Gaussian 09 GINC-KIMIK2030 CBGUSER 000209776 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 412.3111999999997 0 1 AuxInfo=1/0/N:29,30,22,24,23,25,33,32,28,31,27,16,18,17,19,26,21,7,10,20,11,12,15,14,6,13,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(12,13,14,15)(21,22)(27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,26.3,27.3,28.3,31.1,32.1,33.1/rA:55O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s5;s3s10;s13;s14;s11;s12;s11;s12;s15;s14;s16;s17;s18;s19;s15;s20;s21s27;s22s24;s23s25;s20;s26;s31s32;s6;s7;s7;s10;s10;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18489.inp" -scrdir="/scratch/" chk=000209776.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209776 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 16 16 16 14 14 12 12 12 12 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 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 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 0 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 31 32 32 33 8 9 13 5 8 11 9 12 7 8 9 34 10 35 36 13 37 38 16 18 17 19 14 15 21 20 26 22 39 23 40 24 41 25 42 27 31 28 43 29 44 30 45 29 46 30 47 32 48 28 49 50 51 52 33 53 33 54 55 1.2011 1.2012 1.2073 1.434 1.4509 1.4534 1.4505 1.4533 1.531 1.5254 1.525 1.1234 1.529 1.1131 1.1135 1.5168 1.1116 1.1119 1.4075 1.4038 1.4075 1.4039 1.5017 1.4333 1.375 1.4205 1.4322 1.3954 1.0924 1.3955 1.0922 1.3971 1.0901 1.397 1.0902 1.431 1.4319 1.4238 1.0907 1.3991 1.0901 1.3991 1.0901 1.3981 1.09 1.3981 1.09 1.3721 1.09 1.3724 1.09 1.0893 1.0882 1.0882 1.3717 1.0893 1.4259 1.09 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 9 7 7 7 8 8 9 6 6 6 10 10 35 1 1 4 2 2 5 7 7 7 13 13 37 4 4 16 5 5 17 3 3 10 13 13 15 14 14 20 11 11 22 12 12 23 11 11 24 12 12 25 15 15 27 14 14 28 16 16 29 17 17 30 18 18 29 19 19 30 15 15 32 20 20 28 21 21 27 22 22 24 23 23 25 20 20 33 26 26 33 31 31 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 8 11 11 9 12 12 8 9 34 9 34 34 10 35 36 35 36 36 4 6 6 5 6 6 13 37 38 37 38 38 16 18 18 17 19 19 10 14 14 15 21 21 20 26 26 22 39 39 23 40 40 24 41 41 25 42 42 27 31 31 28 43 43 29 44 44 30 45 45 29 46 46 30 47 47 32 48 48 28 49 49 27 50 50 24 51 51 25 52 52 33 53 53 33 54 54 32 55 55 109.5634 117.1059 120.5756 109.6531 117.1149 120.8308 112.1499 112.9443 108.7304 104.7268 109.4035 108.7664 113.3046 109.2866 109.2073 109.7622 109.5996 105.3748 123.1277 129.0013 107.7361 123.0985 129.078 107.7271 111.4487 111.2609 110.9309 109.212 108.9855 104.7667 116.5279 122.5912 120.8596 116.5883 122.5408 120.8488 123.1684 122.9316 113.8969 119.7362 119.36 120.9033 118.47 122.5638 118.9656 119.0695 120.487 120.4372 119.0701 120.527 120.3947 119.0761 121.0117 119.9118 119.0823 121.0057 119.9119 119.5238 119.2645 121.2115 120.2681 121.0221 118.7094 120.5438 119.4768 119.9794 120.5518 119.4719 119.9763 120.5719 119.4564 119.9714 120.5757 119.454 119.97 120.4828 119.2191 120.2923 120.5413 118.6359 120.8224 120.283 118.6879 121.029 119.8754 120.0387 120.0857 119.8669 120.0448 120.0881 120.4946 118.602 120.9033 120.5297 120.7532 118.7168 120.2573 120.9962 118.746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 5 5 11 11 5 5 8 8 4 4 12 12 4 4 9 9 8 8 8 9 9 9 34 34 34 7 7 9 9 34 34 7 7 8 8 34 34 6 6 6 35 35 35 36 36 36 7 7 37 37 38 38 4 4 18 18 4 4 16 16 5 5 19 19 5 5 17 17 3 3 10 10 13 13 21 21 13 13 15 15 14 14 26 26 14 14 20 20 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 15 15 31 31 15 15 27 27 14 14 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 15 15 48 48 20 20 49 49 20 20 53 53 26 26 54 54 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 21 21 21 21 20 20 20 20 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 32 32 32 32 28 28 28 28 33 33 33 33 33 33 33 33 9 12 9 12 1 6 1 6 16 18 16 18 2 6 2 6 17 19 17 19 10 35 36 10 35 36 10 35 36 1 4 1 4 1 4 2 5 2 5 2 5 13 37 38 13 37 38 13 37 38 3 14 3 14 3 14 22 39 22 39 24 41 24 41 23 40 23 40 25 42 25 42 15 21 15 21 20 26 20 26 28 43 28 43 27 31 27 31 32 48 32 48 29 44 29 44 30 45 30 45 29 46 29 46 30 47 30 47 28 49 28 49 33 53 33 53 27 50 27 50 24 51 24 51 25 52 25 52 22 51 22 51 23 52 23 52 33 54 33 54 21 50 21 50 32 55 32 55 31 55 31 55 -8.2056 -150.7921 -150.2365 67.177 -177.198 6.6813 -36.7003 147.1791 -168.1472 10.1896 54.1783 -127.4848 -176.9836 6.2952 -36.0179 147.2608 -168.4374 9.863 53.3473 -128.3524 59.853 -62.8837 -177.678 -58.2053 179.0579 64.2636 -179.0308 58.2325 -56.5619 58.6385 -125.5425 -178.5285 -2.7095 -62.0893 113.7298 -56.2501 120.2113 -178.5668 -2.1054 64.5549 -118.9837 -179.4477 -57.291 58.9178 -56.9746 65.1821 -178.6091 58.3015 -179.5418 -63.333 -1.85 178.7782 -125.1814 55.4468 120.9065 -58.4653 178.0259 -2.8806 -0.3417 178.7518 -177.5824 2.1866 0.6841 -179.5469 177.9407 -3.0992 -0.3904 178.5697 -177.477 2.4297 0.7527 -179.3406 95.9673 -83.7764 -84.6592 95.5971 179.0181 -1.2598 -1.2422 178.4799 -179.3553 0.8926 0.904 -178.8481 0.7507 -179.4509 -178.9817 0.8167 179.5505 -1.3225 -0.7287 178.3984 -0.1955 179.8297 -179.2894 0.7357 -0.2103 179.7687 -179.1718 0.8073 -0.495 179.7018 179.7334 -0.0699 -0.5204 179.6959 179.5719 -0.2119 0.0642 179.8208 -179.7302 0.0264 -0.3299 179.7951 179.465 -0.41 -0.0576 -179.9589 179.7002 -0.2011 0.3818 -179.7482 -179.6435 0.2266 0.4393 -179.7434 -179.5396 0.2776 -0.0309 -179.9009 179.7713 -0.0987 -0.068 -179.8852 179.7146 -0.1025 0.1404 179.9558 -178.9773 0.8381 -0.4264 179.4725 179.8224 -0.2787 -0.265 179.9754 179.6071 -0.1526 0.3646 -179.8704 -179.4545 0.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 330 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 55 55 55 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= 29403 NPrTT= 152284 LenC2= 23968 LenP2D= 71929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 4.18D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00282 0.00423 0.00498 0.00695 0.00918 0.01163 0.01168 0.01320 0.01603 0.01654 0.01712 0.01723 0.01751 0.01841 0.01849 0.01949 0.01973 0.01985 0.01994 0.02025 0.02050 0.02064 0.02075 0.02087 0.02095 0.02099 0.02103 0.02106 0.02107 0.02111 0.02117 0.02121 0.02122 0.02127 0.02128 0.02131 0.02148 0.02162 0.02196 0.02235 0.02285 0.02626 0.02976 0.03041 0.03818 0.03979 0.04309 0.04747 0.04867 0.04961 0.05544 0.06927 0.08494 0.08899 0.12090 0.13045 0.14826 0.15763 0.15895 0.15969 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16018 0.16021 0.16061 0.16095 0.16232 0.20932 0.21711 0.21947 0.21978 0.22003 0.22007 0.22027 0.22082 0.22232 0.22633 0.22895 0.23305 0.23464 0.23486 0.24071 0.24301 0.24391 0.24536 0.24832 0.24939 0.24980 0.25470 0.25938 0.27671 0.29260 0.29478 0.29745 0.30210 0.31233 0.31536 0.32131 0.32184 0.32256 0.32468 0.32922 0.33923 0.34120 0.34559 0.34735 0.34795 0.34797 0.34800 0.34811 0.34813 0.34818 0.34838 0.34890 0.34895 0.34908 0.34977 0.35020 0.35142 0.35385 0.35598 0.36547 0.37276 0.37732 0.37967 0.38937 0.39806 0.40425 0.41068 0.41164 0.41376 0.41740 0.42000 0.42305 0.42828 0.44960 0.45294 0.45467 0.45685 0.45935 0.45991 0.46020 0.46268 0.47862 0.48187 0.48699 0.49699 0.51536 0.79854 1.00965 1.03991 RFO step: Lambda=-4.29960265D-08. 