Gaussian 09 GINC-KIMIK2131 CBGUSER 000044723 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2584999999998 0 1 AuxInfo=1/0/N:21,22,23,13,14,12,16,8,20,19,10,11,15,7,18,17,9,6,5,3,4,2,1/E:(1,2)(4,5)(11,12)(20,21)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:49SOO1O1NNCCC3CCCCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s7;s5;s5;s8;s10;s11s13;s9;s12s15;s1s9;s2s15;s17;s18s19;s6;s6;s2;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17827.inp" -scrdir="/scratch/" chk=000044723.chk nprocshared=8 mem=31GB #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 000044723 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 23 3 4 6 17 18 23 7 10 11 21 22 8 9 24 12 25 26 15 17 13 27 28 14 29 30 16 31 32 14 33 34 35 36 16 18 37 38 19 20 20 39 40 41 42 43 44 45 46 47 48 49 1.4557 1.4557 1.7278 1.7582 1.3651 1.425 1.4554 1.4627 1.4625 1.4851 1.485 1.5372 1.5217 1.0997 1.522 1.0951 1.0907 1.4107 1.407 1.5216 1.092 1.0947 1.5215 1.0919 1.0913 1.5245 1.0975 1.0962 1.5256 1.0952 1.0954 1.0863 1.0968 1.5084 1.405 1.0964 1.0968 1.3957 1.3929 1.3897 1.0862 1.0865 1.0918 1.0948 1.0935 1.0908 1.0951 1.0929 1.0934 1.094 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 18 7 7 10 1 1 21 5 5 5 8 8 9 7 7 7 12 12 25 7 7 15 5 5 5 13 13 27 5 5 5 14 14 29 8 8 8 16 16 31 10 10 10 14 14 33 11 11 11 13 13 35 9 9 16 12 12 12 15 15 37 1 1 9 2 2 15 17 17 20 18 18 19 6 6 6 41 41 42 6 6 6 44 44 45 2 2 2 47 47 48 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 6 17 6 17 17 23 10 11 11 21 22 22 8 9 24 9 24 24 12 25 26 25 26 26 15 17 17 13 27 28 27 28 28 14 29 30 29 30 30 16 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 16 18 18 15 37 38 37 38 38 9 19 19 15 20 20 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.8583 109.0463 107.8178 109.0677 107.8085 103.0851 116.9566 112.4427 112.44 105.0435 117.6612 117.6361 111.9669 106.8847 113.9309 110.2295 113.0478 106.495 106.0254 110.7063 111.4226 116.4848 104.2822 105.6552 107.4397 121.0834 120.3234 118.4682 102.9642 116.5997 112.073 105.4055 111.3353 108.1687 102.9244 114.6279 116.1321 111.2889 105.9743 105.6357 109.7995 109.8412 110.3948 110.0973 109.6777 106.9912 105.1685 111.71 110.8528 111.5936 110.0754 107.4783 105.1515 113.9228 110.0844 111.8573 110.0068 105.8626 121.8519 119.7769 118.3461 112.8989 107.9887 109.0602 110.4859 108.4277 107.8539 122.363 116.5146 121.1219 120.8687 118.3764 120.753 120.0183 121.8037 118.1771 119.789 120.5031 119.7066 110.6849 110.5654 110.5409 106.5562 110.0816 108.3082 111.0061 109.2388 111.5086 108.3078 109.0797 107.5869 108.2381 111.3846 110.161 108.5903 108.5618 109.8326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 17 17 3 3 4 4 6 6 23 23 18 18 18 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 22 22 22 1 1 1 21 21 21 5 5 5 9 9 9 24 24 24 5 5 8 8 24 24 7 7 7 25 25 25 26 26 26 7 7 17 17 7 7 15 15 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 9 9 9 18 18 18 9 9 16 16 1 1 9 9 2 2 15 15 17 17 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 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 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 17 17 17 17 17 17 18 18 23 23 23 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 22 21 22 21 22 9 19 9 19 9 19 15 20 47 48 49 8 9 24 8 9 24 13 27 28 13 27 28 14 29 30 14 29 30 41 42 43 41 42 43 44 45 46 44 45 46 12 25 26 12 25 26 12 25 26 15 17 15 17 15 17 16 31 32 16 31 32 16 31 32 16 18 16 18 1 19 1 19 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 15 37 38 15 37 38 15 37 38 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 2 20 2 20 20 39 20 39 19 40 19 40 18 40 18 40 -54.3726 84.3192 174.3604 -46.9478 59.9947 -161.3135 -154.747 25.0007 -25.2734 154.4743 90.0 -90.2523 -89.9913 90.4948 173.9528 54.6442 -67.4906 -54.3865 179.9997 60.9596 63.9344 -61.6794 179.2805 164.7264 49.8828 -75.5233 42.1338 -72.7099 161.8841 -164.8638 74.1398 -49.581 -42.2694 -163.2658 73.0134 -63.4997 178.6618 58.7365 155.5931 37.7546 -82.1707 50.923 -68.4436 172.7722 -168.1591 72.4743 -46.3099 -171.9383 72.4916 -51.2316 -45.7939 -161.364 74.9128 70.2381 -45.3319 -169.0552 137.9719 -46.1552 15.6862 -168.4409 -100.6245 75.2484 63.6199 -57.5888 -175.3379 -176.4367 62.3546 -55.3945 -63.3257 175.4656 57.7166 -2.6599 179.1929 -178.6076 3.2453 1.0914 -178.6448 177.0709 -2.6653 -24.8764 -146.0984 94.0604 97.8089 -23.4132 -143.2543 -145.1351 93.6428 -26.1983 25.2307 -97.5944 143.6821 148.4802 25.6551 -93.0684 -97.1628 140.0121 21.2886 -49.5991 -172.0513 70.9976 71.4555 -50.9966 -167.9478 -171.0723 66.4756 -50.4755 -0.2166 123.927 -118.7201 121.0816 -114.7748 2.578 -119.6725 4.4711 121.8239 19.8494 140.893 -101.1077 -161.9779 -40.9343 77.065 178.5711 -1.9265 0.3594 179.8617 -179.0518 1.2983 0.6992 -178.9507 179.4321 -0.151 -0.0824 -179.6655 0.7034 -179.7101 -179.6341 -0.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 17156 LenP2D= 53747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.74D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00178 0.00322 0.00513 0.00545 0.00755 0.00852 0.01087 0.01175 0.01245 0.01339 0.01496 0.01577 0.01770 0.01944 0.02076 0.02146 0.02189 0.02192 0.02207 0.02633 0.02838 0.02960 0.03215 0.03486 0.03873 0.04522 0.04643 0.04790 0.04988 0.05201 0.05268 0.05408 0.05723 0.05999 0.06096 0.06199 0.06227 0.06770 0.06818 0.06931 0.06943 0.07158 0.07297 0.07659 0.07708 0.07762 0.07972 0.08040 0.08356 0.08454 0.08778 0.09170 0.09297 0.09778 0.10072 0.10123 0.10678 0.10936 0.11069 0.11534 0.11951 0.13632 0.15240 0.15720 0.15850 0.15903 0.15987 0.16001 0.16022 0.16040 0.16090 0.16108 0.16170 0.16440 0.16952 0.17187 0.18093 0.18971 0.19820 0.20672 0.21010 0.22007 0.22427 0.22851 0.23580 0.24798 0.24922 0.25203 0.25693 0.27259 0.28076 0.28524 0.28627 0.28815 0.29210 0.30220 0.30559 0.31060 0.32643 0.33836 0.33976 0.34045 0.34073 0.34084 0.34128 0.34180 0.34200 0.34225 0.34249 0.34266 0.34288 0.34316 0.34337 0.34398 0.34419 0.34472 0.34498 0.34548 0.34601 0.34629 0.34691 0.34733 0.34877 0.35153 0.35248 0.35355 0.35473 0.36009 0.38055 0.39597 0.41060 0.41701 0.44063 0.46045 0.46581 0.46938 0.49621 0.57802 0.80153 0.92821 RFO step: Lambda=-1.67267485D-08. 