Gaussian 09 GINC-KIMIK2025 CBGUSER 000081684 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2555999999998 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,26,25,24,23,14,22,21,19,20,18,17,16,2,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:60OO1CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;;s17s18;s18;s17;s20s21;s18;s20;s23;s24s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2547.inp" -scrdir="/scratch/" chk=000081684.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081684 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 16 16 12 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 R58 R59 R60 R61 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 16 17 16 4 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 51 52 53 19 21 19 20 23 54 22 24 22 55 56 25 57 26 58 26 59 60 1.3936 1.3969 1.2236 1.5295 1.5303 1.0967 1.0968 1.5295 1.0968 1.0969 1.53 1.0965 1.0966 1.5295 1.0968 1.0968 1.5319 1.0971 1.097 1.5295 1.0968 1.0969 1.5317 1.0975 1.0975 1.529 1.0968 1.0969 1.5288 1.097 1.0971 1.5274 1.0972 1.0973 1.5211 1.0961 1.0961 1.5128 1.0957 1.0958 1.0946 1.0946 1.0945 1.3951 1.3917 1.4044 1.4152 1.4043 1.0886 1.4044 1.4044 1.3952 1.0865 1.088 1.3952 1.088 1.3952 1.0881 1.3917 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 16 4 4 4 5 5 27 3 3 3 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 8 12 12 41 9 9 9 13 13 43 10 10 10 14 14 45 11 11 11 15 15 47 12 12 12 16 16 49 13 13 13 51 51 52 1 1 2 1 1 19 19 19 20 17 17 18 18 18 22 17 17 22 20 20 21 18 18 25 20 20 26 23 23 26 24 24 25 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 16 49 50 49 50 50 51 52 53 52 53 53 2 14 14 19 21 21 20 23 23 18 54 54 22 24 24 22 55 55 21 56 56 25 57 57 26 58 58 26 59 59 25 60 60 112.8598 111.3096 109.6506 109.4807 109.6302 109.5251 107.1514 111.3566 109.648 109.4755 109.4848 109.6372 107.1435 111.2222 109.7197 109.654 109.5767 109.3997 107.1797 111.3069 109.6573 109.4922 109.4922 109.6541 107.145 113.4727 109.3947 109.2862 108.8169 108.8987 106.7516 111.3517 109.6335 109.4953 109.6328 109.4905 107.1416 115.872 108.696 108.427 108.5235 108.6084 106.3035 111.3139 109.6536 109.4869 109.4872 109.6479 107.1584 113.4933 108.9176 108.8251 109.4638 109.1995 106.7179 111.372 109.7652 109.6129 109.5584 109.7396 106.679 111.3657 109.8061 109.7677 109.2451 109.3027 107.26 111.91 109.7865 109.684 108.2226 108.0833 109.0925 110.9985 111.0078 110.2384 108.325 108.0818 108.0838 126.5654 108.0421 125.3925 119.9708 119.9905 120.0387 119.2796 121.4451 119.2753 120.6841 119.1235 120.1924 119.2707 119.2727 121.4566 120.0483 120.3436 119.6082 120.6786 120.5349 118.7865 120.685 120.5394 118.7755 120.6803 120.534 118.7857 120.0409 119.9517 120.0074 120.0458 119.9436 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 17 17 16 16 5 5 5 27 27 27 28 28 28 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 11 11 11 47 47 47 48 48 48 12 12 49 49 50 50 1 1 21 21 1 1 19 19 20 20 23 23 19 19 23 23 19 19 20 20 18 18 24 24 18 18 22 22 17 17 55 55 18 18 57 57 20 20 58 58 23 23 59 59 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 16 16 17 17 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 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 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 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 2 14 19 21 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 15 47 48 15 47 48 15 47 48 16 49 50 16 49 50 16 49 50 51 52 53 51 52 53 51 52 53 1 2 1 2 1 2 18 54 18 54 22 55 22 55 17 54 17 54 22 24 22 24 25 57 25 57 21 56 21 56 26 58 26 58 20 56 20 56 26 59 26 59 25 60 25 60 24 60 24 60 0.0787 179.9944 -90.0293 90.0014 -178.69 -57.3645 59.9093 59.8308 -178.8437 -61.57 -57.4571 63.8684 -178.8579 178.6686 -59.9302 57.5341 -59.8403 61.5609 179.0252 57.4617 178.8629 -63.6728 -178.6538 -57.3454 59.9455 59.9256 -178.766 -61.4752 -57.3473 63.9611 -178.7481 -179.0928 -57.3791 59.1672 59.4225 -178.8637 -62.3174 -57.8094 63.9043 -179.5494 -178.6529 59.8483 -57.4264 59.9422 -61.5565 -178.8312 -57.3467 -178.8455 63.8799 -179.07 -56.5993 58.5595 58.8945 -178.6349 -63.4761 -57.1141 65.3565 -179.4846 178.6411 57.3368 -59.9649 -59.8598 178.836 61.5343 57.4117 -63.8925 178.8057 -177.4236 60.3649 -55.6183 60.0147 -62.1968 -178.1801 -55.1491 -177.3606 66.6562 178.6529 57.1452 -59.7144 -59.9458 178.5465 61.6869 57.3528 -64.1549 178.9855 179.659 58.5226 -59.158 -58.433 -179.5695 62.7499 58.0626 -63.0738 179.2456 178.417 -61.3912 58.4693 -59.9551 60.2367 -179.9029 56.8579 177.0498 -63.0898 60.2402 -60.3005 179.9656 -178.2962 61.1631 -58.5708 -61.2139 178.2453 58.5114 -178.9433 0.9736 59.9557 -120.1274 -58.0628 121.8541 -179.9423 -0.0124 0.0271 179.957 179.9641 0.0066 -0.0053 -179.9628 -0.0396 -179.9687 -179.9868 0.084 0.0305 -179.9954 179.9789 -0.047 179.9981 -0.0315 0.0509 -179.9787 -0.0094 179.9782 -179.9829 0.0047 0.0142 -179.9832 179.9878 -0.0097 -0.0034 -179.9912 179.9544 -0.0334 -0.0213 179.9773 -179.9921 0.0064 0.0157 179.9989 -179.9869 -0.0037 -0.0123 -179.9955 179.9891 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 345 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 14844 LenP2D= 