1 2 0.00150996 0.00000066 0.00000019 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 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 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 2.37846 2.37204 2.39647 2.73952 2.67038 2.72188 2.68200 2.71925 2.92431 2.89152 2.89148 2.09616 2.92778 2.09048 2.08473 2.90235 2.08276 2.09596 2.67655 2.67741 2.67867 2.67886 2.84530 2.74105 2.66039 2.74826 2.71494 2.66653 2.06447 2.66695 2.06352 2.66572 2.06683 2.66548 2.06652 2.70851 2.71086 2.68891 2.06910 2.67220 2.06976 2.67173 2.06971 2.67229 2.06976 2.67234 2.06991 2.64065 2.06481 2.63832 2.07257 2.06905 2.06951 2.06949 2.63641 2.07245 2.70083 2.06916 2.06983 1.92069 2.10487 2.17011 1.92335 2.10636 2.18047 1.96309 2.02224 1.88031 1.82872 1.90408 1.86066 1.97921 1.87263 1.90774 1.92589 1.89775 1.87800 2.18164 2.22126 1.87768 2.18024 2.22982 1.87102 1.93724 1.95559 1.89429 1.94893 1.84754 1.87507 2.06602 2.11099 2.10585 2.06963 2.10916 2.10408 2.07094 2.09817 2.10975 2.18474 2.00884 2.08935 2.06215 2.16643 2.05345 2.08213 2.09236 2.10855 2.08169 2.09235 2.10891 2.08270 2.09964 2.10084 2.08395 2.10016 2.09907 2.09250 2.08904 2.10142 2.12225 2.06064 2.10011 2.10441 2.08222 2.09653 2.10613 2.08037 2.09667 2.10399 2.08260 2.09658 2.10434 2.08233 2.09650 2.11683 2.10919 2.05692 2.10817 2.07179 2.10313 2.09004 2.08896 2.10411 2.08716 2.09859 2.09743 2.08606 2.09903 2.09809 2.11115 2.06911 2.10285 2.10688 2.08028 2.09601 2.08774 2.10292 2.09242 0.01241 -2.74688 -2.70997 0.81393 -3.03143 0.03735 -0.32804 2.74074 -2.71265 0.45607 0.91042 -2.20404 -3.13277 -0.05648 -0.39326 2.68303 -2.73938 0.42896 0.84345 -2.27139 1.11994 -1.01123 -3.04281 -0.98299 -3.11417 1.13744 -3.06421 1.08780 -0.94377 0.78682 -2.27981 2.99791 -0.06872 -1.29843 1.91812 -0.95959 2.24974 -3.13362 0.07570 1.13233 -1.94153 -3.09977 -0.90770 1.15999 -0.99851 1.19355 -3.02194 1.05740 -3.03372 -0.96604 -0.93584 2.30536 -3.13162 0.10958 1.11629 -1.92570 -3.10802 0.01562 0.00653 3.13016 3.12111 -0.02052 0.00727 -3.13436 -3.10706 0.01101 0.00787 3.12594 3.11997 -0.01941 0.00565 -3.13373 2.54140 -0.62480 -0.70135 2.41565 3.05309 -0.14139 -0.06285 3.02585 -3.06052 0.05999 0.05793 -3.10475 0.02367 -3.14011 -3.06850 0.05091 -3.13885 -0.02207 -0.04990 3.06687 -0.01509 3.13396 -3.13856 0.01049 -0.01578 3.13192 -3.13362 0.01408 -0.01271 3.13604 3.12892 -0.00552 -0.01149 3.13674 3.12789 -0.00707 0.02244 -3.13384 -3.09681 0.03010 -0.01827 3.13568 3.10102 -0.02821 -0.01118 3.11790 -3.13122 -0.00214 0.00977 -3.13127 -3.13934 0.00281 0.01007 -3.13137 -3.13768 0.00407 0.00431 -3.13784 3.13868 -0.00347 0.00374 -3.13801 3.13864 -0.00311 0.01552 -3.13036 -3.10197 0.03533 -0.02945 3.12477 3.12708 -0.00188 -0.01734 3.14038 3.11165 -0.01381 0.01917 -3.13846 -3.11810 0.00746 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 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0.00031 0.00033 0.00056 0.00024 0.00047 0.00039 0.00061 -0.00008 -0.00006 -0.00002 0.00000 0.00005 0.00008 -0.00001 0.00002 0.00001 0.00003 -0.00008 -0.00006 0.00000 0.00002 0.00010 0.00011 0.00020 0.00020 -0.00003 -0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00005 -0.00007 0.00000 -0.00002 0.00011 -0.00007 0.00005 -0.00012 0.00005 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00005 -0.00006 0.00012 0.00011 0.00003 0.00002 0.00007 0.00006 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 2.37846 2.37201 2.39643 2.73956 2.67036 2.72181 2.68193 2.71921 2.92451 2.89144 2.89142 2.09609 2.92775 2.09047 2.08476 2.90233 2.08276 2.09599 2.67659 2.67746 2.67866 2.67886 2.84529 2.74106 2.66038 2.74826 2.71497 2.66653 2.06445 2.66695 2.06353 2.66570 2.06682 2.66548 2.06652 2.70849 2.71087 2.68890 2.06909 2.67219 2.06976 2.67172 2.06971 2.67228 2.06976 2.67233 2.06990 2.64064 2.06480 2.63830 2.07256 2.06905 2.06951 2.06948 2.63638 2.07244 2.70081 2.06916 2.06982 1.92071 2.10491 2.17034 1.92332 2.10641 2.18044 1.96288 2.02172 1.88021 1.82876 1.90443 1.86119 1.97929 1.87261 1.90758 1.92587 1.89784 1.87802 2.18167 2.22121 1.87768 2.18022 2.22980 1.87107 1.93726 1.95564 1.89436 1.94895 1.84748 1.87497 2.06610 2.11095 2.10582 2.06956 2.10923 2.10408 2.07094 2.09818 2.10973 2.18473 2.00884 2.08936 2.06214 2.16647 2.05343 2.08211 2.09236 2.10856 2.08170 2.09236 2.10888 2.08273 2.09964 2.10081 2.08395 2.10015 2.09908 2.09251 2.08905 2.10141 2.12223 2.06064 2.10012 2.10444 2.08221 2.09650 2.10611 2.08041 2.09665 2.10398 2.08260 2.09658 2.10433 2.08235 2.09649 2.11684 2.10917 2.05692 2.10818 2.07178 2.10314 2.09006 2.08894 2.10411 2.08715 2.09859 2.09744 2.08608 2.09902 2.09808 2.11115 2.06912 2.10285 2.10688 2.08029 2.09601 2.08775 2.10290 2.09243 0.01247 -2.74675 -2.71063 0.81333 -3.03181 0.03674 -0.32772 2.74084 -2.71249 0.45617 0.90981 -2.20472 -3.13246 -0.05598 -0.39299 2.68349 -2.73877 0.42966 0.84413 -2.27063 1.11911 -1.01208 -3.04358 -0.98331 -3.11450 1.13718 -3.06479 1.08720 -0.94430 0.78822 -2.27818 2.99855 -0.06785 -1.29701 1.91976 -0.96079 2.24833 -3.13425 0.07488 1.13106 -1.94300 -3.09956 -0.90743 1.16021 -0.99829 1.19385 -3.02170 1.05768 -3.03336 -0.96573 -0.93551 2.30592 -3.13137 0.11005 1.11668 -1.92508 -3.10810 0.01556 0.00651 3.13016 3.12117 -0.02043 0.00726 -3.13434 -3.10705 0.01103 0.00779 3.12587 3.11998 -0.01939 0.00575 -3.13362 2.54160 -0.62460 -0.70138 2.41561 3.05313 -0.14141 -0.06281 3.02583 -3.06052 0.05996 0.05793 -3.10478 0.02362 -3.14018 -3.06850 0.05089 -3.13874 -0.02214 -0.04985 3.06675 -0.01504 3.13400 -3.13852 0.01052 -0.01577 3.13193 -3.13363 0.01407 -0.01270 3.13604 3.12890 -0.00554 -0.01154 3.13670 3.12783 -0.00712 0.02245 -3.13386 -3.09678 0.03009 -0.01830 3.13571 3.10098 -0.02819 -0.01122 3.11787 -3.13123 -0.00214 0.00972 -3.13127 -3.13939 0.00281 0.01011 -3.13137 -3.13764 0.00406 0.00432 -3.13787 3.13871 -0.00348 0.00371 -3.13799 3.13861 -0.00309 0.01548 -3.13042 -3.10185 0.03544 -0.02942 3.12479 3.12715 -0.00182 -0.01732 3.14042 3.11162 -0.01383 0.01918 -3.13846 -3.11808 0.00747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.004816 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 31 32 32 33 8 9 13 5 8 11 9 12 7 8 9 34 10 35 36 13 37 38 16 18 17 19 14 15 21 20 26 22 39 23 40 24 41 25 42 27 31 28 43 29 44 30 45 29 46 30 47 32 48 28 49 50 51 52 33 53 33 54 55 1.2586 1.2552 1.2682 1.4497 1.4131 1.4404 1.4193 1.439 1.5475 1.5301 1.5301 1.1092 1.5493 1.1062 1.1032 1.5359 1.1022 1.1091 1.4164 1.4168 1.4175 1.4176 1.5057 1.4505 1.4078 1.4543 1.4367 1.4111 1.0925 1.4113 1.092 1.4106 1.0937 1.4105 1.0936 1.4333 1.4345 1.4229 1.0949 1.4141 1.0953 1.4138 1.0952 1.4141 1.0953 1.4141 1.0953 1.3974 1.0926 1.3961 1.0968 1.0949 1.0951 