1 2 0.00038587 0.00000010 0.00000011 0.00000010 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 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 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 3.10297 3.08383 3.73538 3.61935 2.67909 2.78627 2.80223 2.80798 2.79446 2.81668 2.81821 2.95146 2.90641 2.09562 2.90849 2.08830 2.09502 2.69791 2.67754 2.95084 2.10882 2.08931 2.91786 2.08710 2.11723 2.91160 2.09367 2.09093 2.95188 2.08751 2.08545 2.08329 2.08682 2.87692 2.69217 2.08859 2.09889 2.65505 2.66070 2.66046 2.06777 2.06679 2.08319 2.09101 2.09607 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0.00036 0.00040 0.00036 0.00015 0.00012 0.00017 0.00013 -0.00020 -0.00014 -0.00021 -0.00015 0.00027 0.00028 0.00030 0.00027 0.00028 0.00030 0.00025 0.00026 0.00028 0.00022 0.00021 0.00018 0.00023 0.00022 0.00018 0.00029 0.00028 0.00025 0.00001 0.00000 0.00002 -0.00006 -0.00007 -0.00006 -0.00001 -0.00002 -0.00001 -0.00030 -0.00026 -0.00025 -0.00031 -0.00026 -0.00025 -0.00032 -0.00027 -0.00026 -0.00026 -0.00023 -0.00023 -0.00022 -0.00019 -0.00019 -0.00003 -0.00003 -0.00007 -0.00007 0.00011 0.00013 0.00007 0.00008 -0.00005 -0.00009 -0.00005 -0.00009 0.00004 0.00008 0.00002 0.00006 3.10286 3.08372 3.73561 3.61934 2.67905 2.78621 2.80219 2.80800 2.79447 2.81676 2.81833 2.95141 2.90644 2.09563 2.90851 2.08830 2.09501 2.69791 2.67756 2.95081 2.10883 2.08930 2.91787 2.08710 2.11722 2.91158 2.09367 2.09093 2.95186 2.08752 2.08544 2.08329 2.08682 2.87695 2.69218 2.08860 2.09889 2.65506 2.66068 2.66045 2.06777 2.06679 2.08320 2.09100 2.09604 2.08070 2.09962 2.09050 2.07963 2.09189 2.09239 2.04092 1.86018 1.82072 1.90894 1.96971 1.85087 2.01275 2.02505 2.08158 1.88384 1.86430 1.85747 1.96087 1.98859 1.89735 1.83151 1.98498 1.89000 1.86075 1.96646 1.89972 1.90948 1.93097 1.88967 1.86472 2.12796 2.11910 2.03589 1.82581 1.96181 1.90444 1.91050 1.98570 1.87733 1.77925 1.92795 1.98236 1.96480 1.92446 1.88547 1.89998 1.92724 1.92679 1.91564 1.92244 1.87179 1.83515 1.92556 1.95333 1.93697 1.94147 1.87252 1.81510 1.88870 1.96343 1.92802 1.96553 1.90083 2.10972 2.08438 2.08601 1.93534 1.94964 1.89250 1.89289 1.93028 1.86211 2.16123 1.94969 2.16801 2.10083 2.05004 2.12901 2.06686 2.09152 2.12345 2.08056 2.08260 2.11928 1.91854 1.85310 1.99327 1.88776 1.90269 1.90542 1.90193 1.98984 1.86596 1.90233 1.89876 1.90311 1.84229 1.94974 1.92941 1.91457 1.91808 1.90885 -0.34871 1.74944 -2.57019 -0.47204 1.58411 -2.60093 -2.68666 0.35954 -0.45353 2.59266 1.63607 -1.60092 -1.38547 1.84173 -3.13128 1.07199 -1.05798 -1.16053 2.88918 0.90384 1.13976 -1.09372 -3.07906 2.89206 0.82069 -1.26027 0.50312 -1.56825 2.63398 -3.07838 1.11301 -1.00854 -0.71798 -2.80978 1.35185 -1.09225 -3.13017 1.05248 -3.12271 1.12255 -0.97798 0.83982 -1.28948 2.88923 2.87439 0.74508 -1.35939 -2.71492 1.41971 -0.61203 -0.52718 -2.67574 1.57571 1.53769 -0.61087 -2.64260 2.16784 -0.99778 -0.06767 3.04989 -2.14928 0.96828 1.07163 -1.03248 -3.09934 -3.08053 1.09855 -0.96831 -1.04260 3.13648 1.06962 0.11374 -3.11231 -3.00490 0.05223 -0.09702 -3.13139 3.02175 -0.01262 -0.08181 -2.17141 2.02816 2.02401 -0.06558 -2.14920 -2.15855 2.03504 -0.04858 0.63254 -1.41784 2.76454 2.69823 0.64785 -1.45295 -1.47805 2.75476 0.65395 -1.00653 -3.12018 1.11589 1.10470 -1.00894 -3.05606 -3.12141 1.04813 -0.99899 -0.33825 1.68469 -2.46885 1.74375 -2.51650 -0.38686 -2.45599 -0.43306 1.69659 0.43431 2.58109 -1.66580 -2.62275 -0.47597 1.56033 -3.10184 -0.04982 -0.04354 3.00848 -3.07765 0.00895 -0.03189 3.05470 3.05886 -0.04176 0.00435 -3.09627 0.03551 3.13524 -3.05002 0.04971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001856 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.752141e-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 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 23 3 4 6 17 18 23 7 10 11 21 22 8 9 24 12 25 26 15 17 13 27 28 14 29 30 16 31 32 14 33 34 35 36 16 18 37 38 19 20 20 39 40 41 42 43 44 45 46 47 48 49 1.642 1.6319 1.9767 1.9153 1.4177 1.4744 1.4829 1.4859 1.4788 1.4905 1.4913 1.5618 1.538 1.109 1.5391 1.1051 1.1086 1.4277 1.4169 1.5615 1.1159 1.1056 1.5441 1.1044 1.1204 1.5407 1.1079 1.1065 1.5621 1.1047 1.1036 1.1024 1.1043 1.5224 1.4246 1.1052 1.1107 1.405 1.408 1.4079 1.0942 1.0937 1.1024 1.1065 1.1092 1.1011 1.1111 1.1062 1.1005 1.107 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 18 7 7 10 1 1 21 5 5 5 8 8 9 7 7 7 12 12 25 7 7 15 5 5 5 13 13 27 5 5 5 14 14 29 8 8 8 16 16 31 10 10 10 14 14 33 11 11 11 13 13 35 9 9 16 12 12 12 15 15 37 1 1 9 2 2 15 17 17 20 18 18 19 6 6 6 41 41 42 6 6 6 44 44 45 2 2 2 47 47 48 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 6 17 6 17 17 23 10 11 11 21 22 22 8 9 24 9 24 24 12 25 26 25 26 26 15 17 17 13 27 28 27 28 28 14 29 30 29 30 30 16 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 16 18 18 15 37 38 37 38 38 9 19 19 15 20 20 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.933 106.5858 104.3206 109.3734 112.8613 106.039 115.3166 116.0286 119.2628 107.9365 106.8238 106.4285 112.3546 113.9361 108.706 104.9405 113.732 108.291 106.6131 112.6767 108.8458 109.4037 110.6328 108.2692 106.8395 121.9236 121.4166 116.6464 104.6099 112.4036 109.1158 109.4655 113.7722 107.5629 101.9462 110.4639 113.582 112.5691 110.2655 108.029 108.8648 110.4245 110.3942 109.7568 110.1469 107.2443 105.1475 110.3262 111.9176 110.9803 111.2356 107.2889 103.9992 108.2115 112.4975 110.467 112.6169 108.9087 120.8796 119.4254 119.5196 110.8848 111.7049 108.4349 108.4556 110.5962 106.6909 123.8251 111.7102 124.2215 120.3647 117.4601 121.9857 118.4199 119.8341 121.6682 119.2065 119.3233 121.4272 109.9247 106.1793 114.2071 108.1596 109.0175 109.1662 108.9713 114.0106 106.9149 108.9941 108.7916 109.0377 105.5539 111.7086 110.5474 109.6978 109.8987 109.3715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 17 17 3 3 4 4 6 6 23 23 18 18 18 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 22 22 22 1 1 1 21 21 21 5 5 5 9 9 9 24 24 24 5 5 8 8 24 24 7 7 7 25 25 25 26 26 26 7 7 17 17 7 7 15 15 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 9 9 9 18 18 18 9 9 16 16 1 1 9 9 2 2 15 15 17 17 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 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 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 17 17 17 17 17 17 18 18 23 23 23 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 21 22 21 22 21 22 9 19 9 19 9 19 15 20 47 48 49 8 9 24 8 9 24 13 27 28 13 27 28 14 29 30 14 29 30 41 42 43 41 42 43 44 45 46 44 45 46 12 25 26 12 25 26 12 25 26 15 17 15 17 15 17 16 31 32 16 31 32 16 31 32 16 18 16 18 1 19 1 19 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 15 37 38 15 37 38 15 37 38 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 2 20 2 20 20 39 20 39 19 40 19 40 18 40 18 -19.986 100.24 -147.2661 -27.04 90.7562 -149.0178 -153.9356 20.6016 -25.9868 148.5504 93.7352 -91.7275 -79.4021 105.5027 -179.3749 61.4557 -60.5831 -66.4832 165.5513 51.8003 65.3134 -62.652 -176.403 165.7089 47.027 -72.2028 28.8346 -89.8473 150.9229 -176.3763 63.7777 -57.7788 -41.1349 -160.9809 77.4626 -62.585 -179.351 60.3017 -178.9329 64.3011 -56.0462 48.1172 -73.8814 165.5413 164.7022 42.7036 -77.8737 -155.5221 81.3748 -35.0329 -30.1804 -153.2834 90.3089 88.1306 -34.9725 -151.3802 124.1909 -57.1854 -3.8898 174.7339 -123.1607 55.463 61.3811 -59.1775 -177.5977 -176.5184 62.923 -55.4972 -59.757 179.6844 61.2642 6.5081 -178.3286 -172.1777 2.9855 -5.5478 -179.4074 173.1453 -0.7144 -4.7029 -124.4285 116.1874 115.9522 -3.7733 -123.1574 -123.69 116.5844 -2.7996 36.2294 -81.2481 158.3865 154.5842 37.1067 -83.2587 -84.7025 157.82 37.4546 -57.6706 -178.7729 63.935 63.2983 -57.804 -175.0961 -178.8432 60.0545 -57.2376 -19.3627 96.54 -141.4408 99.9272 -144.1701 -22.1509 -140.6999 -24.7972 97.222 24.8989 147.8986 -95.4301 -150.2598 -27.2601 89.4112 -177.7206 -2.8525 -2.4909 172.3773 -176.3428 0.5053 -1.8312 175.0169 175.2627 -2.3877 0.2524 -177.398 2.0327 179.6319 -174.