Gaussian 09 GINC-KIMIK2068 CBGUSER 000215169 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:19,14,13,24,25,20,22,21,23,15,17,16,18,12,5,6,9,8,10,11,7,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3/rA:56OONCCCCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;s5;s6;s3;s12;s13;s10;s11;s10;s11;s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s12;s3;s13;s13;s14;s14;s15;s16;s17;s18;s2;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22333.inp" -scrdir="/scratch/" chk=000215169.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 000215169 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 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 4 8 7 47 9 12 38 5 6 26 10 27 28 11 29 30 8 9 31 32 33 34 35 15 17 16 18 13 36 37 14 39 40 19 41 42 20 43 21 44 22 45 23 46 48 49 50 24 51 25 52 24 53 25 54 55 56 1.4527 1.4424 1.4333 0.9891 1.4914 1.4961 1.0248 1.5379 1.5402 1.1201 1.5022 1.1131 1.1101 1.5009 1.1106 1.1087 1.5397 1.5459 1.1133 1.1064 1.1027 1.1102 1.1128 1.4023 1.4051 1.403 1.4047 1.5355 1.111 1.1223 1.5344 1.1066 1.1085 1.5266 1.1079 1.1089 1.3984 1.0886 1.3979 1.088 1.3959 1.0913 1.3966 1.0895 1.096 1.0963 1.0958 1.3977 1.0891 1.398 1.089 1.3995 1.0889 1.399 1.0896 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 4 7 9 9 12 1 1 1 5 5 6 4 4 4 10 10 27 4 4 4 11 11 29 2 2 2 8 8 9 1 1 1 7 7 32 3 3 3 7 7 34 5 5 15 6 6 16 3 3 3 13 13 36 12 12 12 14 14 39 13 13 13 19 19 41 10 10 20 11 11 21 10 10 22 11 11 23 14 14 14 48 48 49 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 47 12 38 38 5 6 26 6 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 9 31 9 31 31 7 32 33 32 33 33 7 34 35 34 35 35 15 17 17 16 18 18 13 36 37 36 37 37 14 39 40 39 40 40 19 41 42 41 42 42 20 43 43 21 44 44 22 45 45 23 46 46 48 49 50 49 50 50 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 115.8987 109.4799 112.1682 109.6655 110.0251 103.5929 107.1881 109.9577 113.5309 111.8091 110.4157 111.6349 108.4337 110.7733 111.4951 109.6276 104.6593 111.2689 109.0737 109.8308 110.4471 111.8833 104.0767 109.4616 107.3808 103.4616 114.0713 110.7435 111.1153 108.7488 102.6346 112.2006 110.9206 111.7245 110.2605 108.1339 113.2712 112.2438 108.7572 108.9805 105.34 120.6625 119.7243 119.6126 120.5145 119.9713 119.5123 109.3803 113.2602 107.2927 110.4424 109.9422 106.4105 110.8726 110.4702 109.6955 109.9689 110.2537 105.4455 111.6495 109.8774 109.9335 109.7472 109.7367 105.7258 120.0361 120.1974 119.7663 120.0978 120.1587 119.7428 120.0739 119.83 120.0956 120.1271 120.0354 119.8372 111.6819 111.6296 111.2066 107.2651 107.4924 107.3284 120.2654 119.7432 119.9913 120.2715 119.7802 119.9483 120.2323 119.8395 119.9278 120.2415 119.8076 119.9507 119.7794 120.1325 120.0876 119.7497 120.1302 120.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 47 47 47 12 12 12 38 38 38 9 9 9 38 38 38 1 1 1 6 6 6 26 26 26 1 1 1 5 5 5 26 26 26 4 4 27 27 28 28 4 4 29 29 30 30 2 2 2 9 9 9 31 31 31 2 2 2 8 8 8 31 31 31 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 3 3 3 36 36 36 37 37 37 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 10 10 43 43 11 11 44 44 10 10 45 45 11 11 46 46 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 1 1 1 1 1 1 2 2 2 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 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 8 8 8 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 6 26 7 32 33 8 9 31 7 34 35 7 34 35 13 36 37 13 36 37 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 15 17 15 17 15 17 16 18 16 18 16 18 1 32 33 1 32 33 1 32 33 3 34 35 3 34 35 3 34 35 20 43 20 43 22 45 22 45 21 44 21 44 23 46 23 46 14 39 40 14 39 40 14 39 40 19 41 42 19 41 42 19 41 42 48 49 50 48 49 50 48 49 50 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 56 -149.3956 90.29 -29.7623 101.2158 -141.2339 -22.889 -41.7766 82.5489 -159.8656 138.0951 -101.2956 17.8495 -99.3385 21.2709 140.416 -179.9669 56.3771 -60.7452 57.6707 -65.9854 176.8924 115.9516 -7.2586 -121.5727 -128.1428 108.647 -5.6671 -2.4071 -125.6173 120.0686 -172.1667 -50.077 63.3928 74.0663 -163.844 -50.3742 -52.4071 69.6826 -176.8476 -110.1997 69.536 11.2532 -169.0111 126.6705 -53.5938 -105.1023 74.3922 133.6072 -46.8983 18.1725 -162.3329 49.2655 -62.8854 173.6522 -71.0561 176.7929 53.3306 162.7091 50.5582 -72.9041 179.4592 56.0736 -58.2727 -59.0611 177.5533 63.2069 66.9789 -56.4067 -170.753 179.6979 -0.4849 -0.038 179.7791 -179.6578 0.6004 0.0806 -179.6611 179.4757 -0.8008 -0.0211 179.7024 -179.544 0.6528 -0.0444 -179.8475 175.5272 -62.3001 53.521 -59.1711 63.0016 178.8227 57.9567 -179.8706 -64.0495 -176.6314 61.3596 -54.5969 60.904 -61.105 -177.0615 -54.9519 -176.9609 67.0826 60.3726 -59.7092 -179.5464 -177.5435 62.3747 -57.4625 -61.7752 178.1431 58.3059 -0.0859 179.8216 -179.9038 0.0037 -0.0079 179.9147 -179.7326 0.19 0.0004 -179.78 179.7414 -0.0389 0.1393 -179.695 179.9429 0.1085 0.1669 179.8904 -179.7404 -0.0169 0.1022 179.887 -179.8203 -0.0355 -0.1241 -179.8477 179.6561 -0.0675 -0.1679 -179.9528 179.6662 -0.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 336 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 20311 LenP2D= 62632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.61D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00225 0.00285 0.00303 0.00310 0.00373 0.00392 0.00425 0.00567 0.00705 0.00806 0.01009 0.01188 0.01507 0.01541 0.02045 0.02063 0.02079 0.02084 0.02094 0.02095 0.02104 0.02106 0.02110 0.02111 0.02114 0.02117 0.02119 0.02123 0.02129 0.02150 0.02231 0.02890 0.03456 0.03513 0.04063 0.04091 0.04116 0.04294 0.04414 0.04694 0.04792 0.04826 0.04980 0.05314 0.05412 0.05463 0.05493 0.05553 0.05566 0.05667 0.05949 0.07458 0.08054 0.08290 0.08366 0.08414 0.09170 0.09302 0.09380 0.09448 0.11438 0.11730 0.12210 0.12272 0.12477 0.12832 0.12961 0.13125 0.14183 0.15930 0.15973 0.15988 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16029 0.16096 0.16472 0.17379 0.17880 0.19723 0.20854 0.21223 0.21871 0.21920 0.21997 0.22000 0.22010 0.22070 0.22323 0.23028 0.23117 0.23437 0.23680 0.23954 0.24881 0.25199 0.26488 0.28505 0.29010 0.29100 0.29156 0.29654 0.30107 0.31139 0.31412 0.31612 0.32198 0.32225 0.32287 0.32420 0.32486 0.32501 0.32556 0.32667 0.32714 0.32722 0.32777 0.32822 0.32869 0.32961 0.33120 0.33293 0.33602 0.33793 0.34120 0.34148 0.34327 0.34655 0.34852 0.34866 0.34924 0.34933 0.34979 0.34999 0.35049 0.35089 0.35162 0.36938 0.38273 0.41537 0.41587 0.41641 0.41692 0.42798 0.43751 0.45004 0.45310 0.45458 0.45748 0.45846 0.46045 0.46138 0.46635 0.50011 0.53350 RFO step: Lambda=-2.37687699D-08. 