45231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.12D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00153 0.00214 0.00310 0.00345 0.00361 0.00370 0.00380 0.00381 0.00388 0.00430 0.00496 0.00545 0.00658 0.01833 0.01991 0.01998 0.02013 0.02064 0.02088 0.02094 0.02100 0.02117 0.02147 0.02165 0.02173 0.02187 0.02258 0.02321 0.02848 0.03443 0.03450 0.03457 0.03462 0.03472 0.03479 0.03501 0.03528 0.03559 0.03578 0.03787 0.04353 0.04623 0.04685 0.04755 0.04807 0.04812 0.04814 0.04819 0.04824 0.04833 0.04843 0.04866 0.04931 0.05145 0.05533 0.05616 0.08297 0.08390 0.08442 0.08449 0.08454 0.08458 0.08465 0.08467 0.08470 0.08479 0.08499 0.09322 0.12064 0.12214 0.12256 0.12276 0.12290 0.12304 0.12308 0.12311 0.12325 0.12427 0.12604 0.13250 0.13878 0.15813 0.15895 0.15997 0.16000 0.16004 0.16007 0.16009 0.16020 0.16045 0.20128 0.21235 0.21570 0.21794 0.21881 0.21901 0.21919 0.21922 0.21962 0.22001 0.22046 0.22229 0.22397 0.22709 0.23155 0.23302 0.24306 0.24591 0.24713 0.25164 0.26695 0.29133 0.29267 0.29282 0.29402 0.29434 0.29457 0.29501 0.29519 0.29612 0.29647 0.30145 0.30583 0.31730 0.33378 0.33914 0.33959 0.33980 0.33983 0.34006 0.34013 0.34020 0.34023 0.34031 0.34031 0.34035 0.34036 0.34047 0.34054 0.34058 0.34068 0.34082 0.34109 0.34117 0.34134 0.34149 0.34213 0.34256 0.34290 0.34304 0.34405 0.35011 0.35038 0.35042 0.35068 0.35241 0.35260 0.35753 0.37783 0.39322 0.41316 0.41857 0.43239 0.43837 0.45573 0.45789 0.45810 0.45900 0.46223 0.46722 0.49152 0.61040 0.92760 RFO step: Lambda=-2.30771755D-08. 1 2 0.00105284 0.00000091 0.00000047 0.00000003 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 R58 R59 R60 R61 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.67168 2.70440 2.35812 2.92026 2.92037 2.09816 2.09819 2.92031 2.09796 2.09803 2.92034 2.09813 2.09809 2.92000 2.09816 2.09820 2.92063 2.09819 2.09816 2.92015 2.09755 2.09754 2.92045 2.09824 2.09821 2.91844 2.09821 2.09851 2.92150 2.09826 2.09827 2.91248 2.09087 2.09286 2.91802 2.09627 2.09631 2.87143 2.09684 2.09021 2.09104 2.09105 2.08944 2.63796 2.70849 2.70151 2.74032 2.71293 2.06890 2.70699 2.71001 2.63870 2.05935 2.07188 2.63846 2.07208 2.63902 2.07235 2.70760 2.07034 2.07010 2.19513 1.97866 1.90664 1.90736 1.90648 1.90685 1.85370 1.97809 1.90722 1.90672 1.90739 1.90663 1.85368 1.97832 1.90673 1.90719 1.90683 1.90705 1.85358 1.97758 1.90619 1.90686 1.90682 1.90829 1.85403 1.97895 1.90714 1.90674 1.90676 1.90656 1.85349 1.97715 1.90701 1.90778 1.90636 1.90761 1.85387 1.97861 1.90681 1.90701 1.90678 1.90692 1.85354 1.97031 1.90593 1.90489 1.91504 1.90910 1.85498 1.97869 1.90796 1.90824 1.90562 1.90571 1.85344 1.95756 1.91870 1.91587 1.90746 1.90982 1.85139 1.97186 1.90479 1.90463 1.91238 1.91240 1.85404 1.97485 1.92582 1.94714 1.87340 1.89382 1.84262 1.93628 1.93647 1.94764 1.87754 1.88158 1.88155 2.17791 1.89645 2.20877 1.98082 2.18118 2.12111 2.07739 2.12973 2.07607 2.10049 2.08038 2.10231 2.07027 2.07828 2.13464 2.06825 2.09735 2.11758 2.12887 2.07449 2.07983 2.10555 2.07668 2.10095 2.10708 2.07506 2.10104 2.10156 2.09617 2.08546 2.09782 2.09875 2.08661 0.03341 -3.09694 -3.09013 0.06382 3.14130 -1.01021 1.01097 1.01083 -3.14068 -1.11950 -1.01041 1.12126 -3.14074 -3.13739 -1.00663 1.01442 -1.00683 1.12393 -3.13820 1.01404 -3.13839 -1.11733 -3.13149 -1.00164 1.01947 1.02012 -3.13322 -1.11211 -1.00111 1.12874 -3.13333 3.14053 -1.01126 1.00967 1.00982 3.14122 -1.12103 -1.01121 1.12019 3.14112 -3.13874 1.01488 -1.00701 1.01494 -1.11462 -3.13651 -1.00731 -3.13688 1.12442 -3.14015 -1.00919 1.01176 1.01142 -3.14080 -1.11985 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0.00005 0.00005 0.00006 0.00005 0.00004 0.00005 0.00062 0.00062 0.00063 0.00059 0.00059 0.00060 0.00057 0.00057 0.00058 -0.00020 -0.00024 -0.00025 -0.00024 -0.00027 -0.00028 -0.00024 -0.00028 -0.00029 0.00093 0.00095 0.00094 0.00095 0.00097 0.00096 0.00095 0.00097 0.00096 0.00016 0.00015 0.00010 0.00016 0.00015 0.00010 0.00017 0.00016 0.00011 0.00026 0.00030 0.00029 0.00024 0.00029 0.00028 0.00026 0.00031 0.00030 0.00017 0.00024 0.00022 0.00014 0.00021 0.00019 0.00018 0.00025 0.00022 0.00034 0.00033 0.00037 0.00031 0.00031 0.00034 0.00032 0.00032 0.00035 0.00131 0.00122 0.00130 0.00121 0.00117 0.00108 -0.00053 -0.00042 -0.00005 0.00006 0.00063 0.00104 0.00009 0.00050 -0.00005 -0.00016 0.00002 -0.00009 0.00011 0.00005 0.00004 -0.00002 -0.00007 -0.00002 0.00000 0.00005 -0.00007 -0.00010 -0.00001 -0.00004 0.00001 0.00003 -0.00005 -0.00004 -0.00002 0.00001 -0.00044 -0.00041 0.00002 0.00005 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00004 -0.00006 -0.00008 2.67167 2.70445 2.35817 2.92028 2.92038 2.09817 2.09819 2.92033 2.09797 2.09805 2.92038 2.09815 2.09810 2.92004 2.09817 2.09820 2.92064 2.09819 2.09818 2.92017 2.09756 2.09754 2.92047 2.09825 2.09822 2.91848 2.09822 2.09851 2.92152 2.09826 2.09828 2.91258 2.09088 2.09285 2.91805 2.09627 2.09630 2.87140 2.09680 2.09022 2.09105 2.09106 2.08945 2.63797 2.70852 2.70150 2.74037 2.71294 2.06891 2.70700 2.71001 2.63869 2.05936 2.07189 2.63846 2.07209 2.63902 2.07235 2.70762 2.07034 2.07010 2.19504 1.97864 1.90659 1.90742 1.90650 1.90684 1.85368 1.97814 1.90726 1.90666 1.90732 1.90667 1.85367 1.97835 1.90675 1.90717 