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2584999999998 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3.705302 2.901615 4.090566 4.353892 3.788089 3.895442 5.086822 2.494141 5.714321 4.705760 5.102737 6.466932 5.728106 2.849673 4.365144 1.404993 2.428778 0.000000 4.104260 2.415213 4.264259 5.292919 5.069380 5.040338 4.410570 5.258558 2.872915 6.513713 5.211149 4.923100 7.279967 6.426636 2.477301 3.853192 2.416374 1.407980 1.407855 0.000000 2.799001 7.303189 2.927116 4.098766 4.699895 1.490524 5.392017 6.890151 4.892137 5.466978 4.839334 7.688673 5.433533 4.723459 5.936013 7.310847 3.757741 6.000987 3.905750 5.128089 0.000000 2.792626 8.326678 3.680185 3.022534 3.760105 1.491330 4.760383 6.183525 5.002542 3.851851 4.279049 7.332901 3.755718 3.744606 6.347125 7.437731 4.303515 6.929689 5.145411 6.434093 2.477217 0.000000 6.931973 1.474431 7.511106 7.836304 6.373197 7.513374 5.668598 5.641329 4.513339 7.770057 5.971924 4.881709 8.387479 7.375301 3.216924 3.344318 5.036637 2.443683 4.632732 3.391723 7.794896 8.859915 0.000000 3.039457 5.689496 4.429636 2.344605 2.068001 4.224751 1.108955 2.180896 2.137876 2.649875 3.432132 3.048630 4.111849 4.398559 3.289128 3.757334 2.803802 4.485290 4.144490 4.838919 5.501098 4.629849 6.487997 0.000000 5.304819 6.218322 6.752902 4.580093 2.976273 6.122728 2.185319 1.105082 3.485266 3.059381 3.817397 2.188316 4.393737 4.855087 3.962819 3.477681 4.695820 5.380228 5.942778 6.228824 7.470768 6.426243 6.708967 2.352944 0.000000 5.404226 5.374584 6.896322 5.170682 2.649412 5.850441 2.195205 1.108635 3.096729 3.222066 2.769128 2.160489 4.117342 4.043783 3.269883 2.715738 4.416550 4.634831 5.523239 5.605294 7.080223 6.409227 5.526910 3.053721 1.777666 0.000000 4.953325 7.602975 6.567060 4.128328 2.171922 5.077462 2.743963 2.797456 4.222142 1.115940 2.938881 4.316425 2.201143 3.201863 5.183489 5.185183 5.017918 6.519745 6.397293 7.046540 6.547050 4.952066 7.945190 2.882995 2.403730 2.807407 0.000000 3.721959 7.845546 5.247225 2.687028 2.122813 3.866773 2.873913 3.714126 4.118487 1.105614 3.308352 5.112935 2.247792 3.289938 5.403709 5.849411 4.421658 6.572403 5.796859 6.751197 5.350725 3.469369 8.392977 2.564262 3.471675 4.044306 1.792291 0.000000 3.932053 5.206821 5.300090 4.571394 2.132732 3.454018 2.875429 3.665801 2.779088 3.351002 1.104446 4.572083 3.410664 2.216517 3.394253 4.125033 3.146107 4.122422 3.974539 4.387965 4.355974 4.395903 5.206557 3.804164 4.484860 3.302022 3.963134 4.118822 0.000000 5.109272 5.938773 6.648780 5.232299 2.183494 4.796702 2.888532 2.945092 3.502830 2.847627 1.120389 4.088974 2.905843 2.199504 3.961353 4.042524 4.377069 5.042656 5.411461 5.683873 5.932332 5.361085 5.818800 3.869280 3.560441 2.168897 2.977244 3.895412 1.800284 0.000000 5.365904 4.489777 6.391700 5.035968 4.275940 6.719810 2.830489 2.187804 3.009946 5.017228 5.068606 1.107923 6.398471 6.447175 2.796281 2.180701 4.187855 3.923801 5.009346 4.903318 7.775558 7.417422 5.335752 2.913922 2.555374 3.088713 4.737282 5.247581 5.216656 4.943840 0.000000 6.608433 4.938219 7.815353 6.298335 4.699984 7.619118 3.538902 2.186330 3.954253 5.305196 5.109996 1.106475 6.481312 6.489628 3.482924 2.184619 5.332063 4.660043 6.170964 5.886547 8.738980 8.291155 5.332918 3.979541 2.507008 2.509396 4.764928 5.820776 5.371966 4.598512 1.782864 0.000000 5.882857 8.819184 7.472705 5.398180 3.194890 5.168514 4.430995 4.677998 5.604209 2.203858 3.045545 6.194346 1.104664 2.212690 6.556921 6.708948 6.146419 7.729796 7.404523 8.113189 6.502716 4.816931 8.879676 4.800695 4.555112 4.246444 2.318189 2.958268 4.081842 3.121479 6.797273 6.617737 0.000000 4.896502 9.008029 6.350396 4.441470 3.151071 3.939863 4.529953 5.301010 5.524287 2.223214 3.337890 6.797841 1.103571 2.215106 6.723480 7.234031 5.661325 7.755196 6.873407 7.834670 5.240127 3.242394 9.244284 4.660949 5.244401 5.149984 2.972219 2.419664 4.160433 3.949001 7.201481 7.441509 1.778412 0.000000 4.141492 7.489941 5.496286 4.521780 2.746878 2.736737 4.153812 5.148061 4.525999 3.040062 2.159504 6.413523 2.204473 1.102427 5.548268 6.324024 4.458749 6.281420 5.383529 6.225617 3.752937 2.941226 7.563415 4.671607 5.579905 4.854762 3.969384 3.571972 2.404340 3.069683 6.931278 7.194702 3.057446 2.388640 0.000000 5.657226 7.865737 7.115404 5.860341 3.323209 4.489501 4.660630 5.145018 5.239307 3.383613 2.215515 6.442370 2.232996 1.104298 5.988617 6.385330 5.586205 6.851076 6.541336 7.110328 5.477475 4.656896 7.669820 5.382498 5.529986 4.505008 3.896903 4.266183 2.747955 2.446967 7.184104 6.996766 2.414649 2.838319 1.795508 0.000000 6.254821 2.471895 7.116171 6.543711 5.226805 7.324384 4.028949 3.486351 3.400437 6.365700 5.389968 2.203408 7.413043 6.932647 2.145827 1.105236 4.502358 2.636656 4.775776 4.002206 8.081294 8.379828 3.022726 4.633422 4.352949 3.742002 6.234719 6.870668 5.116058 5.109011 2.530159 2.549563 7.808465 8.327384 7.367472 7.445556 0.000000 6.051070 3.259924 7.199813 6.341910 4.259761 6.688146 3.436806 2.755570 3.134315 5.359822 4.058694 2.165605 6.160161 5.570440 2.177377 1.110685 4.399005 3.070809 4.934077 4.383197 7.554835 7.677909 3.205303 4.353446 3.746301 2.496731 5.206554 6.092246 3.871786 3.560711 3.086065 2.484263 6.439574 7.158503 6.140456 5.925061 1.777724 0.000000 2.784513 4.598128 2.333287 4.266356 5.047832 3.713905 4.744746 6.048424 3.468573 6.312107 5.432545 6.133070 6.979182 6.253918 3.940818 5.452835 2.168172 3.432585 1.094217 2.190181 3.475834 5.041837 5.519030 4.849371 6.838265 6.508888 7.097830 6.265389 4.697609 6.250391 5.963946 7.214129 7.984440 7.234442 5.737269 7.086592 5.832903 6.024961 0.000000 4.946300 2.615532 4.817211 6.224905 6.133361 5.803052 5.503972 6.312912 3.966143 7.582006 6.195844 5.871255 8.292066 7.362793 3.457166 4.706653 3.421953 2.164921 2.187225 1.093699 5.647349 7.233181 3.508071 5.910142 7.291865 6.631725 8.133951 7.807225 5.301181 6.657806 5.820333 6.779918 9.134893 8.817334 7.094280 7.994930 4.670033 5.191812 2.553011 0.000000 2.965408 6.474333 2.952716 4.494786 4.850002 2.134665 5.350463 6.796482 4.561806 5.860392 4.862369 7.414117 5.925861 5.022451 5.399938 6.837047 3.368837 5.248046 3.183420 4.275230 1.102377 3.428747 6.938580 5.582706 7.508974 6.967929 6.879896 5.867401 4.162671 5.885507 7.518438 8.471198 6.969656 5.913479 4.142343 5.721833 7.516457 7.076268 2.722096 4.686580 0.000000 3.788379 8.016310 4.021477 4.950050 5.168720 2.089296 6.068713 7.502227 5.672294 5.814929 5.066224 8.399213 5.477175 4.665336 6.679154 7.994174 4.665196 6.761397 4.829061 5.946927 1.106513 2.712688 8.344597 6.270798 8.075050 7.555433 6.910046 5.787492 4.605928 6.133853 8.590582 9.409531 6.484669 5.193564 3.595636 5.250152 8.808615 8.108918 4.450234 6.429512 1.788838 0.000000 3.007368 7.912802 2.605651 4.203926 5.449163 2.192663 6.023642 7.568556 5.520576 6.116976 5.786702 8.318477 6.190354 5.664709 6.598354 8.010913 4.269089 6.605975 4.314521 5.611104 1.109191 2.771281 8.541020 5.951939 8.080529 7.877833 7.197459 5.818632 5.361199 6.892030 8.274069 9.394211 7.279363 5.881347 4.702290 6.470322 