1.0951 1.3951 1.0967 1.4292 1.095 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 9 7 7 7 8 8 9 6 6 6 10 10 35 1 1 4 2 2 5 7 7 7 13 13 37 4 4 16 5 5 17 3 3 10 13 13 15 14 14 20 11 11 22 12 12 23 11 11 24 12 12 25 15 15 27 14 14 28 16 16 29 17 17 30 18 18 29 19 19 30 15 15 32 20 20 28 21 21 27 22 22 24 23 23 25 20 20 33 26 26 33 31 31 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 8 11 11 9 12 12 8 9 34 9 34 34 10 35 36 35 36 36 4 6 6 5 6 6 13 37 38 37 38 38 16 18 18 17 19 19 10 14 14 15 21 21 20 26 26 22 39 39 23 40 40 24 41 41 25 42 42 27 31 31 28 43 43 29 44 44 30 45 45 29 46 46 30 47 47 32 48 48 28 49 49 27 50 50 24 51 51 25 52 52 33 53 53 33 54 54 32 55 55 110.0476 120.5999 124.3379 110.2001 120.6858 124.9317 112.4769 115.866 107.7336 104.7781 109.0956 106.6082 113.4001 107.2937 109.3053 110.3455 108.7331 107.6014 124.999 127.2686 107.5832 124.9184 127.7591 107.2014 110.9959 112.0472 108.5348 111.6656 105.8564 107.4334 118.374 120.951 120.6565 118.5813 120.8459 120.5549 118.6559 120.2164 120.8799 125.1765 115.098 119.7108 118.1523 124.1274 117.6542 119.2971 119.8835 120.8113 119.272 119.8826 120.8314 119.3301 120.3007 120.3691 119.4015 120.3303 120.2681 119.8916 119.6934 120.4027 121.5958 118.0658 120.3273 120.5737 119.3025 120.1224 120.6722 119.1964 120.1305 120.5496 119.324 120.1251 120.5696 119.3087 120.1206 121.2851 120.8474 117.8528 120.7895 118.7046 120.5005 119.7507 119.6886 120.5567 119.5855 120.2405 120.174 119.5226 120.2658 120.2116 120.96 118.5515 120.4847 120.7156 119.1911 120.0928 119.6185 120.4882 119.8869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 5 5 11 11 5 5 8 8 4 4 12 12 4 4 9 9 8 8 8 9 9 9 34 34 34 7 7 9 9 34 34 7 7 8 8 34 34 6 6 6 35 35 35 36 36 36 7 7 37 37 38 38 4 4 18 18 4 4 16 16 5 5 19 19 5 5 17 17 3 3 10 10 13 13 21 21 13 13 15 15 14 14 26 26 14 14 20 20 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 15 15 31 31 15 15 27 27 14 14 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 15 15 48 48 20 20 49 49 20 20 53 53 26 26 54 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 14 14 14 14 15 15 15 15 21 21 21 21 20 20 20 20 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 32 32 32 32 28 28 28 28 33 33 33 33 33 33 33 9 12 9 12 1 6 1 6 16 18 16 18 2 6 2 6 17 19 17 19 10 35 36 10 35 36 10 35 36 1 4 1 4 1 4 2 5 2 5 2 5 13 37 38 13 37 38 13 37 38 3 14 3 14 3 14 22 39 22 39 24 41 24 41 23 40 23 40 25 42 25 42 15 21 15 21 20 26 20 26 28 43 28 43 27 31 27 31 32 48 32 48 29 44 29 44 30 45 30 45 29 46 29 46 30 47 30 47 28 49 28 49 33 53 33 53 27 50 27 50 24 51 24 51 25 52 25 52 22 51 22 51 23 52 23 52 33 54 33 54 21 50 21 50 32 55 32 55 31 55 31 0.7108 -157.3844 -155.2698 46.635 -173.6882 2.1398 -18.7951 157.0329 -155.4233 26.1311 52.1632 -126.2824 -179.4944 -3.236 -22.5319 153.7265 -156.9548 24.5775 48.3264 -130.1413 64.168 -57.9393 -174.3399 -56.3215 -178.4288 65.1706 -175.5661 62.3265 -54.0741 45.0815 -130.6238 171.7677 -3.9375 -74.3948 109.9 -54.9802 128.9006 -179.5434 4.3374 64.8779 -111.2413 -177.6036 -52.0075 66.4623 -57.2104 68.3856 -173.1446 60.5844 -173.8196 -55.3498 -53.6195 132.0874 -179.4285 6.2783 63.9589 -110.3343 -178.0762 0.8949 0.3741 179.3452 178.8266 -1.1754 0.4165 -179.5855 -178.0216 0.6306 0.4507 179.1029 178.7614 -1.112 0.3239 -179.5495 145.6112 -35.7981 -40.1843 138.4063 174.9292 -8.1013 -3.6013 173.3682 -175.3548 3.4372 3.3189 -177.8891 1.3562 -179.915 -175.8118 2.9171 -179.8426 -1.2645 -2.8592 175.7189 -0.8646 179.5626 -179.826 0.6013 -0.9039 179.4456 -179.543 0.8065 -0.7283 179.6819 179.2738 -0.3161 -0.6585 179.7217 179.215 -0.4048 1.2855 -179.5555 -177.4342 1.7247 -1.047 179.6612 177.6753 -1.6165 -0.6404 178.6423 -179.4055 -0.1228 0.5596 -179.4084 -179.8712 0.1608 0.5769 -179.414 -179.7759 0.2332 0.2467 -179.7852 179.8333 -0.1987 0.2141 -179.795 179.8309 -0.1782 0.8893 -179.3563 -177.73 2.0244 -1.6874 179.0362 179.1687 -0.1076 -0.9937 179.9308 178.2844 -0.7911 1.0985 -179.8204 -178.6538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 412.3111999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.3633 -3.7409 2.5222 4.7132 -184.4011 -190.4086 -180.3690 8.0637 -7.0320 4.4030 0.6585 -5.3490 4.6905 8.0637 -7.0320 4.4030 71.7764 -100.5909 52.6903 -6.3115 -101.9482 67.0162 -10.6552 14.6230 3.7400 -14.2428 -13403.6288 -4390.2545 -2681.3767 464.3263 224.1294 224.4567 -75.9586 131.4171 -111.0704 -3146.0913 -2452.0209 -1072.0441 46.0519 -16.8707 121.5207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.3111999999997 AuxInfo=1/0/N:29,30,22,24,23,25,33,32,28,31,27,16,18,17,19,26,21,7,10,20,11,12,15,14,6,13,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(12,13,14,15)(21,22)(27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,26.3,27.3,28.3,31.1,32.1,33.1/rA:55O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s5;s3s10;s13;s14;s11;s12;s11;s12;s15;s14;s16;s17;s18;s19;s15;s20;s21s27;s22s24;s23s25;s20;s26;s31s32;s6;s7;s7;s10;s10;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2091059 0.0810778 0.0677317 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= 359 359 359 360 360 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 29403 NPrTT= 152284 LenC2= 23812 LenP2D= 71454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 4.22D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 350 350 351 352 353 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1412.83390630944 -1412.33376955347 0.500136755972 -1413.25983617013 -0.926066616661 -1413.43475851505 -0.174922344919 -1413.44978822960 -0.015029714554 -1413.47818531041 -0.028397080809 -1413.47986661321 -0.001681302798 -1413.47994075932 -0.000074146108 -1413.47996547656 -0.000024717242 -1413.47991891872 0.000046557837 -1413.47993845689 -0.000019538164 -1413.47993016388 0.000008293008 -1413.47993943106 -0.000009267182 -1413.47993987428 -0.000000443217 -1413.47993988323 -0.000000008949 -1413.47993988344 -0.000000000213 -1413.47993988359 -0.000000000151 -1413.47993988360 -0.000000000012 -1413.47993988 18 1.407891769069e+03 -9.609261209364e+03 3.628751417486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442776 IEndB= 442776 NGot= 939524096 MDV= 939238211 LenX= 939238211 LenY= 939097894 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. 