0.21453 -0.37395 0.19357 -0.34651 -0.09985 -0.21609 -0.16662 -0.06070 -0.41307 -0.44601 0.51007 0.47043 -0.88914 0.51335 -0.62855 -1.15582 0.01508 0.35522 1.37841 0.45906 0.26438 -0.48883 -0.02764 0.31064 0.16227 -0.11597 -0.83524 0.21601 0.17039 0.15752 -0.35987 0.76695 0.18201 0.62416 -0.17766 0.17480 1.56796 -0.38722 -0.36161 -0.21240 0.06929 0.08879 0.18063 0.00654 -0.13873 -0.04531 -0.01541 -0.52724 -0.02453 -0.00726 -0.12308 -0.00055 -0.01016 -0.00462 -0.00668 -0.00811 0.00359 0.00397 0.00289 -0.00240 -0.00128 -0.02075 -0.00685 -0.00220 0.00102 -0.05458 0.06560 0.00062 -0.00127 -0.02203 0.00990 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 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 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.2686 2.8917 -3.9388 4.8937 -112.9457 -132.4105 -150.4757 4.0796 -0.9883 1.0374 18.9983 -0.4665 -18.5317 4.0796 -0.9883 1.0374 183.5065 35.4940 -27.9414 -0.5838 37.8948 4.2953 1.8142 13.7876 5.1594 -3.4764 -6676.8253 -3169.2913 -1297.6772 -69.6609 -55.9201 -101.9541 46.7842 5.7980 7.9207 -1911.6640 -1527.5994 -726.8544 15.6501 24.6087 -36.8662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:17,23,15,14,18,19,20,21,12,7,8,9,10,11,5,6,16,22,13,3,4,1,2/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,22.1/rA:51O1ONNCCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s12;s14;s13;s15;s16;s16;s18;s19;s2s20s21;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2947270 0.1680737 0.1298600 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= 278 279 279 279 280 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16462 LenP2D= 50983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 280 281 281 281 282 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -998.937732247718 -998.937840519550 -0.000108271832 -999.212213778237 -0.274373258687 -997.915515695692 1.296698082544 -999.277651797940 -1.362136102248 -999.395321753088 -0.117669955148 -999.401101447243 -0.005779694155 -999.401913167196 -0.000811719953 -999.402014257034 -0.000101089838 -999.402023933592 -0.000009676558 -999.401779569768 0.000244363824 -999.401779650852 -0.000000081084 -999.401780210775 -0.000000559923 -999.401780526940 -0.000000316165 -999.401780624675 -0.000000097736 -999.401780628359 -0.000000003683 -999.401780628659 -0.000000000300 -999.401780628648 0.000000000011 -999.401780628673 -0.000000000025 -999.401780629 19 9.957694954398e+02 -6.373035454002e+03 2.355156490464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05659650e-01 1.13768568e+00 -1.54964050e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 6 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 1 1 1 -0.028009298 -0.008470126 0.061827503 0.007150329 -0.029459398 -0.020074385 0.006875566 0.003830108 0.002899687 0.005059326 -0.014701781 0.009764801 0.003198732 -0.001720370 -0.006278186 -0.001889954 -0.004868504 0.002282761 -0.001934665 0.003371454 -0.001944485 0.008762909 0.012893413 0.011460306 0.008747193 0.006291675 0.004959695 -0.001762923 0.002014600 0.000283194 -0.000770966 -0.000001466 0.003192150 0.005057101 -0.003055342 0.015684333 -0.000627820 0.018322928 -0.045869433 -0.005434330 -0.011453777 -0.007706900 0.003838141 -0.001018871 0.001516328 -0.001820105 0.010919600 -0.011716256 -0.002237903 -0.005722942 0.000352442 0.003664676 0.002607243 0.000987448 0.000488522 -0.009965950 -0.005848036 -0.000002936 0.018316560 0.012215721 -0.006271866 -0.014981359 -0.006612082 0.000773253 0.012412629 0.007745342 0.018583545 -0.003234654 -0.006244657 -0.004836651 0.001556699 0.005167587 0.004202339 0.001553323 -0.005769553 -0.005416422 0.000561976 -0.004475216 0.002603881 0.006953781 0.001515839 -0.000718977 -0.008090159 0.002222365 -0.013959065 0.002629246 -0.007569554 -0.010195328 0.003519033 -0.012219096 0.003858745 -0.006261125 -0.001751694 -0.003374449 0.011126621 0.003837510 0.004207357 -0.005957264 0.003567752 0.004364926 -0.006252231 0.002012400 0.003002720 0.011234196 -0.004450018 0.005552962 -0.002039815 -0.003878276 -0.013121054 0.000325668 -0.009859354 -0.002973136 0.006287428 0.003620481 0.005187434 0.001255971 0.003361250 0.004753992 -0.004130438 -0.005834968 -0.005251247 0.001550653 -0.006025321 -0.003384321 -0.007248627 0.000703731 0.004818902 -0.001228117 0.004990700 -0.004855481 0.003104143 0.004921000 -0.000884323 0.005023464 0.003096615 -0.005677892 -0.001156363 -0.000161834 0.006744481 -0.000925624 -0.001854779 0.002673347 -0.004780020 -0.003207584 0.000976774 0.005246877 0.007621182 -0.000440231 0.009333480 0.001059582 0.000704189 -0.005518449 -0.003518039 0.061827503 0.009656757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -999.428826926288 -999.429046467167 -0.000219540879 -999.429043014392 0.000003452775 -999.429047496886 -0.000004482494 -999.428957697870 0.000089799016 -999.428957978033 -0.000000280163 -999.428958147118 -0.000000169085 -999.428958601153 -0.000000454035 -999.428958697636 -0.000000096483 -999.428958701136 -0.000000003501 -999.428958701490 -0.000000000354 -999.428958701520 -0.000000000030 -999.428958701524 -0.000000000004 -999.428958702 13 9.943290398641e+02 -6.343943370541e+03 2.341527006925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V -18.792442 -18.709834 -14.014748 -13.986310 -9.977970 -9.963930 -9.950885 -9.928993 -9.920382 -9.917989 -9.916516 -9.914958 -9.910819 -9.907750 -9.904792 -9.904615 -9.904236 -9.902639 -9.900828 -9.897310 -9.888516 -9.883906 -9.876803 -0.967621 -0.922694 -0.850514 -0.830977 -0.773662 -0.738853 -0.711323 -0.706183 -0.689768 -0.676390 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PT11224.800S 2017-05-16T05:09:17.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 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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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13252 0.85920 0.96950 0.87446 1.20085 1.15108 1.02225 0.44180 0.41412 0.22889 1.13233 0.85936 0.94548 0.90136 0.98533 1.21749 1.22579 0.16474 0.41243 0.42281 1.15938 0.83086 0.82670 0.77051 1.12478 0.89943 0.98865 0.27350 0.06111 0.14389 1.15920 0.83107 0.82053 0.69500 0.99974 1.10814 0.96844 0.15143 0.29150 0.08070 1.17431 0.81408 0.71916 0.60069 0.88457 0.86503 0.87068 0.08169 0.02386 0.06576 1.17431 0.81408 0.72004 0.59046 0.85691 0.86950 0.89311 0.01963 0.04260 0.11286 1.17429 0.81419 0.72040 0.64010 0.88969 0.89517 0.87665 0.17598 0.18812 0.11622 1.17433 0.81417 0.72819 0.65761 0.85527 0.87390 0.90056 0.14567 0.07484 0.15538 1.17435 0.81415 0.72887 0.64443 0.92109 0.87319 0.83153 0.21757 0.09680 0.11919 1.17430 0.81420 0.72999 0.65272 0.79449 0.93171 0.91570 0.04761 0.22321 0.14387 1.17431 0.81419 0.72873 0.67015 0.92132 0.93389 0.78228 