8.729376 8.366002 3.663118 6.049370 1.800673 1.805704 0.000000 2.800529 8.294307 3.970011 2.449856 3.193859 2.122269 4.173380 5.509353 4.717641 2.997993 3.982528 6.740234 3.132851 3.519153 6.118511 7.054261 4.266255 6.896711 5.335984 6.583549 3.404619 1.101056 8.870990 3.919467 5.603618 5.796037 4.050619 2.446151 4.339268 4.984111 6.801373 7.645923 4.168896 2.640860 3.007919 4.518331 8.029009 7.325081 5.398348 7.483655 4.230264 3.747442 3.701363 0.000000 3.133490 8.994092 3.563357 3.310371 4.733896 2.192499 5.582780 7.046615 5.745509 4.776064 5.359044 8.127024 4.765571 4.850649 7.098651 8.255689 4.884419 7.586724 5.584773 6.948141 2.678781 1.111084 9.629285 5.294175 7.241089 7.372519 5.842660 4.214644 5.429257 6.444183 8.092802 9.112420 5.798983 4.142096 4.028085 5.744654 9.145327 8.586431 5.287964 7.669590 3.719456 2.958050 2.509955 1.800881 0.000000 3.772090 8.891060 4.670071 4.038170 4.145371 2.099488 5.358366 6.677602 5.660881 4.108971 4.343011 7.916089 3.570324 3.452529 6.942905 7.973933 5.064152 7.532462 5.872798 7.083416 2.841187 1.106245 9.266734 5.380072 6.925870 6.733646 5.195603 3.912167 4.496162 5.380793 8.126939 8.822530 4.542359 2.919445 2.546626 4.177885 8.959633 8.072733 5.799102 7.862290 3.802844 2.628513 3.293141 1.794667 1.805588 0.000000 7.942109 2.062816 8.441609 8.822089 7.412741 8.591251 6.631861 6.475315 5.502288 8.785797 7.026321 5.545682 9.433617 8.439665 4.144780 4.057091 6.036720 3.335845 5.556714 4.232712 8.834460 9.944247 1.100492 7.414665 7.504579 6.369969 8.898399 9.407473 6.288534 6.804756 5.947911 5.851244 9.886659 10.311701 8.653448 8.700280 3.481588 3.927323 6.395136 4.162106 7.946716 9.391974 9.548903 9.946772 10.695818 10.364159 0.000000 6.944670 2.146341 7.748703 7.699381 5.870958 7.430811 5.219279 4.980075 4.303984 7.187484 5.372756 4.297434 7.764834 6.794645 3.030686 2.803447 5.081002 2.764283 4.974559 3.922606 7.887257 8.688526 1.106980 6.132768 6.033364 4.712285 7.259820 7.906410 4.729917 5.048365 4.944103 4.635524 8.150108 8.691912 7.124826 7.015572 2.663592 2.354937 5.954329 4.285173 7.131387 8.382429 8.711364 8.609246 9.542981 9.033092 1.804914 0.000000 6.854230 2.132119 7.354659 7.935619 6.480558 7.206919 5.987254 6.171932 4.754601 7.916447 5.932089 5.630524 8.371998 7.210963 3.658961 4.100923 5.041176 2.740354 4.482629 3.296256 7.317676 8.609742 1.107244 6.837714 7.270213 5.991357 8.218766 8.547761 5.030187 5.889790 6.107726 6.177435 8.915018 9.167512 7.277779 7.450441 3.975591 3.888677 5.249104 3.262464 6.398347 7.779029 8.091429 8.751483 9.365844 8.942518 1.807356 1.806792 0.000000 0.3271088 0.2043373 0.1571907 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16950 LenP2D= 52496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.37D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 282 282 283 283 283 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1394.22055129999 -1394.05040976991 0.170141530071 -1394.58387481741 -0.533465047496 -1394.85920398581 -0.275329168403 -1394.90365771065 -0.044453724840 -1394.92970440710 -0.026046696448 -1394.93219549946 -0.002491092359 -1394.93256369694 -0.000368197483 -1394.93259380013 -0.000030103187 -1394.93259665703 -0.000002856896 -1394.93277001162 -0.000173354590 -1394.93277024289 -0.000000231272 -1394.93277061225 -0.000000369358 -1394.93277110289 -0.000000490641 -1394.93277114060 -0.000000037709 -1394.93277114535 -0.000000004756 -1394.93277114559 -0.000000000234 -1394.93277114561 -0.000000000020 -1394.93277114561 -0.000000000006 -1394.93277115 19 1.391696778802e+03 -8.138952160279e+03 2.917997014156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41396027e-01 1.01911174e+00 -2.37039360e+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 16 8 8 8 7 7 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 0.029645650 0.036922437 -0.100682766 0.029664439 0.007922928 0.019962642 0.007594653 -0.169440163 0.064850756 -0.077023735 0.093881393 0.110916297 0.009018581 0.016102975 -0.023191404 -0.027015294 0.002206965 -0.058416145 0.011442026 0.021009979 -0.003687915 0.029358792 0.015586492 0.021741440 -0.007002207 0.003257889 0.004682262 -0.022190365 -0.005965483 0.004627019 -0.010153167 -0.008381238 -0.016297717 0.003774578 -0.001477600 -0.000894740 -0.020305257 -0.000997537 0.002571749 -0.005622373 0.006497427 -0.021043469 0.000443711 0.009380655 -0.001260892 0.002519377 0.003467374 0.007307132 0.037898996 0.006829769 -0.017708970 -0.019620874 -0.009285098 0.001089135 -0.000060591 -0.009561085 -0.000926222 0.003171818 -0.009624396 -0.000799408 0.002377513 0.003018176 0.012353429 0.007110016 -0.006147820 0.016486986 0.006501993 0.001753588 -0.014791476 -0.006290516 -0.001509301 0.004769387 -0.008783672 -0.000106342 0.000663568 -0.006068054 -0.004188191 -0.008887410 0.011196187 0.009350576 0.001536887 0.002049914 -0.002731178 0.007806798 0.002861011 -0.008664985 0.004530736 0.011734187 0.013733874 -0.000988263 0.001428805 -0.001562536 0.007038084 0.002930931 0.006443542 -0.000606114 -0.003402268 0.005337253 0.000324820 -0.005229532 -0.002077404 0.002608137 -0.001452438 -0.008301831 0.000136080 0.000362846 0.002508509 -0.006787902 0.007650484 -0.004264823 -0.002551352 0.002901347 0.004117616 -0.007326832 -0.005934977 -0.004292607 0.003525398 0.005498067 -0.002361891 -0.000834578 0.008777615 0.000658126 -0.000060892 -0.005744923 0.003583565 -0.001796332 0.002094141 -0.012576698 -0.000138159 0.000079402 0.006002461 0.004199878 -0.009064173 -0.008678015 0.003608372 0.003145139 0.002153847 -0.006681250 0.005097266 0.001102715 0.002130257 -0.005355839 0.005945387 -0.005774762 -0.002009231 -0.006579299 -0.007332281 0.169440163 0.024570006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1395.05502117022 -1395.05503587243 -0.000014702215 -1395.05503415721 0.000001715225 -1395.05503598879 -0.000001831584 -1395.05503607581 -0.000000087019 -1395.05503607584 -0.000000000026 -1395.05503608152 -0.000000005681 -1395.05503608169 -0.000000000169 -1395.05503608175 -0.000000000062 -1395.05503608 9 1.389027072939e+03 -7.939424478505e+03 2.820223254907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.276082 -18.786767 -18.754614 -18.747219 -14.032750 -13.980537 -9.970777 -9.954132 -9.953216 -9.938208 -9.932825 -9.930499 -9.924789 -9.922130 -9.919459 -9.918911 -9.910177 -9.908388 -9.907483 -9.900517 -9.893943 -9.890618 -9.886208 -7.867026 -5.887074 -5.885151 -5.884040 -0.962602 -0.954253 -0.861475 -0.844219 -0.829197 -0.802141 -0.749291 -0.720000 -0.693844 -0.686702 -0.650128 -0.649236 -0.647994 -0.646469 -0.611175 -0.582858 -0.568846 -0.554748 -0.531013 -0.514949 -0.513252 -0.495080 -0.473777 -0.460336 -0.453635 -0.440593 -0.436984 -0.427555 -0.417739 -0.411043 -0.408149 -0.402172 -0.400593 -0.395046 -0.389984 -0.376784 -0.375749 -0.369379 -0.361369 -0.360433 -0.357968 -0.356081 -0.349263 -0.337496 -0.335697 -0.329357 -0.321845 -0.317973 -0.303796 -0.296396 -0.295384 -0.293874 -0.291387 -0.283814 -0.270385 -0.247914 -0.236946 -0.236390 -0.230177 -0.228549 -0.223043 -0.220326 -0.198185 -0.153055 -0.091205 -0.068149 -0.052037 -0.009734 0.005284 0.014510 0.036836 0.065601 0.071184 0.079030 0.083385 0.086087 0.091681 0.102118 0.102707 0.107624 0.112770 0.114167 0.123830 0.125919 0.128923 0.134606 0.136130 0.141400 0.148942 0.152286 0.153192 0.157704 0.160685 0.165009 0.171692 0.175300 0.176244 0.184372 0.185957 0.187161 0.190651 0.195540 0.200155 0.201231 0.209882 0.212117 0.218767 0.227684 0.229201 0.234379 0.243614 0.245807 0.250149 0.260283 0.261474 0.264925 0.273566 0.278544 0.285070 0.290406 0.293323 0.303370 0.305939 0.311106 0.313497 0.322820 0.332106 0.338583 0.339087 0.345868 0.351165 0.353362 0.361558 0.371996 0.372918 0.375194 0.383045 0.388991 0.399603 0.405022 0.416595 0.419688 0.423808 0.425244 0.430468 0.431809 0.445301 0.447672 0.455365 0.462374 0.479835 0.491218 0.493970 0.502113 0.507096 0.524329 0.531195 0.540994 0.556806 0.569972 0.574645 0.586072 0.592302 0.605124 0.613584 0.619568 0.625982 0.628846 0.654143 0.671594 0.690898 0.703340 0.724393 0.741338 0.751065 0.777204 0.790520 0.803542 0.825336 0.829794 0.836529 0.848770 0.855443 0.869538 0.875117 0.894519 0.911580 0.916617 0.925926 0.932595 0.945672 0.961968 0.967479 0.974506 0.982950 0.989440 1.004391 1.012408 1.023698 1.033317 1.038243 1.049355 1.061704 1.067396 1.087698 1.092749 1.100212 1.109183 1.119829 1.132522 1.140960 1.141660 1.152572 1.165869 1.175073 1.187120 1.197462 1.201483 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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 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74109 1.22728 0.97907 1.00393 1.14382 0.63095 1.79716 1.79584 1.79632 0.21001 0.20858 0.20986 0.69097 0.69160 0.68223 0.53198 0.29619 0.46318 1.13232 0.85943 0.94012 0.91249 1.04648 1.31796 1.06528 0.28586 0.43632 0.29430 1.13284 0.85893 0.97689 1.01465 1.21889 0.86523 1.18116 0.49667 0.31028 0.47980 1.13284 0.85892 0.97720 1.02334 1.14718 1.09550 1.02200 0.46310 0.42060 0.40026 1.15938 0.83087 0.82744 0.75326 0.91915 1.20630 0.89302 0.09860 0.40274 0.03676 1.16001 0.83019 0.87756 0.86465 0.90825 1.04432 0.86980 0.16367 0.23194 0.29195 1.17432 0.81397 0.72376 0.64341 0.83305 0.86806 0.90392 0.01023 0.08886 0.12078 1.17426 0.81418 0.71961 0.64027 0.87028 0.87914 0.91698 0.09863 0.14650 0.22127 1.17439 0.81364 0.75109 0.47137 0.90705 0.90138 0.76962 -0.21269 -0.17322 0.19142 1.17434 0.81420 0.73107 0.63877 0.81226 0.90245 0.91196 0.07119 0.18609 0.12621 1.17434 0.81419 0.73220 0.62343 0.90690 0.93232 0.78748 0.12366 0.19202 0.05692 1.17428 0.81422 0.72073 0.64841 0.85912 0.91176 0.88957 0.06099 0.20086 0.14450 1.17431 0.81424 0.72444 0.62847 0.89806 0.91542 0.83783 0.17396 0.21348 0.08719 1.17430 0.81420 0.72578 0.63877 0.83730 0.92832 0.88959 0.07231 0.20791 0.16645 1.17437 0.81373 0.74992 0.46771 0.89914 0.90599 0.78294 -0.11115 -0.01759 0.20307 1.17423 0.81418 0.72064 0.66434 0.92453 0.86286 0.89621 0.21608 0.11725 0.15135 1.17444 0.81365 0.73986 0.70689 0.77346 0.93889 0.84753 0.04488 0.01240 0.22125 1.17445 0.81382 0.76753 0.36818 0.76040 0.95089 0.81884 -0.00290 -0.00523 0.19200 1.17436 0.81399 0.75402 0.54324 0.89914 0.96018 0.76300 -0.03490 0.16039 0.19509 1.17436 0.81400 0.74968 0.57999 0.91553 0.92384 0.78634 0.11875 0.11179 0.23428 1.17428 0.81434 0.73586 0.69084 0.95464 0.81242 0.91274 0.22665 0.09707 0.18505 1.17427 0.81432 0.73428 0.70008 0.77640 0.96225 0.94411 0.07548 0.22008 0.21105 1.17438 0.81431 0.74741 0.68806 0.96260 0.92581 0.73640 0.21071 0.17185 0.08475 0.50892 0.20803 0.51606 0.25850 0.51426 0.28044 0.51753 0.28475 0.51462 0.25125 0.51631 0.25182 0.51445 0.31547 0.51242 0.27125 0.51408 0.27717 0.51623 0.26814 0.51674 0.26258 0.51396 0.23975 0.51486 0.28117 0.51039 0.22647 0.51184 0.27720 0.50490 0.19341 0.51056 0.22675 0.51292 0.24069 0.50641 0.26354 0.50464 0.24745 0.50708 0.21058 0.50880 0.26646 0.50737 0.26301 0.51328 0.24787 0.51445 0.26365 0.51243 0.26538 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 S O O O N N 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 0.899936 -0.290559 -0.535333 -0.540947 -0.127509 -0.242346 -0.180365 -0.481113 0.405953 -0.368547 -0.343459 -0.424431 -0.467426 -0.454933 0.131873 -0.541669 -0.273251 0.162012 -0.228515 -0.408557 -0.603894 -0.612334 -0.516294 0.283053 0.225446 0.205300 0.197714 0.234121 0.231871 0.170074 0.216323 0.208750 0.215637 0.220682 0.246290 0.203968 0.263141 0.210960 0.301689 0.262689 0.246390 0.230055 0.247916 0.282343 0.224742 0.229616 0.238852 0.221900 0.222188 0.00000 4.29730166e-01 1.28070728e+00 -2.16129185e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0923 3.2552 -5.4935 6.4782 -135.2619 -143.5003 -150.2773 3.5468 -0.0073 11.6033 7.7513 -0.4872 -7.2641 3.5468 -0.0073 11.6033 15.2412 51.8862 0.0827 20.5519 8.3771 -52.1844 42.5896 27.4399 -27.3193 -15.8952 -5262.6285 -3374.5078 -1264.6662 -104.8301 -148.4888 -277.9876 175.2293 26.8744 85.3354 -1372.1560 -1057.3653 -788.0430 38.7908 46.8011 -89.7206 0 -1395.0550361 9.45E-9 1.057E-5 5.7628745,-0.3621859,-5.4006886,2.6369937,-0.0054072,8.6267876 C01 [X(C17H26N2O3S1)] 0.4297302 1.2807073 -2.1612919 @ -0.000003173 -0.000038596 0.000033516 -0.000009290 -0.000010728 -0.000031045 -0.000005146 0.000036019 -0.000019102 0.000024057 -0.000016416 -0.000020308 0.000013515 0.000004518 0.000006404 0.000023899 0.000024886 -0.000010281 -0.000007411 0.000003079 -0.000015080 0.000000357 0.000003960 0.000000132 0.000019811 0.000000354 -0.000003912 -0.000002643 -0.000007705 -0.000000002 0.000000174 -0.000002031 -0.000001927 0.000008919 -0.000000748 -0.000000425 0.000003315 0.000000717 0.000013265 -0.000005884 0.000001062 0.000011210 -0.000006080 -0.000010003 -0.000005461 -0.000000958 0.000003411 -0.000001778 -0.000016266 0.000002139 0.000010128 0.000013888 0.000003703 -0.000004089 0.000004054 0.000006241 -0.000003855 0.000001994 0.000002384 -0.000003348 -0.000010883 -0.000038533 0.000000525 -0.000042210 -0.000003359 0.000022925 -0.000001960 -0.000000703 0.000013685 0.000000665 -0.000000762 -0.000000363 0.000000229 -0.000001375 -0.000000456 -0.000000234 -0.000003323 0.000000721 0.000002610 0.000004205 0.000006434 0.000001421 0.000001459 0.000006814 0.000001241 0.000003759 0.000005336 -0.000004021 0.000004552 0.000003940 0.000003509 -0.000004260 -0.000004598 0.000003763 -0.000003530 -0.000001493 -0.000003655 0.000002741 0.000008891 0.000000580 0.000004766 0.000011786 -0.000009446 -0.000000515 0.000004325 -0.000003146 0.000002820 0.000008501 0.000002344 -0.000002812 -0.000007467 -0.000001530 0.000001871 -0.000002814 0.000002669 -0.000001326 -0.000006629 -0.000003314 -0.000001441 -0.000010738 -0.000000019 0.000001283 0.000001440 -0.000001737 0.000011815 0.000003627 0.000005416 0.000007906 0.000002444 0.000002174 -0.000001035 0.000005906 0.000006651 0.000003340 0.000002910 0.000004170 0.000002385 0.000005759 -0.000003275 0.000002781 -0.000012278 -0.000005055 0.000000323 -0.000011888 -0.000004084 0.000000725 -0.000011292 312.2584999999998 