5.36358195e-01 -1.47178294e+00 9.92312715e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040098417 -0.033461130 -0.058988251 0.014462131 0.068245298 0.035986663 -0.027542370 0.058179824 -0.043676245 -0.017196705 -0.002906591 0.003957510 0.012559471 0.008649053 -0.007658786 0.009267790 0.001866583 -0.006555544 -0.007643556 0.012291696 -0.007948789 0.048785131 0.028636954 0.051006580 -0.015384439 -0.067706482 -0.027289156 0.010437816 -0.003329952 -0.001438878 0.005831879 0.010718322 -0.011975754 -0.016274176 0.004959698 0.000877220 0.024363889 -0.053356048 0.041000284 -0.001446345 -0.003129495 -0.012383804 0.006282201 0.004456509 -0.008269574 0.001304201 0.002058948 -0.009392016 -0.006381222 0.005815184 0.004090105 0.001460982 0.009553499 0.005796978 -0.004906164 -0.004757501 -0.009108354 -0.008356208 -0.007754926 0.011761285 -0.000835984 0.006869040 0.014381787 -0.002319023 -0.007165150 -0.006859710 0.002961198 0.006207894 0.007474342 -0.001406729 -0.002713444 0.008921384 0.006870478 -0.005512884 -0.003311919 0.008245808 0.014109978 0.002352057 -0.007599452 -0.014074313 -0.002254482 0.006084468 0.013803293 0.006472625 -0.001548326 -0.010991016 0.002877635 0.009916155 -0.001471964 0.005574260 -0.000542714 0.007137268 0.014746119 -0.006717538 -0.014246860 -0.006481417 -0.000982687 -0.009180369 -0.014197311 -0.003380612 -0.005274370 0.007186741 0.003139975 -0.000780442 0.003808159 0.001042819 -0.005349232 -0.000190808 -0.002212314 0.001142846 0.000802086 -0.002735690 0.000539667 -0.000255137 0.001326891 0.000314924 0.001287414 -0.000303493 -0.001794051 -0.000151682 0.000755874 0.002521881 0.000563699 -0.001829407 -0.000782658 -0.001517929 0.002107936 0.003041551 -0.000617423 -0.000222782 -0.002317733 -0.002705312 0.000450202 0.002012144 0.002909696 -0.000236672 -0.000639072 0.003575993 0.002285419 -0.002444669 -0.001456642 0.001612543 0.001307641 -0.003704444 -0.002253859 -0.001931033 0.003207035 -0.000691882 0.000996728 0.003982814 -0.000366151 -0.004708198 0.001344501 0.004113233 -0.000913492 0.002537019 -0.002580102 -0.002187240 0.003511483 0.000661633 -0.000762135 -0.003622263 -0.002335104 -0.003793973 0.000018155 0.068245298 0.015684532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.50627700731 -1413.50629477432 -0.000017767010 -1413.50629432114 0.000000453183 -1413.50629486869 -0.000000547545 -1413.50629490534 -0.000000036657 -1413.50629491380 -0.000000008461 -1413.50629491514 -0.000000001332 -1413.50629491509 0.000000000048 -1413.50629491514 -0.000000000048 -1413.50629492 9 1.406464211762e+03 -9.570036084662e+03 3.610106720833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442776 IEndB= 442776 NGot= 939524096 MDV= 939238211 LenX= 939238211 LenY= 939097894 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767367 -18.765063 -18.752413 -14.099143 -14.097530 -10.029129 -10.027716 -9.989979 -9.971307 -9.970200 -9.946150 -9.929214 -9.924832 -9.924525 -9.923002 -9.922987 -9.922580 -9.922390 -9.921726 -9.920887 -9.919746 -9.919502 -9.919424 -9.919101 -9.917872 -9.917421 -9.915237 -9.914249 -9.912362 -9.911511 -9.910160 -9.909681 -9.907500 -1.007343 -0.972522 -0.947877 -0.945724 -0.831539 -0.801942 -0.800142 -0.772112 -0.763362 -0.752664 -0.721601 -0.709624 -0.693718 -0.691183 -0.679971 -0.677617 -0.675997 -0.662120 -0.622894 -0.585942 -0.581305 -0.581063 -0.565689 -0.564934 -0.560435 -0.550574 -0.538043 -0.519312 -0.509211 -0.495897 -0.480872 -0.470274 -0.462496 -0.455651 -0.453064 -0.447877 -0.441294 -0.429669 -0.422630 -0.417094 -0.411606 -0.406541 -0.403057 -0.401909 -0.394206 -0.392521 -0.387680 -0.385943 -0.383492 -0.378461 -0.376687 -0.371169 -0.368522 -0.360762 -0.357674 -0.347742 -0.344790 -0.340045 -0.336748 -0.334021 -0.331850 -0.328708 -0.322168 -0.319424 -0.316149 -0.307790 -0.300767 -0.298727 -0.294326 -0.293396 -0.268248 -0.259080 -0.247921 -0.241074 -0.239767 -0.229908 -0.229246 -0.221617 -0.205972 -0.199065 -0.197692 -0.098386 -0.078462 -0.063864 -0.056657 -0.055214 -0.051722 -0.047608 -0.045191 -0.024309 -0.002957 0.030451 0.043489 0.071068 0.074528 0.078222 0.085859 0.091751 0.093081 0.095442 0.105900 0.111302 0.117108 0.118352 0.120767 0.122034 0.124233 0.125680 0.126581 0.129812 0.132437 0.136542 0.137797 0.141189 0.146782 0.149654 0.150587 0.158689 0.164898 0.165810 0.171830 0.180592 0.190028 0.192078 0.199023 0.201756 0.203698 0.208414 0.208930 0.214878 0.218729 0.220708 0.223887 0.229580 0.235761 0.236309 0.240606 0.250030 0.251708 0.254516 0.256999 0.261458 0.263381 0.267689 0.273146 0.277324 0.288212 0.291255 0.292636 0.299240 0.302312 0.307885 0.312305 0.316334 0.319965 0.324664 0.326089 0.333699 0.334429 0.334879 0.340503 0.344310 0.344419 0.348524 0.349139 0.354288 0.355135 0.357575 0.361402 0.362232 0.368987 0.370446 0.375877 0.377167 0.379147 0.379877 0.383847 0.388107 0.389345 0.391279 0.398257 0.403938 0.405005 0.409807 0.412312 0.418496 0.418783 0.422083 0.423940 0.425141 0.432116 0.434351 0.437133 0.440149 0.442175 0.446393 0.456767 0.458442 0.465866 0.470918 0.472282 0.478154 0.482343 0.487400 0.493621 0.504561 0.511854 0.518292 0.521960 0.530747 0.542986 0.553804 0.558483 0.564834 0.572523 0.578073 0.582666 0.598114 0.601404 0.607044 0.611534 0.613685 0.615193 0.622010 0.627346 0.631214 0.634425 0.638800 0.648554 0.653131 0.655207 0.678152 0.687648 0.696376 0.699484 0.702147 0.715752 0.722727 0.744792 0.754039 0.762128 0.772106 0.783123 0.799643 0.810247 0.822781 0.841711 0.845295 0.855180 0.867964 0.883510 0.891632 0.897442 0.901482 0.906430 0.908544 0.926221 0.935462 0.939511 0.947986 0.952084 0.956898 0.960244 0.971258 0.971748 0.977034 0.988173 0.995284 0.998630 1.003402 1.016185 1.029441 1.036292 1.063218 1.074447 1.093613 1.106228 1.110734 1.123252 1.132533 1.141848 1.147694 1.158938 1.166333 1.181263 1.187481 1.198643 1.206307 1.214637 1.247047 1.257071 1.273462 1.277965 1.297796 1.326568 1.353514 1.373676 1.414568 1.433426 1.455337 1.465721 1.479981 1.500956 1.518384 1.548236 1.672567 1.708330 1.754968 22.270507 22.291685 22.315899 22.447305 22.475083 22.476244 22.523652 22.534984 22.544641 22.545349 22.549864 22.579719 22.589580 22.598547 22.614244 22.618960 22.623799 22.651946 22.660815 22.661497 22.674604 22.680648 22.693709 22.723790 22.757283 22.759848 22.768166 22.788101 31.503116 31.513039 41.537472 41.551495 41.570514 29.116829 29.116844 29.116876 22.045147 22.045247 15.955479 15.955589 15.955714 15.956047 15.956202 15.954107 15.953643 15.954353 15.953389 15.954366 15.952906 15.955729 15.954607 15.955817 15.955864 15.956144 15.957609 15.955263 15.955082 15.954093 15.956140 15.954161 15.955255 15.953990 15.955754 15.954946 15.955136 15.953365 2.060447 2.598303 2.606706 2.510751 1.945136 1.490782 1.505834 1.701798 1.519373 1.525810 1.568662 1.573646 1.612082 1.615493 1.643801 1.810013 1.681402 1.646945 1.567653 1.543559 1.764996 1.616119 1.473722 1.498209 1.509166 1.482527 1.574027 1.480259 1.340676 1.391514 1.285487 1.143449 1.360473 1.288163 1.328540 1.264454 1.441338 1.267493 1.417641 1.392940 1.328072 1.377853 1.347045 1.409390 1.485726 1.455009 1.395358 1.639481 1.308442 1.957185 1.663913 1.537019 1.482402 1.572735 1.285952 1.208181 1.399085 1.378905 1.362107 1.405866 1.340260 1.364991 1.412950 1.376040 1.295669 1.415440 1.598364 1.431886 1.712808 1.342803 1.433463 1.245771 1.795371 1.322794 1.518586 1.380951 1.180690 2.331741 1.669257 1.909776 1.921689 1.683804 1.862538 1.798530 1.579042 1.429737 1.620900 1.443954 1.526727 2.025309 1.581302 2.924026 1.608429 