1 2 0.00120713 0.00000035 0.00000016 0.00000001 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 R54 R55 R56 R57 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 A101 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 2.80042 2.79037 2.77799 1.88095 2.80547 2.80624 1.95111 2.92101 2.94093 2.09532 2.87153 2.09148 2.09053 2.87614 2.09249 2.08983 2.91351 2.92240 2.09516 2.08703 2.09170 2.10791 2.09137 2.68197 2.68255 2.67944 2.68563 2.91042 2.11546 2.09505 2.92088 2.09999 2.09353 2.91724 2.09568 2.09583 2.67192 2.07295 2.67308 2.07346 2.67153 2.07455 2.66792 2.07510 2.09156 2.09086 2.08879 2.67283 2.07109 2.67147 2.07122 2.67289 2.07150 2.67455 2.07243 2.07071 2.07084 2.01092 1.85303 1.98487 1.93450 1.92166 1.85071 1.92346 1.90463 1.95476 1.93026 1.89931 1.97830 1.87082 1.87648 1.93108 1.92548 1.87778 1.96231 1.88023 1.89889 1.91344 1.93849 1.86714 1.91850 1.90822 1.82525 1.99869 1.88819 1.91694 1.92667 1.84403 1.94550 1.90263 1.92204 1.92120 1.95969 1.97664 1.89055 1.87305 1.90272 1.85753 2.11320 2.10310 2.06644 2.12213 2.09333 2.06761 1.94596 1.95938 1.87943 1.90639 1.91284 1.85723 1.97103 1.91213 1.89998 1.90396 1.91516 1.85819 1.96716 1.90882 1.90537 1.91205 1.91127 1.85583 2.10985 2.07776 2.09556 2.10953 2.08337 2.09027 2.11063 2.08219 2.09033 2.10908 2.07988 2.09422 1.93670 1.93834 1.94572 1.87752 1.88117 1.88159 2.09723 2.09172 2.09423 2.09692 2.09198 2.09428 2.09649 2.09273 2.09395 2.09756 2.09234 2.09328 2.08571 2.09848 2.09899 2.08566 2.09840 2.09912 -2.80644 1.35777 -0.72687 1.77438 -2.45426 -0.36758 -0.88120 1.32674 -2.90454 3.10631 -1.05195 1.00423 -1.00079 1.12414 -3.10287 3.13032 0.98470 -1.05394 0.94736 -1.19826 3.04629 1.20720 -0.92866 -2.94319 -2.97725 1.17007 -0.84446 -0.85543 -2.99129 1.27736 -2.90342 -0.79327 1.22501 1.32396 -2.84907 -0.83080 -0.81556 1.29460 -2.97031 -1.60057 1.50829 0.50146 -2.67285 2.57733 -0.59699 -1.95813 1.16693 2.23407 -0.92406 0.17435 -2.98377 0.95108 -1.06706 3.10670 -1.20486 3.06018 0.95076 2.93434 0.91620 -1.19323 -3.13241 0.96777 -1.03738 -0.97097 3.12921 1.12405 1.15740 -1.02560 -3.03076 3.10202 -0.04554 -0.00752 3.12811 -3.10384 0.04695 0.00589 -3.12650 3.12719 -0.02056 0.00189 3.13733 -3.12650 0.01805 -0.00092 -3.13957 -3.13395 -1.00794 1.01760 -0.95834 1.16767 -3.08997 1.07007 -3.08710 -1.06156 -3.11045 1.04136 -0.98253 1.04213 -1.08925 -3.11314 -0.98736 -3.11873 1.14056 1.04599 -1.04151 -3.14018 -3.10765 1.08803 -1.01063 -1.07860 3.11709 1.01842 0.00293 -3.13829 -3.13264 0.00933 -0.00242 3.13721 -3.13784 0.00179 0.00034 -3.13543 3.13269 -0.00308 0.00048 -3.13773 3.13910 0.00089 0.00344 3.14095 -3.13853 -0.00103 0.00193 3.13991 -3.13770 0.00028 -0.00505 3.14063 3.13072 -0.00679 -0.00097 -3.13895 3.13723 -0.00074 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00045 0.00040 0.00047 0.00047 0.00047 0.00047 0.00047 0.00047 0.00046 0.00047 0.00047 -0.00018 -0.00016 -0.00018 -0.00018 -0.00016 -0.00018 -0.00021 -0.00019 -0.00021 -0.00002 -0.00003 -0.00009 -0.00010 0.00003 0.00002 -0.00004 -0.00005 -0.00003 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00007 0.00001 -0.00006 0.00003 0.00007 0.00001 0.00005 -0.00001 0.00006 -0.00003 0.00004 2.80034 2.79033 2.77793 1.88092 2.80548 2.80623 1.95111 2.92102 2.94090 2.09535 2.87154 2.09147 2.09054 2.87611 2.09250 2.08983 2.91341 2.92241 2.09518 2.08704 2.09171 2.10790 2.09134 2.68201 2.68252 2.67946 2.68562 2.91043 2.11544 2.09504 2.92089 2.10000 2.09352 2.91724 2.09568 2.09584 2.67192 2.07295 2.67306 2.07346 2.67153 2.07457 2.66794 2.07511 2.09157 2.09085 2.08879 2.67283 2.07109 2.67149 2.07122 2.67289 2.07150 2.67453 2.07243 2.07071 2.07084 2.01094 1.85310 1.98493 1.93451 1.92169 1.85072 1.92342 1.90462 1.95481 1.93022 1.89935 1.97828 1.87092 1.87642 1.93103 1.92549 1.87780 1.96238 1.88022 1.89886 1.91338 1.93853 1.86714 1.91852 1.90828 1.82526 1.99860 1.88827 1.91687 1.92662 1.84411 1.94553 1.90263 1.92193 1.92125 1.95960 1.97673 1.89044 1.87308 1.90276 1.85758 2.11311 2.10318 2.06643 2.12214 2.09333 2.06761 1.94590 1.95941 1.87941 1.90639 1.91286 1.85725 1.97107 1.91210 1.89995 1.90398 1.91517 1.85818 1.96715 1.90883 1.90540 1.91205 1.91126 1.85581 2.10986 2.07775 2.09557 2.10952 2.08336 2.09029 2.11062 2.08221 2.09031 2.10910 2.07986 2.09422 1.93667 1.93835 1.94575 1.87752 1.88117 1.88159 2.09722 2.09172 2.09424 2.09693 2.09199 2.09427 2.09650 2.09273 2.09394 2.09754 2.09236 2.09328 2.08571 2.09850 2.09897 2.08567 2.09840 2.09911 -2.80628 1.35789 -0.72676 1.77507 -2.45353 -0.36673 -0.88183 1.32605 -2.90528 3.10550 -1.05272 1.00349 -1.00152 1.12345 -3.10352 3.13048 0.98488 -1.05380 0.94745 -1.19816 3.04635 1.20698 -0.92889 -2.94346 -2.97749 1.16983 -0.84474 -0.85563 -2.99149 1.27713 -2.90344 -0.79332 1.22492 1.32393 -2.84914 -0.83089 -0.81558 1.29454 -2.97041 -1.60053 1.50823 0.50158 -2.67283 2.57744 -0.59697 -1.95765 1.16744 2.23456 -0.92353 0.17486 -2.98322 0.95122 -1.06699 3.10677 -1.20474 3.06023 0.95080 2.93455 0.91634 -1.19309 -3.13235 0.96775 -1.03749 -0.97091 3.12920 1.12396 1.15745 -1.02563 -3.03087 3.10195 -0.04554 -0.00750 3.12820 -3.10374 0.04708 0.00589 -3.12647 3.12717 -0.02050 0.00184 3.13735 -3.12649 0.01809 -0.00088 -3.13949 -3.13358 -1.00753 1.01796 -0.95796 1.16809 -3.08960 1.07049 -3.08665 -1.06116 -3.10998 1.04184 -0.98206 1.04259 -1.08877 -3.11267 -0.98690 -3.11826 1.14103 1.04581 -1.04168 -3.14036 -3.10783 1.08787 -1.01081 -1.07881 3.11690 1.01821 0.00291 -3.13832 -3.13273 0.00923 -0.00239 3.13723 -3.13788 