Gaussian 09 GINC-KIMIK2025 CBGUSER 000063345 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 387.7106999999997 0 1 AuxInfo=1/0/N:25,22,23,18,19,16,17,20,21,9,10,7,8,12,29,15,28,26,27,14,13,24,11,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3/rA:60ClOOONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s11;s2s12;s13;s13;s14;s14;s16;s17;s18;s19;s1s20s21;s22s23;s2;s3s26;s3;s4s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s26;s27;s27;s28;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29524.inp" -scrdir="/scratch/" chk=000063345.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063345 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 26 27 27 28 28 28 29 29 24 15 26 27 28 29 60 7 8 11 9 10 12 9 30 31 10 32 33 34 35 36 37 13 14 38 15 39 40 16 17 18 19 41 42 20 43 21 44 22 45 23 46 24 47 24 48 25 49 25 50 51 27 52 53 54 55 29 56 57 58 59 1.7208 1.4215 1.421 1.4225 1.4208 1.4224 0.9725 1.468 1.468 1.4615 1.4681 1.468 1.4616 1.5326 1.0983 1.0944 1.5327 1.0994 1.0931 1.0937 1.0984 1.0985 1.0969 1.5216 1.5216 1.1026 1.5204 1.0984 1.0977 1.3801 1.3801 1.3801 1.3801 1.0968 1.0932 1.395 1.0832 1.3949 1.0857 1.3949 1.0859 1.395 1.0856 1.3948 1.0871 1.395 1.087 1.3948 1.0861 1.3949 1.086 1.0861 1.5166 1.0963 1.0955 1.0962 1.0955 1.5165 1.0962 1.0956 1.0946 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 15 27 29 7 7 8 9 9 10 5 5 5 9 9 30 5 5 5 10 10 32 6 6 6 7 7 34 6 6 6 8 8 36 5 5 5 13 13 14 6 6 6 15 15 39 11 11 16 11 11 18 2 2 2 12 12 41 13 13 20 13 13 21 14 14 22 14 14 23 16 16 24 17 17 24 18 18 25 19 19 25 1 1 20 22 22 23 2 2 2 27 27 52 3 3 3 26 26 54 3 3 3 29 29 56 4 4 4 28 28 58 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 60 8 11 11 10 12 12 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 13 14 38 14 38 38 15 39 40 39 40 40 16 17 17 18 19 19 12 41 42 41 42 42 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 24 48 48 25 49 49 25 50 50 20 21 21 23 51 51 27 52 53 52 53 53 26 54 55 54 55 55 29 56 57 56 57 57 28 58 59 58 59 59 111.5259 111.4895 107.0248 110.4164 110.8044 110.8025 110.4512 110.8045 110.8007 110.8563 111.4672 111.7989 109.2656 104.4118 108.7771 110.8317 110.4565 113.7056 108.9011 106.3414 106.3653 110.8738 111.8041 111.1243 104.9752 109.9216 107.9284 110.8541 110.9893 109.6132 109.6122 108.3256 107.3443 112.3852 112.4125 107.507 111.8532 106.5949 105.5736 110.6717 111.76 110.1335 109.6256 108.4489 106.0493 118.9189 118.9232 122.1579 118.9092 118.9221 122.1687 108.741 109.6124 106.4475 110.506 112.1995 109.2317 118.9215 123.6072 117.454 118.9225 121.9389 119.1324 118.9214 121.6112 119.4673 118.9078 123.0826 117.9848 120.0023 119.2251 120.7719 120.0014 119.1968 120.8014 119.9931 120.0086 119.9983 120.0025 120.0162 119.9799 120.0008 120.0048 119.9944 120.0065 119.9961 119.9974 109.0458 108.9681 109.9788 109.6506 109.8199 109.3611 109.0423 108.9268 109.86 109.6842 109.9283 109.3814 109.0407 108.9104 109.9504 109.7419 109.8123 109.3685 109.044 107.8066 108.8887 110.6492 110.812 109.5695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 26 26 26 15 15 15 28 28 28 27 27 27 60 60 60 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 14 14 38 38 5 5 13 13 38 38 6 6 6 39 39 39 40 40 40 11 11 17 17 11 11 16 16 11 11 19 19 11 11 18 18 13 13 43 43 13 13 44 44 14 14 45 45 14 14 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 2 2 2 52 52 52 53 53 53 3 3 3 56 56 56 57 57 57 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 15 15 15 26 26 26 27 27 27 28 28 28 29 29 29 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 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 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 12 41 42 27 52 53 26 54 55 29 56 57 28 58 59 9 30 31 9 30 31 10 32 33 10 32 33 13 14 38 13 14 38 7 34 35 7 34 35 8 36 37 8 36 37 15 39 40 15 39 40 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 16 17 16 17 16 17 18 19 18 19 18 19 2 41 42 2 41 42 2 41 42 20 43 20 43 21 44 21 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 25 49 25 49 25 50 25 50 1 21 1 21 1 20 1 20 23 51 23 51 22 51 22 51 3 54 55 3 54 55 3 54 55 4 58 59 4 58 59 4 58 59 179.995 -59.1013 58.9193 179.0394 59.3802 -60.4848 179.0322 59.3589 -60.4339 -179.9993 60.2681 -59.5533 179.9686 59.7894 -59.0088 56.7753 -65.178 172.83 179.9238 57.9705 -64.0215 -56.8148 63.9725 -176.5406 -179.9644 -59.1771 60.3098 49.823 177.075 -67.1646 172.7482 -59.9998 55.7607 56.6623 173.4327 -65.9038 179.8328 -63.3967 57.2668 -56.7046 65.3588 -176.2378 -179.8774 -57.814 60.5894 58.8044 -63.6841 178.71 -178.227 59.2845 -58.3214 -56.9384 -177.8358 66.3232 66.2934 -54.6041 -170.445 -177.4827 61.6198 -54.2211 57.025 -65.8392 177.3273 -64.6792 172.4566 55.6231 -178.9311 58.2048 -58.6287 89.9985 -90.0434 -37.551 142.4071 -152.471 27.4871 150.0204 -29.997 -82.4447 97.5379 33.1001 -146.9173 179.262 58.9095 -63.2617 -57.0129 -177.3654 60.4633 58.3517 -62.0008 175.8279 179.9542 -1.6011 -0.0025 178.4423 -179.9503 -0.8702 0.0063 179.0864 179.9914 0.0954 0.0094 -179.8866 -179.9883 -1.8364 -0.0063 178.1456 0.0016 179.6807 -178.5387 1.1404 -0.0093 179.8014 -179.1156 0.6951 -0.0105 -179.9482 179.8878 -0.0499 0.0043 179.5799 -178.2422 1.3334 -179.9827 -0.0047 0.3432 -179.6788 179.9866 0.0086 0.179 -179.799 0.0088 -179.885 179.9465 0.0528 -0.0056 179.8881 -179.5814 0.3123 -60.8734 58.3298 178.6346 58.3622 177.5654 -62.1298 178.5532 -62.2436 58.0612 -60.8761 57.5359 179.2834 58.3406 176.7525 -61.5 178.5931 -62.9949 58.7526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 144617 LenC2= 20578 LenP2D= 61603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 5.