AuxInfo=1/0/N:21,22,23,13,14,12,16,8,20,19,10,11,15,7,18,17,9,6,5,3,4,2,1/E:(1,2)(4,5)(11,12)(20,21)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:49SOO1O1NNCCC3CCCCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s7;s5;s5;s8;s10;s11s13;s9;s12s15;s1s9;s2s15;s17;s18s19;s6;s6;s2;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000044723 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2584999999998 0 1 AuxInfo=1/0/N:21,22,23,13,14,12,16,8,20,19,10,11,15,7,18,17,9,6,5,3,4,2,1/E:(1,2)(4,5)(11,12)(20,21)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:49SOO1O1NNCCC3CCCCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s7;s5;s5;s8;s10;s11s13;s9;s12s15;s1s9;s2s15;s17;s18s19;s6;s6;s2;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28657.inp" -scrdir="/scratch/" chk=000044723-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044723 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000428 0.000084 0.120574 0.024701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.815716e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2335.1191571150 290 668 290 91 91 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2584999999998 AuxInfo=1/0/N:21,22,23,13,14,12,16,8,20,19,10,11,15,7,18,17,9,6,5,3,4,2,1/E:(1,2)(4,5)(11,12)(20,21)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:49SOO1O1NNCCC3CCCCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s7;s5;s5;s8;s10;s11s13;s9;s12s15;s1s9;s2s15;s17;s18s19;s6;s6;s2;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.078307 0.000000 1.642022 6.519176 0.000000 1.631892 6.933775 2.790474 0.000000 3.220999 5.981900 4.849320 3.064713 0.000000 1.976681 6.996581 2.908008 2.951346 3.330212 0.000000 3.299507 5.059395 4.773330 3.063835 1.482876 4.147855 0.000000 4.850963 5.196272 6.277270 4.466493 2.552954 5.641223 1.561845 0.000000 2.949095 3.763413 4.117571 3.406883 2.455047 3.981120 1.538005 2.595830 0.000000 4.057517 7.389979 5.679583 3.372787 1.485919 3.992142 2.518074 3.156681 3.818300 0.000000 4.126294 5.920704 5.662775 4.367674 1.478764 3.678602 2.555276 3.197794 3.056825 2.397516 0.000000 5.530095 4.318550 6.716733 5.313067 3.867487 6.601391 2.581031 1.539107 2.870264 4.656256 4.395777 0.000000 4.825329 8.219262 6.395185 4.432630 2.411806 4.074436 3.790031 4.384878 4.850608 1.561515 2.447676 5.889165 0.000000 4.612842 7.371012 6.113986 4.756352 2.348647 3.573413 3.771309 4.481364 4.398792 2.480549 1.544065 5.822812 1.562066 0.000000 4.236358 2.466058 5.161398 4.786521 3.608127 5.212709 2.593434 2.931007 1.427672 4.967878 3.838257 2.522697 5.934324 5.326265 0.000000 5.503273 2.893719 6.548744 5.737822 4.155546 6.444729 3.025937 2.505247 2.566510 5.291591 4.313871 1.540750 6.310097 5.852356 1.522399 0.000000 1.915279 4.179749 2.814303 2.959715 3.027942 3.109274 2.577769 3.922928 1.416896 4.346888 3.630588 4.233391 5.219489 4.675061 2.420802 3.831528 0.000000 4.668002 1.417714 5.201041 5.558366 4.753412 5.618716 3.889807 4.355182 2.462987 6.187852 4.829938 3.794865 7.036938 6.238070 1.424634 2.546481 2.763924 0.000000 2.762811 3.705302 2.901614 4.090566 4.353892 3.788089 3.895441 5.086823 2.494141 5.714321 4.705760 5.102737 6.466931 5.728106 2.849674 4.365145 1.404992 2.428778 0.000000 4.104260 2.415213 4.264259 5.292919 5.069380 5.040339 4.410570 5.258558 2.872915 6.513713 5.211150 4.923099 7.279966 6.426637 2.477301 3.853192 2.416374 1.407980 1.407856 0.000000 2.799001 7.303189 2.927116 4.098766 4.699895 1.490523 5.392016 6.890151 4.892136 5.466977 4.839334 7.688672 5.433533 4.723459 5.936013 7.310848 3.757741 6.000987 3.905750 5.128089 0.000000 2.792626 8.326678 3.680185 3.022534 3.760105 1.491330 4.760383 6.183525 5.002542 3.851851 4.279050 7.332901 3.755717 3.744606 6.347125 7.437732 4.303516 6.929689 5.145411 6.434094 2.477217 0.000000 6.931972 1.474431 7.511105 7.836304 6.373196 7.513374 5.668598 5.641329 4.513338 7.770057 5.971923 4.881708 8.387479 7.375301 3.216924 3.344318 5.036637 2.443683 4.632733 3.391723 7.794895 8.859915 0.000000 3.039458 5.689496 4.429636 2.344605 2.068001 4.224752 1.108955 2.180896 2.137877 2.649876 3.432132 3.048629 4.111849 4.398559 3.289128 3.757335 2.803803 4.485291 4.144490 4.838919 5.501098 4.629849 6.487997 0.000000 5.304819 6.218323 6.752902 4.580094 2.976273 6.122729 2.185319 1.105082 3.485267 3.059382 3.817397 2.188316 4.393736 4.855087 3.962819 3.477681 4.695821 5.380228 5.942778 6.228824 7.470768 6.426243 6.708967 2.352944 0.000000 5.404226 5.374583 6.896322 5.170683 2.649412 5.850442 2.195205 1.108635 3.096729 3.222067 2.769128 2.160489 4.117342 4.043783 3.269883 2.715738 4.416551 4.634831 5.523239 5.605294 7.080223 6.409228 5.526909 3.053721 1.777667 0.000000 4.953325 7.602976 6.567060 4.128328 2.171923 5.077463 2.743963 2.797456 4.222143 1.115940 2.938881 4.316425 2.201143 3.201862 5.183489 5.185183 5.017919 6.519745 6.397294 7.046541 6.547050 4.952067 7.945190 2.882995 2.403730 2.807408 0.000000 3.721959 7.845546 5.247225 2.687028 2.122813 3.866773 2.873912 3.714126 4.118487 1.105614 3.308351 5.112935 2.247792 3.289937 5.403708 5.849411 4.421658 6.572402 5.796858 6.751197 5.350724 3.469369 8.392977 2.564262 3.471675 4.044306 1.792291 0.000000 3.932053 5.206821 5.300090 4.571394 2.132732 3.454018 2.875430 3.665801 2.779088 3.351003 1.104447 4.572083 3.410664 2.216517 3.394253 4.125033 3.146108 4.122422 3.974539 4.387965 4.355974 4.395904 5.206557 3.804165 4.484861 3.302022 3.963135 4.118822 0.000000 5.109271 5.938772 6.648779 5.232298 2.183494 4.796702 2.888532 2.945092 3.502830 2.847627 1.120388 4.088974 2.905843 2.199503 3.961352 4.042525 4.377069 5.042655 5.411460 5.683873 5.932331 5.361084 5.818800 3.869279 3.560441 2.168897 2.977244 3.895411 1.800284 0.000000 5.365904 4.489777 6.391699 5.035969 4.275939 6.719811 2.830489 2.187805 3.009946 5.017229 5.068605 1.107923 6.398470 6.447175 2.796280 2.180701 4.187856 3.923801 5.009346 4.903317 7.775557 7.417423 5.335751 2.913922 2.555375 3.088712 4.737283 5.247581 5.216656 4.943840 0.000000 6.608434 4.938220 7.815353 6.298336 4.699983 7.619119 3.538902 2.186331 3.954254 5.305197 5.109996 1.106475 6.481312 6.489628 3.482925 2.184619 5.332064 4.660044 6.170964 5.886547 8.738980 8.291156 5.332918 3.979541 2.507008 2.509397 4.764928 5.820776 5.371967 4.598513 1.782864 0.000000 5.882857 8.819184 7.472704 5.398180 3.194889 5.168514 4.430994 4.677998 5.604209 2.203858 3.045544 6.194346 1.104664 2.212689 6.556920 6.708948 6.146420 7.729795 7.404523 8.113189 6.502715 4.816931 8.879675 4.800695 4.555113 4.246444 2.318190 2.958268 4.081842 3.121479 6.797273 6.617737 0.000000 4.896502 9.008029 6.350395 4.441470 3.151072 3.939862 4.529953 5.301010 5.524287 2.223214 3.337890 6.797841 1.103572 2.215106 6.723479 7.234032 5.661325 7.755196 6.873407 7.834671 5.240126 3.242394 9.244284 4.660949 5.244401 5.149985 2.972220 2.419664 4.160433 3.949001 7.201481 7.441510 1.778412 0.000000 4.141491 7.489940 5.496286 4.521780 2.746878 2.736738 4.153811 5.148060 4.525999 3.040061 2.159504 6.413522 2.204472 1.102427 5.548267 6.324024 4.458749 6.281420 5.383529 6.225618 3.752937 2.941226 7.563415 4.671607 5.579905 4.854762 3.969384 3.571971 2.404340 3.069682 6.931277 7.194702 3.057445 2.388639 