Gaussian 09 GINC-KIMIK2073 CBGUSER 000217578 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:21,24,8,17,18,22,23,5,6,9,15,16,19,20,10,3,4,7,12,14,11,13,2,1/E:(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,24.1/rA:51O1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s9;s10;s11;s1s11;s13;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18485.inp" -scrdir="/scratch/" chk=000217578.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 000217578 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 14 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 13 3 4 7 5 25 26 6 27 28 8 29 30 8 31 32 9 33 34 35 36 10 37 38 11 39 40 12 13 41 15 16 14 19 20 17 42 18 43 21 44 21 45 22 46 23 47 48 24 49 24 50 51 1.211 1.5016 1.501 1.5017 1.5382 1.1116 1.111 1.5376 1.1113 1.1121 1.5337 1.1045 1.1087 1.5338 1.1086 1.1045 1.5392 1.1109 1.1119 1.1062 1.1053 1.5318 1.1079 1.1086 1.542 1.1077 1.1107 1.512 1.5348 1.1209 1.4028 1.4035 1.4971 1.4013 1.4026 1.3979 1.0883 1.3964 1.0927 1.3981 1.0889 1.399 1.0892 1.3975 1.0914 1.3974 1.0917 1.088 1.3992 1.0888 1.3987 1.0888 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 8 8 29 4 4 4 8 8 31 2 2 2 9 9 33 5 5 5 6 6 35 7 7 7 10 10 37 9 9 9 11 11 39 10 10 10 12 12 13 11 11 15 1 1 11 13 13 19 12 12 17 12 12 18 15 15 21 16 16 21 14 14 22 14 14 23 17 17 18 19 19 24 20 20 24 22 22 23 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 7 5 25 26 25 26 26 6 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 6 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 13 41 13 41 41 15 16 16 11 14 14 19 20 20 17 42 42 18 43 43 21 44 44 21 45 45 22 46 46 23 47 47 18 48 48 24 49 49 24 50 50 23 51 51 110.7904 110.4 110.8445 109.8212 107.7413 112.786 109.3314 109.8637 107.1955 109.8975 112.7101 107.7336 109.9251 109.5623 106.9114 111.1336 109.6894 109.2097 110.5932 109.5422 106.5567 111.0237 109.2742 109.7106 109.5757 110.5916 106.555 108.8443 113.177 108.7672 110.275 109.1704 106.5177 109.8313 110.1896 110.1885 110.1709 110.2045 106.2008 110.8994 109.9322 109.1514 110.2316 110.8753 105.6146 111.738 110.244 110.1569 109.1851 109.2315 106.1205 110.2905 110.4034 108.2259 109.5738 109.6776 108.6361 119.7305 120.594 119.6707 122.1832 121.5597 116.2502 121.3187 118.6357 120.0332 119.9996 120.2966 119.7017 120.0693 119.7573 120.1732 120.2473 119.7905 119.9621 120.2099 119.7906 119.9995 119.8338 120.2749 119.8862 119.9498 119.6327 120.4158 119.8027 120.1163 120.081 120.1044 119.8956 119.9999 119.9693 119.938 120.0914 120.0999 119.94 119.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 13 13 41 41 10 10 12 12 41 41 11 11 16 16 11 11 15 15 1 1 11 11 13 13 20 20 13 13 19 19 12 12 42 42 12 12 43 43 15 15 44 44 16 16 45 45 14 14 46 46 14 14 47 47 19 19 49 49 20 20 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 25 26 5 25 26 6 27 28 6 27 28 9 33 34 9 33 34 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 6 35 36 6 35 36 6 35 36 5 35 36 5 35 36 5 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 13 41 12 13 41 12 13 41 15 16 15 16 15 16 1 14 1 14 1 14 17 42 17 42 18 43 18 43 19 20 19 20 22 46 22 46 23 47 23 47 21 44 21 44 21 45 21 45 18 48 18 48 17 48 17 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 51 59.9412 178.9383 -62.9583 -176.8779 -57.8808 60.2227 -60.0684 62.9131 -179.3826 177.0077 -60.0108 57.6935 158.6347 -78.3807 39.7907 -78.2158 44.7688 162.9402 -57.5206 179.8753 63.44 -175.536 61.8599 -54.5754 67.0862 -55.5179 -171.9532 57.6624 -63.3123 -179.7947 -66.9432 172.0821 55.5997 175.8517 54.877 -61.6053 55.0875 -66.4578 176.6739 177.168 55.6227 -61.2455 -65.6774 172.7773 55.9091 -55.1041 66.4524 -176.681 65.6928 -172.7507 -55.8841 -177.1354 -55.5789 61.2877 -175.4722 62.3717 -53.0342 59.8186 -62.3375 -177.7433 -56.8812 -179.0373 65.5569 179.9859 58.377 -58.4067 -58.0327 -179.6416 63.5747 58.5553 -63.0536 -179.8373 -165.6101 73.1502 -45.6291 -43.3919 -164.6316 76.589 72.2498 -48.9898 -167.7692 107.3369 -71.8675 -130.9308 49.8649 -11.7644 169.0312 35.5213 -143.5393 -86.1433 94.7961 154.0505 -25.0101 -179.364 0.1161 -0.1522 179.3279 179.4342 -0.7403 0.2294 -179.9451 138.2293 -40.4919 -42.7038 138.575 -179.3343 -0.1475 -0.6308 178.556 179.8736 0.35 1.1355 -178.3881 -0.0298 179.8821 -179.5129 0.399 -0.1248 179.8716 -179.9496 0.0468 0.1351 -179.9261 -179.7766 0.1622 -0.0577 -179.9965 179.9459 0.007 -0.2134 179.6835 -179.4034 0.4935 -0.7943 179.6086 