0.14554 0.19764 0.06157 1.17436 0.81416 0.73275 0.62354 0.92220 0.80203 0.89805 0.21400 0.01982 0.12513 1.17450 0.81399 0.78635 0.26683 0.84288 0.79506 0.85975 0.14492 0.14282 0.04223 1.17429 0.81420 0.72454 0.62093 0.92655 0.85881 0.87491 0.20421 0.05730 0.12217 1.17430 0.81428 0.72319 0.61260 0.91589 0.85543 0.87850 0.17972 0.07142 0.12224 1.17432 0.81393 0.75077 0.45092 0.90279 0.84925 0.86385 -0.10847 0.04179 0.00422 1.17426 0.81436 0.72490 0.68562 0.91843 0.89906 0.88233 0.23392 0.19509 0.16671 1.17440 0.81397 0.75224 0.58053 0.90691 0.83365 0.86307 0.06272 0.21800 0.18846 1.17439 0.81389 0.75356 0.55960 0.94594 0.83079 0.83513 0.17514 0.10141 0.14146 1.17431 0.81412 0.74507 0.53313 0.93429 0.84717 0.85766 0.15667 0.14923 0.14402 1.17434 0.81409 0.74762 0.54480 0.89405 0.86678 0.86974 0.03063 0.20996 0.22128 1.17449 0.81402 0.77750 0.32286 0.85975 0.80703 0.85590 -0.09706 0.09485 0.06589 1.17435 0.81432 0.74832 0.68696 0.71780 0.97138 0.94580 0.07612 0.20894 0.19410 0.51581 0.27875 0.51590 0.28121 0.51444 0.26562 0.51475 0.27033 0.51765 0.26547 0.51075 0.31519 0.51109 0.30642 0.51717 0.26843 0.51327 0.27448 0.50817 0.23096 0.51482 0.23595 0.51355 0.26589 0.51603 0.28952 0.51079 0.31306 0.51565 0.28583 0.51073 0.27060 0.51405 0.29256 0.51389 0.29671 0.51145 0.27390 0.51050 0.27191 0.51081 0.28076 0.51307 0.22846 0.51292 0.19476 0.51561 0.24413 0.51218 0.23760 0.51153 0.26477 0.51177 0.26749 0.51312 0.24237 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 49 50 51 O O N N C 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 H H H -0.294667 -0.267120 -0.078822 -0.105747 -0.099816 -0.093510 -0.490793 -0.379924 -0.421155 -0.427778 -0.429606 -0.326035 0.130658 -0.377914 -0.347568 0.256633 -0.694691 -0.393963 -0.331318 -0.355669 -0.373295 0.324780 -0.538075 0.205439 0.202898 0.219936 0.214916 0.216885 0.174063 0.182487 0.214391 0.212257 0.260862 0.249231 0.220566 0.194451 0.176147 0.198517 0.218673 0.193388 0.189408 0.214649 0.217589 0.208432 0.258472 0.292319 0.240256 0.250220 0.223709 0.220733 0.244504 0.00000 -1.03996423e-01 3.29491735e-01 -1.42400903e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2643 0.8375 -3.6195 3.7245 -110.1680 -133.1987 -150.3510 -6.1834 2.5037 -4.3290 21.0712 -1.9595 -19.1118 -6.1834 2.5037 -4.3290 208.7473 8.0114 -20.3686 10.4621 -29.8253 30.8744 6.5510 -12.0843 0.1777 -4.9810 -5725.1446 -3848.2240 -1381.0109 11.2168 -43.4017 275.8129 -16.9032 -88.1172 -71.7436 -1726.5630 -1361.5328 -875.1625 4.6780 -24.8435 99.3803 0 -999.4289587 3.736E-9 2.892E-5 15.6659363,-1.4568122,-14.2091241,-4.597185,1.8614339,-3.2185272 C01 [X(C19H28N2O2)] -0.1039964 0.3294917 -1.424009 @ 0.000042989 0.000025183 -0.000117043 -0.000004639 -0.000013526 -0.000004987 0.000013944 0.000000889 0.000002256 0.000030670 -0.000083212 -0.000029187 -0.000015692 0.000032826 0.000022817 0.000017646 0.000007216 0.000001020 -0.000005842 -0.000041500 -0.000007005 0.000014085 -0.000033635 -0.000029087 -0.000019588 -0.000012719 0.000042111 -0.000002489 0.000013230 0.000014000 -0.000030546 0.000008788 -0.000016513 0.000017701 0.000037413 -0.000010578 -0.000050764 -0.000038253 0.000181480 0.000015488 0.000016322 0.000027168 0.000002600 0.000003699 -0.000014760 0.000040927 0.000051145 -0.000006544 0.000000334 0.000003893 -0.000006164 -0.000104840 -0.000004668 0.000044675 -0.000003191 -0.000025981 -0.000030010 0.000051308 -0.000059352 -0.000080448 -0.000033114 0.000009303 -0.000001845 0.000051686 0.000013839 0.000055064 0.000011857 0.000013523 -0.000014817 0.000001717 -0.000007932 0.000022178 -0.000009563 -0.000012112 -0.000030866 -0.000007655 0.000003807 0.000003200 0.000001097 0.000001769 0.000003989 -0.000003519 -0.000014431 0.000017846 -0.000005267 0.000010220 0.000013457 0.000002370 0.000031452 -0.000014728 0.000010708 0.000013752 -0.000009345 -0.000006756 0.000004240 -0.000000715 0.000001852 -0.000001311 -0.000017307 -0.000000240 0.000011905 0.000022300 -0.000006402 0.000011458 -0.000006580 -0.000001561 -0.000017316 -0.000020038 -0.000000461 0.000013138 0.000033196 -0.000024270 0.000007351 0.000019131 0.000003999 0.000008756 -0.000022555 0.000005123 -0.000006958 0.000003229 -0.000004917 0.000000615 -0.000002242 0.000001448 -0.000006180 -0.000000278 0.000005224 -0.000007220 0.000005288 -0.000003873 -0.000006921 0.000008062 0.000020129 -0.000000954 -0.000003220 -0.000002730 0.000027057 0.000003572 -0.000016211 0.000029189 0.000003412 -0.000009669 0.000003189 -0.000010200 -0.000006539 -0.000009639 -0.000014208 0.000003193 -0.000006566 -0.000016027 0.000012240 -0.000004783 -0.000012154 288.2154999999998 AuxInfo=1/0/N:17,23,15,14,18,19,20,21,12,7,8,9,10,11,5,6,16,22,13,3,4,1,2/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,22.1/rA:51O1ONNCCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s12;s14;s13;s15;s16;s16;s18;s19;s2s20s21;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000051182 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:17,23,15,14,18,19,20,21,12,7,8,9,10,11,5,6,16,22,13,3,4,1,2/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,22.1/rA:51O1ONNCCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s12;s14;s13;s15;s16;s16;s18;s19;s2s20s21;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6607.inp" -scrdir="/scratch/" chk=000051182-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 000051182 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 16 16 14 14 12 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 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 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 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| 0.000489 0.000087 0.074470 0.024250 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.836393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2008.6584086009 286 664 286 86 86 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 51 51 51 1.00e+00 60 F C19H28N2O2 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 0 0 0 288.2154999999998 AuxInfo=1/0/N:17,23,15,14,18,19,20,21,12,7,8,9,10,11,5,6,16,22,13,3,4,1,2/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,22.1/rA:51O1ONNCCCCCCCCC3CCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s12;s14;s13;s15;s16;s16;s18;s19;s2s20s21;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2947270 0.1680737 0.1298600 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= 18915 NPrTT= 94962 LenC2= 16462 LenP2D= 50983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 281 281 282 282 282 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -998.994822455281 -998.921512974267 0.073309481014 -999.191806067233 -0.270293092967 -998.274063090657 0.917742976576 -999.361719562118 -1.087656471461 -999.419843670687 -0.058124108570 -999.428298972077 -0.008455301389 -999.428695594967 -0.000396622890 -999.428808007167 -0.000112412200 -999.428815601608 -0.000007594442 -999.429003963723 -0.000188362115 -999.429004050445 -0.000000086722 -999.429004414434 -0.000000363989 -999.429004717439 -0.000000303005 -999.429004801305 -0.000000083865 -999.429004802939 -0.000000001635 -999.429004803168 -0.000000000228 -999.429004803134 0.000000000033 -999.429004803197 -0.000000000063 -999.429004803 19 9.943287890553e+02 -6.343943384070e+03 2.341527181611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037031. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.98D+02 7.38D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.40D+02 2.91D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.19D-01 5.78D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.34D-04 1.02D-03. 77 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.01D-08 9.43D-06. 6 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.02D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 7.75D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 698 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.651 -23.425 207.154 1.146 -14.388 190.348 443.615 -40.413 328.870 3.092 -55.050 378.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6619S 2017-05-16T05:37:16.000+02:00 -18.79243 -18.70983 -14.01475 -13.98633 -9.97796 -9.96393 -9.95088 -9.92899 -9.92040 -9.91798 -9.91651 -9.91496 -9.91083 -9.90775 -9.90479 -9.90461 -9.90423 -9.90263 -9.90082 -9.89731 -9.88852 -9.88391 -9.87681 -0.96761 -0.92269 -0.85052 -0.83098 -0.77366 -0.73886 -0.71132 -0.70619 -0.68976 -0.67639 -0.64487 -0.64033 -0.63232 -0.60783 -0.58512 -0.55714 -0.54855 -0.54316 -0.53411 -0.51140 -0.49786 -0.47844 -0.47199 -0.45512 -0.43185 -0.42694 -0.42127 -0.41338 -0.41219 -0.40954 -0.39724 -0.39400 -0.39147 -0.38777 -0.37935 -0.37432 -0.37017 -0.36718 -0.36276 -0.35564 -0.34879 -0.34063 -0.33309 -0.33178 -0.32209 -0.31715 -0.31115 -0.30402 -0.30179 -0.30009 -0.29148 -0.28617 -0.28407 -0.27770 -0.27494 -0.27236 -0.26646 -0.26426 -0.22511 -0.19853 -0.19217 -0.17631 -0.15498 -0.04368 -0.03568 0.01264 0.04404 0.06360 0.07729 0.08484 0.09166 0.09292 0.09612 0.09998 0.10285 0.10653 0.10988 0.11352 0.11812 0.12046 0.12905 0.13627 0.14420 0.14799 0.15069 0.15462 0.15553 0.15763 0.16023 0.16435 0.16837 0.16879 0.17182 0.17513 0.17607 0.18040 0.18454 0.18923 0.19293 0.19486 0.19922 0.20289 0.20867 0.21267 0.21419 0.21714 0.22516 0.22727 0.23145 0.23607 0.24320 0.24835 0.25412 0.26128 0.26393 0.27130 0.27347 0.28127 0.28371 0.29379 0.29611 0.29709 0.30285 0.30745 0.30807 0.31665 0.32045 0.32371 0.33540 0.34522 0.35045 0.35107 0.35548 0.36048 0.36548 0.37375 0.38272 0.38878 0.38928 0.39702 0.40203 0.40677 0.41624 0.42078 0.42629 0.42993 0.43661 0.44145 0.44353 0.44776 0.45178 0.46263 0.47028 0.47316 0.48076 0.48572 0.49316 0.49672 0.51027 0.52510 0.53259 0.53804 0.54394 0.54823 0.56240 0.58091 0.58733 0.59722 0.61165 0.62567 0.63366 0.65296 0.65780 0.67830 0.70972 0.72235 0.72892 0.75914 0.77090 0.78118 0.79653 0.79797 0.81712 0.83842 0.84960 0.86116 0.87191 0.87872 0.88885 0.92133 0.92522 0.93150 0.94101 0.95111 0.96530 0.97225 0.97451 0.98862 1.00897 1.01808 1.02191 1.02618 1.03988 1.04455 1.04684 1.05538 1.05953 1.06929 1.08586 1.08915 1.09391 1.10178 1.10732 1.11525 1.12606 1.15179 