0.000000 5.657226 7.865736 7.115403 5.860341 3.323209 4.489501 4.660630 5.145018 5.239307 3.383612 2.215515 6.442370 2.232996 1.104298 5.988616 6.385330 5.586205 6.851075 6.541336 7.110328 5.477474 4.656896 7.669819 5.382498 5.529986 4.505008 3.896904 4.266183 2.747955 2.446966 7.184104 6.996766 2.414649 2.838319 1.795508 0.000000 6.254822 2.471895 7.116171 6.543712 5.226805 7.324385 4.028950 3.486351 3.400437 6.365701 5.389968 2.203408 7.413043 6.932648 2.145828 1.105236 4.502359 2.636657 4.775777 4.002206 8.081295 8.379829 3.022726 4.633422 4.352950 3.742002 6.234719 6.870669 5.116059 5.109011 2.530158 2.549563 7.808465 8.327385 7.367473 7.445556 0.000000 6.051069 3.259924 7.199812 6.341909 4.259760 6.688146 3.436806 2.755570 3.134314 5.359822 4.058693 2.165604 6.160160 5.570439 2.177376 1.110684 4.399005 3.070809 4.934077 4.383196 7.554835 7.677909 3.205302 4.353445 3.746301 2.496731 5.206554 6.092245 3.871786 3.560711 3.086064 2.484263 6.439574 7.158503 6.140456 5.925060 1.777724 0.000000 2.784513 4.598128 2.333287 4.266356 5.047832 3.713906 4.744746 6.048425 3.468572 6.312107 5.432545 6.133070 6.979181 6.253918 3.940818 5.452835 2.168171 3.432584 1.094217 2.190181 3.475834 5.041838 5.519030 4.849372 6.838265 6.508889 7.097831 6.265389 4.697608 6.250390 5.963946 7.214129 7.984440 7.234442 5.737269 7.086592 5.832903 6.024960 0.000000 4.946300 2.615533 4.817211 6.224905 6.133361 5.803052 5.503973 6.312913 3.966143 7.582006 6.195844 5.871255 8.292066 7.362794 3.457167 4.706654 3.421953 2.164922 2.187226 1.093700 5.647349 7.233182 3.508071 5.910143 7.291866 6.631726 8.133952 7.807225 5.301181 6.657806 5.820333 6.779918 9.134893 8.817334 7.094280 7.994930 4.670033 5.191812 2.553010 0.000000 2.965408 6.474333 2.952716 4.494786 4.850002 2.134666 5.350463 6.796482 4.561806 5.860392 4.862369 7.414117 5.925861 5.022452 5.399938 6.837048 3.368837 5.248046 3.183420 4.275230 1.102378 3.428748 6.938580 5.582706 7.508975 6.967929 6.879897 5.867402 4.162671 5.885506 7.518438 8.471199 6.969656 5.913479 4.142344 5.721833 7.516457 7.076268 2.722096 4.686579 0.000000 3.788379 8.016310 4.021477 4.950050 5.168721 2.089296 6.068713 7.502227 5.672294 5.814929 5.066225 8.399213 5.477174 4.665337 6.679155 7.994174 4.665196 6.761397 4.829061 5.946928 1.106513 2.712688 8.344597 6.270798 8.075051 7.555434 6.910046 5.787491 4.605928 6.133853 8.590582 9.409532 6.484669 5.193564 3.595637 5.250152 8.808616 8.108918 4.450234 6.429513 1.788838 0.000000 3.007368 7.912802 2.605650 4.203926 5.449164 2.192662 6.023642 7.568556 5.520576 6.116976 5.786702 8.318476 6.190354 5.664710 6.598354 8.010914 4.269088 6.605975 4.314521 5.611104 1.109192 2.771282 8.541020 5.951940 8.080529 7.877833 7.197460 5.818632 5.361199 6.892030 8.274069 9.394211 7.279364 5.881347 4.702291 6.470322 8.729376 8.366002 3.663118 6.049370 1.800674 1.805704 0.000000 2.800529 8.294307 3.970011 2.449856 3.193860 2.122270 4.173379 5.509352 4.717641 2.997993 3.982527 6.740233 3.132850 3.519153 6.118510 7.054261 4.266255 6.896711 5.335983 6.583549 3.404619 1.101057 8.870990 3.919466 5.603618 5.796037 4.050618 2.446150 4.339268 4.984110 6.801372 7.645923 4.168895 2.640859 3.007919 4.518331 8.029009 7.325080 5.398349 7.483655 4.230265 3.747442 3.701363 0.000000 3.133490 8.994091 3.563356 3.310370 4.733896 2.192499 5.582779 7.046614 5.745508 4.776063 5.359044 8.127023 4.765571 4.850649 7.098650 8.255689 4.884418 7.586724 5.584772 6.948141 2.678781 1.111084 9.629284 5.294174 7.241088 7.372519 5.842659 4.214643 5.429256 6.444182 8.092801 9.112420 5.798983 4.142095 4.028085 5.744654 9.145327 8.586430 5.287964 7.669589 3.719456 2.958050 2.509956 1.800881 0.000000 3.772089 8.891059 4.670070 4.038169 4.145371 2.099488 5.358365 6.677602 5.660881 4.108971 4.343011 7.916088 3.570324 3.452529 6.942904 7.973933 5.064151 7.532462 5.872798 7.083416 2.841186 1.106245 9.266734 5.380071 6.925870 6.733647 5.195603 3.912167 4.496162 5.380793 8.126939 8.822530 4.542359 2.919444 2.546626 4.177884 8.959633 8.072732 5.799102 7.862290 3.802844 2.628513 3.293141 1.794667 1.805588 0.000000 7.942108 2.062816 8.441608 8.822089 7.412741 8.591251 6.631861 6.475315 5.502287 8.785797 7.026321 5.545682 9.433616 8.439664 4.144781 4.057091 6.036720 3.335845 5.556714 4.232712 8.834460 9.944246 1.100492 7.414665 7.504579 6.369968 8.898399 9.407473 6.288533 6.804755 5.947910 5.851245 9.886659 10.311701 8.653447 8.700280 3.481588 3.927323 6.395135 4.162106 7.946715 9.391974 9.548902 9.946772 10.695817 10.364158 0.000000 6.944670 2.146341 7.748702 7.699381 5.870958 7.430812 5.219279 4.980075 4.303984 7.187484 5.372757 4.297434 7.764834 6.794646 3.030686 2.803447 5.081002 2.764283 4.974560 3.922606 7.887257 8.688526 1.106979 6.132768 6.033364 4.712285 7.259820 7.906410 4.729917 5.048365 4.944103 4.635524 8.150108 8.691912 7.124826 7.015571 2.663592 2.354937 5.954328 4.285173 7.131386 8.382429 8.711364 8.609246 9.542980 9.033092 1.804914 0.000000 6.854229 2.132118 7.354659 7.935619 6.480558 7.206919 5.987254 6.171932 4.754600 7.916446 5.932089 5.630523 8.371998 7.210963 3.658961 4.100922 5.041176 2.740354 4.482630 3.296255 7.317675 8.609742 1.107243 6.837714 7.270213 5.991357 8.218766 8.547760 5.030186 5.889789 6.107725 6.177435 8.915017 9.167512 7.277778 7.450440 3.975591 3.888677 5.249103 3.262464 6.398346 7.779029 8.091429 8.751482 9.365844 8.942517 1.807355 1.806792 0.000000 C17H26N2O3S 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 0 312.2584999999998 AuxInfo=1/0/N:21,22,23,13,14,12,16,8,20,19,10,11,15,7,18,17,9,6,5,3,4,2,1/E:(1,2)(4,5)(11,12)(20,21)/CRV:9.3,10.3,13.3,15.3,16.3,17.3,20.1,21.1/rA:49SOO1O1NNCCC3CCCCCC3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s7;s5;s5;s8;s10;s11s13;s9;s12s15;s1s9;s2s15;s17;s18s19;s6;s6;s2;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271088 0.2043373 0.1571907 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16950 LenP2D= 52496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.37D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 282 282 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1394.33830842010 -1394.50828452593 -0.169976105833 -1393.57513789724 0.933146628694 -1394.48441369194 -0.909275794695 -1394.92613219646 -0.441718504523 -1394.85052623448 0.075605961982 -1394.97024950308 -0.119723268601 -1395.04940721069 -0.079157707611 -1395.05390105953 -0.004493848845 -1395.05491207481 -0.001011015274 -1395.05498385979 -0.000071784986 -1395.05499556671 -0.000011706918 -1395.05499335380 0.000002212913 -1395.05499050895 0.000002844851 -1395.05499448162 -0.000003972674 -1395.05499482506 -0.000000343438 -1395.05499523442 -0.000000409364 -1395.05499525141 -0.000000016989 -1395.05499525574 -0.000000004323 -1395.05499525636 -0.000000000625 -1395.05499525632 0.000000000041 -1395.05499525645 -0.000000000134 -1395.05499526 22 1.389027248936e+03 -7.939424877975e+03 2.820223476668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565373. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.55D+02 8.92D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.70D+02 4.20D+00. 