178.7256 -0.8716 0.555 -179.6944 -179.3418 0.4088 -0.0493 -179.7998 179.5472 -0.2033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 306 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= 19701 NPrTT= 99375 LenC2= 16302 LenP2D= 49846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.45D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00271 0.00344 0.00446 0.00488 0.00541 0.00562 0.00606 0.00655 0.00763 0.01482 0.01563 0.01720 0.02006 0.02062 0.02073 0.02086 0.02090 0.02093 0.02102 0.02104 0.02108 0.02109 0.02113 0.02114 0.02115 0.02120 0.02121 0.02135 0.02171 0.02943 0.03421 0.03594 0.03810 0.03995 0.04227 0.04426 0.04469 0.04708 0.04796 0.04853 0.04897 0.04987 0.05233 0.05415 0.05485 0.05823 0.06094 0.06619 0.06656 0.07857 0.07943 0.07961 0.08153 0.08359 0.08478 0.08961 0.09091 0.09155 0.09424 0.11946 0.12046 0.12155 0.12456 0.12928 0.15296 0.15762 0.15880 0.15982 0.15995 0.16000 0.16000 0.16001 0.16001 0.16007 0.16032 0.16106 0.17266 0.18574 0.19004 0.20837 0.21624 0.22000 0.22000 0.22006 0.22122 0.22615 0.22770 0.23382 0.23675 0.24545 0.25335 0.26110 0.27114 0.27473 0.28042 0.28449 0.28610 0.28757 0.28969 0.29524 0.30263 0.31379 0.31620 0.31724 0.32119 0.32396 0.32420 0.32462 0.32470 0.32491 0.32565 0.32710 0.32738 0.32752 0.32770 0.32880 0.33018 0.33075 0.33157 0.33210 0.33245 0.33828 0.34442 0.34588 0.34880 0.34895 0.34945 0.34948 0.34958 0.35003 0.35026 0.35081 0.35823 0.41650 0.41653 0.41835 0.41963 0.45324 0.45407 0.45582 0.45808 0.45896 0.46076 0.46131 0.48706 0.84131 RFO step: Lambda=-1.75392707D-08. 1 2 0.00106185 0.00000060 0.00000033 0.00000000 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 A62 A63 A64 A65 A66 A67 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2.12448 2.91469 2.12447 2.08658 2.91966 2.09252 2.09247 2.92045 2.09237 2.09241 2.91576 2.12068 2.09442 2.09785 2.09122 2.91883 2.08923 2.09419 2.93694 2.09439 2.09074 2.90522 2.92260 2.09288 2.67948 2.68180 2.84072 2.68593 2.68806 2.67036 2.07472 2.66872 2.07183 2.67191 2.07118 2.67288 2.07103 2.66659 2.06716 2.66084 2.06940 2.07064 2.67292 2.07007 2.67651 2.07018 2.07091 1.93567 1.95333 1.96572 1.94046 1.88890 1.94075 1.92098 1.89975 1.87181 1.94232 1.93055 1.90057 1.90283 1.91616 1.87001 1.93169 1.91003 1.89615 1.93318 1.91077 1.88094 1.93307 1.89764 1.90790 1.91159 1.93258 1.87997 1.97824 1.94694 1.87518 1.90577 1.89239 1.86060 1.91769 1.90816 1.93033 1.90817 1.93109 1.86755 1.94779 1.92402 1.88875 1.90106 1.92830 1.87250 1.97795 1.91827 1.91414 1.88372 1.89364 1.87295 1.93556 1.94279 1.88542 1.91398 1.88877 1.89590 2.10228 2.10668 2.07324 2.09597 2.09849 2.08857 2.14536 2.06047 2.07734 2.10777 2.08600 2.08933 2.10337 2.08558 2.09422 2.09573 2.09232 2.09513 2.10012 2.08973 2.09333 2.10044 2.10099 2.08149 2.10499 2.06014 2.11806 2.08612 2.09808 2.09898 2.09730 2.09206 2.09382 2.09399 2.09502 2.09418 2.09226 2.09473 2.09619 1.03141 -3.14004 -1.08843 -3.04045 -0.92871 1.12289 -1.02867 1.08933 3.13994 3.05005 -1.11513 0.93547 2.79877 -1.32474 0.70848 -1.28947 0.87020 2.90343 -0.99440 -3.12970 1.10402 -3.08719 1.06069 -0.98878 1.14922 -0.98608 -3.03555 0.98859 -1.11263 3.12260 -1.14552 3.03645 0.98850 3.09402 0.99281 -1.05514 0.94409 -1.15010 3.08102 3.06581 0.97162 -1.08045 -1.14557 3.04343 0.99136 -0.94120 1.15298 -3.07768 1.15169 -3.03732 -0.98480 -3.06074 -0.96656 1.08596 -3.10694 1.06127 -0.98162 0.99422 -1.12075 3.11955 -1.02651 -3.14148 1.09881 3.08433 0.97516 -1.07993 -1.07059 3.10343 1.04834 0.98203 -1.12714 3.10096 -2.97256 1.17461 -0.90543 -0.84399 -2.98001 1.22313 1.18023 -0.95579 -3.03583 1.80982 -1.28345 -2.32069 0.86923 -0.25528 2.93464 0.46562 -2.69500 -1.68280 1.43977 2.53940 -0.62122 -3.09244 0.03529 0.00174 3.12947 3.09550 -0.05059 0.00144 3.13853 2.99981 -0.13705 -0.12272 3.02359 -3.13914 -0.02277 -0.00232 3.11405 -3.13769 0.00333 0.00844 -3.13373 -0.00381 3.13682 -3.13151 0.00912 -0.00255 3.13803 -3.13963 0.00095 0.00267 -3.13826 -3.13796 0.00430 0.00048 3.14141 -3.14010 0.00083 -0.00560 3.13323 -3.12225 0.01658 -0.00663 3.13538 3.13556 -0.00562 0.00747 -3.13693 -3.13135 0.00744 -0.00137 -3.14016 3.13981 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.006160 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.390926e-08 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 13 3 4 7 5 25 26 6 27 28 8 29 30 8 31 32 9 33 34 35 36 10 37 38 11 39 40 12 13 41 15 16 14 19 20 