0.00174 0.00031 -3.13545 3.13263 -0.00312 0.00047 -3.13772 3.13905 0.00086 0.00343 3.14090 -3.13853 -0.00106 0.00193 3.13984 -3.13769 0.00022 -0.00502 3.14070 3.13073 -0.00674 -0.00098 -3.13889 3.13721 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.004914 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.112220e-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 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 4 8 7 47 9 12 38 5 6 26 10 27 28 11 29 30 8 9 31 32 33 34 35 15 17 16 18 13 36 37 14 39 40 19 41 42 20 43 21 44 22 45 23 46 48 49 50 24 51 25 52 24 53 25 54 55 56 1.4819 1.4766 1.47 0.9954 1.4846 1.485 1.0325 1.5457 1.5563 1.1088 1.5196 1.1068 1.1063 1.522 1.1073 1.1059 1.5418 1.5465 1.1087 1.1044 1.1069 1.1155 1.1067 1.4192 1.4195 1.4179 1.4212 1.5401 1.1195 1.1087 1.5457 1.1113 1.1078 1.5437 1.109 1.1091 1.4139 1.097 1.4145 1.0972 1.4137 1.0978 1.4118 1.0981 1.1068 1.1064 1.1053 1.4144 1.096 1.4137 1.096 1.4144 1.0962 1.4153 1.0967 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 4 7 9 9 12 1 1 1 5 5 6 4 4 4 10 10 27 4 4 4 11 11 29 2 2 2 8 8 9 1 1 1 7 7 32 3 3 3 7 7 34 5 5 15 6 6 16 3 3 3 13 13 36 12 12 12 14 14 39 13 13 13 19 19 41 10 10 20 11 11 21 10 10 22 11 11 23 14 14 14 48 48 49 15 15 24 16 16 25 17 17 24 18 18 25 20 20 22 21 21 23 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 47 12 38 38 5 6 26 6 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 9 31 9 31 31 7 32 33 32 33 33 7 34 35 34 35 35 15 17 17 16 18 18 13 36 37 36 37 37 14 39 40 39 40 40 19 41 42 41 42 42 20 43 43 21 44 44 22 45 45 23 46 46 48 49 50 49 50 50 24 51 51 25 52 52 24 53 53 25 54 54 22 55 55 23 56 56 115.217 106.1706 113.7248 110.8387 110.103 106.0382 110.2061 109.1271 111.9997 110.596 108.8225 113.348 107.19 107.5142 110.6427 110.3217 107.5888 112.4324 107.7294 108.7984 109.6318 111.0673 106.9794 109.9219 109.3331 104.579 114.5165 108.1851 109.8326 110.3899 105.655 111.469 109.0127 110.1246 110.0767 112.2819 113.2529 108.3205 107.318 109.0178 106.4288 121.0773 120.4989 118.3981 121.5889 119.939 118.4655 111.4951 112.2641 107.6834 109.2282 109.5976 106.4117 112.9315 109.5571 108.8609 109.0888 109.7307 106.4665 112.7102 109.3671 109.1697 109.5525 109.5078 106.3311 120.8853 119.0468 120.067 120.8672 119.3682 119.7637 120.9301 119.3006 119.7673 120.8414 119.1684 119.99 110.9647 111.0588 111.4815 107.5741 107.7832 107.8074 120.1627 119.8467 119.9906 120.1448 119.8619 119.9932 120.1198 119.9046 119.9747 120.1814 119.8824 119.9359 119.5023 120.2343 120.263 119.4996 120.2296 120.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 47 47 47 12 12 12 38 38 38 9 9 9 38 38 38 1 1 1 6 6 6 26 26 26 1 1 1 5 5 5 26 26 26 4 4 27 27 28 28 4 4 29 29 30 30 2 2 2 9 9 9 31 31 31 2 2 2 8 8 8 31 31 31 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 3 3 3 36 36 36 37 37 37 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 10 10 43 43 11 11 44 44 10 10 45 45 11 11 46 46 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 1 1 1 1 1 1 2 2 2 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 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 8 8 8 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 6 26 7 32 33 8 9 31 7 34 35 7 34 35 13 36 37 13 36 37 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 15 17 15 17 15 17 16 18 16 18 16 18 1 32 33 1 32 33 1 32 33 3 34 35 3 34 35 3 34 35 20 43 20 43 22 45 22 45 21 44 21 44 23 46 23 46 14 39 40 14 39 40 14 39 40 19 41 42 19 41 42 19 41 42 48 49 50 48 49 50 48 49 50 24 51 24 51 25 52 25 52 24 53 24 53 25 54 25 54 22 55 22 55 23 56 23 56 20 55 20 55 21 56 21 -160.7973 77.7942 -41.6468 101.6642 -140.6186 -21.061 -50.4888 76.0166 -166.418 177.9783 -60.2721 57.538 -57.3412 64.4085 -177.7815 179.3544 56.4194 -60.3861 54.2799 -68.6551 174.5394 69.1676 -53.2085 -168.6326 -170.5839 67.0399 -48.3841 -49.0123 -171.3884 73.1875 -166.3539 -45.4508 70.1877 75.8573 -163.2396 -47.6011 -46.728 74.1751 -170.1864 -91.706 86.4189 28.7318 -153.1433 147.67 -34.2051 -112.1928 66.8599 128.0026 -52.9447 9.9897 -170.9575 54.4926 -61.1382 178.0007 -69.0336 175.3355 54.4745 168.125 52.4942 -68.3669 -179.4738 55.4493 -59.4378 -55.6326 179.2905 64.4035 66.3142 -58.7627 -173.6498 177.7325 -2.6092 -0.4308 179.2275 -177.8368 2.6903 0.3375 -179.1353 179.1748 -1.1779 0.1085 179.7559 -179.1351 1.034 -0.053 -179.8838 -179.5622 -57.7507 58.3042 -54.9088 66.9027 -177.0423 61.3107 -176.8778 -60.8228 -178.2157 59.6657 -56.2949 59.7094 -62.4092 -178.3697 -56.5717 -178.6903 65.3492 59.9307 -59.6742 -179.919 -178.0553 62.3398 -57.905 -61.799 178.5961 58.3512 0.1678 -179.8106 -179.4871 0.5345 -0.1389 179.7486 -179.7849 0.1026 0.0194 -179.6472 179.4899 -0.1767 0.0275 -179.7786 179.857 0.0509 0.1971 179.9629 -179.8246 -0.0588 0.1107 179.9034 -179.7767 0.016 -0.2895 179.9447 179.3768 -0.3889 -0.0556 -179.8483 179.7503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:19,14,13,24,25,20,22,21,23,15,17,16,18,12,5,6,9,8,10,11,7,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3/rA:56OONCCCCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;s5;s6;s3;s12;s13;s10;s11;s10;s11;s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s12;s3;s13;s13;s14;s14;s15;s16;s17;s18;s2;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.01031 0.02459 -0.05157 -0.00790 -0.02087 -0.06327 0.01795 0.05292 -0.03155 0.01758 -0.02957 0.06524 0.03170 0.02930 -0.02020 0.03137 0.05538 0.03547 -0.01882 0.03842 -0.04510 0.04464 -0.04403 0.03107 0.04536 0.09166 -0.03288 -0.00570 -0.00622 0.05547 0.00790 0.00473 -0.03447 0.04152 0.00960 -0.03579 0.09274 0.00932 0.11801 -0.11011 0.15010 0.07190 0.05287 -0.08845 0.00229 -0.02141 0.01853 0.08953 0.07095 -0.03235 -0.01159 -0.06396 0.02196 -0.08171 -0.01238 0.29674 0.06190 0.43976 -0.02239 -0.05261 -0.00663 -0.22817 -0.24579 0.17200 0.33413 0.19210 -0.45716 -0.33075 0.32502 -0.25770 0.03216 0.45067 0.24036 -0.32693 0.54528 0.05518 -0.29640 -0.06895 0.03841 -0.08930 0.08067 -0.04888 -0.03352 -0.46250 -0.30541 0.39762 0.23002 0.22573 0.08119 0.04385 -0.02117 0.02013 -0.00422 -0.00346 -0.00672 -0.00609 -0.00628 0.00357 -0.00169 0.00600 -0.00258 0.00107 -0.00103 0.00108 0.00089 -0.00028 -0.00067 0.00054 -0.00102 0.00337 -0.00080 0.01289 0.00608 0.00053 -0.00038 0.00066 0.00000 0.00002 0.00001 -0.00030 0.00006 0.00010 -0.00079 0.00009 0.00050 0.00277 0.00190 0.00125 0.00003 -0.00046 -0.00015 -0.00015 -0.00050 -0.00013 0.00011 0.00081 -0.00071 -0.00014 -0.00031 0.00025 -0.00032 0.00004 -0.00048 -0.00046 -0.00524 0.00382 -0.00051 0.00189 0.00360 0.00011 0.00222 0.00192 -0.00279 0.00681 -0.00629 -0.00130 0.00372 0.00210 -0.00242 0.00537 -0.00666 0.00255 -0.00194 -0.00444 -0.05453 -0.03582 0.01237 -0.04217 -0.00842 0.00939 0.00129 0.01374 0.01919 0.00988 -0.00347 -0.00965 -0.02218 -0.01308 -0.02629 0.00695 -0.14026 0.01628 -0.00352 0.01801 0.04041 -0.00906 0.01031 0.03819 0.02416 0.04208 0.01120 -0.08225 -0.09025 -0.05212 0.00578 -0.04406 0.02680 -0.00729 -0.00112 0.00380 -0.00808 -0.00691 0.00133 -0.00700 0.00037 0.00882 -0.00534 -0.00679 -0.00058 -0.00450 -0.00578 -0.00567 -0.00401 -0.03676 0.02702 -0.30077 0.15546 0.15561 -0.09096 0.05678 0.03924 -0.25780 0.26385 0.39262 -0.24213 -0.32977 -0.18120 0.04143 0.21816 -0.10943 -0.37605 -0.08411 -0.01732 -0.22569 -0.01904 0.07294 0.13521 0.04772 0.25802 -0.10593 -0.12581 -0.27756 0.10028 0.07056 0.03731 -0.01799 -0.11162 0.10621 0.14727 -0.60394 -0.00806 0.20405 0.13599 -0.36283 0.27718 -0.16493 0.04304 0.10250 0.17952 -1.02117 0.10055 0.07513 -0.06506 -0.24340 0.08951 0.36976 -0.28212 -0.03802 -0.18932 -0.05808 0.25800 -0.00943 -0.09714 -0.21161 -0.17465 0.01274 0.05044 0.12014 -0.53109 1.39436 -0.74439 -0.22505 -0.71309 -0.11869 -0.10523 -0.55468 -0.96076 -0.86567 0.71443 1.55414 -0.33747 -0.47288 -0.23561 -0.41164 -0.42754 0.57604 0.61045 -0.44089 0.29248 0.02475 -0.02886 -0.21548 -0.01950 -0.25554 -0.16881 0.20549 0.62046 0.07294 0.31772 0.29034 -0.56986 0.52297 0.44831 0.18421 -0.85027 -0.28102 -0.13062 -0.23690 -0.22653 0.95962 -1.02683 0.75681 -0.25016 1.17316 2.34487 -0.08332 -0.90163 -1.14152 0.29324 0.03971 0.01319 0.72004 -0.57610 1.07514 -0.52819 0.00152 0.97756 0.58364 -0.07358 -0.05575 -0.30716 0.56635 0.04191 -0.11704 -0.26766 0.10464 0.19943 0.07462 0.06890 0.19445 -0.15829 0.29337 -0.77159 -0.61321 -0.09280 0.06592 0.33025 0.13975 0.03384 -0.19573 -0.08449 0.62204 0.42108 -0.33814 0.26440 -0.02901 -0.40565 -0.62346 -0.13998 -1.26090 -0.15389 -0.19290 0.30331 0.49972 0.91617 -0.41068 -0.58622 -0.50859 1.51488 1.07670 -0.94054 1.02715 -0.24541 -1.58233 -0.87081 1.49559 -1.84325 -0.51375 1.09580 0.25742 0.02429 0.49980 -0.15596 0.27999 0.14697 1.33146 1.02600 -1.16874 -0.75098 -0.81122 -0.30413 -0.14032 0.06596 -0.08731 0.03473 0.03587 0.06668 0.06855 0.06262 -0.02214 0.03201 -0.05402 0.02505 -0.00141 -0.02276 -0.00450 0.01252 -0.00207 0.01208 -0.02166 0.00826 -0.06735 0.01024 -0.02695 -0.03492 -0.00242 -0.00183 0.00097 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.2938 1.7268 -2.7834 3.2887 -142.6989 -154.9214 -159.3102 0.9178 -5.2764 5.1065 9.6113 -2.6112 -7.0001 0.9178 -5.2764 5.1065 -141.7675 26.1543 -53.6770 -46.6989 26.2506 0.1715 -71.4889 69.1686 -40.8966 31.2963 -3624.2528 -3054.0106 -4789.9842 75.2138 -359.7664 255.9127 289.1968 -423.7843 436.1593 -1073.1528 -1482.2970 -1419.0409 102.8958 -99.3425 131.1649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:19,14,13,24,25,20,22,21,23,15,17,16,18,12,5,6,9,8,10,11,7,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3/rA:56OONCCCCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;s5;s6;s3;s12;s13;s10;s11;s10;s11;s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s12;s3;s13;s13;s14;s14;s15;s16;s17;s18;s2;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2122385 0.1561400 0.1268413 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= 305 305 306 306 306 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 22578 NPrTT= 113193 LenC2= 19728 LenP2D= 59870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.98D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 301 301 301 301 301 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.20192852759 -1060.36037853432 -0.158450006729 -1060.65228747090 -0.291908936580 -1060.65883770767 -0.006550236767 -1060.66472869624 -0.005890988570 -1060.66489849720 -0.000169800960 -1060.66492003962 -0.000021542425 -1060.66498447202 -0.000064432398 -1060.66499218364 -0.000007711617 -1060.66498948673 0.000002696908 -1060.66499335395 -0.000003867217 -1060.66499339568 -0.000000041730 -1060.66499339710 -0.000000001425 -1060.66499339723 -0.000000000126 -1060.66499339728 -0.000000000057 -1060.66499340 15 1.056113225759e+03 -7.136728193356e+03 2.685632154699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15570883e-01 6.79392188e-01 -1.09505429e+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 8 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 1 1 1 1 -0.001113402 0.002271486 0.012733798 -0.001542486 -0.002491241 0.030749295 -0.002320991 0.019896953 0.003696532 -0.007704926 -0.003698746 0.003168823 -0.011657200 0.007984428 0.003548131 -0.003933072 -0.009422033 -0.001305702 0.006992661 -0.002407100 -0.003327311 0.002399485 -0.017021375 -0.000116957 -0.002021122 -0.010552936 -0.003648227 -0.008259035 -0.001411284 0.005861001 -0.004173325 -0.008451937 0.005712188 -0.002892113 -0.012950686 -0.002603620 -0.004327487 0.004241153 0.003066441 0.000071729 0.002409078 -0.000589458 0.000086685 -0.000914185 0.003710340 -0.002564607 0.001101890 0.001932353 -0.003663783 0.000053534 -0.004922221 0.003200988 -0.002430341 -0.000613312 -0.000264238 0.003846250 -0.004582292 0.007677951 0.002639395 0.008721144 -0.008714742 0.008171272 0.000159601 0.000890141 0.005053159 -0.009403599 0.007508922 -0.000226053 -0.008560554 0.007107923 0.007071349 -0.000930457 -0.001266116 0.006468402 -0.007938325 -0.012030046 -0.001524306 0.005348073 0.002790369 -0.000578133 -0.006266821 0.002128084 -0.000884084 -0.002942562 0.003933595 0.002023591 -0.000771231 0.002597522 0.004224425 0.001477640 -0.002563742 0.003904263 -0.006691871 0.007400082 -0.004052851 -0.001585758 0.002529515 -0.000540385 -0.001495837 -0.000594671 -0.001456919 0.000253465 0.002207345 -0.004469123 -0.004910160 0.001842484 0.002386068 0.000481787 0.013603258 -0.000521513 -0.004809228 0.003891824 -0.003050051 -0.003338612 0.003007935 0.000718110 0.000549267 -0.001706706 0.000471378 0.001381272 0.000920780 0.000040707 0.000624065 0.001071117 -0.001088704 0.000703094 -0.001340034 -0.002790955 0.004432711 -0.003464572 -0.000916047 0.004493095 -0.002222724 -0.000280173 -0.002036394 0.003125011 -0.004178385 0.000290837 -0.003364564 0.001153707 -0.003524291 -0.004395746 -0.005445892 -0.001254323 0.006300007 -0.001881634 -0.000594601 -0.001203934 0.005148167 -0.004684413 0.003206337 0.001140179 0.003510230 -0.003541838 0.003221794 -0.000310420 0.000367280 0.002628988 -0.004276054 0.002642929 -0.000068457 -0.003798341 0.003996778 0.004073389 -0.000484032 -0.000651514 0.003362412 -0.004288201 0.030749295 0.005414225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.69090928683 -1060.69092080399 -0.000011517158 -1060.69092073977 0.000000064217 -1060.69092085292 -0.000000113148 -1060.69092085518 -0.000000002263 -1060.69092085632 -0.000000001136 -1060.69092085645 -0.000000000131 -1060.69092085646 -0.000000000017 -1060.69092086 8 1.055059393392e+03 -6.939403939561e+03 2.587653936978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V V V V -18.761001 -18.742645 -13.984976 -9.949700 -9.944274 -9.935919 -9.918244 -9.916202 -9.912671 -9.911534 -9.907617 -9.907473 -9.906464 -9.905326 -9.905290 -9.904317 -9.903583 -9.903080 -9.902420 -9.900977 -9.899477 -9.897672 -9.895254 -9.893840 -9.885170 -0.932059 -0.907315 -0.821792 -0.779296 -0.775174 -0.727781 -0.717238 -0.697031 -0.680741 -0.674152 -0.671263 -0.657828 -0.637470 -0.614125 -0.599298 -0.555856 -0.550756 -0.545003 -0.543186 -0.529940 -0.523743 -0.518725 -0.507826 -0.463169 -0.458071 -0.444192 -0.436210 -0.434585 -0.421859 -0.415528 -0.409213 -0.406829 -0.405754 -0.399330 -0.395730 -0.384231 -0.378408 -0.373607 -0.372938 -0.370036 -0.364803 -0.361617 -0.350630 -0.344646 -0.338337 -0.335096 -0.329611 -0.323302 -0.320433 -0.315592 -0.307282 -0.306490 -0.299724 -0.294387 -0.293774 -0.292809 -0.292208 -0.291258 -0.281909 -0.264552 -0.261200 -0.228353 -0.225894 -0.223341 -0.214797 -0.211869 -0.197327 -0.174609 -0.041410 -0.038677 -0.036704 -0.034071 0.043896 0.051051 0.061685 0.075300 0.081191 0.087937 0.090022 0.095612 0.096867 0.103795 0.108955 0.111765 0.114891 0.120063 0.123731 0.131058 0.133688 0.133977 0.136509 0.137587 0.142276 0.143741 0.147332 0.150396 0.154008 0.156976 0.161684 0.164886 0.168906 0.170199 0.174556 0.175481 0.181171 0.184256 0.185153 0.194649 0.199229 0.200543 0.201679 0.204077 0.212797 0.218324 0.221082 0.225075 0.230802 0.237474 0.241042 0.245533 0.246267 0.256492 0.260032 0.265528 0.271148 0.274443 0.277783 0.283147 0.286043 0.292153 0.297812 0.301808 0.308682 0.311545 0.318694 0.321097 0.331801 0.333955 0.338606 0.347146 0.349296 0.351655 0.354773 0.356059 0.360184 0.365007 0.369175 0.371521 0.378024 0.378377 0.381708 0.384220 0.387432 0.391962 0.395830 0.407949 0.410713 0.413980 0.417537 0.422137 0.428036 0.429281 0.430989 0.433646 0.441430 0.450576 0.458644 0.465966 0.469096 0.478036 0.479865 0.482832 0.495478 0.506441 0.510574 0.516781 0.525968 0.533388 0.541559 0.548458 0.558024 0.565575 0.580678 0.601589 0.612321 0.619407 0.621305 0.629903 0.639568 0.649460 0.656992 0.665985 0.672480 0.678234 0.689175 0.692303 0.711376 0.739546 0.760563 0.769467 0.773564 0.795101 0.821383 0.833372 0.842662 0.858581 0.864498 0.901129 0.911879 0.913691 0.918953 0.926173 0.932891 0.948313 0.957799 0.961569 0.969495 0.978578 0.988309 0.994251 1.015933 1.020413 1.021853 1.032615 1.046160 1.055344 1.065227 1.075187 1.079912 1.082245 1.104648 1.112901 1.120499 1.131681 1.135685 1.142329 1.160598 1.165497 1.174648 1.189110 1.189591 1.210988 1.212883 1.225408 1.239088 1.249878 1.260526 1.278452 1.287878 1.311165 1.325996 1.354628 1.364779 1.400692 1.408882 1.432639 1.472127 1.505504 1.529301 1.599498 1.709455 1.812960 22.305878 22.344885 22.477408 22.510305 22.523043 22.547253 22.558601 22.565617 22.582261 22.596625 22.617826 22.639294 22.647960 22.657411 22.662558 22.676246 22.678638 22.683184 22.695924 22.723966 22.782983 22.785176 31.519985 41.530579 41.565734 29.117900 29.118433 22.049178 15.959354 15.959323 15.957916 15.958846 15.955663 15.955458 15.957443 15.955780 15.955864 15.956275 15.955970 15.955013 15.955837 15.956303 15.954164 15.954815 15.954856 15.955337 15.955114 15.959057 15.957439 15.957713 2.387768 2.573519 1.759263 1.478012 1.482308 1.499819 1.376067 1.537899 1.633920 1.602230 1.603727 1.596188 1.579640 1.525756 1.539623 1.500309 1.451881 1.470103 1.430064 1.450555 1.427806 1.344527 1.384087 0.994749 1.010782 1.412803 1.149707 1.239130 1.136583 1.126299 1.302806 1.301581 1.240436 1.296214 1.374861 1.200816 1.233307 1.271064 1.220642 1.193668 1.142274 1.308406 1.309303 1.251595 1.205892 1.269123 1.297334 1.059842 1.216711 1.111931 1.199144 1.332597 1.416040 1.311413 1.371292 1.335729 1.393742 1.386805 1.053220 1.951440 2.062958 1.295228 1.204486 1.222436 1.648088 1.683345 2.175753 1.644006 1.377503 1.395124 1.383568 1.426448 1.910315 1.212493 1.046270 1.155101 1.380015 1.438549 1.396718 1.304371 1.162187 1.440723 1.300938 1.333429 1.152516 1.269211 1.404652 1.316456 1.221472 1.185779 1.196901 1.219451 1.219694 1.179530 1.158945 1.375975 1.229330 1.377498 1.366211 1.265392 1.233645 1.264434 1.279128 1.466466 1.417809 1.220974 1.220285 1.243050 1.344426 1.494065 1.331602 1.491168 1.301603 1.133501 1.436224 1.322403 1.497072 1.276132 1.456767 1.272017 1.492655 1.425094 1.213455 1.444083 1.251543 1.636764 1.230204 1.336586 1.325932 1.295238 1.583228 1.556394 1.367086 1.651030 1.612941 1.780760 1.616310 1.636537 1.782647 1.762532 1.783100 1.605584 1.823668 1.667828 1.909659 1.758613 1.738654 1.622622 1.781238 1.790754 1.738876 1.719236 