1.496110 1.661234 1.406487 1.516848 1.294038 1.497138 1.258520 1.251726 1.268489 1.233914 1.309292 1.302025 1.262370 1.290973 1.477312 1.659560 1.227307 1.180648 1.316285 1.334307 1.318374 1.546993 1.366477 1.452454 1.512293 2.004952 1.581222 1.402381 1.431578 1.628585 1.544114 1.201333 1.386710 1.574534 1.428576 1.704406 1.375556 1.308258 1.468510 1.494859 1.437085 1.370280 1.305837 1.369590 1.314848 1.444825 1.379366 1.260000 1.307496 1.517203 1.532329 1.491009 1.423023 1.825576 1.492858 1.485511 1.552344 1.730202 1.776705 1.635416 1.592383 1.819897 1.635548 1.815830 1.681898 1.538680 1.656611 1.634406 1.673691 1.710209 1.663891 2.050595 1.686069 2.098026 1.942921 1.818122 1.665328 1.510057 1.676202 1.669441 1.737968 1.753915 1.765489 1.952663 1.778871 1.707767 1.968235 1.727307 1.811764 1.913157 1.906465 1.690625 1.957365 1.846099 2.218723 1.829433 1.980094 2.277000 2.149961 1.993431 1.954310 1.845481 1.800308 1.939961 2.212138 2.029120 2.241177 2.412391 2.147544 2.201600 2.310015 2.057875 2.614513 2.123303 2.116098 2.165866 2.022059 2.316138 2.085277 2.168190 1.952489 2.069583 2.086239 2.276554 2.226861 2.399992 2.582914 2.855111 2.503508 2.401649 1.873901 2.218594 2.648272 2.586282 2.325017 2.404271 2.336352 1.869045 2.060141 2.492092 2.861000 2.648694 2.645806 2.516603 2.506217 2.344438 2.310446 2.331670 2.081104 2.408614 2.495189 2.376374 2.526225 2.506918 2.445488 2.620591 2.391969 2.751642 2.848801 2.875286 2.946255 2.835253 2.724967 2.921017 2.851811 2.854255 2.922559 2.881758 2.881661 2.932152 2.920660 2.950147 2.905496 2.931823 2.831855 2.903283 2.911700 2.952532 3.073420 3.043434 2.961552 2.945856 2.896821 2.851993 2.694374 2.666056 2.841428 2.921794 2.832045 2.593454 2.712509 2.760866 2.770992 2.602745 2.921189 2.933667 2.853261 2.731512 2.737848 2.694037 2.839059 2.824592 2.863697 2.762378 2.850560 2.869953 2.942240 3.521286 3.068649 3.044277 3.704384 4.008754 5.167485 5.155833 5.252138 57.409688 57.410595 57.406602 57.410665 57.406380 57.400684 57.406246 57.411495 57.410718 57.406303 57.406025 57.400361 57.408880 57.407044 57.398754 57.396363 57.394060 57.389647 57.388990 57.390530 57.399671 57.394989 57.403483 57.398906 57.381962 57.381496 57.391403 57.376552 80.087540 80.052630 105.843893 105.843678 105.841208 1.406464211762D+03 PT25493.300S 2017-11-11T21:59:03.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85921 0.97418 0.83425 1.08704 1.25570 1.07339 0.33202 0.35080 0.25642 1.13243 0.85921 0.97391 0.83519 1.10104 1.14925 1.16605 0.36427 0.25483 0.32265 1.13247 0.85916 0.97824 0.84613 1.28671 1.02919 1.08237 0.37452 0.24470 0.29836 1.15937 0.83069 0.83010 0.81706 1.11903 0.92771 0.96682 0.32968 0.09282 0.18561 1.15936 0.83071 0.82995 0.81267 1.04563 0.92874 1.04049 0.26014 0.09244 0.26090 1.17420 0.81396 0.71762 0.66484 0.89763 0.88168 0.89448 0.09080 0.08383 0.12083 1.17425 0.81422 0.72209 0.64860 0.83496 0.92215 0.91280 0.04012 0.17600 0.15144 1.17450 0.81385 0.78956 0.28298 0.76089 0.91155 0.83065 0.13158 0.07781 0.10908 1.17449 0.81385 0.78962 0.27873 0.80805 0.83447 0.86230 0.14470 0.08863 0.08641 1.17422 0.81405 0.72293 0.66535 0.87963 0.91606 0.90466 0.08166 0.19688 0.17299 1.17437 0.81398 0.76400 0.33568 0.82822 0.80164 0.95248 0.21922 -0.12940 -0.20316 1.17437 0.81400 0.76446 0.32941 0.79617 0.90435 0.88145 -0.10794 0.03865 -0.04199 1.17454 0.81361 0.78846 0.40050 0.91127 0.78376 0.79948 0.09373 0.11034 0.12736 1.17428 0.81372 0.75570 0.38927 0.82931 0.88547 0.91890 0.09225 -0.10528 -0.03054 1.17430 0.81371 0.75231 0.46679 0.82742 0.88026 0.91879 0.09004 -0.00194 -0.10996 1.17434 0.81405 0.75261 0.53994 0.77212 0.91495 0.94879 0.23079 0.03063 0.19158 1.17434 0.81406 0.75259 0.54093 0.92192 0.85989 0.85432 0.14809 0.19927 0.10624 1.17432 0.81404 0.75114 0.53005 0.78313 0.94048 0.91894 0.22579 0.08534 0.14218 1.17432 0.81405 0.75101 0.53044 0.88905 0.85731 0.89620 0.05035 0.19179 0.21380 1.17432 0.81376 0.75504 0.43852 0.82075 0.88764 0.91377 0.05075 -0.05218 -0.17011 1.17434 0.81400 0.75080 0.55286 0.82182 0.90218 0.90940 0.22320 0.23218 0.04229 1.17438 0.81411 0.75570 0.51999 0.75746 0.92933 0.93481 0.23955 0.06343 0.03485 1.17439 0.81411 0.75572 0.51933 0.89109 0.84469 0.88572 0.01385 0.15179 0.17399 1.17438 0.81410 0.75606 0.51699 0.75951 0.91542 0.94655 0.23589 -0.03044 0.12483 1.17438 0.81411 0.75611 0.51590 0.90006 0.84928 0.87223 0.10317 0.17927 0.04718 1.17433 0.81394 0.75237 0.54612 0.82424 0.89716 0.91417 0.21720 0.10469 0.12113 1.17435 0.81396 0.75330 0.55499 0.82123 0.89564 0.91224 0.22758 0.16607 0.13038 1.17437 0.81410 0.75393 0.51540 0.81030 0.89134 0.92401 0.14865 0.06419 0.14438 1.17438 0.81415 0.75491 0.52495 0.76572 0.94074 0.91759 0.24095 0.13777 -0.02047 1.17438 0.81415 0.75484 0.52531 0.90987 0.83834 0.87595 0.15025 0.11162 0.09679 1.17435 0.81396 0.75349 0.54322 0.81512 0.87835 0.93515 0.21381 0.13355 0.17016 1.17438 0.81408 0.75433 0.52897 0.80662 0.88830 0.92770 0.15115 0.07469 0.14513 1.17438 0.81411 0.75442 0.52758 0.81131 0.89850 0.91345 0.19344 0.17365 -0.01745 0.49601 0.21205 0.50586 0.24299 0.50567 0.23774 0.50641 0.21384 0.50536 0.22274 0.51025 0.20897 0.51041 0.21028 0.51518 0.21500 0.51515 0.21352 0.51764 0.23022 0.51813 0.24861 0.51812 0.24857 0.51798 0.24895 0.51801 0.24883 0.51918 0.23529 0.51843 0.23756 0.51854 0.24569 0.51882 0.24672 0.51881 0.24643 0.51887 0.23859 0.51807 0.24656 0.51885 0.24692 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 O O O N N C C C C 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 -0.155434 -0.158825 -0.131856 -0.258883 -0.261040 -0.339888 -0.396636 0.117549 0.118729 -0.528420 0.442964 0.447074 -0.003044 0.276927 0.188283 -0.369802 -0.371648 -0.365420 -0.368321 0.367741 -0.423073 -0.223628 -0.224663 -0.213293 -0.211699 -0.365358 -0.449749 -0.240668 -0.250682 -0.251509 -0.431168 -0.265352 -0.243382 0.291936 0.251147 0.256584 0.279745 0.271901 0.280786 0.279310 0.269825 0.271330 0.252135 0.233265 0.233314 0.233067 0.233161 0.245527 0.244012 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-0.22925 -0.22162 -0.20597 -0.19907 -0.19769 -0.09839 -0.07846 -0.06386 -0.05666 -0.05521 -0.05172 -0.04761 -0.04519 -0.02431 -0.00296 0.03045 0.04349 0.07107 0.07453 0.07822 0.08586 0.09175 0.09308 0.09544 0.10590 0.11130 0.11711 0.11835 0.12077 0.12203 0.12423 0.12568 0.12658 0.12981 0.13244 0.13654 0.13780 0.14119 0.14678 0.14965 0.15059 0.15869 0.16490 0.16581 0.17183 0.18059 0.19003 0.19208 0.19902 0.20176 0.20370 0.20841 0.20893 0.21488 0.21873 0.22071 0.22389 0.22958 0.23576 0.23631 0.24061 0.25003 0.25171 0.25452 0.25700 0.26146 0.26338 0.26769 0.27315 0.27732 0.28821 0.29125 0.29264 0.29924 0.30231 0.30788 0.31230 0.31633 0.31997 0.32466 0.32609 0.33370 0.33443 0.33488 0.34050 0.34431 0.34442 0.34852 0.34914 0.35429 0.35514 0.35758 0.36140 0.36223 0.36899 0.37045 0.37588 0.37717 0.37915 0.37988 0.38385 