17 42 18 43 21 44 21 45 22 46 23 47 48 24 49 24 50 51 1.2678 1.4868 1.4863 1.4852 1.5428 1.1065 1.1242 1.5424 1.1242 1.1042 1.545 1.1073 1.1073 1.5454 1.1072 1.1073 1.543 1.1222 1.1083 1.1101 1.1066 1.5446 1.1056 1.1082 1.5541 1.1083 1.1064 1.5374 1.5465 1.1075 1.4179 1.4192 1.5032 1.4213 1.4225 1.4131 1.0979 1.4122 1.0964 1.4139 1.096 1.4144 1.0959 1.4111 1.0939 1.408 1.0951 1.0957 1.4144 1.0954 1.4164 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 3 3 4 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 8 8 29 4 4 4 8 8 31 2 2 2 9 9 33 5 5 5 6 6 35 7 7 7 10 10 37 9 9 9 11 11 39 10 10 10 12 12 13 11 11 15 1 1 11 13 13 19 12 12 17 12 12 18 15 15 21 16 16 21 14 14 22 14 14 23 17 17 18 19 19 24 20 20 24 22 22 23 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 7 5 25 26 25 26 26 6 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 6 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 13 41 13 41 41 15 16 16 11 14 14 19 20 20 17 42 42 18 43 43 21 44 44 21 45 45 22 46 46 23 47 47 18 48 48 24 49 49 24 50 50 23 51 51 110.9051 111.9182 112.6298 111.1793 108.2237 111.1985 110.0643 108.8468 107.249 111.2857 110.6143 108.8932 109.0239 109.7883 107.1445 110.6767 109.4356 108.6411 110.767 109.4782 107.7695 110.7573 108.7265 109.3131 109.5243 110.7317 107.7137 113.3448 111.5521 107.4383 109.194 108.4257 106.6047 109.8749 109.3299 110.6009 109.3305 110.6446 107.0013 111.6023 110.2366 108.2174 108.9241 110.4833 107.2847 113.3242 109.9127 109.67 107.9307 108.4985 107.3114 110.9018 111.3155 108.0286 109.6619 108.2158 108.6236 120.4523 120.7029 118.7884 120.0893 120.2405 119.6613 122.9234 118.0548 119.0213 120.7663 119.5193 119.7097 120.5144 119.4958 119.9893 120.0773 119.8808 120.0418 120.3276 119.7333 119.9391 120.3468 120.3787 119.2588 120.6085 118.0352 121.3564 119.5256 120.211 120.2633 120.1678 119.8652 119.9668 119.9763 120.0359 119.9878 119.8767 120.0195 120.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 13 13 41 41 10 10 12 12 41 41 11 11 16 16 11 11 15 15 1 1 11 11 13 13 20 20 13 13 19 19 12 12 42 42 12 12 43 43 15 15 44 44 16 16 45 45 14 14 46 46 14 14 47 47 19 19 49 49 20 20 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 25 26 5 25 26 6 27 28 6 27 28 9 33 34 9 33 34 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 6 35 36 6 35 36 6 35 36 5 35 36 5 35 36 5 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 13 41 12 13 41 12 13 41 15 16 15 16 15 16 1 14 1 14 1 14 17 42 17 42 18 43 18 43 19 20 19 20 22 46 22 46 23 47 23 47 21 44 21 44 21 45 21 45 18 48 18 48 17 48 17 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 59.0972 -179.9105 -62.3597 -174.1996 -53.2073 64.3436 -58.9382 62.4148 179.9066 174.7523 -63.8946 53.5972 160.3643 -75.8931 40.6015 -73.8723 49.8703 166.3648 -56.9778 -179.325 63.2506 -176.8832 60.7697 -56.6547 65.8433 -56.5039 -173.9283 56.642 -63.747 178.9157 -65.635 173.9761 56.6388 177.272 56.8831 -60.4542 54.0949 -65.8929 176.5336 175.6609 55.6731 -61.9004 -65.6321 174.38 56.8066 -53.9283 66.0591 -176.3411 65.9844 -174.0282 -56.4284 -175.3701 -55.3826 62.2171 -177.9879 60.8312 -56.2149 56.9896 -64.1913 178.7625 -58.7903 -179.9712 62.9827 176.735 55.8862 -61.8621 -61.324 177.8271 60.0789 56.2806 -64.5682 177.6835 -170.3177 67.2954 -51.8808 -48.356 -170.7428 70.081 67.6239 -54.763 -173.9392 103.7105 -73.524 -132.9462 49.8193 -14.613 168.1525 26.6302 -154.4526 -96.4692 82.448 145.4509 -35.6319 -177.1864 2.0206 0.1004 179.3074 177.3589 -2.8956 0.0791 179.8246 171.8214 -7.9057 -7.0941 173.1787 -179.8628 -1.3172 -0.1382 178.4074 -179.7756 0.1937 0.4864 -179.5443 -0.2169 179.7277 -179.4225 0.5222 -0.1427 179.7977 -179.887 0.0534 0.1521 -179.8073 -179.7925 0.2481 0.0263 179.9856 -179.914 0.0453 -0.3176 179.5241 -178.8794 0.9622 -0.3771 179.6419 179.6547 -0.3264 0.4304 -179.7312 -179.4111 0.4273 -0.0839 -179.9221 179.8972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:21,24,8,17,18,22,23,5,6,9,15,16,19,20,10,3,4,7,12,14,11,13,2,1/E:(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,24.1/rA:51O1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s9;s10;s11;s1s11;s13;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2992745 0.1168000 0.0915146 -9.91240 -9.91127 -9.91113 -9.91074 -9.91043 -9.90959 -9.90739 -9.90629 -9.90581 -9.90411 -9.90273 -9.90268 -9.90201 -9.89806 -9.88954 -9.88254 -9.88213 -9.88167 -9.88150 -0.98444 -0.82545 -0.79386 -0.78857 -0.73957 -0.71625 -0.69867 -0.68715 -0.68337 -0.67932 -0.66975 -0.64215 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.2259 -0.1682 1.7905 1.8125 -133.7649 -132.3519 -145.1190 1.0020 9.4108 -1.9447 3.3137 4.7267 -8.0404 1.0020 9.4108 -1.9447 54.6471 -69.1643 13.7556 50.0537 22.7304 12.4758 33.5172 11.2827 2.4756 -17.8853 -11020.7671 -3810.9034 -831.5071 54.6921 26.4691 -134.1654 30.6145 -51.7161 38.4783 -2349.2927 -1952.5240 -789.0985 -51.1829 20.6754 18.2782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:21,24,8,17,18,22,23,5,6,9,15,16,19,20,10,3,4,7,12,14,11,13,2,1/E:(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,24.1/rA:51O1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s9;s10;s11;s1s11;s13;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021156 0.1089980 0.0873896 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= 281 281 281 281 281 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 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= 19701 NPrTT= 99375 LenC2= 16142 LenP2D= 49138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.80D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.714507102416 -982.872939741736 -0.158432639320 -983.062677275855 -0.189737534120 -982.028012753832 1.034664522023 -983.025591766517 -0.997579012685 -983.152593579350 -0.127001812833 -983.153891577594 -0.001297998244 -983.154222402700 -0.000330825106 -983.154263908218 -0.000041505518 -983.154291717295 -0.000027809077 -983.154297279144 -0.000005561850 -983.154294536449 0.000002742696 -983.154298379146 -0.000003842697 -983.154298492776 -0.000000113630 -983.154298494544 -0.000000001768 -983.154298494646 -0.000000000103 -983.154298494636 0.000000000010 -983.154298495 17 9.787689695968e+02 -6.153388624081e+03 2.257335161358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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. 8.88879690e-02 -6.61678698e-02 7.04417973e-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 49 50 51 8 7 6 6 6 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 -0.020642903 0.002966903 -0.074380737 -0.004052950 0.012327251 -0.014704221 0.004476258 -0.004621600 0.011573286 0.006705667 -0.004246967 0.012378760 -0.003293059 0.004139350 0.003673883 0.001781125 -0.005986074 -0.001000618 -0.001983160 -0.009184943 0.014262899 -0.004966204 -0.002718805 0.001338725 -0.000681308 0.002312055 -0.002245192 -0.001032169 0.002322576 -0.003113186 -0.006450481 0.000647659 0.008631042 -0.002470281 -0.006569695 0.003581337 0.015974862 -0.006632765 0.068318092 -0.003484061 0.006815460 -0.006012185 0.000384980 0.000076777 0.004366486 -0.003556059 -0.001651066 -0.008648388 0.003912013 0.003766265 0.009545932 0.003082467 0.003537647 -0.008805856 0.003848764 0.007638949 0.007648929 -0.005554777 -0.003819849 -0.007900527 0.008388294 0.006713456 -0.000581054 0.007516799 0.001389914 0.005984064 -0.004858974 -0.007797467 -0.003918989 0.004707973 -0.009389865 0.004891527 0.000317687 -0.001889357 -0.002342105 -0.000638761 0.000534354 -0.006136473 -0.001926834 0.004471293 -0.004190276 -0.003944193 0.002047322 -0.000467027 -0.001619940 0.001885216 -0.000634713 0.001634148 -0.000084394 -0.001308170 0.000646165 0.001791381 -0.000304146 -0.000113912 -0.001143626 -0.002310284 -0.001478422 -0.000720160 -0.004581164 -0.000874531 -0.003121825 0.000499484 0.000650961 0.001416242 -0.002336312 -0.000951229 -0.000713695 0.000640828 0.000975623 0.001304607 -0.001608804 -0.001106453 0.002704587 -0.000506916 -0.000033508 -0.000663794 0.001709444 0.000886242 -0.001631637 0.001640477 0.002456545 0.003476012 -0.008100408 -0.002688264 -0.002673763 0.004517239 -0.000630259 -0.001033158 -0.001627689 0.002194325 0.001743975 0.004186009 0.001764038 0.001501499 -0.003919253 0.000678894 0.002172106 0.000533123 -0.001798515 0.000990031 -0.001828008 0.004252173 0.003267989 0.000004822 0.003700479 0.000185755 0.002792443 -0.001764135 -0.004176250 -0.000967884 0.001658861 -0.003675876 0.001761751 0.074380737 0.009531985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.168316385830 -983.168330626305 -0.000014240475 -983.168330643365 -0.000000017059 -983.168330684841 -0.000000041476 -983.168330695747 -0.000000010906 -983.168330697547 -0.000000001800 -983.168330697621 -0.000000000074 -983.168330697629 -0.000000000007 -983.168330698 8 9.779198272780e+02 -6.104036317755e+03 