1.686744 1.705602 1.800243 1.806603 2.127587 2.164415 2.082616 1.876969 1.987608 1.860126 1.924918 2.072043 1.953315 2.152751 1.891357 1.907649 1.787490 2.441684 2.071162 2.419216 1.795236 1.779953 2.289971 1.936112 1.961246 2.033189 2.131874 1.974955 1.952998 2.068322 2.148654 2.165351 2.133297 2.995296 3.025957 1.999433 2.261399 2.291273 1.999590 1.979975 2.013613 2.252525 2.141319 2.211022 2.516596 2.551922 2.465957 2.439755 2.440661 2.570681 2.437554 2.576678 2.537266 3.021938 2.695061 2.943466 2.942039 2.958853 2.915469 2.979078 2.875283 2.914679 2.968016 2.862423 2.929930 2.953105 2.993940 2.802395 2.859933 2.896356 3.042577 2.920510 2.943918 2.919003 2.893081 2.760659 2.764631 2.719281 2.739469 2.771450 2.819570 2.715748 2.678136 2.635929 2.686106 2.832819 2.632758 2.749567 2.634072 2.803664 2.710134 2.846867 2.722442 2.713166 2.789989 2.856436 2.805143 2.843066 2.978638 2.867746 2.819124 2.826385 2.820888 2.885322 3.038965 2.927935 3.036620 3.772344 4.890827 5.093567 57.408930 57.407207 57.411031 57.411569 57.414723 57.409615 57.406550 57.405831 57.402057 57.403509 57.403530 57.390431 57.392128 57.383079 57.388742 57.381244 57.384871 57.392806 57.394699 57.394604 57.382140 57.383204 80.072331 105.847821 105.842762 1.055059393392D+03 PT16753.200S 2017-11-24T08:32:07.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85942 0.93689 0.91366 1.22124 1.06068 1.15727 0.40360 0.23245 0.38479 1.13228 0.85955 0.94045 0.89725 1.16989 1.24685 1.04737 0.37784 0.44790 0.32966 1.15944 0.83088 0.83632 0.79571 1.05881 1.03850 0.92407 0.24455 0.31277 0.12039 1.17449 0.81384 0.75164 0.53603 0.92523 0.78895 0.82139 0.08189 -0.00553 0.03346 1.17421 0.81403 0.71992 0.72791 0.90351 0.88218 0.91247 0.17624 0.11546 0.23263 1.17423 0.81403 0.72063 0.73166 0.90040 0.90267 0.89021 0.19051 0.20847 0.14693 1.17448 0.81400 0.75093 0.51423 0.89826 0.92339 0.71948 0.05867 0.16045 0.03512 1.17438 0.81408 0.74922 0.61459 0.83103 0.81605 0.95664 0.09606 0.09417 0.20144 1.17433 0.81413 0.73031 0.66590 0.92454 0.91184 0.79617 0.26584 0.13423 0.05069 1.17437 0.81391 0.75716 0.37055 0.84850 0.84197 0.90816 -0.01440 0.01631 -0.22494 1.17437 0.81393 0.75655 0.37357 0.87067 0.84674 0.88227 -0.11558 -0.02024 -0.11640 1.17435 0.81414 0.73065 0.65132 0.92984 0.83048 0.85745 0.22714 0.08234 0.05799 1.17429 0.81420 0.72451 0.61645 0.91167 0.88614 0.86588 0.18195 0.14655 0.06094 1.17427 0.81425 0.72258 0.61477 0.92109 0.88292 0.86184 0.18078 0.13868 0.04061 1.17436 0.81400 0.75155 0.54710 0.85975 0.85555 0.91648 0.15120 0.19841 0.21166 1.17436 0.81401 0.75249 0.54359 0.87677 0.85299 0.90157 0.18814 0.14404 0.19323 1.17434 0.81394 0.75107 0.55090 0.86969 0.84917 0.91614 0.18240 0.11929 0.15868 1.17434 0.81395 0.75173 0.54279 0.88208 0.86337 0.89005 0.20342 0.21303 0.06765 1.17422 0.81433 0.72583 0.67696 0.92124 0.91897 0.87938 0.23693 0.22459 0.14042 1.17439 0.81411 0.75586 0.51168 0.86273 0.84341 0.91513 0.16421 0.10373 0.08449 1.17439 0.81411 0.75593 0.51268 0.87784 0.85729 0.88582 0.15981 0.18035 0.01749 1.17438 0.81409 0.75521 0.51868 0.85399 0.85015 0.91833 0.08377 0.15074 0.12209 1.17438 0.81408 0.75576 0.51815 0.87591 0.84724 0.90068 0.11117 0.08396 0.14733 1.17438 0.81415 0.75409 0.52701 0.86690 0.85692 0.89982 0.17195 0.18913 0.00200 1.17438 0.81413 0.75377 0.53118 0.86510 0.85928 0.89988 0.06490 0.16918 0.13756 0.51714 0.27334 0.50674 0.25123 0.51146 0.26215 0.51052 0.26343 0.51159 0.25222 0.51538 0.27534 0.51480 0.25707 0.51258 0.27171 0.51366 0.25109 0.51439 0.23281 0.51504 0.28491 0.51834 0.26881 0.51120 0.24290 0.51485 0.29644 0.51201 0.29185 0.51445 0.28662 0.51542 0.26716 0.51997 0.23387 0.52012 0.23494 0.51670 0.21936 0.51939 0.23378 0.48121 0.17095 0.51512 0.27391 0.51474 0.26977 0.51541 0.26696 0.51956 0.25016 0.51933 0.24962 0.51955 0.25255 0.51940 0.24412 0.51989 0.24772 0.51945 0.24578 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 52 53 54 55 56 O 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 H H H H 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234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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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0.51622 0.24862 0.51563 0.24752 0.51415 0.24422 0.47970 0.15502 0.51077 0.28348 0.51072 0.27914 0.51119 0.27055 0.51589 0.25616 0.51613 0.25875 0.51631 0.25953 0.51606 0.26389 0.51591 0.25648 0.51594 0.25608 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 52 53 54 55 56 O 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 H H H H -0.313561 -0.453861 -0.320705 0.004050 -0.619101 -0.617047 -0.095553 -0.313860 -0.419938 0.495671 0.501962 -0.344148 -0.367678 -0.344706 -0.427594 -0.438891 -0.424544 -0.383073 -0.687433 -0.223636 -0.226128 -0.227686 -0.234523 -0.242451 -0.249467 0.266441 0.219883 0.227413 0.224762 0.221481 0.201331 0.228850 0.199033 0.224021 0.238877 0.183978 0.211550 0.235844 0.179729 0.206094 0.194159 0.194802 0.249732 0.235158 0.236852 0.241624 0.365276 0.205751 0.210139 0.218262 0.227948 0.225114 0.224158 0.220044 0.227616 0.227981 0.00000 1.21807491e-01 1.61475651e-01 -1.16921936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3096 0.4104 -2.9719 3.0160 -145.0663 -150.5039 -157.0598 -0.3319 -8.3185 2.9979 5.8104 0.3728 -6.1831 -0.3319 -8.3185 2.9979 -162.2396 -12.7377 -76.6762 -19.3920 29.1846 -33.8867 -70.1005 52.4875 -26.6537 40.6291 -4538.8292 -2452.1574 -6328.2254 -18.1271 -358.8641 86.7179 -407.0478 -334.1478 -239.3990 -1139.1057 -1895.3868 -1587.0560 -87.5555 -95.4824 96.5343 0 -1060.6909209 3.856E-9 1.038E-5 4.3198657,0.277139,-4.5970047,-0.2467474,-6.1846318,2.2288306 C01 [X(C22H31N1O2)] 0.1218075 0.1614757 -1.1692194 @ -0.000001294 0.000022541 -0.000038564 -0.000019525 -0.000002754 -0.000029611 -0.000010849 0.000007147 -0.000006558 0.000005582 -0.000041924 0.000037550 -0.000004361 -0.000006747 0.000023068 0.000001208 0.000011192 -0.000007268 -0.000021716 0.000005148 0.000034649 0.000009485 0.000029109 0.000013608 0.000011968 0.000010397 