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00257 0.00304 0.00402 0.00554 0.00604 0.00673 0.00796 0.00919 0.00956 0.01080 0.01183 0.01343 0.01390 0.01572 0.01792 0.01840 0.01961 0.02141 0.02155 0.02156 0.02157 0.02158 0.02159 0.02163 0.02167 0.02204 0.02209 0.02258 0.02284 0.02309 0.02319 0.02487 0.02560 0.02721 0.02824 0.04414 0.04496 0.04643 0.04963 0.05392 0.05431 0.05458 0.05571 0.05655 0.05719 0.05813 0.05866 0.05912 0.05997 0.06030 0.06080 0.06117 0.06154 0.06199 0.06432 0.06743 0.07175 0.07958 0.08902 0.09046 0.09089 0.09141 0.09288 0.09317 0.09779 0.11032 0.11115 0.11158 0.11267 0.12002 0.12487 0.12870 0.13238 0.13429 0.13532 0.13759 0.14153 0.14838 0.15510 0.15950 0.15989 0.15994 0.16001 0.16002 0.16002 0.16011 0.16050 0.16371 0.16886 0.17540 0.18946 0.20184 0.21075 0.21356 0.21897 0.22005 0.22048 0.22115 0.22195 0.22458 0.22819 0.23077 0.23525 0.24006 0.24256 0.24509 0.24995 0.25649 0.25797 0.26951 0.27979 0.28541 0.28639 0.29653 0.30268 0.30668 0.31621 0.32149 0.32685 0.33444 0.33515 0.33770 0.33813 0.33861 0.33908 0.33941 0.34004 0.34041 0.34088 0.34093 0.34153 0.34168 0.34211 0.34256 0.34300 0.34388 0.34426 0.34482 0.34528 0.34751 0.34840 0.35152 0.35200 0.35265 0.35273 0.35284 0.35297 0.35376 0.35477 0.35632 0.35899 0.36234 0.36869 0.39032 0.40270 0.41725 0.42225 0.42254 0.42470 0.42635 0.43011 0.43460 0.44185 0.44899 0.46377 0.46502 0.46590 0.47830 0.48172 0.48779 0.49070 0.51217 0.56017 RFO step: Lambda=-4.06717361D-09. 1 2 0.00066424 0.00000019 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.45357 2.77280 2.76544 2.77070 2.78118 2.76983 1.87658 2.81472 2.81398 2.82394 2.80403 2.80405 2.80014 2.90285 2.11432 2.08460 2.90287 2.11393 2.08314 2.08833 2.11799 2.11643 2.08942 2.90764 2.90577 2.12010 2.90080 2.11221 2.08844 2.67856 2.67435 2.67424 2.68032 2.09878 2.10386 2.66700 2.06974 2.67109 2.07260 2.67273 2.07370 2.66609 2.07010 2.66169 2.06739 2.65942 2.06718 2.66995 2.07088 2.67539 2.07111 2.07068 2.87590 2.10113 2.10446 2.09890 2.10296 2.89017 2.10155 2.10118 2.09775 2.08422 1.96682 1.97268 1.85283 1.89864 1.95121 1.97789 1.91802 1.97725 1.96163 1.92973 1.93380 1.90788 1.89997 1.90665 1.88507 1.92409 1.93799 1.90774 1.90001 1.90657 1.88684 1.93282 1.90896 1.94102 1.90045 1.89826 1.88120 1.93535 1.94853 1.89570 1.89409 1.90365 1.88546 1.93536 1.95341 1.92478 1.90749 1.87345 1.86638 1.95501 1.96392 1.89477 1.90473 1.87315 1.86800 2.11558 2.09432 2.07215 2.09519 2.11289 2.07457 1.85398 1.93284 1.92071 1.91413 1.95124 1.89130 2.11219 2.07265 2.09812 2.11516 2.09060 2.07742 2.10760 2.08584 2.08974 2.10387 2.08030 2.09893 2.07223 2.10978 2.10118 2.06893 2.11095 2.10330 2.09506 2.09250 2.09562 2.09913 2.09100 2.09305 2.07845 2.07904 2.12568 2.08611 2.09834 2.09874 1.88887 1.93522 1.92016 1.90994 1.91827 1.89149 1.89201 1.92848 1.91567 1.90620 1.92417 1.89741 1.84018 1.92003 1.92879 1.92633 1.94232 1.90563 1.93478 1.93648 1.85153 1.90656 1.92994 1.90398 -3.11391 -1.03663 1.05411 2.99238 0.89745 -1.19467 3.02420 0.93592 -1.15640 3.04574 0.96875 -1.13681 0.86579 -1.25587 2.96167 1.02973 -1.07840 3.12932 -3.05602 1.11903 -0.95643 -1.03033 1.07685 -3.12622 3.07098 -1.10502 0.97510 1.09166 -3.05652 -0.98109 -3.03827 -0.90326 1.17217 0.98979 3.08432 -1.12307 -3.08305 -0.98852 1.08727 -0.99530 1.11913 -3.08688 3.06878 -1.09998 0.97719 1.35663 -0.79701 -2.86128 -2.73945 1.39010 -0.67417 -1.02114 -3.12074 1.11684 1.10702 -0.99259 -3.03819 -3.12146 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00034 0.00031 0.00032 0.00059 0.00063 0.00062 -0.00007 -0.00008 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00007 -0.00005 0.00001 0.00002 0.00001 0.00003 0.00005 0.00004 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00007 -0.00008 -0.00009 -0.00005 -0.00006 -0.00007 -0.00002 0.00001 0.00001 -0.00007 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00006 0.00007 0.00007 0.00005 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00016 0.00017 0.00015 0.00017 0.00015 0.00016 -0.00005 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 0.00012 0.00013 0.00012 0.00012 0.00013 0.00011 0.00013 0.00014 0.00013 3.45358 2.77279 2.76540 2.77067 2.78117 2.76983 1.87659 2.81472 2.81399 2.82395 2.80403 2.80405 2.80014 2.90286 2.11432 2.08460 2.90287 2.11393 2.08314 2.08833 2.11799 2.11644 2.08942 2.90764 2.90577 2.12009 2.90080 2.11222 2.08844 2.67855 2.67436 2.67424 2.68032 2.09877 2.10386 2.66701 2.06974 2.67109 2.07260 2.67273 2.07370 2.66610 2.07010 2.66169 2.06739 2.65943 2.06718 2.66995 2.07088 2.67540 2.07111 2.07068 2.87592 2.10114 2.10446 2.09890 2.10296 2.89019 2.10154 2.10118 2.09776 2.08421 1.96679 1.97268 1.85282 1.89863 1.95123 1.97790 1.91802 1.97723 1.96160 1.92973 1.93380 1.90790 1.89997 1.90665 1.88507 1.92409 1.93798 1.90776 1.90002 1.90656 1.88683 1.93283 1.90896 1.94102 1.90047 1.89822 1.88121 1.93535 1.94854 1.89569 1.89409 1.90364 1.88547 1.93537 1.95340 1.92479 1.90748 1.87346 1.86637 1.95503 1.96390 1.89477 1.90476 1.87311 1.86800 2.11557 2.09433 2.07215 2.09518 2.11289 2.07457 1.85397 1.93286 1.92068 1.91410 1.95128 1.89131 2.11220 2.07264 2.09813 2.11515 2.09060 2.07742 2.10760 2.08585 2.08973 2.10387 2.08031 2.09892 2.07223 2.10978 2.10118 2.06893 2.11094 2.10330 2.09506 2.09250 2.09562 2.09913 2.09100 2.09305 2.07845 2.07904 2.12568 2.08611 2.09834 2.09874 1.88887 1.93523 1.92017 1.90990 1.91828 1.89148 1.89201 1.92849 1.91569 1.90620 1.92417 1.89739 1.84016 1.92004 1.92879 1.92633 1.94232 1.90565 1.93478 1.93649 1.85153 1.90656 1.92994 1.90397 -3.11357 -1.03632 1.05442 2.99297 0.89808 -1.19406 3.02413 0.93585 -1.15648 3.04568 0.96870 -1.13688 0.86573 -1.25594 2.96162 1.02974 -1.07838 3.12933 -3.05599 1.11908 -0.95639 -1.03035 1.07684 -3.12623 3.07093 -1.10506 0.97505 1.09159 -3.05660 -0.98118 -3.03832 -0.90332 1.17210 0.98977 3.08433 -1.12306 -3.08312 -0.98856 1.08723 -0.99528 1.11915 -3.08686 3.06884 -1.09991 0.97726 1.35668 -0.79700 -2.86126 -2.73943 1.39008 -0.67419 -1.02113 -3.12076 1.11684 1.10702 -0.99261 -3.03821 -3.12147 1.06209 -0.98351 1.02764 -1.11859 3.11445 -1.10215 3.03482 0.98467 3.12424 0.97802 -1.07213 0.63477 -2.55867 -1.52674 1.56302 2.73827 -0.45516 2.27728 -0.89974 -1.85507 1.25110 0.16764 -3.00938 3.07347 0.98395 -1.11428 -1.02309 -3.11262 1.07234 0.99542 -1.09411 3.09085 3.08823 -0.07593 -0.00216 3.11686 -3.08489 0.05133 0.00615 -3.14082 3.10184 -0.04393 -0.00510 3.13232 -3.10732 0.04790 -0.00074 -3.12871 -0.00445 3.13768 -3.12314 0.01898 -0.00337 3.14149 -3.13963 0.00523 0.00489 -3.14097 -3.13252 0.00480 0.00681 -3.13891 3.13463 -0.01109 -3.14042 0.00740 0.00064 -3.13473 -3.13890 -0.00354 -0.00056 3.13481 0.00121 3.14117 -3.13611 0.00385 -0.00701 3.13621 3.13871 -0.00125 -1.39792 0.70428 2.78797 0.71276 2.81496 -1.38454 2.78793 -1.39306 0.69063 -1.05534 1.08381 -3.10381 1.01745 -3.12658 -1.03102 3.13614 -1.00790 1.08766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.003481 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110714e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 26 27 27 28 28 28 29 29 24 15 26 27 28 29 60 7 8 11 9 10 12 9 30 31 10 32 33 34 35 36 37 13 14 38 15 39 40 16 17 18 19 41 42 20 43 21 44 22 45 23 46 24 47 24 48 25 49 25 50 51 27 52 53 54 55 29 56 57 58 59 1.8276 1.4673 1.4634 1.4662 1.4717 1.4657 0.993 1.4895 1.4891 1.4944 1.4838 1.4838 1.4818 1.5361 1.1189 1.1031 1.5361 1.1186 1.1023 1.1051 1.1208 1.12 1.1057 1.5387 1.5377 1.1219 1.535 1.1177 1.1052 1.4174 1.4152 1.4151 1.4184 1.1106 1.1133 1.4113 1.0953 1.4135 1.0968 1.4143 1.0974 1.4108 1.0955 1.4085 1.094 1.4073 1.0939 1.4129 1.0959 1.4158 1.096 1.0958 1.5219 1.1119 1.1136 1.1107 1.1128 1.5294 1.1121 1.1119 1.1101 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 15 27 29 7 7 8 9 9 10 5 5 5 9 9 30 5 5 5 10 10 32 6 6 6 7 7 34 6 6 6 8 8 36 5 5 5 13 13 14 6 6 6 15 15 39 11 11 16 11 11 18 2 2 2 12 12 41 13 13 20 13 13 21 14 14 22 14 14 23 16 16 24 17 17 24 18 18 25 19 19 25 1 1 20 22 22 23 2 2 2 27 27 52 3 3 3 26 26 54 3 3 3 29 29 56 4 4 4 28 28 58 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 28 60 8 11 11 10 12 12 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 13 14 38 14 38 38 15 39 40 39 40 40 16 17 17 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109.4313 109.9088 108.3742 108.4044 110.4937 109.7598 109.217 110.2471 108.7134 105.4344 110.0096 110.5113 110.3706 111.2865 109.1848 110.8549 110.9521 106.0851 109.238 110.5772 109.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 26 26 26 15 15 15 28 28 28 27 27 27 60 60 60 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 14 14 38 38 5 5 13 13 38 38 6 6 6 39 39 39 40 40 40 11 11 17 17 11 11 16 16 11 11 19 19 11 11 18 18 13 13 43 43 13 13 44 44 14 14 45 45 14 14 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 2 2 2 52 52 52 53 53 53 3 3 3 56 56 56 57 57 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 15 15 15 26 26 26 27 27 27 28 28 28 29 29 29 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 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 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 12 41 42 27 52 53 26 54 55 29 56 57 28 58 59 9 30 31 9 30 31 10 32 33 10 32 33 13 14 38 13 14 38 7 34 35 7 34 35 8 36 37 8 36 37 15 39 40 15 39 40 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 16 17 16 17 16 17 18 19 18 19 18 19 2 41 42 2 41 42 2 41 42 20 43 20 43 21 44 21 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 25 49 25 49 25 50 25 50 1 21 1 21 1 20 1 20 23 51 23 51 22 51 22 51 3 54 55 3 54 55 3 54 55 4 58 59 4 58 59 4 58 -178.4139 -59.3947 60.3958 171.4507 51.4203 -68.4498 173.2738 53.6244 -66.257 174.5081 55.5052 -65.1344 49.6064 -71.9563 169.6915 58.9993 -61.7879 179.297 -175.097 64.1158 -54.7993 -59.0337 61.6989 -179.1192 175.9544 -63.313 55.8689 62.5473 -175.1255 -56.2122 -174.0801 -51.753 67.1603 56.7109 176.7185 -64.3474 -176.6457 -56.638 62.2961 -57.0263 64.1216 -176.8653 175.8279 -63.0242 55.9889 77.7293 -45.6654 -163.9391 -156.9586 79.6467 -38.627 -58.5067 -178.8053 63.9902 63.4274 -56.8712 -174.0757 -178.8466 60.8548 -56.3497 58.8787 -64.0903 178.4452 -63.1491 173.8819 56.4174 179.0047 56.0357 -61.4288 36.3692 -146.6009 -87.4764 89.5535 156.8898 -26.0803 130.4695 -51.5611 -106.2964 71.6731 9.5961 -172.4344 176.0999 56.3794 -63.8398 -58.6165 -178.3371 61.4438 57.0356 -62.685 177.0959 176.9429 -4.3495 -0.1238 178.5837 -176.7511 2.94 0.3523 -179.9566 177.7212 -2.5175 -0.2927 179.4686 -178.0349 2.746 -0.0418 -179.261 -0.255 179.7762 -178.9438 1.0874 -0.1932 179.9933 -179.8866 0.2999 0.2804 -179.9647 -179.4803 0.2745 0.3896 -179.8462 179.6003 -0.6354 -179.9338 0.4234 0.0351 -179.6077 -179.8451 -0.2025 -0.0308 179.6119 0.0687 179.9757 -179.6857 0.2213 -0.4013 179.6917 179.8348 -0.0722 -80.0923 40.3541 159.7419 40.8413 161.2877 -79.3245 159.7405 -79.813 39.5747 -60.4733 62.0905 -177.8421 58.289 -179.1472 -59.0798 179.6797 -57.7565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.7106999999997 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1.8877 1.2778 0.9568 2.4722 -164.4428 -172.2459 -174.6134 -6.7169 14.9209 2.4548 5.9912 -1.8119 -4.1794 -6.7169 14.9209 2.4548 418.8353 148.0067 -11.0712 115.3111 219.5399 104.7565 -16.4838 35.1470 -14.3638 -35.0446 -23716.5602 -5502.4042 -798.2918 364.5094 985.7283 -737.2642 134.5515 8.8475 54.6505 -4866.5968 -4600.9207 -983.1486 -266.0711 -56.1897 -128.1878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.7106999999997 AuxInfo=1/0/N:25,22,23,18,19,16,17,20,21,9,10,7,8,12,29,15,28,26,27,14,13,24,11,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3/rA:60ClOOONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s11;s2s12;s13;s13;s14;s14;s16;s17;s18;s19;s1s20s21;s22s23;s2;s3s26;s3;s4s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s26;s27;s27;s28;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2346669 0.0415286 0.0366644 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= 317 318 319 319 319 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T 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= 28920 NPrTT= 144617 LenC2= 20294 LenP2D= 60516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 7.09D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 308 310 310 312 312 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1687.97047543515 -1688.09370381007 -0.123228374921 -1688.40865794468 -0.314954134607 -1688.42490726803 -0.016249323347 -1688.44755504366 -0.022647775636 -1688.45025991370 -0.002704870034 -1688.45035084470 -0.000090931008 -1688.45036854479 -0.000017700082 -1688.45014993958 0.000218605208 -1688.45016937124 -0.000019431663 -1688.45016718976 0.000002181477 -1688.45016993821 -0.000002748451 -1688.45016995762 -0.000000019407 -1688.45016995881 -0.000000001188 -1688.45016995903 -0.000000000216 -1688.45016995902 0.000000000002 -1688.45016996 16 1.683240675234e+03 -9.471976646995e+03 3.342915054888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411790 IEndB= 411790 NGot= 939524096 MDV= 939258907 LenX= 939258907 LenY= 939128866 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. 