2.233236315622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V -18.754423 -13.974419 -9.988594 -9.923615 -9.921624 -9.920778 -9.920565 -9.918254 -9.916938 -9.916448 -9.914523 -9.909118 -9.908309 -9.907395 -9.907091 -9.906248 -9.905758 -9.903320 -9.903138 -9.890067 -9.882528 -9.881442 -9.880672 -9.880562 -0.949689 -0.827487 -0.788387 -0.781687 -0.733818 -0.712336 -0.696505 -0.685937 -0.679926 -0.675629 -0.666916 -0.640871 -0.597581 -0.572322 -0.556159 -0.549999 -0.549058 -0.541973 -0.528964 -0.511751 -0.491533 -0.479263 -0.468654 -0.454934 -0.433707 -0.429201 -0.415366 -0.411986 -0.407718 -0.400888 -0.393808 -0.389338 -0.385639 -0.383625 -0.381362 -0.373829 -0.369328 -0.364692 -0.357108 -0.350131 -0.347120 -0.334108 -0.330065 -0.323927 -0.319691 -0.317497 -0.312655 -0.310255 -0.304855 -0.299605 -0.291149 -0.288871 -0.286041 -0.278139 -0.269930 -0.260839 -0.256884 -0.239604 -0.236082 -0.227657 -0.222766 -0.200921 -0.151770 -0.098375 -0.048589 -0.039918 -0.037715 -0.009509 0.076022 0.086970 0.090464 0.091182 0.095644 0.101427 0.102311 0.109127 0.112700 0.114397 0.122415 0.124045 0.128301 0.130821 0.132108 0.134567 0.135850 0.140656 0.147364 0.149900 0.156844 0.159972 0.163702 0.169245 0.172891 0.176779 0.181073 0.189931 0.191774 0.196541 0.200484 0.201948 0.206327 0.209534 0.210878 0.216057 0.217774 0.219509 0.223585 0.228576 0.231058 0.235700 0.241912 0.247817 0.255415 0.261163 0.264440 0.267003 0.273506 0.274103 0.279112 0.285559 0.290689 0.294612 0.296987 0.307242 0.310813 0.315075 0.320300 0.325792 0.327799 0.333864 0.341633 0.346094 0.349062 0.354036 0.358512 0.362975 0.364022 0.369929 0.373735 0.374718 0.375238 0.378196 0.384566 0.390120 0.397073 0.400416 0.402273 0.409183 0.411256 0.420045 0.422857 0.427286 0.429751 0.436811 0.446510 0.448031 0.451012 0.460408 0.470692 0.484064 0.488320 0.490292 0.494310 0.499963 0.504737 0.508128 0.526229 0.532060 0.551249 0.556560 0.560546 0.563689 0.573118 0.590754 0.592829 0.599816 0.610371 0.614761 0.624349 0.634228 0.644124 0.655099 0.665735 0.680114 0.700838 0.718677 0.726811 0.731429 0.768127 0.790486 0.810580 0.822364 0.825052 0.852408 0.857952 0.874929 0.893483 0.903097 0.910371 0.912650 0.921361 0.925318 0.951062 0.955130 0.965838 0.967608 0.975465 0.988754 0.994893 1.013047 1.017971 1.027647 1.038442 1.054687 1.057846 1.069336 1.082638 1.089737 1.109813 1.118502 1.121062 1.136820 1.137251 1.147335 1.168203 1.172664 1.187879 1.198226 1.206032 1.214249 1.234654 1.239474 1.259739 1.300578 1.311227 1.342177 1.350360 1.370136 1.404124 1.429670 1.458211 1.482655 1.497535 1.549462 1.610049 1.762908 22.297247 22.373072 22.494842 22.508908 22.536778 22.544869 22.558242 22.572793 22.595978 22.601538 22.614359 22.638319 22.660487 22.673713 22.679712 22.682543 22.683602 22.693023 22.708906 22.726473 22.772824 22.780225 31.571957 41.579070 29.116563 22.049127 15.955222 15.953191 15.956026 15.955133 15.954073 15.955456 15.955622 15.955404 15.954325 15.955675 15.954817 15.955708 15.956186 15.958207 15.958455 15.954298 15.958218 15.957151 15.958607 15.957682 15.957731 15.956966 2.609012 1.686457 1.511032 1.476403 1.452260 1.406393 1.604207 1.616821 1.530269 1.603333 1.433765 1.593875 1.540842 1.548236 1.446393 1.410691 1.417318 1.501035 1.488584 1.352427 1.229267 1.185088 1.107712 1.218072 1.214957 1.084133 1.334121 1.376786 1.125723 1.286542 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216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85913 0.97322 0.87526 1.03913 1.27774 1.05049 0.34943 0.43220 0.23472 1.15942 0.83084 0.83077 0.76981 0.89993 0.94778 1.15580 0.05869 0.09929 0.31743 1.17436 0.81420 0.73184 0.62398 0.83512 0.86205 0.92410 0.06414 0.13307 0.20309 1.17434 0.81420 0.73094 0.62950 0.91523 0.85339 0.85859 0.12181 0.10802 0.14896 1.17429 0.81422 0.72397 0.62271 0.88109 0.88165 0.89544 0.10868 0.11844 0.17018 1.17429 0.81423 0.72386 0.62412 0.85745 0.88418 0.91732 0.05839 0.15337 0.19165 1.17436 0.81416 0.73160 0.63331 0.81824 0.88136 0.92302 0.01813 0.13493 0.22875 1.17431 0.81428 0.72434 0.61236 0.88413 0.87290 0.89576 0.15562 0.10406 0.15967 1.17428 0.81416 0.72344 0.62511 0.85260 0.89330 0.91838 0.04436 0.16023 0.18542 1.17430 0.81413 0.72205 0.65705 0.83794 0.88525 0.93100 0.04498 0.16562 0.19188 1.17427 0.81388 0.71626 0.69222 0.87191 0.86001 0.91290 0.06217 0.06486 0.19590 1.17442 0.81389 0.75401 0.40734 0.84345 0.80626 0.92200 -0.02133 0.08027 -0.29517 1.17466 0.81365 0.78753 0.42191 0.72835 0.88771 0.83061 0.12987 0.08217 0.05926 1.17437 0.81382 0.75322 0.47768 0.82551 0.89391 0.88367 0.07437 -0.08318 -0.12400 1.17439 0.81403 0.75053 0.55837 0.85971 0.82949 0.92447 0.15524 0.19103 0.20139 1.17437 0.81400 0.75134 0.56083 0.85800 0.82649 0.93235 0.13443 0.16250 0.17563 1.17442 0.81413 0.75496 0.52726 0.85226 0.82103 0.93000 0.12502 0.16287 0.06785 1.17442 0.81411 0.75499 0.53335 0.85159 0.81702 0.93446 0.10253 0.14711 0.10358 1.17440 0.81393 0.75495 0.57295 0.80568 0.92426 0.87662 0.15724 0.13026 0.13714 1.17440 0.81399 0.75532 0.56018 0.80705 0.89429 0.90152 0.19242 0.05543 0.20680 1.17442 0.81416 0.75479 0.53884 0.86500 0.82847 0.90908 0.18179 0.20468 -0.02528 1.17440 0.81410 0.75386 0.53182 0.81978 0.89421 0.89356 0.20540 -0.00758 0.17342 1.17441 0.81414 0.75477 0.53430 0.80820 0.91941 0.87911 0.14046 0.13543 0.07108 1.17445 0.81413 0.75922 0.53429 0.80647 0.91240 0.87286 0.18842 0.11467 0.04839 0.51778 0.27314 0.51023 0.32634 0.50985 0.32338 0.51888 0.26951 0.51408 0.29674 0.51220 0.28527 0.51222 0.28402 0.51402 0.29566 0.51129 0.30627 0.51655 0.28416 0.51305 0.29891 0.51578 0.27299 0.51569 0.25419 0.51226 0.28812 0.51305 0.28002 0.51055 0.25764 0.51407 0.26291 0.51669 0.25145 0.51383 0.22174 0.51623 0.25859 0.51594 0.25825 0.51785 0.23479 0.51020 0.21325 0.51583 0.25530 0.51559 0.25405 0.51541 0.25184 0.51539 0.25160 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 N C C C 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 -0.223852 -0.069750 -0.365950 -0.354977 -0.390677 -0.398861 -0.357848 -0.397421 -0.391280 -0.424204 -0.364382 0.514849 0.084281 0.310628 -0.458646 -0.389949 -0.229805 -0.233174 -0.347430 -0.361408 -0.245952 -0.252972 -0.231286 -0.225289 0.209072 0.163433 0.166768 0.211609 0.189178 0.202534 0.203758 0.190318 0.182441 0.199291 0.188039 0.211229 0.230123 0.199619 0.206933 0.231812 0.223021 0.231863 0.264438 0.225183 0.225813 0.247358 0.276547 0.228867 0.230356 0.232746 0.233006 0.00000 5.54683670e-01 -9.48297313e-02 7.27214085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4099 -0.2410 1.8484 2.3372 -134.4757 -132.4521 -141.3512 -2.9644 7.0841 -0.2900 1.6173 3.6409 -5.2582 -2.9644 7.0841 -0.2900 51.6536 -58.1932 8.6603 72.3680 12.7954 6.5257 45.7329 7.7568 -5.2192 -12.8214 -11906.1860 -3769.7356 -856.2373 301.5674 33.4443 37.9837 80.8156 -28.0571 15.0966 -2370.4538 -2076.5281 -765.3206 -51.8586 -0.4868 89.2484 0 -983.1683307 5.394E-9 9.285E-6 1.2024071,2.7069394,-3.9093464,-2.2039372,5.2668839,-0.2156073 C01 [X(C22H27N1O1)] 0.5546837 -0.0948297 0.7272141 @ 0.000003920 -0.000018156 -0.000011125 -0.000007377 -0.000003959 -0.000001572 -0.000001743 -0.000002061 0.000003680 0.000003074 0.000004432 -0.000000701 0.000004411 -0.000003972 0.000008011 0.000003830 -0.000000187 0.000007055 0.000003272 0.000004859 -0.000000955 -0.000003195 0.000007935 -0.000005392 0.000000021 0.000001323 -0.000004796 -0.000018889 -0.000011524 -0.000006342 0.000031080 0.000028332 0.000025421 -0.000021009 -0.000018020 -0.000018512 0.000007958 0.000007078 -0.000006171 -0.000004000 -0.000043721 -0.000036330 0.000010789 0.000004048 0.000016390 -0.000004301 0.000004748 0.000007850 0.000001441 -0.000002028 0.000009780 0.000001760 -0.000000604 0.000001251 0.000004147 0.000013715 0.000021964 -0.000008098 0.000037374 -0.000002909 0.000003379 -0.000001604 -0.000002749 -0.000001804 0.000005149 0.000001953 0.000001431 -0.000011380 0.000002393 -0.000004395 -0.000005603 -0.000017700 0.000000718 0.000007142 0.000007073 0.000006383 0.000003469 0.000007531 0.000001875 0.000004949 0.000007583 -0.000001331 -0.000000747 -0.000002048 -0.000003897 -0.000001482 0.000002433 -0.000000339 0.000000529 0.000003352 0.000001398 -0.000000067 -0.000001506 -0.000007125 0.000001900 -0.000002193 0.000002404 0.000000109 0.000003856 0.000002123 0.000003420 0.000006307 -0.000000020 0.000004061 0.000002587 0.000001861 0.000000698 0.000005421 0.000000909 0.000007962 0.000000208 0.000000486 -0.000000290 0.000007200 0.000000863 0.000001136 0.000006426 -0.000000840 0.000000940 0.000000915 -0.000002569 -0.000000396 0.000002115 -0.000000089 -0.000000655 -0.000000680 -0.000003265 -0.000000283 -0.000003034 0.000002327 -0.000002654 0.000003284 0.000000999 0.000001261 -0.000001030 -0.000007086 -0.000011802 -0.000008397 -0.000004005 -0.000005833 -0.000010283 0.000000413 0.000000103 