0.000008492 -0.000003042 0.000021081 -0.000045223 0.000001330 -0.000009160 0.000016762 -0.000000608 0.000005620 0.000011862 -0.000002194 0.000002135 -0.000005799 -0.000001520 -0.000001889 0.000006271 0.000003096 0.000001202 0.000020536 -0.000009552 0.000000249 -0.000009043 -0.000004747 -0.000014691 0.000017953 -0.000007422 -0.000003830 -0.000001030 0.000006239 -0.000001340 -0.000007233 -0.000003481 -0.000000778 0.000001712 -0.000001883 -0.000007690 0.000011759 -0.000002135 0.000000399 0.000001111 -0.000002569 0.000002163 -0.000007302 0.000002007 0.000001744 -0.000006792 0.000009834 -0.000005863 0.000001964 -0.000002747 0.000007194 -0.000008652 0.000001389 0.000005730 0.000001542 0.000004508 -0.000005241 -0.000009781 0.000006686 -0.000004702 -0.000002750 0.000003459 -0.000004682 0.000005793 0.000017824 -0.000003493 -0.000006859 0.000005355 -0.000002652 0.000002712 0.000008884 0.000001526 -0.000003060 -0.000000053 0.000004173 0.000005015 0.000006268 -0.000008869 -0.000014935 -0.000004202 0.000002947 -0.000005541 -0.000001851 -0.000008470 0.000005222 0.000002099 0.000004117 0.000005837 0.000001573 -0.000003784 0.000006635 0.000001382 -0.000001415 -0.000003284 -0.000003362 0.000001579 -0.000004521 0.000001839 0.000004402 -0.000001600 0.000003325 0.000000129 -0.000000299 0.000000562 -0.000002915 0.000004757 -0.000003345 0.000006809 -0.000009230 0.000005953 -0.000006214 0.000006779 0.000013813 -0.000003956 -0.000003045 -0.000008359 -0.000001858 0.000000966 -0.000001346 0.000002274 0.000001679 -0.000003013 -0.000002188 -0.000003810 -0.000000538 0.000003182 -0.000000592 -0.000001334 -0.000004565 0.000000282 -0.000001138 0.000001937 -0.000003912 -0.000000333 -0.000003510 -0.000001749 -0.000003020 0.000006668 -0.000004816 -0.000004129 -0.000007613 -0.000001657 310.2408999999998 AuxInfo=1/0/N:19,14,13,24,25,20,22,21,23,15,17,16,18,12,5,6,9,8,10,11,7,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3/rA:56OONCCCCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;s5;s6;s3;s12;s13;s10;s11;s10;s11;s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s12;s3;s13;s13;s14;s14;s15;s16;s17;s18;s2;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000215169 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:19,14,13,24,25,20,22,21,23,15,17,16,18,12,5,6,9,8,10,11,7,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3/rA:56OONCCCCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;s5;s6;s3;s12;s13;s10;s11;s10;s11;s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s12;s3;s13;s13;s14;s14;s15;s16;s17;s18;s2;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000215169-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 000215169 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 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000397 0.000073 0.079501 0.023146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.189919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2235.9997182231 312 724 312 93 93 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 56 56 56 1.00e+00 60 F C22H31NO2 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 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:19,14,13,24,25,20,22,21,23,15,17,16,18,12,5,6,9,8,10,11,7,4,3,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3/rA:56OONCCCCCCC3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2;s1s7;s3s7;s5;s6;s3;s12;s13;s10;s11;s10;s11;s14;s15;s16;s17;s18;s20s22;s21s23;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s12;s3;s13;s13;s14;s14;s15;s16;s17;s18;s2;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2122385 0.1561400 0.1268413 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= 22578 NPrTT= 113193 LenC2= 19728 LenP2D= 59870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.98D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 301 301 301 301 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1060.24928720840 -1060.39730319059 -0.148015982185 -1060.67484135297 -0.277538162388 -1060.68328065453 -0.008439301553 -1060.69053256147 -0.007251906942 -1060.69083703050 -0.000304469036 -1060.69086585579 -0.000028825283 -1060.69087164575 -0.000005789959 -1060.69103244937 -0.000160803623 -1060.69104263258 -0.000010183209 -1060.69104166706 0.000000965522 -1060.69104285541 -0.000001188353 -1060.69104286978 -0.000000014375 -1060.69104287036 -0.000000000578 -1060.69104287044 -0.000000000080 -1060.69104287045 -0.000000000009 -1060.69104287 16 1.055058798817e+03 -6.939403079120e+03 2.587653519209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652308 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= 760000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.01D+02 6.30D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 9.33D+01 1.43D+00. 168 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.76D-01 3.74D-02. 168 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.26D-05 4.25D-04. 84 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 8.52D-09 8.28D-06. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 9.40D-13 5.41D-08. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 5.71D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 762 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.606 10.770 236.763 -21.861 8.749 210.107 474.272 9.599 418.220 -62.206 23.839 369.