7.42691931e-01 5.02720764e-01 3.76431978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021800501 -0.040847761 0.008858891 0.010706832 0.023486188 0.019117163 -0.012713707 0.015621582 -0.017780446 0.001503518 -0.017229903 -0.025498824 -0.000659607 -0.001274260 0.013547472 0.003477142 -0.001623862 -0.006262610 0.014634193 0.000475831 0.018690011 0.016274987 0.004382992 0.004730119 -0.011831476 0.000764755 -0.014181533 -0.005095865 -0.001442364 -0.010862164 -0.010797978 0.003665616 -0.006987868 0.008252277 -0.000115391 -0.006549861 0.017179782 0.039833481 -0.004912215 0.026927794 -0.031403893 -0.007428131 -0.003199003 0.001541646 -0.000397413 -0.010764427 -0.011778260 0.016763713 -0.006572240 -0.016294517 -0.009058686 -0.013380481 0.007604095 -0.010301476 -0.003457049 0.013295356 0.023863734 -0.007290755 -0.001161006 0.012857825 0.002594502 -0.011466777 -0.012010822 -0.010176254 0.003602676 -0.008372845 0.000290760 0.005681285 0.010036957 0.014111417 0.026539216 -0.005855791 -0.007721832 0.011533997 0.004068556 0.014304006 -0.000777970 -0.002773570 -0.011646629 -0.003066519 0.002006700 0.011430919 0.007674526 -0.004310724 -0.006528201 0.001614120 0.011039578 0.001649041 -0.001296784 -0.012572621 -0.008618124 -0.001594549 -0.000072318 0.002168642 -0.000339256 -0.013066889 -0.009461438 0.000546772 0.003797890 0.006871544 -0.002641468 -0.001910944 -0.002346173 -0.000886000 0.013423314 -0.002799040 0.001394640 0.013548314 0.004504190 0.003758308 -0.002765534 -0.000051121 -0.001007624 -0.014906755 0.000311152 -0.001611583 0.014116267 0.001904889 0.003981748 -0.003766392 -0.004231637 -0.000672399 -0.010950226 -0.010406593 -0.009747812 0.000870869 0.001344024 0.008325219 0.000033195 0.003509401 0.002464221 -0.004330869 0.000949133 -0.004574532 -0.005712336 0.007255735 -0.006273924 -0.001912171 -0.003784753 -0.002953529 0.003854011 -0.001080887 -0.005868172 -0.002066102 -0.004954382 0.002581776 -0.003955145 0.000943213 0.003406117 0.006058119 -0.003809467 0.005551769 0.001585481 0.002639432 -0.004190208 -0.010830978 -0.002934138 -0.012902346 0.002808274 -0.002148115 -0.003192840 0.012410934 0.004676794 -0.012346746 -0.000781434 0.010800326 -0.007581673 -0.000054118 0.003086484 0.001466417 0.012801411 -0.007532445 0.006199048 0.011066050 0.008304360 0.000328619 0.013210669 0.005187829 0.010841911 -0.011965705 0.040847761 0.010349081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1688.49974178668 -1688.49975198127 -0.000010194591 -1688.49975167157 0.000000309702 -1688.49975213864 -0.000000467073 -1688.49975214028 -0.000000001643 -1688.49975214172 -0.000000001441 -1688.49975214175 -0.000000000030 -1688.49975214181 -0.000000000062 -1688.49975214 8 1.681037410634e+03 -9.352621615741e+03 3.284266568249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411790 IEndB= 411790 NGot= 939524096 MDV= 939258907 LenX= 939258907 LenY= 939128866 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700209 -18.769220 -18.761419 -18.746021 -13.997819 -13.990647 -9.966744 -9.951093 -9.948974 -9.946413 -9.945359 -9.939874 -9.939707 -9.923286 -9.921467 -9.920494 -9.919938 -9.919065 -9.918387 -9.918231 -9.917776 -9.917578 -9.915922 -9.913649 -9.910318 -9.909495 -9.909194 -9.909126 -9.905688 -9.179233 -7.004923 -6.991304 -6.990979 -0.944787 -0.930263 -0.910341 -0.863460 -0.829921 -0.807551 -0.779642 -0.761726 -0.715703 -0.707777 -0.692364 -0.689552 -0.677788 -0.676535 -0.669779 -0.649963 -0.621753 -0.587776 -0.578482 -0.565704 -0.557590 -0.548079 -0.543958 -0.540584 -0.536956 -0.519547 -0.492880 -0.468813 -0.465674 -0.458573 -0.455722 -0.447061 -0.442200 -0.428523 -0.426987 -0.418657 -0.415840 -0.414948 -0.409792 -0.404407 -0.403940 -0.397277 -0.393356 -0.388592 -0.384771 -0.376100 -0.375750 -0.368042 -0.367659 -0.363686 -0.352725 -0.352202 -0.347027 -0.343158 -0.340746 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0.352315 0.359168 0.360309 0.364188 0.367262 0.370280 0.375028 0.381219 0.383836 0.389647 0.392357 0.396129 0.400814 0.405072 0.409035 0.411931 0.418767 0.419131 0.422801 0.432243 0.441778 0.443024 0.448907 0.457314 0.462424 0.468396 0.478125 0.484915 0.487926 0.496903 0.499081 0.518391 0.522577 0.525893 0.528769 0.544181 0.563641 0.566355 0.571225 0.594663 0.606891 0.612201 0.620575 0.622452 0.626708 0.634502 0.640428 0.648210 0.662071 0.681928 0.692698 0.700003 0.708693 0.713288 0.723198 0.737852 0.752625 0.760700 0.778423 0.783785 0.788868 0.805357 0.818710 0.837371 0.849378 0.855278 0.861830 0.870396 0.878002 0.883279 0.884567 0.893580 0.900094 0.908070 0.908434 0.917837 0.922168 0.934473 0.942496 0.951238 0.955837 0.965907 0.968046 0.974478 0.978176 0.994074 0.996543 1.013907 1.025120 1.029607 1.031509 1.037145 1.044047 1.050749 1.066972 1.072742 1.085433 1.089745 1.092744 1.100421 1.105938 1.115349 1.118689 1.139902 1.147223 1.154752 1.166339 1.181559 1.191636 1.197457 1.201891 1.205464 1.225017 1.235521 1.258439 1.274132 1.290120 1.296149 1.320128 1.352736 1.369235 1.387535 1.399582 1.475388 1.510276 1.538301 1.570223 1.638702 1.655129 1.748215 1.774941 5.877770 5.908655 5.913612 8.808190 22.293425 22.376110 22.458085 22.496742 22.511031 22.521903 22.546499 22.556233 22.561170 22.569729 22.571246 22.590193 22.603145 22.621392 22.630644 22.651308 22.658127 22.680520 22.690121 22.692651 22.707043 22.765268 22.795456 31.541014 31.565982 41.486419 41.521128 41.537770 217.709606 137.016901 29.118223 29.117931 29.119256 22.048710 22.049337 15.956615 15.958626 15.958464 15.958823 15.957306 15.959266 15.958695 15.954411 15.954724 15.954562 15.957318 15.954429 15.956791 15.957502 15.954567 15.957355 15.956798 15.954083 15.955713 15.955495 15.956284 