0.000000288 0.000003681 -0.000004002 -0.000007814 -0.000002062 -0.000000713 -0.000009700 0.000000487 -0.000004931 -0.000010384 294.2414999999998 AuxInfo=1/0/N:21,24,8,17,18,22,23,5,6,9,15,16,19,20,10,3,4,7,12,14,11,13,2,1/E:(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,24.1/rA:51O1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s9;s10;s11;s1s11;s13;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000217578 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:21,24,8,17,18,22,23,5,6,9,15,16,19,20,10,3,4,7,12,14,11,13,2,1/E:(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,24.1/rA:51O1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s9;s10;s11;s1s11;s13;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19324.inp" -scrdir="/scratch/" chk=000217578-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 000217578 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 14 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000059 0.087202 0.024216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.7118189420 294 684 294 87 87 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 C22H27NO 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 0 294.2414999999998 AuxInfo=1/0/N:21,24,8,17,18,22,23,5,6,9,15,16,19,20,10,3,4,7,12,14,11,13,2,1/E:(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,24.1/rA:51O1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s9;s10;s11;s1s11;s13;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021156 0.1089980 0.0873896 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= 19701 NPrTT= 99375 LenC2= 16142 LenP2D= 49138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.80D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.743198691178 -982.891654589282 -0.148455898104 -983.026708960598 -0.135054371316 -980.600181617649 2.426527342949 -982.820703381737 -2.220521764088 -983.149444134832 -0.328740753095 -983.163956881372 -0.014512746540 -983.167845912892 -0.003889031520 -983.168251193237 -0.000405280345 -983.168255928508 -0.000004735271 -983.168236551049 0.000019377459 -983.168242068668 -0.000005517619 -983.168239424521 0.000002644147 -983.168243046439 -0.000003621918 -983.168243131672 -0.000000085233 -983.168243137943 -0.000000006270 -983.168243138023 -0.000000000081 -983.168243138067 -0.000000000044 -983.168243138118 -0.000000000050 -983.168243138 19 9.779202505013e+02 -6.104036785297e+03 2.233236472715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 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= 402652376 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= 680000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.87D+02 8.98D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.11D+02 1.93D+00. 153 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.10D-01 4.65D-02. 153 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 7.61D-05 5.35D-04. 83 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.46D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.44D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 8.52D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 701 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.231 -7.851 257.977 -19.234 4.649 209.041 386.503 -9.351 428.055 -68.854 12.519 462.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8403.100S Wed Dec 6 09:06:47 2017 -18.75442 -13.97440 -9.98859 -9.92362 -9.92162 -9.92077 -9.92057 -9.91826 -9.91694 -9.91645 -9.91452 -9.90912 -9.90830 -9.90739 -9.90709 -9.90624 -9.90575 -9.90332 -9.90313 -9.89007 -9.88253 -9.88144 -9.88066 -9.88056 -0.94969 -0.82748 -0.78838 -0.78168 -0.73382 -0.71233 -0.69651 -0.68594 -0.67992 -0.67563 -0.66692 -0.64087 -0.59758 -0.57232 -0.55616 -0.55000 -0.54906 -0.54197 -0.52896 -0.51175 -0.49153 -0.47926 -0.46865 -0.45493 -0.43371 -0.42919 -0.41536 -0.41199 -0.40771 -0.40089 -0.39381 -0.38934 -0.38564 -0.38363 -0.38136 -0.37383 -0.36933 -0.36469 -0.35711 -0.35013 -0.34712 -0.33411 -0.33006 -0.32393 -0.31969 -0.31750 -0.31265 -0.31026 -0.30485 -0.29960 -0.29115 -0.28887 -0.28604 -0.27814 -0.26993 -0.26084 -0.25688 -0.23961 -0.23608 -0.22765 -0.22277 -0.20092 -0.15177 -0.09837 -0.04859 -0.03991 -0.03771 -0.00951 0.07602 0.08697 0.09047 0.09119 0.09565 0.10143 0.10231 0.10913 0.11270 0.11440 0.12242 0.12405 0.12830 0.13082 0.13211 0.13457 0.13585 0.14065 0.14737 0.14990 0.15684 0.15997 0.16371 0.16925 0.17289 0.17678 0.18107 