1.90678 1.90707 1.85357 1.97756 1.90624 1.90684 1.90679 1.90831 1.85403 1.97892 1.90717 1.90670 1.90679 1.90659 1.85349 1.97716 1.90697 1.90782 1.90639 1.90759 1.85386 1.97861 1.90679 1.90704 1.90679 1.90690 1.85355 1.97029 1.90592 1.90491 1.91509 1.90906 1.85499 1.97865 1.90797 1.90824 1.90562 1.90574 1.85344 1.95755 1.91866 1.91590 1.90749 1.90976 1.85143 1.97187 1.90479 1.90462 1.91234 1.91242 1.85405 1.97482 1.92580 1.94701 1.87348 1.89388 1.84268 1.93633 1.93641 1.94764 1.87755 1.88157 1.88156 2.17789 1.89657 2.20867 1.98086 2.18116 2.12110 2.07737 2.12976 2.07606 2.10051 2.08033 2.10234 2.07026 2.07828 2.13465 2.06824 2.09734 2.11759 2.12889 2.07449 2.07980 2.10556 2.07668 2.10095 2.10708 2.07507 2.10103 2.10157 2.09616 2.08546 2.09783 2.09873 2.08663 0.03395 -3.09650 -3.09225 0.06119 3.14119 -1.01034 1.01082 1.01073 -3.14080 -1.11964 -1.01050 1.12115 -3.14088 -3.13711 -1.00638 1.01466 -1.00660 1.12413 -3.13801 1.01425 -3.13820 -1.11716 -3.13130 -1.00146 1.01967 1.02027 -3.13308 -1.11195 -1.00093 1.12891 -3.13315 3.14067 -1.01109 1.00983 1.00996 3.14139 -1.12088 -1.01105 1.12038 3.14130 -3.13867 1.01495 -1.00693 1.01500 -1.11458 -3.13645 -1.00726 -3.13683 1.12447 -3.13953 -1.00858 1.01239 1.01202 -3.14022 -1.11925 -1.00863 1.12233 -3.13990 -3.11729 1.03060 -0.99042 -0.98740 -3.12269 1.13948 1.03403 -1.10126 -3.12228 3.14050 1.01016 -1.01200 1.00955 -1.12078 3.14023 -1.01134 3.14151 1.11935 -3.12601 1.03116 -0.99906 -0.99587 -3.12188 1.13109 1.03264 -1.09338 -3.12359 -3.14137 1.00977 -1.00934 -1.00973 3.14142 1.12230 1.00974 -1.12230 -3.14142 -3.05040 -0.95111 1.09136 -0.91802 1.18127 -3.05944 1.10232 -3.08157 -1.03910 1.04206 -1.04396 3.14063 -3.11332 1.08384 -1.01476 -1.08558 3.11158 1.01298 -2.94076 0.21223 1.21356 -1.91664 -0.77011 2.38288 -3.13029 0.00953 -0.00010 3.13973 3.12780 -0.01884 -0.00104 3.13550 0.00096 -3.13885 -3.14122 0.00216 -0.00068 3.14071 3.14147 -0.00031 -3.14096 0.00115 0.00005 -3.14102 -0.00047 -3.14109 3.14133 0.00070 0.00037 -3.14108 -3.14143 0.00031 0.00132 -3.14125 -3.13517 0.00546 0.00017 -3.14127 3.14124 -0.00021 -0.00015 3.14131 3.14129 -0.00043 -0.00012 -3.14158 3.14132 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000006 0.006278 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.728659e-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 R58 R59 R60 R61 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 16 17 16 4 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 51 52 53 19 21 19 20 23 54 22 24 22 55 56 25 57 26 58 26 59 60 1.4138 1.4311 1.2479 1.5453 1.5454 1.1103 1.1103 1.5454 1.1102 1.1102 1.5454 1.1103 1.1103 1.5452 1.1103 1.1103 1.5455 1.1103 1.1103 1.5453 1.11 1.11 1.5454 1.1103 1.1103 1.5444 1.1103 1.1105 1.546 1.1104 1.1104 1.5412 1.1064 1.1075 1.5442 1.1093 1.1093 1.5195 1.1096 1.1061 1.1065 1.1065 1.1057 1.3959 1.4333 1.4296 1.4501 1.4356 1.0948 1.4325 1.4341 1.3963 1.0898 1.0964 1.3962 1.0965 1.3965 1.0966 1.4328 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 16 4 4 4 5 5 27 3 3 3 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 8 12 12 41 9 9 9 13 13 43 10 10 10 14 14 45 11 11 11 15 15 47 12 12 12 16 16 49 13 13 13 51 51 52 1 1 2 1 1 19 19 19 20 17 17 18 18 18 22 17 17 22 20 20 21 18 18 25 20 20 26 23 23 26 24 24 25 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 16 49 50 49 50 50 51 52 53 52 53 53 2 14 14 19 21 21 20 23 23 18 54 54 22 24 24 22 55 55 21 56 56 25 57 57 26 58 58 26 59 59 25 60 60 125.7718 113.369 109.2422 109.2834 109.233 109.2543 106.2094 113.3361 109.2754 109.2469 109.2853 109.2418 106.2079 113.3491 109.2478 109.2739 109.2531 109.2658 106.2024 113.3067 109.2169 109.2552 109.2528 109.3369 106.2279 113.3856 109.271 109.2483 109.2494 109.2379 106.1974 113.2825 109.2637 109.3076 109.2265 109.2981 106.219 113.366 109.2522 109.2633 109.2507 109.2585 106.2002 112.8904 109.2018 109.142 109.7237 109.3837 106.2825 113.3705 109.3181 109.3339 109.184 109.1894 106.1942 112.1599 109.9336 109.771 109.2893 109.4244 106.077 112.9794 109.1365 109.127 109.5713 109.5722 106.2287 113.1506 110.3415 111.563 107.3378 108.5081 105.5745 110.9405 110.9516 111.5913 107.5751 107.8067 107.805 124.785 108.6583 126.5531 113.4928 124.9724 121.5309 119.0254 122.0246 118.95 120.349 119.1972 120.4538 118.6176 119.0766 122.3059 118.5017 120.1691 121.3284 121.9753 118.8594 119.1652 120.6394 118.985 120.3757 120.727 118.8924 120.3806 120.4106 120.1015 119.4879 120.1965 120.2494 119.5542 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 17 17 16 16 5 5 5 27 27 27 28 28 28 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 11 11 11 47 47 47 48 48 48 12 12 49 49 50 50 1 1 21 21 1 1 19 19 20 20 23 23 19 19 23 23 19 19 20 20 18 18 24 24 18 18 22 22 17 17 55 55 18 18 57 57 20 20 58 58 23 23 59 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 16 16 17 17 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 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 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 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 2 14 19 21 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 15 47 48 15 47 48 15 47 48 16 49 50 16 49 50 16 49 50 51 52 53 51 52 53 