0.38811 0.38934 0.39128 0.39826 0.40394 0.40500 0.40981 0.41231 0.41850 0.41878 0.42208 0.42394 0.42514 0.43212 0.43435 0.43713 0.44015 0.44218 0.44639 0.45677 0.45844 0.46587 0.47092 0.47228 0.47815 0.48234 0.48740 0.49362 0.50456 0.51185 0.51829 0.52196 0.53075 0.54299 0.55380 0.55848 0.56483 0.57252 0.57807 0.58267 0.59811 0.60140 0.60704 0.61153 0.61368 0.61519 0.62201 0.62735 0.63121 0.63442 0.63880 0.64855 0.65313 0.65521 0.67815 0.68765 0.69638 0.69948 0.70215 0.71575 0.72273 0.74479 0.75404 0.76213 0.77211 0.78312 0.79964 0.81025 0.82278 0.84171 0.84530 0.85518 0.86796 0.88351 0.89163 0.89744 0.90148 0.90643 0.90854 0.92622 0.93546 0.93951 0.94799 0.95208 0.95690 0.96024 0.97126 0.97175 0.97703 0.98817 0.99528 0.99863 1.00340 1.01618 1.02944 1.03629 1.06322 1.07445 1.09361 1.10623 1.11073 1.12325 1.13253 1.14185 1.14769 1.15894 1.16633 1.18126 1.18748 1.19864 1.20631 1.21464 1.24705 1.25707 1.27346 1.27797 1.29780 1.32657 1.35351 1.37368 1.41457 1.43343 1.45534 1.46572 1.47998 1.50096 1.51838 1.54824 1.67257 1.70833 1.75497 22.27051 22.29168 22.31590 22.44731 22.47508 22.47624 22.52365 22.53498 22.54464 22.54535 22.54986 22.57972 22.58958 22.59855 22.61424 22.61896 22.62380 22.65195 22.66082 22.66150 22.67460 22.68065 22.69371 22.72379 22.75728 22.75985 22.76817 22.78810 31.50312 31.51304 41.53747 41.55149 41.57051 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 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76737 -18.76506 -18.75241 -14.09914 -14.09753 -10.02913 -10.02772 -9.98998 -9.97131 -9.97020 -9.94615 -9.92921 -9.92483 -9.92453 -9.92300 -9.92299 -9.92258 -9.92239 -9.92173 -9.92089 -9.91975 -9.91950 -9.91942 -9.91910 -9.91787 -9.91742 -9.91524 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85914 0.97382 0.86616 1.07324 1.25304 1.05025 0.30728 0.37436 0.33201 1.13253 0.85913 0.97720 0.85887 1.16130 1.09943 1.11284 0.37758 0.26149 0.35966 1.13255 0.85913 0.97641 0.87208 1.32722 1.05843 0.97699 0.43020 0.20926 0.36175 1.15927 0.83085 0.82440 0.77604 1.04266 0.93425 1.06323 0.22094 0.09795 0.28666 1.15927 0.83085 0.82413 0.77475 0.99469 0.91625 1.12814 0.18441 0.07661 0.35851 1.17422 0.81395 0.71904 0.66462 0.88841 0.87395 0.90593 0.08338 0.06363 0.15369 1.17429 0.81421 0.72458 0.65224 0.84425 0.93202 0.88248 0.08472 0.19483 0.10048 1.17452 0.81392 0.78745 0.28130 0.79289 0.90835 0.78575 0.09568 0.08592 0.15353 1.17452 0.81394 0.78719 0.27903 0.84858 0.83135 0.80679 0.13772 0.08743 0.11807 1.17424 0.81408 0.72218 0.68844 0.87692 0.92958 0.88235 0.11770 0.20423 0.13355 1.17436 0.81404 0.76226 0.33233 0.84447 0.80126 0.93438 0.21474 -0.13507 -0.20888 1.17437 0.81406 0.76263 0.32862 0.78584 0.90726 0.88642 -0.09623 0.00600 -0.02903 1.17465 0.81373 0.78643 0.42995 0.91001 0.85754 0.68104 0.07390 0.02419 0.18102 1.17435 0.81378 0.75092 0.47391 0.86130 0.88757 0.85529 0.02860 -0.18181 0.10198 1.17436 0.81371 0.74932 0.51395 0.85592 0.88120 0.86102 0.00706 -0.04371 -0.00237 1.17437 0.81406 0.75380 0.54778 0.77077 0.90755 0.94109 0.22694 0.04216 0.19811 1.17437 0.81407 0.75365 0.55134 0.91988 0.86182 0.83842 0.10666 0.19793 0.15876 1.17436 0.81405 0.75247 0.53589 0.78070 0.93939 0.90302 0.22898 0.10607 0.11178 1.17435 0.81405 0.75177 0.53598 0.89993 0.85744 0.86714 0.05242 0.18006 0.21891 1.17435 0.81380 0.75438 0.44596 0.85554 0.89860 0.85226 -0.11236 -0.09609 0.01788 1.17441 0.81397 0.75612 0.56741 0.83933 0.92315 0.83870 0.12061 0.19854 0.15331 1.17442 0.81414 0.75596 0.53041 0.75752 0.92421 0.92274 0.24382 0.07159 0.01707 1.17442 0.81414 0.75608 0.53095 0.89654 0.84409 0.86341 0.01395 0.14201 0.17713 1.17442 0.81413 0.75639 0.52735 0.75766 0.90792 0.93874 0.23383 -0.03794 0.13166 1.17441 0.81414 0.75626 0.52649 0.90054 0.85052 0.85341 0.05165 0.17801 0.10000 1.17436 0.81389 0.75219 0.57073 0.86107 0.90465 0.85429 0.18859 0.11692 0.12471 1.17440 0.81397 0.75548 0.56978 0.85653 0.91086 0.83720 0.19562 0.16129 0.16939 1.17439 0.81413 0.75270 0.53243 0.85655 0.90189 0.85596 0.13186 0.03160 0.19337 1.17442 0.81417 0.75536 0.54007 0.75924 0.93664 0.90777 0.23502 0.12618 -0.00266 1.17441 0.81417 0.75510 0.53945 0.92026 0.83488 0.84927 0.15196 0.10674 0.10154 1.17438 0.81398 0.75196 0.56845 0.86455 0.88791 0.85949 0.21628 0.11939 0.18674 1.17441 0.81408 0.75540 0.54545 0.84209 0.89632 0.86474 0.12398 0.06628 0.19206 1.17441 0.81413 0.75393 0.53941 0.84379 0.91161 0.85128 0.09862 0.16033 0.09738 0.50142 0.20335 0.51054 0.25020 0.50800 0.21944 0.51451 0.22249 0.50590 0.23570 0.51131 0.21537 0.51032 0.20940 0.51391 0.22241 0.51449 0.22201 0.51179 0.21622 0.51521 0.25331 0.51510 0.25269 0.51512 0.25278 0.51529 0.25352 0.51636 0.22104 0.51546 0.24261 0.51542 0.24982 0.51517 0.25171 0.51520 0.25183 0.51585 0.24572 0.51429 0.23994 0.51582 0.25365 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 O O O N N C C C C 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 -0.221816 -0.200021 -0.204017 -0.236251 -0.247617 -0.340810 -0.404082 0.120686 0.115389 -0.543269 0.466099 0.460064 0.067549 0.234116 0.189542 -0.376630 -0.376894 -0.346687 -0.352060 0.395682 -0.385543 -0.211880 -0.212700 -0.204139 -0.205432 -0.361394 -0.444514 -0.244875 -0.246208 -0.247772 -0.443135 -0.274819 -0.244895 0.295232 0.239262 0.272566 0.262999 0.258393 0.273324 0.280282 0.263685 0.263506 0.271995 0.231478 0.232210 0.232100 0.231195 0.262602 0.241923 0.234763 0.233120 0.232970 0.238425 0.245775 0.230524 0.00000 6.92721148e-01 -2.28606227e+00 5.85336463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7607 -5.8106 1.4878 6.2511 -170.9283 -198.1403 -180.0886 1.7499 -6.7665 2.3753 12.1241 -15.0879 2.9638 1.7499 -6.7665 2.3753 21.9966 -174.5139 -0.1843 1.9197 -79.3478 92.0246 4.4948 16.0165 -13.9565 -3.9041 -13636.5207 -5064.0902 -1853.3840 657.9177 136.3203 635.9553 -209.7242 316.1915 -218.7534 -3419.3479 -2561.4087 -993.1294 95.7233 113.3762 157.2274 0 -1413.5062949 6.032E-9 1.68E-5 9.0139952,-11.217495,2.2034998,1.3010446,-5.0307145,1.7659807 C01 [X(C28H22N2O3)] 0.6927211 -2.2860623 0.5853365 @ 0.000001506 0.000019000 0.000014247 -0.000003781 -0.000009094 -0.000009179 0.000013916 -0.000044838 0.000020609 -0.000017156 -0.000005069 0.000017869 -0.000014598 0.000020593 0.000010973 0.000106346 -0.000048505 -0.000076780 -0.000041469 0.000008252 0.000068337 0.000000269 0.000012895 -0.000010553 -0.000012527 -0.000022437 0.000020253 -0.000020509 0.000004167 -0.000020837 0.000002245 0.000019934 -0.000014141 -0.000006242 -0.000008471 -0.000009264 -0.000030368 0.000014462 -0.000035758 0.000011258 0.000037000 0.000036392 -0.000001095 0.000002658 0.000012835 -0.000009046 -0.000012437 -0.000019995 0.000001130 -0.000003579 -0.000004788 0.000006492 -0.000011032 0.000017866 0.000007673 -0.000002472 -0.000002341 -0.000003049 0.000006294 0.000005650 0.000004346 0.000004086 -0.000007956 0.000004252 0.000004541 0.000016250 0.000002043 -0.000006592 -0.000005834 0.000001488 0.000009037 -0.000007741 -0.000004185 0.000002301 -0.000001126 0.000006845 -0.000031080 -0.000014166 0.000009881 0.000007046 0.000001025 0.000008399 -0.000007223 -0.000008103 -0.000006408 -0.000000543 -0.000009493 -0.000005214 -0.000001552 -0.000002571 0.000004384 -0.000008417 -0.000006446 0.000003388 0.000015089 0.000003079 -0.000005968 0.000015554 0.000012158 -0.000036800 0.000015183 0.000001890 0.000003608 -0.000001909 -0.000007636 0.000011918 0.000006795 -0.000004515 0.000005849 0.000003209 0.000009723 0.000006087 0.000002612 0.000011112 -0.000002548 -0.000003112 0.000008836 0.000004304 -0.000000607 -0.000001680 -0.000002228 -0.000008272 -0.000001772 0.000004321 0.000000967 -0.000001549 0.000001606 -0.000003729 -0.000000705 -0.000000247 0.000001007 0.000000503 0.000002733 -0.000005300 -0.000004910 -0.000000091 -0.000000651 -0.000005256 -0.000002188 -0.000000986 -0.000001905 -0.000006236 0.000003937 0.000002539 0.000002333 0.000007166 0.000003437 0.000002582 -0.000003138 0.000003944 -0.000001686 0.000002121 -0.000003549 -0.000002786 -0.000002025 -0.000005932 0.000003539 0.000002056 -0.000001932 -0.000005043 -0.000000188 0.000003753 -0.000003275 0.000005294 0.000005129 412.3111999999997 AuxInfo=1/0/N:29,30,22,24,23,25,33,32,28,31,27,16,18,17,19,26,21,7,10,20,11,12,15,14,6,13,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(12,13,14,15)(21,22)(27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,26.3,27.3,28.3,31.1,32.1,33.1/rA:55O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s5;s3s10;s13;s14;s11;s12;s11;s12;s15;s14;s16;s17;s18;s19;s15;s20;s21s27;s22s24;s23s25;s20;s26;s31s32;s6;s7;s7;s10;s10;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000209776 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C28H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.3111999999997 0 1 AuxInfo=1/0/N:29,30,22,24,23,25,33,32,28,31,27,16,18,17,19,26,21,7,10,20,11,12,15,14,6,13,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(12,13,14,15)(21,22)(27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,26.3,27.3,28.3,31.1,32.1,33.1/rA:55O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s5;s3s10;s13;s14;s11;s12;s11;s12;s15;s14;s16;s17;s18;s19;s15;s20;s21s27;s22s24;s23s25;s20;s26;s31s32;s6;s7;s7;s10;s10;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19841.inp" -scrdir="/scratch/" chk=000209776-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 000209776 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 16 16 16 14 14 12 12 12 12 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 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 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 0 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000045 0.089532 0.023409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.048956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3139.9588065447 374 880 374 114 114 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 55 55 55 1.00e+00 60 F C28H22N2O3 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 0 412.3111999999997 AuxInfo=1/0/N:29,30,22,24,23,25,33,32,28,31,27,16,18,17,19,26,21,7,10,20,11,12,15,14,6,13,8,9,4,5,3,1,2/E:(1,2)(3,4,5,6)(12,13,14,15)(21,22)(27,28)(29,30)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,26.3,27.3,28.3,31.1,32.1,33.1/rA:55O1O1O1NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s5;s3s10;s13;s14;s11;s12;s11;s12;s15;s14;s16;s17;s18;s19;s15;s20;s21s27;s22s24;s23s25;s20;s26;s31s32;s6;s7;s7;s10;s10;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2091059 0.0810778 0.0677317 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= 29403 NPrTT= 152284 LenC2= 23812 LenP2D= 71454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 4.22D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 346 350 350 351 352 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1412.85869047773 -1411.18944748678 1.669242990944 -1412.55866318734 -1.369215700563 -1413.35458233802 -0.795919150678 -1413.39802272662 -0.043440388601 -1413.49814421557 -0.100121488944 -1413.50369267574 -0.005548460169 -1413.50585470227 -0.002162026531 -1413.50615017978 -0.000295477511 -1413.50619901802 -0.000048838238 -1413.50632706502 -0.000128047001 -1413.50634690079 -0.000019835776 -1413.50633095439 0.000015946403 -1413.50635343732 -0.000022482931 -1413.50635407836 -0.000000641037 -1413.50635409409 -0.000000015732 -1413.50635409498 -0.000000000892 -1413.50635409514 -0.000000000160 -1413.50635409531 -0.000000000166 -1413.50635410 19 1.406463927099e+03 -9.570035478345e+03 3.610106390606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 443392 IEndB= 443392 NGot= 939524096 MDV= 939237595 LenX= 939237595 LenY= 939097278 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523168 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 9.71D+02 1.01D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.68D+02 3.23D+00. 165 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D+00 6.26D-02. 165 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 6.97D-04 1.43D-03. 132 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 1.58D-07 3.39D-05. 15 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 1.87D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 7.26D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 810 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.735 -5.630 370.401 4.401 23.167 251.053 563.468 -2.151 814.551 26.344 85.861 544.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15874.100S 2017-11-11T23:05:32.000+01:00 -18.76737 -18.76506 -18.75241 -14.09915 -14.09752 -10.02913 -10.02771 -9.98999 -9.97131 -9.97021 -9.94615 -9.92922 -9.92484 -9.92453 -9.92301 -9.92300 -9.92259 -9.92239 -9.92173 -9.92089 -9.91975 -9.91951 -9.91943 -9.91911 -9.91788 -9.91742 -9.91525 -9.91425 -9.91236 -9.91151 -9.91017 -9.90967 -9.90749 -1.00734 -0.97252 -0.94788 -0.94572 -0.83154 -0.80194 -0.80015 -0.77212 -0.76336 -0.75266 -0.72160 -0.70963 -0.69372 -0.69118 -0.67997 -0.67762 -0.67600 -0.66212 -0.62289 -0.58594 -0.58130 -0.58106 -0.56569 -0.56494 -0.56044 -0.55058 -0.53804 -0.51932 -0.50922 -0.49590 -0.48087 -0.47028 -0.46250 -0.45565 -0.45307 -0.44788 -0.44130 -0.42967 -0.42263 -0.41709 -0.41161 -0.40654 -0.40306 -0.40191 -0.39421 -0.39252 -0.38768 -0.38594 -0.38349 -0.37846 -0.37669 -0.37117 -0.36852 -0.36076 -0.35768 -0.34774 -0.34479 -0.34005 -0.33675 -0.33402 -0.33185 -0.32871 -0.32217 -0.31942 -0.31615 -0.30779 -0.30077 -0.29873 -0.29433 -0.29340 -0.26825 -0.25908 -0.24792 -0.24108 -0.23977 -0.22990 -0.22925 -0.22162 -0.20597 -0.19906 -0.19769 -0.09839 -0.07846 -0.06387 -0.05666 -0.05521 -0.05172 -0.04761 -0.04519 -0.02431 -0.00296 0.03045 0.04349 0.07106 0.07452 0.07821 0.08585 0.09176 0.09308 0.09543 0.10589 0.11131 0.11712 0.11834 0.12076 0.12203 0.12422 0.12567 0.12658 0.12981 0.13244 0.13654 0.13779 0.14118 