15.954782 15.954174 21.398076 20.479152 20.497474 20.497489 2.401169 2.489254 2.601588 1.646522 1.751811 1.898594 1.535898 2.192801 1.615082 1.666944 1.481653 1.601504 1.616292 1.647154 1.844792 1.724049 1.756191 1.599333 1.519482 1.444799 1.656053 1.470705 1.534765 1.525027 1.530612 1.393068 1.288929 1.076603 1.197265 1.280011 1.274091 1.308560 1.420178 1.188558 1.378845 1.313074 1.289640 1.386564 1.248322 1.338658 1.192170 1.356335 1.384490 1.206639 1.285942 1.238576 1.306102 1.405069 1.522684 1.305147 1.378063 1.297648 1.220470 1.254407 1.437143 1.423446 1.393844 1.259976 1.280091 1.330945 1.148062 1.378967 1.458612 1.635450 1.527739 1.842330 1.982546 2.071296 2.373475 2.068240 1.135831 1.273804 1.240977 2.115941 1.526264 2.226818 2.216633 1.664927 1.677831 1.467636 1.372830 1.408320 1.531859 2.645362 1.852153 1.772607 1.502629 1.310250 1.396822 1.489176 1.236303 1.346539 1.271507 1.269497 1.556555 1.435865 1.745578 1.324799 1.497570 1.320430 1.261449 1.182016 1.252686 1.385303 1.349645 1.484290 1.353240 1.268926 1.366697 1.270589 1.237203 1.224918 1.494343 1.454846 1.507743 1.283538 1.338084 1.528382 1.339856 1.465336 1.486483 1.551208 1.282567 1.362067 1.359466 1.442660 1.374339 1.398848 1.544700 1.526348 1.456790 1.210853 1.184615 1.402029 1.590560 1.132145 1.479361 1.579163 1.479049 1.359832 1.635280 1.352513 1.246901 1.408161 1.352581 1.393657 1.738185 1.341610 1.364406 1.492272 1.614483 1.867685 1.572517 1.741015 1.988637 1.774249 1.524760 1.660117 1.798758 1.714889 1.852853 1.871069 1.906607 2.015379 1.659900 1.860710 1.869819 1.861576 2.115652 1.744042 2.053100 1.838372 2.025048 1.872944 1.837874 1.859106 2.009422 1.876618 2.064934 2.204205 1.861566 1.793032 1.771635 2.395378 2.058491 2.007633 2.086176 2.063470 2.155865 1.933789 2.318872 2.229209 2.003529 2.198217 1.978613 2.353194 2.312391 1.969159 2.016627 1.798795 1.909069 1.944447 2.296175 2.510909 2.861983 2.833656 2.282876 1.979125 2.833187 2.531564 2.489232 2.246345 2.251032 2.721442 2.620291 2.482742 2.507410 2.653517 2.479921 2.297302 2.447291 2.684986 2.477059 2.862615 2.735416 2.682012 2.616667 2.778042 2.589672 2.699599 2.753155 2.678682 2.854478 2.731169 2.763512 2.790691 2.726065 2.779600 2.935754 2.907772 2.798073 2.845265 2.890168 2.843865 2.926068 2.898709 2.933167 2.920825 2.593605 2.860288 2.930952 2.707759 2.889967 2.741549 2.955316 2.793512 3.000708 2.905342 3.072034 2.954387 2.922589 2.841198 2.655017 2.631410 2.732354 2.767087 2.709610 2.766294 2.802777 2.652029 2.797454 2.807362 2.661413 2.758317 2.719290 2.870105 2.847591 2.942843 2.994040 2.876371 2.876278 2.779645 2.890713 2.832959 2.865843 2.939364 3.051249 3.009001 3.241936 3.756554 4.726758 4.013904 5.151297 5.048220 16.519527 16.515756 16.580499 34.859210 57.407920 57.404833 57.402909 57.405700 57.409428 57.409677 57.403266 57.406291 57.401943 57.407556 57.387743 57.411553 57.383256 57.380321 57.395468 57.386030 57.395327 57.393760 57.392049 57.396483 57.398079 57.383354 57.387185 80.072797 80.071441 105.853068 105.848103 105.845888 561.917613 1.681037410634D+03 PT26765S Fri Jun 2 14:44:59 2017 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 0.74381 1.22405 0.97427 1.00996 1.08673 0.92203 1.79844 1.78814 1.80254 0.22766 0.22799 0.22711 0.86883 0.74326 0.92349 0.86945 0.63129 0.93883 1.13227 0.85946 0.93759 0.90382 1.01306 1.15534 1.28678 0.18330 0.33761 0.43438 1.13230 0.85943 0.94113 0.90296 1.05380 1.13231 1.26337 0.21906 0.30342 0.41860 1.13231 0.85952 0.94456 0.90417 1.32278 1.13531 1.00300 0.49761 0.37979 0.25225 1.15936 0.83080 0.82894 0.78106 0.90431 0.91276 1.21298 0.06949 0.01750 0.36275 1.15937 0.83086 0.83255 0.74425 0.90653 0.90569 1.21552 0.05655 0.01961 0.37743 1.17425 0.81408 0.73079 0.63133 0.87524 0.86208 0.92673 0.07039 0.11351 0.19209 1.17424 0.81411 0.72997 0.64078 0.88090 0.86426 0.92235 0.05783 0.12215 0.18339 1.17426 0.81409 0.72888 0.63875 0.87949 0.85887 0.92316 0.08789 0.11086 0.19516 1.17428 0.81412 0.73208 0.62093 0.87474 0.85154 0.92953 0.08691 0.12163 0.20777 1.17426 0.81382 0.72372 0.69341 0.82757 0.89648 0.91778 0.00951 0.04101 0.23088 1.17427 0.81413 0.73498 0.60996 0.82013 0.91918 0.92475 0.05877 0.12845 0.19109 1.17431 0.81377 0.75443 0.37302 0.83347 0.89714 0.89589 0.08668 -0.11815 -0.22650 1.17432 0.81378 0.75464 0.39215 0.86197 0.85675 0.90620 -0.00972 -0.00812 -0.18667 1.17433 0.81411 0.74752 0.59726 0.75584 0.93658 0.93165 0.02689 0.13494 0.17651 1.17432 0.81392 0.75437 0.53649 0.81697 0.92576 0.90301 0.14994 0.11644 0.18338 1.17432 0.81394 0.75221 0.52811 0.82932 0.91186 0.90690 0.20907 0.07660 0.23255 1.17431 0.81399 0.75031 0.53871 0.86366 0.87268 0.91428 0.14255 0.14980 0.23562 1.17430 0.81394 0.74922 0.53601 0.87407 0.87087 0.90878 0.21210 0.10681 0.18623 1.17434 0.81401 0.75104 0.51986 0.83638 0.90021 0.89850 0.20997 -0.02897 0.14835 1.17434 0.81403 0.75026 0.51646 0.82123 0.93132 0.88448 0.11971 0.15136 0.05845 1.17438 0.81409 0.75509 0.51662 0.86196 0.86323 0.90019 0.18976 0.09755 0.06699 1.17437 0.81407 0.75361 0.52364 0.85031 0.86763 0.90866 0.07738 0.11884 0.16688 1.17436 0.81397 0.75156 0.62462 0.84726 0.82582 0.93169 0.16006 -0.01634 0.07789 1.17438 0.81412 0.75471 0.52348 0.85903 0.87606 0.89218 0.14797 0.18192 0.02826 1.17433 0.81412 0.74782 0.58354 0.85902 0.81691 0.95021 0.05429 0.09369 0.16740 1.17433 0.81413 0.74820 0.58215 0.89283 0.80659 0.92601 0.08204 0.07765 0.15701 1.17433 0.81417 0.75085 0.56411 0.77219 0.93021 0.92446 0.04082 0.10113 0.14189 1.17433 0.81422 0.74845 0.59190 0.95863 0.93296 0.73045 0.18719 0.17503 0.02584 0.51957 0.29446 0.51946 0.24437 0.51801 0.28067 0.51948 0.23794 0.52277 0.27101 0.51819 0.28631 0.51850 0.28778 0.51931 0.26616 0.52093 0.27809 0.51846 0.29241 0.51740 0.24231 0.52005 0.27463 0.52832 0.27104 0.51942 0.20999 0.52031 0.22005 0.52068 0.23054 0.51750 0.18172 0.51682 0.23179 0.51696 0.23078 0.52105 0.24865 0.52169 0.24616 0.52064 0.24719 0.51869 0.27807 0.52135 0.30662 0.51966 0.28792 0.52080 0.29989 0.51944 0.28599 0.52054 0.30379 0.52009 0.27294 0.52277 0.29771 0.50153 0.15393 