51 52 53 1 2 1 2 1 2 18 54 18 54 22 55 22 55 17 54 17 54 22 24 22 24 25 57 25 57 21 56 21 56 26 58 26 58 20 56 20 56 26 59 26 59 25 60 25 60 24 60 24 1.9145 -177.4418 -177.0513 3.6565 179.9833 -57.8809 57.9241 57.9164 -179.9478 -64.1428 -57.8922 64.2436 -179.9514 -179.7592 -57.6759 58.1222 -57.6871 64.3962 -179.8058 58.1002 -179.8165 -64.0185 -179.4213 -57.3898 58.4113 58.4484 -179.5201 -63.719 -57.3593 64.6723 -179.5267 179.9389 -57.9408 57.8499 57.8585 179.9788 -64.2304 -57.938 64.1823 179.9731 -179.8366 58.1482 -57.6974 58.1519 -63.8633 -179.7089 -57.7147 -179.7298 64.4246 -179.9175 -57.8225 57.9695 57.9502 -179.9548 -64.1628 -57.8228 64.2722 -179.9358 -178.5961 59.0627 -56.7324 -56.5602 -178.9014 65.3035 59.2594 -63.0818 -178.8769 179.8841 57.8238 -58.0371 57.7883 -64.2719 179.8671 -58.0002 179.9396 64.0786 -179.1166 59.0725 -57.2477 -57.0683 -178.8792 64.8006 59.156 -62.655 -178.9751 -180.0019 57.8385 -57.848 -57.867 179.9734 64.2869 57.8388 -64.3207 -180.0072 -174.7853 -54.5085 62.518 -52.6069 67.6698 -175.3036 63.1481 -176.5752 -59.5486 59.6861 -59.8336 179.9235 -178.3983 62.082 -58.1609 -62.2179 178.2624 58.0195 -168.5684 12.0896 69.4573 -109.8846 -44.1907 136.4673 -179.3221 0.5705 -0.0026 179.89 179.1738 -1.1393 -0.0645 179.6223 0.0576 -179.8338 -179.9795 0.1292 -0.0454 179.947 179.9905 -0.0171 -179.9599 0.0669 0.003 -179.9701 -0.0225 -179.9654 179.9855 0.0425 0.0203 -179.972 -179.9876 0.02 0.0766 -179.9806 -179.6064 0.3364 0.0084 -179.9848 179.9811 -0.012 -0.0092 179.9822 179.9831 -0.0255 -0.0054 -179.9969 179.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 320.2555999999998 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0.01127 0.01375 -0.01556 0.03003 -0.03203 -0.05240 0.00948 0.09191 -0.03841 -0.00230 -0.03680 0.00263 -0.02343 0.03898 -0.02775 0.00338 0.00723 -0.01861 -0.05030 -0.04826 0.00103 0.00653 -0.06483 0.07855 0.12659 0.01486 0.04079 -0.00111 0.02007 -0.00333 -0.00287 -0.00070 0.00453 0.00113 -0.00608 -0.00183 -0.00008 0.01561 0.00013 0.00195 0.00152 -0.00191 -0.00173 0.00082 0.00042 -0.00570 -0.00022 -0.00014 -0.01259 0.15000 -0.21122 0.09517 -0.03298 -0.07490 0.00313 -0.26721 -0.65127 -0.02929 0.00298 0.52630 0.00533 0.33753 0.06111 0.32612 -0.02715 0.08130 0.12719 -0.13987 0.05867 -0.23386 0.18764 0.03425 -0.20369 -0.22353 0.05946 -0.14090 0.05612 0.01948 -0.20320 -0.02777 0.07227 0.06609 0.08733 -0.03626 -0.07910 -0.00003 0.30773 0.00847 0.00931 0.14235 0.10112 0.00919 -0.09287 -0.22867 0.09649 -0.47429 -0.06933 -0.45793 -0.33973 -0.29036 0.15542 -0.62545 0.04375 0.20499 0.02392 0.44335 0.08077 0.04217 0.08530 0.09038 0.51542 -0.05745 0.04244 0.27723 0.10766 -0.06003 -0.07961 0.42477 0.10278 -0.31398 0.18249 0.50906 -0.50077 0.18917 -0.03555 -0.45787 0.22178 1.31495 0.66496 -0.02946 0.76762 -1.89716 0.24768 -1.20684 0.44432 -0.80686 -0.06224 0.13423 0.66898 -0.44396 0.62787 0.38016 -0.20660 0.28135 -0.26971 0.36106 0.18137 -0.00108 0.25919 -0.07232 0.39850 0.26373 -0.63133 1.38675 0.93445 -0.11801 0.31891 -0.04250 -0.26537 0.15878 0.03120 -0.03997 0.02816 -0.17417 -0.04293 0.03590 -0.00040 0.52968 0.82059 -0.57913 1.28616 0.08867 -0.49220 -0.92167 0.73999 -1.75768 -1.18864 -0.45627 -0.23830 -0.27856 -1.13621 -0.02959 -1.14904 -0.31444 -0.89658 0.60301 -0.23827 0.09984 0.10955 -0.01030 -0.43478 -0.04827 -0.07494 0.16632 -0.49846 -1.14985 -0.25952 -0.07237 0.15223 -0.42162 0.07524 0.12654 0.07338 0.33359 -0.12234 -0.09589 0.23446 -0.26822 0.03097 -0.52553 -0.08275 -0.08180 -0.45182 -0.27836 0.52479 -0.05728 -0.00884 1.04976 0.34264 -1.38787 -1.72758 -0.32185 -0.51789 -0.19057 0.12280 0.55088 0.19351 -0.05589 0.19144 0.12576 0.32770 -1.22766 -0.55449 -1.80426 -0.72914 -0.08547 1.57052 1.28004 -0.17846 -0.00448 -0.08844 -0.09845 1.13226 0.74288 2.29967 -0.24941 -0.02460 -0.00798 -0.04723 -0.05259 -0.01304 0.07083 -0.00851 -0.04382 -0.08638 -0.01124 0.02932 -0.02321 -0.05712 -0.00238 -0.00255 0.00330 0.01763 0.00061 -0.00191 -0.01329 -0.03831 -0.00206 -0.00355 0.00058 0.08101 0.04574 -0.01381 -0.00175 -0.00484 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.0943 -0.5046 -0.8540 0.9964 -146.4840 -151.5317 -161.0639 2.1865 2.2176 -9.0023 6.5425 1.4949 -8.0374 2.1865 2.2176 -9.0023 530.8438 -2.8690 -0.8234 110.6955 42.5216 76.4121 72.4134 -0.6675 0.5453 -36.4915 -50454.3771 -985.0395 -608.2462 525.4604 533.9104 95.0988 -32.6490 5.0606 -16.7090 -8398.6430 -8735.1218 -270.0544 -359.6614 -10.5126 -2.6729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,26,25,24,23,14,22,21,19,20,18,17,16,2,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:60OO1CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;;s17s18;s18;s17;s20s21;s18;s20;s23;s24s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5245479 0.0250298 0.0246876 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= 270 273 276 276 276 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 14457 LenP2D= 44134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.49D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 260 263 264 265 266 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1083.28808184282 -1083.36098065762 -0.072898814797 -1083.69522740810 -0.334246750481 -1082.44975489837 1.245472509725 -1083.81876502261 -1.369010124238 -1083.93222945422 -0.113464431612 -1083.93718459875 -0.004955144528 -1083.93754151832 -0.000356919570 -1083.93759428752 -0.000052769198 -1083.93797952074 -0.000385233223 -1083.93798568378 -0.000006163039 -1083.93798174575 0.000003938029 -1083.93798767659 -0.000005930844 -1083.93798790988 -0.000000233283 -1083.93798792208 -0.000000012203 -1083.93798792223 -0.000000000153 -1083.93798792238 -0.000000000149 -1083.93798792 17 1.079742076973e+03 -6.425299173440e+03 2.309185468966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. 