0.18993 0.19178 0.19655 0.20048 0.20195 0.20633 0.20953 0.21088 0.21606 0.21778 0.21950 0.22359 0.22856 0.23106 0.23570 0.24192 0.24782 0.25541 0.26115 0.26444 0.26700 0.27350 0.27408 0.27911 0.28555 0.29069 0.29461 0.29698 0.30725 0.31082 0.31506 0.32030 0.32579 0.32781 0.33389 0.34162 0.34611 0.34907 0.35405 0.35852 0.36298 0.36403 0.36993 0.37373 0.37473 0.37524 0.37821 0.38455 0.39013 0.39707 0.40042 0.40228 0.40919 0.41126 0.42005 0.42285 0.42729 0.42975 0.43682 0.44652 0.44806 0.45102 0.46041 0.47070 0.48408 0.48833 0.49029 0.49431 0.49997 0.50475 0.50813 0.52624 0.53205 0.55126 0.55657 0.56055 0.56370 0.57313 0.59076 0.59284 0.59982 0.61040 0.61477 0.62435 0.63422 0.64414 0.65512 0.66571 0.68013 0.70085 0.71867 0.72681 0.73142 0.76814 0.79049 0.81057 0.82236 0.82508 0.85242 0.85798 0.87493 0.89346 0.90309 0.91036 0.91265 0.92137 0.92531 0.95107 0.95514 0.96584 0.96761 0.97546 0.98876 0.99488 1.01305 1.01798 1.02765 1.03847 1.05470 1.05785 1.06934 1.08264 1.08972 1.10981 1.11850 1.12106 1.13682 1.13725 1.14733 1.16821 1.17267 1.18788 1.19823 1.20603 1.21426 1.23466 1.23947 1.25974 1.30057 1.31123 1.34218 1.35036 1.37014 1.40413 1.42967 1.45820 1.48266 1.49754 1.54946 1.61006 1.76290 22.29725 22.37307 22.49485 22.50891 22.53678 22.54487 22.55824 22.57280 22.59598 22.60154 22.61436 22.63832 22.66049 22.67371 22.67972 22.68255 22.68361 22.69302 22.70891 22.72647 22.77282 22.78023 31.57197 41.57907 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 N C C C 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 -0.223815 -0.069670 -0.365888 -0.354985 -0.390690 -0.398762 -0.357788 -0.397499 -0.391202 -0.424350 -0.364497 0.515001 0.084279 0.310639 -0.458632 -0.389966 -0.229799 -0.233234 -0.347406 -0.361430 -0.245938 -0.252954 -0.231289 -0.225284 0.209059 0.163412 0.166744 0.211605 0.189182 0.202525 0.203714 0.190298 0.182399 0.199277 0.188039 0.211238 0.230101 0.199603 0.206970 0.231836 0.223053 0.231867 0.264415 0.225163 0.225828 0.247312 0.276564 0.228853 0.230341 0.232749 0.233011 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 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.223815 -0.069670 0.006583 0.023365 0.001016 -0.004750 0.023888 0.001778 0.038502 0.014456 -0.141444 0.515001 0.084279 0.310639 -0.226765 -0.125551 -0.004636 -0.007407 -0.100094 -0.084866 -0.017085 -0.022613 0.001460 0.007727 0.00000 5.65429168e-01 7.46333435e-02 -7.21224190e-01 2.59231285e+02 -7.85079681e+00 2.57977046e+02 -1.92343473e+01 4.64875380e+00 2.09041255e+02 -7.0951 -4.9415 -0.0005 0.0002 0.0007 3.8689 15.1907 19.4462 25.8132 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 15.1518 18.3522 25.4965 28.9933 38.5387 48.4850 68.7878 86.6501 115.2017 119.7655 146.4405 149.9594 174.5590 193.9908 230.2650 232.7049 252.1645 288.5269 309.6206 334.0937 372.3475 386.4928 398.3430 405.1931 413.8949 437.4037 450.3897 461.3260 478.1519 527.7480 565.7515 584.8806 612.4826 614.2842 645.6426 688.0923 695.8580 707.8912 724.0351 753.6579 766.6098 770.5673 792.7144 805.0581 844.1361 851.4382 854.0059 856.8183 857.4281 879.4341 910.3100 924.3777 941.8521 954.8968 957.8887 979.3181 987.6728 989.5729 991.1059 991.3546 996.7085 1008.8530 1024.9631 1027.3378 1039.1195 1047.6157 1050.0513 1056.8628 1079.5922 1083.6738 1090.3659 1102.0373 1114.8154 1122.5789 1149.5936 1155.1112 1167.2078 1171.7881 1173.2371 1183.5776 1189.3713 1192.1697 1217.7167 1223.3643 1245.5561 1258.4130 1264.0115 1274.3200 1283.2825 1293.1846 1299.0567 1312.0028 1329.1326 1332.6063 1338.7913 1340.3593 1344.0822 1348.6444 1351.6953 1371.9943 1381.6602 1386.7191 1393.1402 1434.6193 1441.2463 1451.4725 1454.0249 1458.5510 1460.4787 1465.9970 1469.7694 1474.8734 1477.7954 1479.7408 1484.7109 1561.1951 1590.7794 1594.2575 1607.9829 1611.5701 2808.7409 2817.0571 2840.2781 2964.8925 2981.8665 2982.9153 2984.9287 2988.6120 2998.5991 2999.9781 3017.0671 3030.6720 3038.3788 3043.4334 3045.1890 3053.3223 3065.0453 3108.9332 3123.8458 3128.6801 3134.7143 3139.8971 3145.3335 3152.5536 3162.0221 3162.8495 3171.0903 4.1939 3.3342 3.9552 4.4346 4.4591 3.8805 3.9055 4.2165 2.0813 5.1911 3.8467 4.9462 3.2161 4.0247 2.9718 1.8169 3.7842 2.6879 2.3737 6.5022 3.1363 2.0622 2.7925 2.8481 4.2148 3.2466 2.9824 2.9135 4.8210 2.8466 2.5620 3.3725 6.2789 6.3350 3.8970 4.6472 1.7814 1.7053 1.6902 3.2135 1.5543 2.0045 2.1287 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