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Cl 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.007893 -0.243612 -0.226381 -0.431289 -0.079956 -0.048361 -0.390499 -0.389981 -0.411420 -0.413525 -0.328428 -0.375694 0.515928 0.444700 -0.295628 -0.374594 -0.434863 -0.455898 -0.432335 -0.223686 -0.221640 -0.239850 -0.255404 -0.190890 -0.252113 -0.261317 -0.260944 -0.214177 -0.339001 0.185977 0.236163 0.201322 0.242581 0.206224 0.195507 0.193723 0.214534 0.200980 0.189131 0.240289 0.205328 0.200638 0.270584 0.259648 0.248780 0.300785 0.251392 0.252264 0.230303 0.232153 0.232169 0.203242 0.172031 0.192418 0.179312 0.194568 0.175676 0.206973 0.179523 0.344535 0.00000 -13.99065 -9.96674 -9.95109 -9.94897 -9.94641 -9.94536 -9.93987 -9.93971 -9.92329 -9.92147 -9.92049 -9.91994 -9.91906 -9.91839 -9.91823 -9.91778 -9.91758 -9.91592 -9.91365 -9.91032 -9.90949 -9.90919 -9.90913 -9.90569 -9.17923 -7.00492 -6.99130 -6.99098 -0.94479 -0.93026 -0.91034 -0.86346 -0.82992 -0.80755 -0.77964 -0.76173 -0.71570 -0.70778 -0.69236 -0.68955 -0.67779 -0.67653 -0.66978 -0.64996 -0.62175 -0.58778 -0.57848 -0.56570 -0.55759 -0.54808 -0.54396 -0.54058 -0.53696 -0.51955 -0.49288 -0.46881 -0.46567 -0.45857 -0.45572 -0.44706 -0.44220 -0.42852 -0.42699 -0.41866 -0.41584 -0.41495 -0.40979 -0.40441 -0.40394 -0.39728 -0.39336 -0.38859 -0.38477 -0.37610 -0.37575 -0.36804 -0.36766 -0.36369 -0.35272 -0.35220 -0.34703 -0.34316 -0.34075 -0.33137 -0.32505 -0.31990 -0.31562 -0.31335 -0.30827 -0.30249 -0.29886 -0.29276 -0.29051 -0.28065 -0.27807 -0.26970 -0.26649 -0.26580 -0.23914 -0.22943 -0.22913 -0.21579 -0.21188 -0.20830 -0.20296 -0.17709 -0.16710 -0.05597 -0.05259 -0.03906 -0.03189 -0.01289 0.03674 0.04783 0.07344 0.07807 0.08077 0.08345 0.08513 0.08862 0.08950 0.09424 0.09643 0.10103 0.10364 0.10976 0.11147 0.11567 0.12412 0.12692 0.13041 0.13250 0.13460 0.13651 0.13972 0.14075 0.14226 0.14648 0.14915 0.15415 0.15614 0.15883 0.16101 0.16618 0.17145 0.17260 0.17444 0.18088 0.18352 0.18595 0.18853 0.19082 0.19086 0.19655 0.19868 0.20116 0.20562 0.21104 0.21277 0.21485 0.21625 0.22078 0.22414 0.22914 0.23738 0.24172 0.25135 0.25677 0.26967 0.27100 0.27150 0.27700 0.28484 0.28803 0.28965 0.29764 0.29780 0.30330 0.30704 0.30855 0.31587 0.32153 0.32459 0.32914 0.33290 0.33598 0.33674 0.34160 0.34562 0.34811 0.34969 0.35232 0.35917 0.36031 0.36419 0.36726 0.37028 0.37503 0.38122 0.38384 0.38965 0.39236 0.39613 0.40081 0.40507 0.40903 0.41193 0.41877 0.41913 0.42280 0.43224 0.44178 0.44302 0.44891 0.45731 0.46242 0.46840 0.47812 0.48492 0.48793 0.49690 0.49908 0.51839 0.52258 0.52589 0.52877 0.54418 0.56364 0.56636 0.57122 0.59466 0.60689 0.61220 0.62057 0.62245 0.62671 0.63450 0.64043 0.64821 0.66207 0.68193 0.69270 0.70000 0.70869 0.71329 0.72320 0.73785 0.75262 0.76070 0.77842 0.78379 0.78887 0.80536 0.81871 0.83737 0.84938 0.85528 0.86183 0.87040 0.87800 0.88328 0.88457 0.89358 0.90009 0.90807 0.90843 0.91784 0.92217 0.93447 0.94250 0.95124 0.95584 0.96591 0.96805 0.97448 0.97818 0.99407 0.99654 1.01391 1.02512 1.02961 1.03151 1.03715 1.04405 1.05075 1.06697 1.07274 1.08543 1.08975 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 0.74383 1.22403 0.97454 1.01046 1.08693 0.92778 1.79496 1.79112 1.80150 0.22821 0.22850 0.22748 0.82096 0.77218 0.90662 0.82807 0.75602 0.94119 1.13239 0.85938 0.94399 0.91811 0.96427 1.25771 1.18893 0.18001 0.41635 0.41128 1.13238 0.85941 0.94200 0.91645 1.11591 1.08800 1.20793 0.31336 0.29151 0.43021 1.13237 0.85950 0.94740 0.90654 1.16451 1.25327 1.01642 0.40803 0.46044 0.30054 1.15945 0.83078 0.82895 0.80954 0.89204 0.90798 1.19615 0.09361 0.03437 0.39064 1.15940 0.83089 0.83073 0.75234 0.90170 0.89995 1.20797 0.06787 0.03226 0.39783 1.17430 0.81412 0.72988 0.64897 0.88065 0.85013 0.90995 0.06121 0.12046 0.18929 1.17430 0.81412 0.73002 0.64989 0.86853 0.85343 0.91890 0.05365 0.11960 0.18465 1.17432 0.81413 0.73084 0.63536 0.86741 0.84849 0.91878 0.07545 0.12045 0.19612 1.17433 0.81415 0.73173 0.63106 0.87918 0.83965 0.91295 0.10922 0.11396 0.18446 1.17434 0.81390 0.72224 0.71171 0.81217 0.88420 0.90831 0.03268 0.04837 0.20989 1.17432 0.81416 0.73383 0.62776 0.80889 0.93574 0.89250 0.04912 0.15024 0.16479 1.17440 0.81388 0.75349 0.42103 0.84376 0.83351 0.90275 0.02641 0.01918 -0.25635 1.17441 0.81386 0.75298 0.42092 0.80719 0.85184 0.91976 0.11871 -0.04487 -0.28081 1.17443 0.81414 0.74736 0.60401 0.74576 0.94060 0.89299 0.03289 0.16350 0.15329 1.17437 0.81399 0.75148 0.55546 0.85929 0.84532 0.91184 0.17844 0.12443 0.14312 1.17438 0.81403 0.75147 0.56028 0.84301 0.84667 0.92456 0.14508 0.15124 0.21951 1.17439 0.81403 0.75131 0.55670 0.80778 0.87617 0.92966 0.20260 0.12896 0.21061 1.17437 0.81399 0.75125 0.55314 0.80648 0.88344 0.92682 0.19368 0.09856 0.14775 1.17437 0.81406 0.75132 0.53402 0.83862 0.85477 0.92498 0.06680 0.12183 0.14982 1.17438 0.81408 0.75246 0.52525 0.86450 0.85404 0.89847 0.19233 0.12462 0.00847 1.17442 0.81414 0.75506 0.52445 0.80118 0.87560 0.92674 0.20109 0.10825 0.04314 1.17441 0.81411 0.75436 0.53210 0.79648 0.87299 0.93513 0.17193 0.06511 0.12468 1.17452 0.81398 0.75052 0.65610 0.81797 0.78231 0.92855 0.10150 0.08689 0.00174 1.17442 0.81416 0.75500 0.54096 0.80489 0.88711 0.90985 0.21290 0.16468 -0.02056 1.17440 0.81417 0.74671 0.60129 0.80076 0.88490 0.90637 0.03084 0.13580 0.14533 1.17441 0.81417 0.74737 0.60453 0.89892 0.76744 0.92297 0.09990 0.06064 0.15539 1.17443 0.81420 0.74941 0.59031 0.78618 0.90458 0.89367 0.08370 0.09721 0.15330 1.17440 0.81424 0.74464 0.60589 0.95870 0.90197 0.72858 0.21207 0.11798 0.06249 0.50996 0.29468 0.51540 0.25453 0.51024 0.29741 0.51480 0.25177 0.51703 0.28349 0.50906 0.30333 0.50972 0.30537 0.51560 0.27344 0.51246 0.28743 0.51086 0.29625 0.51369 0.26330 0.51312 0.27825 0.51701 0.29734 0.51179 0.21979 0.51515 0.25100 0.51643 0.25536 0.51477 0.24174 0.51203 0.23542 0.51180 0.23594 0.51610 0.25862 0.51611 0.25833 0.51577 0.25540 0.51037 0.28928 0.51286 0.30573 0.51011 0.28081 0.51297 0.30196 0.51212 0.28570 0.51226 0.29416 0.51220 0.28316 0.51494 0.27833 0.48197 0.16827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Cl 