3.70812261e-02 -1.98540247e-01 -3.35985691e-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 52 53 54 55 56 57 58 59 60 8 8 6 6 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 1 1 1 -0.000776123 -0.003483193 -0.004969657 0.013067230 0.015398189 0.024683237 0.000330689 0.006618935 0.009594811 -0.001063018 -0.006530053 -0.009337385 -0.004561695 -0.004397022 -0.007925418 0.001162271 0.005400423 0.009959978 -0.007221159 0.001192621 0.002300136 -0.000086546 -0.004950095 -0.009809248 0.000287218 0.001631670 0.002565297 0.003310004 0.004001847 0.007992666 0.007410285 0.000601997 0.000631160 0.000199312 -0.002392118 -0.003152820 0.002361706 -0.002620980 -0.002735822 -0.000952110 0.006424553 0.008857854 -0.005603885 0.001902867 0.001932818 -0.036352302 -0.013534707 -0.021693231 0.025778286 0.021938289 -0.010714126 -0.006617256 0.004707938 -0.006994714 -0.021477132 -0.007563483 -0.008271168 0.006516921 -0.007405496 0.008270873 0.011735455 -0.017862179 0.016446496 -0.014713694 -0.016305287 0.002093644 0.012776138 0.018841821 -0.005623383 0.020961369 0.007166960 0.006435761 -0.012932884 0.015512877 -0.016729731 0.011117080 -0.017359484 0.016947223 -0.000801071 -0.007728678 -0.001153878 -0.000286819 0.002178377 -0.007588821 0.000595948 0.007706105 0.001262698 0.000346337 -0.002202247 0.007483135 0.000240462 -0.002212675 0.007798697 0.001274097 0.007953157 0.001394935 -0.001008258 -0.007741994 -0.001465364 -0.000041603 0.002450209 -0.007466957 0.000840371 0.001972372 -0.008126503 -0.000222103 -0.008446295 -0.001653449 0.000210033 -0.002424022 0.007214499 0.000755633 0.007607914 0.001649460 0.000257140 -0.001895074 0.008480047 0.000853359 0.008535748 0.001498113 -0.000931193 0.002453589 -0.007764720 -0.001122701 -0.008020093 -0.001712823 -0.002161342 -0.008194848 -0.001087349 -0.000997911 0.001777985 -0.008424451 0.000335334 -0.001220045 0.005891836 0.000944606 0.005704536 0.001427216 0.002328515 0.007728066 0.001391496 0.001114991 -0.001323633 0.008057901 0.000622887 -0.006620607 -0.005113234 0.000867379 -0.002141247 -0.008188014 -0.001840484 -0.007112304 -0.000877860 -0.000815881 0.001635875 -0.007122975 -0.007657200 0.002199550 0.001921325 -0.002199981 0.003529775 -0.002977914 -0.004259217 -0.004452147 0.000864557 0.003643236 -0.002179422 0.003347625 -0.004439199 0.002107400 -0.003600690 0.000508866 -0.004947790 0.003492717 0.002557105 0.005421019 -0.002064380 0.005832504 0.000964555 0.002457871 0.036352302 0.008117830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.95863617665 -1083.95864954084 -0.000013364189 -1083.95864960121 -0.000000060373 -1083.95864958302 0.000000018195 -1083.95864962414 -0.000000041117 -1083.95864962431 -0.000000000173 -1083.95864962439 -0.000000000078 -1083.95864962440 -0.000000000015 -1083.95864962 8 1.078154769524e+03 -6.334915626578e+03 2.264915013089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.819086 -18.769695 -10.039255 -9.975690 -9.923444 -9.919891 -9.916112 -9.912788 -9.911163 -9.910821 -9.910266 -9.910019 -9.909691 -9.909656 -9.895659 -9.891836 -9.887097 -9.885416 -9.884478 -9.883870 -9.883159 -9.882512 -9.882246 -9.881928 -9.881772 -9.876449 -1.016775 -0.947794 -0.799868 -0.753962 -0.736522 -0.726338 -0.714558 -0.707651 -0.696208 -0.681429 -0.668155 -0.660215 -0.640138 -0.612347 -0.588641 -0.571603 -0.564100 -0.543741 -0.537616 -0.519707 -0.515254 -0.510535 -0.505632 -0.503658 -0.466084 -0.461583 -0.443141 -0.438109 -0.426313 -0.426022 -0.416546 -0.409111 -0.403016 -0.400030 -0.387410 -0.386830 -0.378621 -0.376567 -0.374716 -0.372549 -0.370173 -0.357665 -0.356847 -0.354252 -0.344060 -0.343855 -0.334941 -0.325931 -0.323271 -0.315434 -0.313374 -0.312763 -0.308289 -0.303461 -0.297576 -0.295389 -0.289005 -0.285660 -0.279417 -0.279284 -0.277236 -0.277080 -0.272832 -0.272827 -0.269219 -0.267926 -0.257169 -0.248234 -0.232603 -0.220063 -0.195364 -0.076448 -0.059372 -0.033332 -0.013626 0.049647 0.058874 0.079996 0.085702 0.087242 0.089381 0.093599 0.101797 0.104608 0.110249 0.115724 0.117748 0.120396 0.123320 0.126804 0.129806 0.134692 0.136142 0.137603 0.146413 0.146999 0.149164 0.151710 0.153006 0.159065 0.162874 0.164197 0.168461 0.176824 0.178041 0.180159 0.180908 0.182813 0.188573 0.191782 0.194087 0.195947 0.197789 0.200237 0.202255 0.202868 0.210831 0.214004 0.216320 0.222294 0.223051 0.228610 0.234429 0.237223 0.238587 0.241898 0.247118 0.249735 0.251084 0.253490 0.255190 0.261728 0.269042 0.271481 0.279844 0.280816 0.281864 0.292298 0.295144 0.300190 0.302813 0.305890 0.309351 0.311411 0.313364 0.314719 0.324990 0.325741 0.328161 0.333083 0.344015 