147 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.51D-01 1.05D-01. 147 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.98D-04 1.10D-03. 85 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.99D-08 1.10D-05. 7 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.86D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.41D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 683 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.381 -0.797 236.266 -1.639 -11.482 179.298 477.701 8.543 475.512 -13.700 -26.530 376.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7053.100S 2017-05-11T02:26:31.000+02:00 -88.27608 -18.78678 -18.75461 -18.74721 -14.03274 -13.98053 -9.97077 -9.95413 -9.95322 -9.93820 -9.93281 -9.93049 -9.92480 -9.92212 -9.91946 -9.91891 -9.91017 -9.90838 -9.90749 -9.90053 -9.89395 -9.89061 -9.88620 -7.86702 -5.88707 -5.88515 -5.88404 -0.96261 -0.95425 -0.86147 -0.84422 -0.82919 -0.80214 -0.74930 -0.72000 -0.69384 -0.68670 -0.65013 -0.64924 -0.64799 -0.64647 -0.61117 -0.58286 -0.56885 -0.55475 -0.53101 -0.51494 -0.51325 -0.49508 -0.47378 -0.46033 -0.45363 -0.44060 -0.43698 -0.42755 -0.41774 -0.41104 -0.40815 -0.40217 -0.40059 -0.39504 -0.38999 -0.37678 -0.37575 -0.36938 -0.36137 -0.36044 -0.35797 -0.35608 -0.34926 -0.33750 -0.33570 -0.32936 -0.32184 -0.31797 -0.30380 -0.29639 -0.29538 -0.29387 -0.29139 -0.28382 -0.27038 -0.24791 -0.23694 -0.23639 -0.23017 -0.22855 -0.22304 -0.22032 -0.19818 -0.15305 -0.09120 -0.06815 -0.05203 -0.00973 0.00529 0.01450 0.03684 0.06561 0.07120 0.07903 0.08339 0.08609 0.09169 0.10212 0.10272 0.10764 0.11278 0.11418 0.12383 0.12592 0.12893 0.13464 0.13613 0.14142 0.14895 0.15229 0.15321 0.15771 0.16069 0.16502 0.17170 0.17531 0.17625 0.18437 0.18596 0.18716 0.19066 0.19555 0.20015 0.20124 0.20989 0.21211 0.21877 0.22770 0.22921 0.23438 0.24362 0.24583 0.25016 0.26028 0.26148 0.26493 0.27357 0.27855 0.28507 0.29039 0.29332 0.30337 0.30593 0.31111 0.31351 0.32282 0.33211 0.33857 0.33909 0.34587 0.35118 0.35335 0.36155 0.37200 0.37291 0.37518 0.38302 0.38899 0.39952 0.40507 0.41658 0.41968 0.42380 0.42525 0.43046 0.43182 0.44529 0.44769 0.45537 0.46239 0.47986 0.49124 0.49397 0.50213 0.50711 0.52432 0.53120 0.54101 0.55680 0.57000 0.57469 0.58611 0.59230 0.60518 0.61358 0.61957 0.62601 0.62886 0.65418 0.67158 0.69093 0.70336 0.72442 0.74136 0.75108 0.77722 0.79055 0.80354 0.82536 0.82981 0.83655 0.84876 0.85543 0.86952 0.87512 0.89453 0.91156 0.91663 0.92592 0.93260 0.94568 0.96196 0.96747 0.97451 0.98294 0.98944 1.00440 1.01240 1.02368 1.03330 1.03825 1.04937 1.06171 1.06740 1.08770 1.09277 1.10021 1.10918 1.11983 1.13251 1.14096 1.14167 1.15258 1.16586 1.17507 1.18712 1.19746 1.20148 1.22120 1.22528 1.24451 1.24666 1.26134 1.27999 1.30272 1.30960 1.35674 1.37892 1.41718 1.43314 1.48341 1.50677 1.52878 1.58438 1.65811 1.73457 5.11912 5.18171 5.21301 7.44845 22.31245 22.51129 22.51974 22.52377 22.54439 22.57889 22.58503 22.60515 22.61307 22.62948 22.64516 22.67726 22.68815 22.69832 22.71289 22.72455 22.81596 31.46787 31.56522 41.44316 41.48013 41.55073 191.69503 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 S O O O N N 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 0.900067 -0.290563 -0.535291 -0.541029 -0.127725 -0.242257 -0.180153 -0.481330 0.406184 -0.368432 -0.343466 -0.424676 -0.467271 -0.454988 0.131834 -0.541644 -0.273564 0.161905 -0.228311 -0.408473 -0.603728 -0.612341 -0.516206 0.283017 0.225466 0.205305 0.197695 0.234061 0.231903 0.170024 0.216394 0.208780 0.215591 0.220638 0.246290 0.203979 0.263157 0.210953 0.301685 0.262720 0.246355 0.230002 0.247885 0.282324 0.224726 0.229612 0.238835 0.221872 0.222185 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 S O O O N N C C C C C C C C C C C C C C C C C 0.900067 -0.290563 -0.535291 -0.541029 -0.127725 -0.242257 0.102865 -0.050559 0.406184 0.063325 0.058461 0.000498 -0.031041 -0.004719 0.131834 -0.067534 -0.273564 0.161905 0.073374 -0.145753 0.120514 0.124321 0.166687 0.00000 -7.56128443e-01 1.25368512e+00 2.08632282e+00 2.86380700e+02 -7.97188301e-01 2.36266005e+02 -1.63887988e+00 -1.14818542e+01 1.79297834e+02 -14.7708 -7.7921 -6.5348 0.0003 0.0005 0.0016 26.5962 35.7317 47.8447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3288 35.4532 47.7808 51.7302 56.5363 69.7977 82.2049 102.1756 109.1082 114.4787 135.8754 149.1057 154.4497 182.0895 186.3433 190.6284 207.3268 212.0660 233.4633 250.4124 252.0516 257.0182 289.8615 291.3912 296.6236 325.3168 356.2306 368.2567 386.4311 405.0326 422.4130 428.3858 466.1544 482.2426 513.6733 541.3438 548.1110 577.9693 607.1407 635.0622 664.8343 689.4388 771.5887 780.8644 782.1246 801.6957 811.9520 833.1262 838.9998 856.3325 873.2401 886.2006 897.7566 898.8719 908.4404 931.9382 953.9877 963.1588 975.8814 980.0130 989.0322 1035.4332 1054.3483 1065.6971 1070.2052 1091.1301 1096.7877 1108.3922 1111.4877 1115.6576 1128.4996 1131.7379 1132.7046 1150.6660 1154.0614 1169.5274 1175.2046 1186.9514 1188.7429 1197.9716 1207.1942 1212.7481 1225.1581 1240.9142 1261.2866 1281.2485 1289.7059 1307.9953 1324.2000 1326.0007 1330.4045 1341.9306 1347.6692 1365.0174 1370.3072 1396.9844 1406.8094 1411.7582 1417.9531 1436.5028 1444.0106 1454.0709 1458.7551 1460.8018 1461.5606 1463.3270 1470.2311 1471.9486 1475.4651 1479.0502 1480.5805 1484.6854 1501.9586 1564.6460 1586.3921 2836.6698 2885.1915 2940.4359 2954.4624 2955.0585 2962.3190 2971.9224 2979.8426 2985.3629 3008.3147 3016.9449 3022.3178 3038.7679 3039.0480 3040.1709 3043.7313 3048.3109 3049.3918 3051.2647 3063.9809 3092.2309 3093.1132 3110.3140 3118.7866 3152.4064 3172.8243 3.4782 3.8637 3.2304 2.2744 2.5283 3.3919 3.5439 3.2696 3.2762 3.2564 2.1099 1.4900 2.5748 1.1554 2.0106 3.1338 3.4829 2.9019 4.3686 3.1045 2.9805 4.0488 3.4111 4.3935 5.2024 2.8515 3.9227 4.1564 4.3871 3.0746 4.8873 3.5023 3.6420 5.6081 5.0709 3.9939 3.9866 4.4839 2.2507 4.3209 4.5157 3.6826 2.8067 2.5882 5.7140 4.2734 1.9279 4.6620 1.6724 2.3705 2.0256 1.5914 2.3906 2.6292 11.6248 3.1929 1.6673 1.5235 1.9365 2.4273 1.5620 2.6538 2.5864 1.2508 2.0383 2.6799 1.6234 1.5162 1.2754 1.7792 2.2591 3.4869 1.6865 1.6268 1.4900 1.6939 1.5578 1.5212 1.4603 1.3291 1.6681 1.8758 3.6593 1.2631 1.2410 1.2266 1.3110 1.2717 1.4821 1.3867 1.5117 1.4460 1.5133 2.1749 2.1290 1.1274 4.6927 1.1465 1.8941 1.0473 1.4198 1.0512 1.0829 1.0717 1.0540 1.0751 1.0717 1.0944 1.0642 1.0799 1.0786 1.0841 1.0899 6.7276 8.5096 1.0710 1.0711 1.0410 1.0362 1.0647 1.0333 1.0790 1.0674 1.0605 1.0606 1.0868 1.0660 1.0939 1.0866 1.0929 1.0983 1.0973 1.1039 1.1026 1.1041 1.0995 1.1050 1.0965 1.1007 1.0885 1.0967 0.0014 0.0029 0.0043 0.0036 0.0048 0.0097 0.0141 0.0201 0.0230 0.0251 0.0230 0.0195 0.0362 0.0226 0.0411 0.0671 0.0882 0.0769 0.1403 0.1147 0.1116 0.1576 0.1689 0.2198 0.2697 0.1778 0.2933 0.3321 0.3860 0.2972 0.5138 0.3787 0.4663 0.7684 0.7883 0.6896 0.7057 0.8825 0.4888 1.0267 1.1760 1.0313 0.9845 0.9298 2.0594 1.6182 0.7489 1.9065 0.6936 1.0242 0.9100 0.7363 1.1352 1.2516 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