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.064380 -0.272424 -0.297163 -0.449025 -0.143498 -0.080948 -0.378963 -0.367096 -0.381370 -0.390701 -0.317808 -0.351355 0.467929 0.466016 -0.268969 -0.357725 -0.430235 -0.452208 -0.349475 -0.230581 -0.208593 -0.224069 -0.241301 -0.114086 -0.243423 -0.240580 -0.245727 -0.246992 -0.320968 0.195361 0.230074 0.192355 0.233428 0.199479 0.187612 0.184911 0.210961 0.200113 0.192888 0.223016 0.208635 0.185649 0.268424 0.233842 0.228204 0.243487 0.252549 0.252261 0.225286 0.225566 0.228838 0.200344 0.181411 0.209077 0.185064 0.202181 0.193574 0.204638 0.206726 0.349763 0.00000 3.65498972e-02 -8.19696390e-02 2.66285033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0929 -0.2083 0.6768 0.7142 -215.8708 -179.6558 -171.9174 -33.1556 27.9622 6.1392 -26.7228 9.4922 17.2306 -33.1556 27.9622 6.1392 -100.7326 133.2027 -26.9161 60.3469 -33.4442 166.5308 -25.6374 24.4952 -4.8749 25.3099 -34624.0768 -5202.7067 -956.5427 -2884.8167 2872.1062 -1370.4147 318.5333 23.8421 263.5659 -5829.4249 -5082.5452 -985.7305 613.6516 124.1141 -357.6134 0 -1688.4997521 3.905E-9 4.918E-6 -19.8677559,7.0572015,12.8105544,-24.6504025,20.7892148,4.5643256 C01 [X(C23H31Cl1N2O3)] 0.0365499 -0.0819696 0.266285 @ -0.000003630 0.000003979 0.000000633 0.000004976 -0.000014216 -0.000005644 -0.000001449 -0.000007846 -0.000000867 0.000007175 -0.000003605 -0.000006468 0.000000752 0.000002423 0.000001151 -0.000002287 0.000002667 -0.000001760 -0.000007707 0.000000006 0.000001283 0.000001937 0.000002565 0.000000934 0.000010859 -0.000000494 -0.000003278 0.000004298 -0.000002724 0.000005787 -0.000001054 -0.000001340 -0.000000903 -0.000001131 -0.000001662 -0.000003624 0.000002045 0.000006869 0.000005434 -0.000003898 0.000007396 0.000005913 0.000005786 0.000002742 -0.000003458 -0.000000035 0.000004679 -0.000000360 -0.000007395 0.000001522 -0.000000683 0.000002123 -0.000000487 0.000001854 0.000007326 -0.000003845 -0.000001327 -0.000004107 0.000000509 -0.000000395 -0.000001393 0.000007275 -0.000001821 0.000002203 0.000007653 0.000005309 0.000002461 0.000005886 0.000007279 -0.000000828 0.000002135 0.000004651 0.000001474 0.000003499 0.000003989 -0.000026117 -0.000001397 0.000002912 0.000016951 0.000010285 -0.000008175 -0.000004365 -0.000023435 0.000005011 0.000003254 -0.000000635 -0.000004846 -0.000000130 0.000002685 -0.000000232 -0.000001098 0.000000402 -0.000000697 -0.000001033 0.000001688 0.000000339 0.000003129 0.000002432 0.000002485 -0.000002060 0.000000122 -0.000000894 -0.000004218 -0.000001125 -0.000000009 0.000000896 -0.000000832 0.000001958 0.000002138 -0.000000159 -0.000000842 -0.000001559 0.000006369 0.000003173 -0.000004370 -0.000001909 0.000001654 0.000005176 -0.000003115 -0.000002190 -0.000004188 -0.000001905 -0.000001074 0.000001455 -0.000005345 0.000000462 0.000001359 0.000002044 -0.000000200 -0.000001880 0.000004827 0.000000556 -0.000000092 0.000005625 0.000002716 -0.000001397 0.000001592 0.000004989 -0.000000570 0.000001398 0.000000642 -0.000002551 0.000005441 0.000000351 0.000001277 0.000005215 0.000004836 0.000003303 0.000002167 0.000004839 0.000003419 0.000004484 0.000006517 0.000004415 -0.000000456 -0.000007639 -0.000002375 -0.000000821 -0.000007515 0.000000749 -0.000007939 -0.000002546 -0.000002731 -0.000007445 -0.000001642 -0.000001445 -0.000002923 -0.000004633 -0.000000790 -0.000005942 -0.000004343 0.000002122 -0.000004070 0.000000540 -0.000000003 -0.000006019 -0.000005015 -0.000005172 -0.000006890 -0.000005116 387.7106999999997 AuxInfo=1/0/N:25,22,23,18,19,16,17,20,21,9,10,7,8,12,29,15,28,26,27,14,13,24,11,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3/rA:60ClOOONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s11;s2s12;s13;s13;s14;s14;s16;s17;s18;s19;s1s20s21;s22s23;s2;s3s26;s3;s4s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s26;s27;s27;s28;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000063345 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H31ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.7106999999997 0 1 AuxInfo=1/0/N:25,22,23,18,19,16,17,20,21,9,10,7,8,12,29,15,28,26,27,14,13,24,11,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3/rA:60ClOOONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s11;s2s12;s13;s13;s14;s14;s16;s17;s18;s19;s1s20s21;s22s23;s2;s3s26;s3;s4s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s26;s27;s27;s28;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7679.inp" -scrdir="/scratch/" chk=000063345-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 000063345 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000446 0.000090 0.064751 0.022325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.778111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2698.8178752832 360 832 360 112 112 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C23H31ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.7106999999997 AuxInfo=1/0/N:25,22,23,18,19,16,17,20,21,9,10,7,8,12,29,15,28,26,27,14,13,24,11,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,20.3,21.3,22.3/rA:60ClOOONNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s6;s11;s11;s2s12;s13;s13;s14;s14;s16;s17;s18;s19;s1s20s21;s22s23;s2;s3s26;s3;s4s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s26;s27;s27;s28;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2346668 0.0415286 0.0366644 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= 28920 NPrTT= 144617 LenC2= 20294 LenP2D= 60516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 7.09D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 309 309 311 312 313 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1688.08122358614 -1688.19130109854 -0.110077512393 -1688.46568949852 -0.274388399986 -1688.47663732474 -0.010947826214 -1688.49676173979 -0.020124415059 -1688.49922544738 -0.002463707589 -1688.49935718801 -0.000131740626 -1688.49937505750 -0.000017869488 -1688.49948855573 -0.000113498235 -1688.49950640838 -0.000017852645 -1688.49950313556 0.000003272815 -1688.49950709352 -0.000003957957 -1688.49950717912 -0.000000085601 -1688.49950718037 -0.000000001252 -1688.49950718051 -0.000000000142 -1688.49950718053 -0.000000000015 -1688.49950718 16 1.681038647923e+03 -9.352623370578e+03 3.284267340191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412390 IEndB= 412390 NGot= 939524096 MDV= 939258307 LenX= 939258307 LenY= 939128266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523132 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 4.00D+02 9.31D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 9.26D+01 2.01D+00. 