0.345390 0.350876 0.356849 0.359027 0.359405 0.362712 0.365382 0.368890 0.373952 0.379625 0.387195 0.388809 0.390777 0.392864 0.396296 0.400663 0.403316 0.408747 0.409896 0.414125 0.422435 0.423696 0.427492 0.436366 0.441073 0.444218 0.460570 0.464349 0.465761 0.479180 0.481568 0.488675 0.492243 0.500893 0.503412 0.506369 0.512917 0.517012 0.518802 0.528464 0.540936 0.544265 0.554878 0.557921 0.561769 0.570635 0.576590 0.602613 0.608508 0.618463 0.631615 0.639218 0.663139 0.689690 0.700304 0.709511 0.732022 0.743492 0.763580 0.769211 0.806903 0.817943 0.824408 0.834730 0.843154 0.862018 0.889116 0.890836 0.902746 0.913982 0.924899 0.939893 0.947349 0.953772 0.957073 0.964748 0.967966 0.971976 0.975751 0.981811 0.994077 1.001606 1.004179 1.007891 1.012285 1.027064 1.028393 1.035057 1.050145 1.059662 1.068854 1.086368 1.087507 1.109570 1.111953 1.120562 1.122170 1.143865 1.144696 1.150982 1.166777 1.174444 1.176483 1.180416 1.182503 1.183262 1.191778 1.204063 1.213339 1.215748 1.242576 1.261593 1.285275 1.297512 1.329623 1.344247 1.368437 1.401905 1.431838 1.458275 1.467734 1.512839 1.574797 1.667985 1.733766 22.256645 22.406571 22.457834 22.492607 22.533028 22.545988 22.563948 22.564822 22.579764 22.586318 22.607855 22.629110 22.648176 22.663727 22.673083 22.675126 22.682957 22.688147 22.692318 22.695593 22.696973 22.738068 22.758644 22.783537 41.507146 41.536702 29.114914 29.116630 15.957483 15.957098 15.953918 15.953670 15.955657 15.954140 15.952868 15.955767 15.954090 15.954517 15.955287 15.955430 15.957951 15.958079 15.958069 15.958094 15.958934 15.958130 15.958107 15.958232 15.958093 15.958359 15.957944 15.957731 2.513700 2.805997 1.508632 1.566347 1.367398 1.337529 1.393713 1.567449 1.424644 1.577334 1.517450 1.597099 1.466966 1.529406 1.603502 1.532811 1.538308 1.336240 1.504149 1.528420 1.314788 1.254768 1.277163 1.244956 1.167420 1.397383 1.463370 1.196428 1.512656 0.856673 0.925329 1.612207 1.003038 1.565892 1.155545 1.304502 1.200897 1.259018 1.189947 1.248511 1.026657 1.185638 1.180259 1.054925 1.241556 1.323774 1.181601 1.114629 1.513863 1.448846 1.407988 1.537611 1.788818 1.169678 1.212229 1.488441 1.102658 1.210937 1.193971 1.390175 1.328496 1.254031 1.148875 1.063559 1.026134 1.004725 1.219148 1.584806 2.431434 1.336823 1.348324 1.483233 1.876533 1.814894 1.416930 1.734795 2.417674 1.096740 0.995120 0.938721 1.040874 0.930682 1.052110 1.148632 1.091460 1.164586 1.408027 1.424499 1.089567 1.695834 1.174243 1.198053 1.212688 1.051246 1.055398 1.271773 1.258247 1.174484 1.178999 1.180670 1.315337 1.198446 1.386060 1.269150 1.447579 1.365290 1.082980 1.049276 1.054804 1.110146 1.453648 1.083865 1.292305 1.205846 1.361160 1.366961 1.205007 1.305911 1.201640 1.352477 1.355009 1.497891 1.513609 1.282274 1.508160 1.317178 1.522494 1.568470 1.456698 1.293384 1.330857 1.396003 1.503568 1.235179 1.332010 1.540077 1.267623 1.568434 1.486130 1.671900 1.402237 1.134948 1.047129 1.027165 1.363266 1.457444 1.841455 1.415741 1.480718 1.871477 1.440809 1.672000 1.655604 2.015969 1.473097 1.411410 1.788998 1.626509 1.988881 1.463914 1.416029 1.616476 1.866188 1.585322 1.686137 1.766176 1.603918 1.598938 2.072323 2.206903 1.547892 2.501885 1.953150 1.994205 2.320302 2.212077 2.038195 1.924259 1.831398 1.971747 2.230679 2.398944 1.628247 2.030134 1.642536 2.418283 3.074086 2.621836 2.063290 2.025007 2.429264 1.532441 2.233943 1.104231 1.152355 2.466243 2.402710 2.212038 2.286096 2.010505 2.291351 2.535929 2.508201 2.515810 2.491995 2.583285 2.159247 2.516121 2.450030 2.279744 1.955228 2.346724 2.499988 2.299232 2.900732 2.912214 2.986341 2.792192 3.050913 2.523643 2.978575 2.938237 2.947357 3.077057 3.087936 2.905170 2.956756 2.415383 3.055531 3.080146 2.899034 2.993958 2.754358 2.891446 3.024538 2.862616 3.073917 3.066611 2.997709 2.547424 2.856464 2.891555 2.586212 2.625335 2.613561 2.623218 2.725334 2.610290 2.618988 2.560500 2.563201 2.641520 2.665327 2.594166 2.606919 2.558968 2.560477 2.592023 2.680548 2.799492 2.684338 2.801498 2.928201 2.761230 2.709444 2.750371 2.872015 2.765892 3.004976 2.842576 2.920732 2.949951 2.823624 2.846722 5.003478 5.326026 57.410857 57.405639 57.406272 57.416448 57.416257 57.408568 57.416611 57.401741 57.402258 57.414518 57.410796 57.405342 57.397936 57.388706 57.394613 57.388025 57.377297 57.404869 57.374781 57.373641 57.371840 57.399430 57.389837 57.377169 105.850000 105.840764 1.078154769524D+03 PT16929.800S 2017-06-13T07:42:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13233 0.85929 0.94745 0.90449 0.99798 1.25074 1.20437 0.14406 0.43786 0.39492 1.13251 0.85915 0.97814 0.84497 1.31555 1.02450 1.05102 0.41641 0.31440 0.24346 1.17427 0.81418 0.72501 0.60267 0.86990 0.90933 0.89436 0.05092 0.19795 0.16332 1.17426 0.81418 0.72485 0.60325 0.87012 0.90999 0.89405 0.05161 0.19980 0.16324 1.17427 0.81419 0.72526 0.60219 0.86885 0.91044 0.89462 0.05060 0.19587 0.16308 1.17426 0.81418 0.72487 0.60272 0.87045 0.91061 0.89312 0.05121 0.19956 0.16219 1.17427 0.81419 0.72502 0.60257 0.86814 0.90997 0.89490 0.04957 0.19230 0.16459 1.17426 0.81418 0.72479 0.60444 0.86907 0.91267 0.89294 0.04922 0.19987 0.15928 1.17427 0.81419 0.72510 0.60187 0.86787 