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13617.900S 2017-11-24T09:29:10.000+01:00 -18.76106 -18.74265 -13.98497 -9.94971 -9.94427 -9.93593 -9.91823 -9.91620 -9.91269 -9.91152 -9.90763 -9.90749 -9.90647 -9.90534 -9.90529 -9.90432 -9.90360 -9.90309 -9.90243 -9.90099 -9.89949 -9.89767 -9.89524 -9.89383 -9.88516 -0.93207 -0.90732 -0.82178 -0.77931 -0.77518 -0.72779 -0.71723 -0.69704 -0.68074 -0.67415 -0.67127 -0.65783 -0.63747 -0.61413 -0.59930 -0.55585 -0.55076 -0.54501 -0.54319 -0.52994 -0.52375 -0.51872 -0.50783 -0.46318 -0.45808 -0.44420 -0.43621 -0.43458 -0.42186 -0.41553 -0.40921 -0.40683 -0.40576 -0.39933 -0.39573 -0.38424 -0.37840 -0.37360 -0.37294 -0.37004 -0.36480 -0.36162 -0.35063 -0.34465 -0.33833 -0.33509 -0.32961 -0.32331 -0.32043 -0.31560 -0.30728 -0.30649 -0.29973 -0.29439 -0.29378 -0.29281 -0.29221 -0.29125 -0.28190 -0.26456 -0.26121 -0.22836 -0.22590 -0.22335 -0.21481 -0.21188 -0.19735 -0.17460 -0.04142 -0.03869 -0.03672 -0.03408 0.04387 0.05105 0.06168 0.07530 0.08119 0.08793 0.09002 0.09561 0.09687 0.10379 0.10895 0.11174 0.11488 0.12006 0.12373 0.13106 0.13369 0.13396 0.13651 0.13758 0.14227 0.14374 0.14734 0.15039 0.15401 0.15697 0.16169 0.16489 0.16890 0.17020 0.17456 0.17548 0.18117 0.18426 0.18516 0.19465 0.19923 0.20054 0.20168 0.20407 0.21279 0.21831 0.22107 0.22508 0.23080 0.23746 0.24103 0.24551 0.24628 0.25649 0.26002 0.26553 0.27114 0.27444 0.27779 0.28314 0.28600 0.29214 0.29780 0.30179 0.30868 0.31155 0.31870 0.32110 0.33180 0.33395 0.33860 0.34715 0.34929 0.35163 0.35477 0.35606 0.36018 0.36499 0.36914 0.37151 0.37801 0.37839 0.38169 0.38422 0.38740 0.39196 0.39580 0.40793 0.41068 0.41396 0.41751 0.42210 0.42801 0.42928 0.43096 0.43363 0.44139 0.45055 0.45862 0.46596 0.46908 0.47804 0.47985 0.48283 0.49548 0.50645 0.51056 0.51679 0.52596 0.53337 0.54151 0.54848 0.55803 0.56548 0.58067 0.60160 0.61230 0.61940 0.62130 0.62989 0.63957 0.64946 0.65698 0.66594 0.67250 0.67824 0.68918 0.69230 0.71137 0.73955 0.76055 0.76948 0.77358 0.79510 0.82138 0.83337 0.84267 0.85858 0.86450 0.90112 0.91188 0.91369 0.91895 0.92617 0.93289 0.94831 0.95780 0.96157 0.96950 0.97856 0.98831 0.99426 1.01593 1.02041 1.02186 1.03261 1.04616 1.05534 1.06522 1.07518 1.07992 1.08225 1.10465 1.11290 1.12049 1.13168 1.13568 1.14233 1.16060 1.16547 1.17465 1.18911 1.18959 1.21099 1.21288 1.22541 1.23908 1.24988 1.26054 1.27846 1.28789 1.31118 1.32599 1.35461 1.36477 1.40071 1.40888 1.43263 1.47213 1.50551 1.52930 1.59951 1.70946 1.81295 22.30587 22.34488 22.47741 22.51030 22.52305 22.54725 22.55859 22.56561 22.58226 22.59663 22.61783 22.63930 22.64796 22.65742 22.66256 22.67624 22.67864 22.68318 22.69592 22.72397 22.78297 22.78517 31.51999 41.53057 41.56568 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 52 53 54 55 56 O 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 H H H H -0.313454 -0.453879 -0.320740 0.003521 -0.618531 -0.617046 -0.095417 -0.313923 -0.419965 0.494873 0.502349 -0.344094 -0.367665 -0.344655 -0.426961 -0.438955 -0.424436 -0.383361 -0.687431 -0.223684 -0.226190 -0.227863 -0.234604 -0.242273 -0.249416 0.266529 0.219844 0.227336 0.224741 0.221509 0.201315 0.228835 0.199093 0.224025 0.238893 0.183955 0.211553 0.235834 0.179720 0.206093 0.194132 0.194789 0.249554 0.235155 0.236859 0.241701 0.365270 0.205747 0.210129 0.218256 0.227968 0.225140 0.224230 0.220090 0.227548 0.227958 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 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.313454 -0.088610 -0.084906 0.270051 -0.171351 -0.170796 0.105898 0.114005 0.042953 0.494873 0.502349 0.051414 0.018147 0.044266 -0.177407 -0.203800 -0.187578 -0.141661 -0.053299 0.004284 -0.001050 -0.003633 -0.014513 -0.014724 -0.021458 0.00000 -1.07333600e+00 3.56091513e-01 3.58277084e-01 2.82605621e+02 1.07704883e+01 2.36763015e+02 -2.18612457e+01 8.74898819e+00 2.10107244e+02 -8.1572 -7.0935 -0.4120 0.0005 0.0007 0.0008 10.1703 20.9431 24.5988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.6064 20.7107 24.5295 26.9588 36.3603 40.4047 45.7806 48.5002 54.9051 76.8434 96.3287 105.1878 119.1576 121.8859 154.3276 180.3840 187.4558 192.2388 229.4131 234.9385 244.5473 269.5513 321.3531 336.4302 344.5187 357.7493 374.0995 382.3535 403.6551 405.2720 429.5050 454.8727 471.7427 494.8009 499.1555 517.8245 583.3873 596.0698 617.1914 617.8319 641.4253 706.3000 707.4692 731.9939 739.4945 743.0994 760.1038 777.4271 798.0107 808.6757 817.7039 824.7170 857.1373 858.7021 874.2212 893.3951 908.1312 920.1721 925.0689 933.1398 962.6466 977.8616 978.4273 981.5448 987.5103 989.4485 990.0574 994.2705 995.1761 1020.5659 1023.2185 1027.0860 1028.7844 1036.0639 1066.1896 1073.1557 1076.3276 1082.6489 1091.4145 1101.0821 1124.7165 1130.4749 1145.7847 1156.8049 1171.5387 1171.8688 1186.6925 1188.8099 1200.3215 1213.3219 1217.2209 1222.9053 1225.1020 1236.4152 1261.9743 1271.1225 1277.0108 1284.6702 1288.5397 1301.1732 1320.8564 1327.0644 1329.1340 1339.4130 1341.9976 1349.6512 1355.8923 1363.7676 1373.1587 1381.6398 1382.7358 1386.7502 1391.3878 1435.4604 1439.3709 1440.4041 1448.3830 1457.8132 1466.3791 1466.7483 1473.1695 1476.1969 1483.4782 1483.6789 1484.3428 1491.8197 1501.6414 1591.2118 1591.4864 1612.6216 1613.5026 2862.9006 2908.5225 2957.1413 2970.0788 2971.3683 2982.3062 2990.1491 2991.0835 2992.7921 2995.5241 3004.6702 3008.3617 3030.7950 3036.7736 3050.8197 3054.7053 3067.3179 3069.4850 3073.0107 3108.1499 3110.7934 3115.6681 3119.1587 3127.9399 3131.8307 3139.0233 3143.1425 3159.8324 3162.0671 3395.1865 3500.1311 4.8040 4.3250 4.2589 4.3125 3.6812 3.0889 3.0062 2.6666 3.6463 3.3844 4.9066 4.4153 2.0858 2.4785 4.3906 3.7149 2.9620 4.1013 1.1306 4.7195 3.0712 3.8598 3.1611 2.9814 2.0983 2.7972 3.9263 2.5823 2.8544 2.8451 2.2627 1.6152 2.2301 3.7504 3.2611 3.0509 4.7515 4.0016 6.2608 6.2918 2.8749 2.0202 1.8136 1.2520 1.1370 1.6390 1.8929 3.0067 1.1539 2.9837 3.7633 2.8266 1.2579 1.2483 1.9576 1.8526 2.0160 1.5126 1.4985 1.1972 2.5843 1.4327 1.4355 2.9190 2.8423 6.0080 4.0344 1.3186 1.3288 2.6498 2.7228 2.2031 2.2190 2.4803 2.5919 1.8590 2.4451 1.9230 1.6349 2.0334 2.6845 2.2350 1.4095 1.3673 1.0543 1.0518 1.1213 1.1339 1.4983 2.2341 2.3287 1.4048 1.3755 1.3362 1.2086 1.2971 1.1422 1.0969 1.3102 1.4150 1.3021 1.2942 1.2704 1.3004 1.4030 1.3454 1.4588 1.2807 1.3098 7.3603 5.5955 1.3182 1.3529 1.0977 2.1146 2.1525 1.2053 1.1065 1.0777 1.1177 1.0602 1.0439 1.5225 1.6856 1.8083 1.0907 1.0766 6.0238 6.0208 6.1160 6.0504 1.0706 1.0702 1.0633 1.0585 1.0386 1.0791 1.0669 1.0597 1.0840 1.0644 1.0760 1.0979 1.0901 1.1015 1.1022 1.1015 1.1007 1.1062 1.0993 1.0873 1.0875 1.0870 1.0865 1.0916 1.0909 1.0952 1.0957 1.1012 1.1013 1.0735 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