180 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 4.72D-01 8.91D-02. 180 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 3.26D-04 2.60D-03. 110 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 6.03D-08 1.55D-05. 11 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 4.91D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 2.06D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 847 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.753 -15.002 297.048 9.422 5.055 233.370 429.233 -27.747 486.535 24.232 27.609 485.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9279S Fri Jun 2 15:23:54 2017 -100.70020 -18.76921 -18.76142 -18.74601 -13.99779 -13.99062 -9.96673 -9.95110 -9.94898 -9.94640 -9.94535 -9.93986 -9.93971 -9.92326 -9.92146 -9.92049 -9.91992 -9.91906 -9.91837 -9.91822 -9.91776 -9.91758 -9.91591 -9.91364 -9.91032 -9.90950 -9.90920 -9.90913 -9.90568 -9.17922 -7.00491 -6.99129 -6.99097 -0.94478 -0.93026 -0.91033 -0.86344 -0.82992 -0.80754 -0.77964 -0.76171 -0.71570 -0.70778 -0.69236 -0.68955 -0.67779 -0.67653 -0.66978 -0.64996 -0.62175 -0.58777 -0.57848 -0.56570 -0.55759 -0.54808 -0.54396 -0.54058 -0.53696 -0.51954 -0.49287 -0.46880 -0.46565 -0.45857 -0.45572 -0.44706 -0.44220 -0.42852 -0.42698 -0.41865 -0.41583 -0.41494 -0.40979 -0.40441 -0.40394 -0.39727 -0.39336 -0.38859 -0.38477 -0.37610 -0.37575 -0.36804 -0.36766 -0.36369 -0.35272 -0.35220 -0.34702 -0.34316 -0.34074 -0.33137 -0.32505 -0.31990 -0.31562 -0.31336 -0.30827 -0.30249 -0.29887 -0.29276 -0.29050 -0.28064 -0.27807 -0.26970 -0.26648 -0.26580 -0.23913 -0.22943 -0.22912 -0.21579 -0.21188 -0.20829 -0.20296 -0.17708 -0.16710 -0.05596 -0.05259 -0.03906 -0.03189 -0.01289 0.03675 0.04784 0.07344 0.07808 0.08077 0.08345 0.08514 0.08863 0.08951 0.09425 0.09644 0.10104 0.10364 0.10977 0.11148 0.11568 0.12414 0.12693 0.13042 0.13250 0.13460 0.13651 0.13973 0.14077 0.14226 0.14647 0.14916 0.15416 0.15615 0.15883 0.16101 0.16618 0.17145 0.17261 0.17444 0.18089 0.18352 0.18596 0.18855 0.19083 0.19086 0.19656 0.19868 0.20116 0.20562 0.21105 0.21277 0.21485 0.21625 0.22079 0.22415 0.22915 0.23739 0.24173 0.25141 0.25678 0.26968 0.27100 0.27151 0.27700 0.28487 0.28801 0.28966 0.29764 0.29780 0.30329 0.30706 0.30854 0.31588 0.32155 0.32461 0.32916 0.33291 0.33600 0.33677 0.34161 0.34562 0.34811 0.34970 0.35232 0.35921 0.36032 0.36420 0.36727 0.37029 0.37505 0.38124 0.38388 0.38966 0.39237 0.39615 0.40083 0.40508 0.40904 0.41195 0.41877 0.41914 0.42281 0.43224 0.44179 0.44304 0.44892 0.45735 0.46243 0.46841 0.47814 0.48493 0.48793 0.49696 0.49908 0.51840 0.52259 0.52592 0.52880 0.54416 0.56364 0.56635 0.57124 0.59471 0.60692 0.61222 0.62059 0.62245 0.62672 0.63454 0.64045 0.64822 0.66207 0.68195 0.69275 0.70004 0.70873 0.71333 0.72320 0.73786 0.75263 0.76073 0.77845 0.78384 0.78893 0.80537 0.81879 0.83742 0.84944 0.85530 0.86187 0.87040 0.87801 0.88328 0.88459 0.89361 0.90010 0.90808 0.90844 0.91785 0.92217 0.93447 0.94252 0.95125 0.95584 0.96594 0.96807 0.97448 0.97820 0.99408 0.99653 1.01392 1.02513 1.02965 1.03152 1.03715 1.04405 1.05078 1.06698 1.07274 1.08546 1.08973 1.09274 1.10041 1.10594 1.11533 1.11869 1.13991 1.14724 1.15476 1.16635 1.18154 1.19164 1.19746 1.20189 1.20546 1.22503 1.23550 1.25845 1.27414 1.29012 1.29614 1.32014 1.35275 1.36925 1.38753 1.39957 1.47537 1.51028 1.53831 1.57020 1.63872 1.65513 1.74823 1.77493 5.87776 5.90874 5.91361 8.80821 22.29343 22.37611 22.45809 22.49675 22.51104 22.52191 22.54650 22.55623 22.56117 22.56974 22.57125 22.59021 22.60315 22.62140 22.63065 22.65131 22.65813 22.68053 22.69013 22.69266 22.70706 22.76527 22.79546 31.54104 31.56601 41.48643 41.52113 41.53777 217.70962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Cl 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.064386 -0.272431 -0.297247 -0.449022 -0.143197 -0.080771 -0.379403 -0.366774 -0.380839 -0.391234 -0.317945 -0.351568 0.468047 0.465913 -0.268992 -0.357616 -0.430185 -0.452190 -0.349224 -0.230656 -0.208660 -0.224094 -0.241298 -0.114049 -0.243404 -0.240630 -0.245711 -0.246727 -0.320924 0.195383 0.230139 0.192220 0.233349 0.199383 0.187471 0.184940 0.211070 0.200100 0.192910 0.223089 0.208642 0.185675 0.268415 0.233784 0.228201 0.243376 0.252573 0.252253 0.225285 0.225554 0.228811 0.200364 0.181416 0.209096 0.185064 0.202111 0.193492 0.204620 0.206692 0.349742 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 Cl 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 -0.064386 -0.272431 -0.297247 -0.099280 -0.143197 -0.080771 0.046118 0.058795 0.006015 0.004776 -0.117845 0.064431 0.468047 0.465913 0.125325 -0.089201 -0.196401 -0.223988 -0.105848 0.021917 0.043593 0.001191 -0.015743 -0.114049 -0.014594 0.141150 0.148449 0.148875 0.090387 0.00000 -2.88464021e-02 -1.20649222e-01 -2.52289128e-01 3.17753221e+02 -1.50022092e+01 2.97048250e+02 9.42166970e+00 5.05513765e+00 2.33370060e+02 -17.9343 -10.1687 -8.4310 -5.5151 -0.0020 -0.0014 -0.0009 1.8341 10.7094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9642 -9.4842 10.6056 14.4257 23.9537 30.9398 41.8911 45.4891 60.0668 63.7383 70.4484 73.8849 89.7548 105.5226 130.5046 137.6746 154.2668 175.7137 191.0691 200.0124 213.6341 227.6284 231.3498 257.5864 282.5476 303.6159 314.7425 322.9332 331.2134 344.9896 356.8841 391.6922 402.8083 411.7525 416.7760 425.8386 464.4148 475.6637 489.9413 500.8975 507.1755 536.3316 553.7490 611.8331 618.6354 620.9080 639.8854 671.8166 701.6910 718.2523 758.6893 768.6007 785.3799 802.5882 810.2682 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