0.90892 0.89567 0.04296 0.18426 0.16619 1.17426 0.81419 0.72420 0.60580 0.86994 0.91144 0.89438 0.04639 0.18750 0.15677 1.17427 0.81421 0.72639 0.59635 0.86775 0.90751 0.89667 0.04198 0.17736 0.15917 1.17424 0.81422 0.72412 0.60523 0.85787 0.92076 0.90103 0.04017 0.20021 0.14293 1.17426 0.81426 0.72644 0.58785 0.86379 0.91088 0.90006 0.04450 0.18416 0.16166 1.17420 0.81412 0.72632 0.63640 0.85923 0.92924 0.91734 0.08103 0.21380 0.18118 1.17422 0.81433 0.72687 0.66873 0.88925 0.92017 0.91272 0.16026 0.22575 0.20935 1.17463 0.81389 0.80499 0.25908 0.87760 0.75483 0.81629 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285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V -18.81909 -18.76969 -10.03926 -9.97569 -9.92344 -9.91989 -9.91611 -9.91279 -9.91116 -9.91082 -9.91027 -9.91002 -9.90969 -9.90966 -9.89566 -9.89184 -9.88710 -9.88542 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-0.000002640 0.000007204 0.000007258 -0.000010207 0.000007752 -0.000004015 -0.000004062 -0.000006016 0.000003462 0.000003978 -0.000001841 -0.000005255 -0.000003067 0.000001869 0.000000915 -0.000005442 -0.000007077 -0.000004408 -0.000004214 -0.000007614 0.000002106 -0.000001117 0.000010403 0.000006808 0.000000480 -0.000008468 -0.000004692 0.000001634 0.000006424 0.000002990 0.000000293 -0.000005302 -0.000004282 0.000001755 -0.000001696 0.000000879 320.2555999999998 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,26,25,24,23,14,22,21,19,20,18,17,16,2,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:60OO1CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;;s17s18;s18;s17;s20s21;s18;s20;s23;s24s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000081684 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,26,25,24,23,14,22,21,19,20,18,17,16,2,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:60OO1CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;;s17s18;s18;s17;s20s21;s18;s20;s23;s24s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24047.inp" -scrdir="/scratch/" chk=000081684-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 000081684 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 16 16 12 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000214 0.000058 0.114841 0.022120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.882792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.8872094492 328 760 328 97 97 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 60 60 60 1.00e+00 60 T C24H34O2 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 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,26,25,24,23,14,22,21,19,20,18,17,16,2,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:60OO1CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;;s17s18;s18;s17;s20s21;s18;s20;s23;s24s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5245480 0.0250298 0.0246876 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= 25200 NPrTT= 125898 LenC2= 14457 LenP2D= 44134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.49D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 263 266 266 267 268 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1083.35083416595 -1083.39398251418 -0.043148348225 -1083.71528512906 -0.321302614881 -1082.52382626012 1.191458868937 -1083.85390948864 -1.330083228517 -1083.95282992876 -0.098920440126 -1083.95782865128 -0.004998722515 -1083.95839342039 -0.000564769111 -1083.95845644913 -0.000063028740 -1083.95867230674 -0.000215857612 -1083.95867831225 -0.000006005511 -1083.95867466395 0.000003648303 -1083.95868028970 -0.000005625753 -1083.95868047582 -0.000000186121 -1083.95868048799 -0.000000012163 -1083.95868048819 -0.000000000200 -1083.95868048824 -0.000000000058 -1083.95868049 17 1.078154464551e+03 -6.334915012324e+03 2.264914657836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 402653184 MDV= 402431827 LenX= 402431827 LenY= 402323802 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 6.91D+02 1.56D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.48D+02 3.91D+00. 180 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 7.52D-01 1.03D-01. 178 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.31D-04 1.65D-03. 96 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.30D-08 2.75D-05. 13 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 9.29D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.46D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.57D-14 Solved reduced A of dimension 832 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.598 -19.414 247.108 4.295 -1.439 161.902 627.541 -48.196 515.463 9.242 -9.390 277.