0.14678 0.14964 0.15058 0.15869 0.16490 0.16580 0.17183 0.18059 0.19001 0.19207 0.19901 0.20174 0.20369 0.20841 0.20893 0.21488 0.21873 0.22070 0.22387 0.22958 0.23575 0.23630 0.24061 0.25001 0.25171 0.25450 0.25699 0.26145 0.26338 0.26768 0.27314 0.27734 0.28821 0.29123 0.29266 0.29924 0.30230 0.30790 0.31229 0.31631 0.31995 0.32465 0.32610 0.33372 0.33440 0.33489 0.34049 0.34430 0.34440 0.34852 0.34913 0.35427 0.35512 0.35757 0.36138 0.36222 0.36896 0.37044 0.37587 0.37718 0.37913 0.37988 0.38384 0.38811 0.38931 0.39128 0.39823 0.40390 0.40500 0.40981 0.41234 0.41849 0.41877 0.42207 0.42396 0.42516 0.43211 0.43434 0.43711 0.44014 0.44217 0.44640 0.45676 0.45843 0.46586 0.47090 0.47229 0.47815 0.48235 0.48741 0.49360 0.50457 0.51185 0.51832 0.52196 0.53074 0.54297 0.55379 0.55846 0.56485 0.57250 0.57807 0.58263 0.59810 0.60139 0.60706 0.61153 0.61370 0.61519 0.62201 0.62735 0.63120 0.63438 0.63883 0.64853 0.65313 0.65524 0.67816 0.68765 0.69637 0.69949 0.70215 0.71576 0.72272 0.74480 0.75404 0.76214 0.77213 0.78312 0.79963 0.81024 0.82277 0.84172 0.84529 0.85518 0.86793 0.88354 0.89162 0.89743 0.90148 0.90644 0.90853 0.92622 0.93545 0.93951 0.94797 0.95209 0.95690 0.96024 0.97127 0.97176 0.97702 0.98819 0.99530 0.99865 1.00340 1.01619 1.02946 1.03628 1.06323 1.07445 1.09362 1.10624 1.11074 1.12323 1.13252 1.14185 1.14767 1.15893 1.16633 1.18126 1.18745 1.19864 1.20628 1.21464 1.24705 1.25705 1.27345 1.27796 1.29778 1.32657 1.35351 1.37366 1.41457 1.43342 1.45534 1.46571 1.47997 1.50095 1.51837 1.54823 1.67257 1.70832 1.75495 22.27050 22.29168 22.31590 22.44731 22.47508 22.47624 22.52365 22.53498 22.54464 22.54534 22.54986 22.57972 22.58958 22.59854 22.61424 22.61896 22.62380 22.65194 22.66081 22.66149 22.67460 22.68064 22.69371 22.72378 22.75728 22.75984 22.76816 22.78810 31.50312 31.51304 41.53747 41.55150 41.57051 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 O O O N N C C C C 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 -0.221751 -0.200097 -0.203993 -0.236246 -0.247682 -0.340710 -0.404045 0.120588 0.115569 -0.543523 0.466127 0.459947 0.067629 0.233862 0.189532 -0.376937 -0.376932 -0.346663 -0.352070 0.395584 -0.385461 -0.211763 -0.212697 -0.204172 -0.205350 -0.361359 -0.444454 -0.244849 -0.246241 -0.247822 -0.443085 -0.274703 -0.244933 0.295179 0.239289 0.272589 0.263124 0.258438 0.273481 0.280281 0.263705 0.263553 0.271999 0.231455 0.232209 0.232152 0.231169 0.262640 0.241889 0.234757 0.233134 0.232997 0.238406 0.245716 0.230537 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 27 28 29 30 31 32 33 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.221751 -0.200097 -0.203993 -0.236246 -0.247682 -0.045531 0.107833 0.120588 0.115569 -0.021961 0.466127 0.459947 0.067629 0.233862 0.189532 -0.103456 -0.096651 -0.082958 -0.088516 0.395584 -0.113462 0.019692 0.019512 0.027980 0.025819 -0.098718 -0.202565 -0.010093 -0.013107 -0.014826 -0.204679 -0.028986 -0.014396 0.00000 9.13312581e-01 2.09300017e+00 -9.13182535e-01 3.45734709e+02 -5.63038742e+00 3.70401346e+02 4.40063369e+00 2.31671566e+01 2.51053143e+02 -5.6788 0.0001 0.0004 0.0009 2.3314 3.7585 9.7265 15.1120 19.5910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0095 15.1052 19.5170 32.9246 44.8632 51.1549 54.9144 60.4529 76.6658 81.8439 95.7070 115.8420 128.8122 170.0693 174.2430 205.2393 210.4568 215.8486 233.2717 250.1589 263.0196 288.8327 306.3856 330.3310 338.2094 371.7022 383.7462 399.4143 405.1623 406.6396 421.3403 445.1278 463.0124 471.1561 500.9218 503.4849 507.3396 522.6647 549.7609 563.7586 585.2445 595.6572 611.7102 613.8040 634.0084 642.8737 655.5296 667.6222 682.1175 692.2916 697.5679 741.7559 754.0531 758.1887 763.3466 784.3509 786.2111 791.4726 799.2062 825.4186 835.1305 836.9107 844.3418 856.1639 863.8332 886.3594 909.0179 912.2645 934.7123 938.0208 962.7868 969.7111 970.9473 974.3510 987.1819 988.2221 992.6949 992.8779 993.5123 993.7154 999.0373 1020.3206 1025.4820 1027.0579 1040.0266 1065.7661 1070.7092 1085.0089 1089.0910 1106.0272 1119.4450 1143.0168 1153.7248 1171.2834 1174.7563 1174.8888 1178.2903 1185.1771 1188.7474 1190.9526 1194.4806 1223.0751 1226.2302 1236.6876 1245.9588 1277.5911 1286.0380 1290.3553 1296.8249 1321.9140 1322.4309 1337.4707 1352.4158 1369.5807 1383.1684 1386.1583 1401.2278 1408.2684 1437.1154 1442.9754 1448.0483 1450.4933 1457.3803 1471.3427 1479.5757 1482.5399 1516.7231 1556.1194 1586.3595 1591.9160 1593.1059 1594.5642 1603.9065 1608.0631 1627.4041 1631.2048 1662.7661 2987.1817 2992.7700 3013.6646 3067.3395 3089.4905 3123.2967 3125.4456 3133.8568 3134.2009 3143.0121 3144.9736 3145.1100 3146.3780 3160.0989 3160.4453 3160.8193 3164.7820 3171.9017 3172.4085 3180.3198 3186.1550 3191.7944 6.3010 6.0679 5.6901 6.6802 5.6189 4.0864 6.0262 3.9507 7.2053 6.6797 4.4404 7.7135 4.9132 5.7025 4.1863 4.4190 5.1905 3.0667 3.1737 5.0997 4.8820 7.8187 4.6777 6.3787 6.4941 6.6172 8.1469 3.9019 2.9147 2.8793 5.7937 4.2198 5.6848 3.2936 3.8181 4.0518 3.9294 6.0129 4.2099 7.7975 5.1568 3.2257 6.4108 6.2184 7.2455 5.6302 5.4857 3.6529 3.0578 2.1776 1.9717 3.0716 1.4523 1.6373 1.9623 2.8337 2.1837 3.2011 2.9648 1.6914 1.2592 1.2601 4.0706 6.8895 3.8561 1.7268 1.4485 1.4084 2.4937 1.6352 2.2357 1.4020 1.3880 1.9876 5.9453 5.3468 1.5302 1.3369 1.4110 2.5365 1.3763 2.6812 2.3059 2.3133 2.0312 2.3954 2.2980 1.9691 1.9568 2.1283 2.9544 2.4118 1.4667 1.3080 1.0497 1.0565 1.1195 1.3970 1.1385 1.1457 1.3702 2.5006 2.1353 1.8823 1.9014 1.6593 1.8161 4.3609 2.2742 1.4299 1.3487 1.6039 1.4986 2.5554 8.7772 10.3520 2.7688 6.4751 2.3497 2.3160 2.3613 2.3647 1.0830 1.1111 2.3051 2.3008 3.7375 7.5933 7.4150 6.4222 5.7218 6.6261 6.2150 6.0326 7.4221 9.6765 11.7881 1.0653 1.0788 1.0642 1.0954 1.1009 1.0873 1.0872 1.0853 1.0853 1.0907 1.0899 1.0898 1.0913 1.0955 1.0945 1.0945 1.0984 1.0983 1.0986 1.0961 1.0971 1.0961 0.0003 0.0008 0.0013 0.0043 0.0067 0.0063 0.0107 0.0085 0.0250 0.0264 0.0240 0.0610 0.0480 0.0972 0.0749 0.1097 0.1355 0.0842 0.1018 0.1880 0.1990 0.3843 0.2587 0.4101 0.4377 0.5387 0.7069 0.3667 0.2819 0.2805 0.6060 0.4926 0.7180 0.4308 0.5645 0.6052 0.5959 0.9678 0.7497 1.4601 1.0406 0.6743 1.4134 1.3803 1.7160 1.3710 1.3889 0.9593 0.8383 0.6149 0.5653 0.9957 0.4865 0.5546 0.6737 1.0271 0.7953 1.1815 1.1157 0.6790 0.5174 0.5200 1.7098 2.9754 1.6953 0.7993 0.7052 0.6906 1.2836 0.8477 1.2210 0.7768 0.7710 1.1118 3.4137 3.0765 0.8885 0.7765 0.8206 1.4757 0.8093 1.6446 1.4287 1.4377 1.2945 1.6031 1.5522 1.3658 1.3675 1.5340 2.1813 1.8565 1.1502 1.0573 0.8535 0.8592 0.9158 1.1562 0.9479 0.9574 1.1519 2.2039 1.8917 1.6961 1.7391 1.5957 1.7697 4.2780 2.2535 1.4721 1.3897 1.6904 1.6149 2.8241 9.8937 11.7192 3.2030 7.5660 2.8592 2.8413 2.9172 2.9313 1.3552 1.4172 2.9731 2.9795 5.0657 10.8335 10.9942 9.5890 8.5560 9.9265 9.4200 9.1909 11.5815 15.1700 19.2025 5.6010 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