1.15881 1.16457 1.17611 1.18232 1.19174 1.19584 1.20856 1.22977 1.23985 1.25987 1.28228 1.29004 1.30919 1.34659 1.38964 1.41081 1.42831 1.45745 1.51734 1.53484 1.57682 1.63147 1.72121 1.79295 22.30437 22.47229 22.51177 22.52132 22.52960 22.55718 22.58070 22.58576 22.60114 22.61154 22.63674 22.65650 22.65906 22.66314 22.68032 22.68405 22.69364 22.73230 22.79995 31.53412 31.56758 41.55824 41.58982 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 49 50 51 O O N N C 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 H H H -0.294660 -0.267146 -0.078942 -0.105728 -0.099946 -0.093576 -0.490486 -0.379529 -0.421487 -0.427755 -0.429648 -0.325938 0.130631 -0.377969 -0.347635 0.256762 -0.694628 -0.393932 -0.331480 -0.355862 -0.373165 0.324849 -0.538125 0.205476 0.202917 0.219915 0.214854 0.216817 0.173938 0.182603 0.214429 0.212250 0.260856 0.249246 0.220554 0.194447 0.176148 0.198537 0.218688 0.193407 0.189434 0.214638 0.217581 0.208413 0.258443 0.292367 0.240304 0.250167 0.223728 0.220734 0.244504 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 C C C C C C C C C C C C C C C C C C C -0.294660 -0.267146 -0.078942 -0.105728 0.105530 0.109341 -0.055716 0.011225 -0.024455 0.045351 0.040152 0.044658 0.130631 0.039256 0.035206 0.256762 -0.053996 -0.135489 -0.039113 -0.115559 -0.122998 0.324849 0.150841 0.00000 1.97070373e-01 -2.40707023e-01 -1.43224401e+00 2.79651087e+02 -2.34249306e+01 2.07153951e+02 1.14616758e+00 -1.43882983e+01 1.90347610e+02 -0.0004 0.0008 0.0010 2.8572 8.0843 9.2764 15.9251 28.1324 34.5384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8235 27.9933 34.2152 44.6636 57.9983 73.1398 81.5542 93.4450 113.0647 135.0937 153.4586 175.9300 198.4403 226.5807 227.9528 245.1154 259.6782 273.5913 284.1483 298.4374 306.9188 317.0440 344.3707 362.8379 390.1054 397.5812 420.5511 435.6776 451.4249 461.8601 493.9144 531.0541 561.3222 580.6346 625.0231 662.9264 672.7994 695.3037 736.2366 744.8233 753.2528 776.6589 793.0485 806.5795 819.0656 823.6234 848.3955 882.4751 897.4345 901.2549 915.5259 918.6602 938.3389 950.7853 965.7501 977.4190 983.6376 988.5674 991.0546 998.9461 1008.4840 1028.2549 1071.2531 1079.9874 1081.1788 1100.4597 1108.6393 1112.4675 1113.2770 1118.9089 1126.6429 1143.3736 1148.1333 1155.0569 1157.5053 1177.5541 1195.5420 1214.8220 1227.8321 1235.7635 1245.1449 1252.7195 1259.6857 1276.3889 1286.1102 1293.9370 1298.2152 1300.6685 1318.6565 1322.5714 1328.8529 1338.5588 1344.8234 1353.3121 1354.7584 1365.7041 1368.4298 1377.9569 1389.3546 1395.3071 1409.3144 1416.5775 1437.4954 1459.7787 1463.6718 1467.8411 1468.2427 1469.2972 1472.5873 1474.7807 1476.3620 1477.0979 1480.7689 1486.6771 1491.1580 1499.5709 1540.3799 1577.9287 1618.4023 2799.2531 2806.5044 2823.8303 2918.4779 2937.6895 2960.6892 2962.4141 2973.2346 2973.5026 2977.3080 2988.8076 2992.4391 3000.5366 3005.6993 3006.9067 3033.8651 3037.0683 3045.7704 3048.7387 3070.0173 3072.3253 3073.8839 3087.5547 3125.3576 3130.1720 3144.6835 3161.0331 3167.3334 3.9165 5.2934 2.1360 2.9606 3.1276 5.0112 3.1795 3.2067 2.7359 3.1799 3.1638 3.5212 2.8968 2.1415 1.1552 2.1285 2.0220 3.3835 3.5086 4.7728 3.2730 4.0750 2.2497 2.9003 3.0537 1.9881 2.8949 2.4470 2.8344 3.6526 3.8499 3.3849 3.9689 4.4153 6.7879 4.7774 4.7460 5.5677 1.0802 4.6583 4.3603 4.8544 1.2436 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