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4709.200S 2017-06-13T08:01:48.000+02:00 -18.81908 -18.76970 -10.03925 -9.97569 -9.92345 -9.91989 -9.91611 -9.91279 -9.91117 -9.91083 -9.91027 -9.91002 -9.90969 -9.90966 -9.89566 -9.89184 -9.88710 -9.88542 -9.88448 -9.88387 -9.88316 -9.88252 -9.88225 -9.88193 -9.88178 -9.87645 -1.01677 -0.94779 -0.79987 -0.75396 -0.73652 -0.72634 -0.71456 -0.70765 -0.69621 -0.68143 -0.66816 -0.66022 -0.64014 -0.61235 -0.58864 -0.57161 -0.56410 -0.54374 -0.53762 -0.51971 -0.51526 -0.51054 -0.50563 -0.50366 -0.46608 -0.46159 -0.44314 -0.43811 -0.42631 -0.42603 -0.41655 -0.40911 -0.40302 -0.40003 -0.38741 -0.38683 -0.37862 -0.37657 -0.37472 -0.37255 -0.37018 -0.35767 -0.35685 -0.35425 -0.34406 -0.34386 -0.33494 -0.32593 -0.32327 -0.31544 -0.31337 -0.31277 -0.30829 -0.30346 -0.29758 -0.29539 -0.28901 -0.28566 -0.27942 -0.27929 -0.27724 -0.27708 -0.27283 -0.27283 -0.26922 -0.26793 -0.25717 -0.24824 -0.23261 -0.22006 -0.19537 -0.07645 -0.05937 -0.03334 -0.01363 0.04965 0.05888 0.07999 0.08570 0.08724 0.08939 0.09360 0.10180 0.10461 0.11025 0.11572 0.11775 0.12040 0.12332 0.12680 0.12980 0.13469 0.13614 0.13761 0.14642 0.14700 0.14917 0.15172 0.15301 0.15908 0.16288 0.16420 0.16847 0.17684 0.17804 0.18016 0.18091 0.18281 0.18858 0.19178 0.19409 0.19594 0.19780 0.20023 0.20225 0.20286 0.21084 0.21400 0.21631 0.22229 0.22306 0.22861 0.23442 0.23720 0.23858 0.24190 0.24711 0.24973 0.25108 0.25349 0.25519 0.26173 0.26904 0.27146 0.27984 0.28082 0.28186 0.29229 0.29514 0.30018 0.30279 0.30588 0.30934 0.31140 0.31336 0.31470 0.32498 0.32574 0.32816 0.33308 0.34401 0.34538 0.35089 0.35684 0.35901 0.35940 0.36271 0.36538 0.36889 0.37394 0.37961 0.38720 0.38880 0.39077 0.39286 0.39630 0.40068 0.40330 0.40875 0.40990 0.41414 0.42245 0.42370 0.42749 0.43638 0.44107 0.44422 0.46057 0.46435 0.46578 0.47918 0.48156 0.48867 0.49224 0.50086 0.50341 0.50636 0.51291 0.51701 0.51880 0.52846 0.54089 0.54427 0.55488 0.55792 0.56176 0.57063 0.57659 0.60261 0.60849 0.61844 0.63161 0.63921 0.66314 0.68968 0.70030 0.70950 0.73203 0.74349 0.76357 0.76925 0.80688 0.81793 0.82440 0.83473 0.84316 0.86202 0.88911 0.89084 0.90271 0.91399 0.92489 0.93989 0.94733 0.95376 0.95706 0.96474 0.96796 0.97197 0.97574 0.98180 0.99407 1.00160 1.00417 1.00788 1.01228 1.02706 1.02839 1.03504 1.05015 1.05967 1.06887 1.08637 1.08750 1.10956 1.11195 1.12055 1.12215 1.14387 1.14469 1.15098 1.16676 1.17442 1.17647 1.18040 1.18250 1.18326 1.19177 1.20406 1.21333 1.21574 1.24257 1.26159 1.28526 1.29751 1.32964 1.34424 1.36844 1.40189 1.43184 1.45827 1.46773 1.51284 1.57480 1.66797 1.73377 22.25664 22.40657 22.45783 22.49260 22.53302 22.54599 22.56394 22.56482 22.57976 22.58631 22.60785 22.62911 22.64817 22.66372 22.67308 22.67512 22.68295 22.68814 22.69231 22.69559 22.69697 22.73807 22.75864 22.78353 41.50715 41.53670 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 57 58 59 60 O O C C 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 H H H -0.289926 -0.219164 -0.385760 -0.386296 -0.385062 -0.384578 -0.381871 -0.385183 -0.373063 -0.370931 -0.353251 -0.373381 -0.356918 -0.524365 -0.696611 0.204648 0.368011 0.396439 -0.605927 0.380323 -0.334056 -0.408141 -0.409812 -0.406619 -0.240929 -0.243343 0.193276 0.193439 0.194533 0.194232 0.193171 0.193372 0.193123 0.193376 0.191800 0.191700 0.196353 0.196254 0.189383 0.189528 0.192699 0.190797 0.187474 0.187531 0.223472 0.212260 0.194826 0.194818 0.247415 0.252477 0.209559 0.209555 0.214958 0.264075 0.304043 0.238825 0.239484 0.240437 0.228749 0.228776 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 26 O O C C C C C C C C C C C C C C C C C C C C C C C C -0.289926 -0.219164 0.000954 0.002468 0.001481 0.001921 0.001629 0.007424 0.005848 0.012564 0.021754 0.062352 0.032726 -0.024473 -0.062539 0.204648 0.368011 0.396439 -0.341853 0.380323 -0.030014 -0.169316 -0.170328 -0.166182 -0.012180 -0.014567 0.00000 5.06852919e-02 6.13532681e-01 4.85813698e-02 4.38598368e+02 -1.94141857e+01 2.47107827e+02 4.29495562e+00 -1.43946612e+00 1.61902193e+02 -2.9549 -0.0024 0.0012 0.0019 2.4862 7.2517 12.5402 15.1736 21.9256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4756 14.3201 21.3792 26.6330 40.1896 42.9854 45.3657 58.1712 71.1415 81.6409 83.6002 100.5204 103.7505 113.6103 129.0587 134.0970 140.7049 149.0649 157.8325 159.4988 182.5928 187.9006 222.8559 228.3236 246.2524 273.2201 309.1823 324.1686 347.2311 395.5064 404.8922 412.8692 437.9979 479.2894 485.0349 494.5030 512.1796 516.8610 529.8995 544.8500 618.1169 648.8675 679.9143 708.3964 720.4858 721.5806 723.8082 730.5292 745.4964 759.2923 759.6183 771.3067 779.6444 807.2538 834.6382 836.1137 850.3847 874.8168 888.7725 898.2507 911.5237 915.7791 947.3034 949.4026 963.6341 979.9631 987.3221 987.5514 993.3459 993.8868 1011.0081 1021.9362 1031.0937 1031.9400 1042.4392 1065.4398 1071.0305 1079.9083 1081.0606 1083.3382 1086.7340 1096.4304 1116.0779 1118.9232 1125.3750 1145.2280 1162.7668 1173.3851 1180.3405 1197.9968 1202.8755 1220.8615 1229.1319 1234.3351 1243.9166 1245.7497 1254.1318 1264.5179 1272.8651 1277.1943 1279.0555 1281.2668 1284.5887 1290.5829 1292.1304 1296.6820 1297.5450 1302.4620 1324.0348 1342.0802 1354.3750 1354.5781 1356.9793 1359.5980 1361.4684 1365.0869 1390.8441 1406.1861 1423.0085 1436.7190 1438.2425 1457.1711 1459.9552 1460.1052 1462.7876 1463.2713 1465.4530 1466.9842 1471.1089 1475.6483 1476.9674 1480.2568 1484.5621 1487.9895 1489.6162 1510.2714 1578.4298 1602.1081 1642.2734 1650.8753 2949.4488 2949.6446 2950.7006 2951.2413 2952.4261 2953.5687 2957.3144 2961.6449 2965.5305 2968.8819 2971.8064 2979.2756 2982.0756 2984.3746 2987.7444 2991.9304 2993.2298 2998.8223 3007.6825 3017.5962 3027.0280 3034.1302 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