Gaussian 09 GINC-KIMIK2019 CBGUSER 000239618 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.69389999999976 0 1 AuxInfo=1/0/N:16,15,13,11,9,7,5,6,8,10,26,25,12,24,23,14,21,19,20,17,22,18,1,4,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:56ClO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s15;s4;s2s17;s18;s1s17;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14859.inp" -scrdir="/scratch/" chk=000239618.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239618 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 23 23 24 24 25 25 26 20 18 22 14 17 49 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 45 46 16 47 48 50 51 52 18 20 19 21 23 22 22 24 25 53 26 54 26 55 56 1.7129 1.213 1.2134 1.4869 1.3668 1.0209 1.5347 1.5347 1.1072 1.1072 1.5347 1.1073 1.1073 1.5347 1.1071 1.1071 1.5345 1.1074 1.1074 1.5347 1.1071 1.1071 1.5348 1.1081 1.1081 1.5345 1.1071 1.1071 1.5336 1.1087 1.1087 1.5353 1.1069 1.1069 1.1172 1.1172 1.5271 1.1076 1.1076 1.0957 1.0959 1.0959 1.529 1.3733 1.4849 1.4053 1.4021 1.4612 1.5069 1.3968 1.3996 1.0941 1.4012 1.0956 1.3965 1.0902 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 17 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 4 4 4 12 12 45 13 13 13 16 16 47 15 15 15 50 50 51 4 4 18 2 2 17 18 18 21 1 1 17 19 19 22 3 3 20 19 19 25 21 21 26 23 23 26 24 24 25 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 49 49 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 12 45 46 45 46 46 16 47 48 47 48 48 50 51 52 51 52 52 18 20 20 17 19 19 21 23 23 17 22 22 22 24 24 20 21 21 25 53 53 26 54 54 26 55 55 25 56 56 124.452 116.4458 119.1022 111.4034 109.9196 109.9204 109.8293 109.8304 105.7847 111.3822 109.8227 109.8237 109.9427 109.9425 105.7749 111.4202 109.9011 109.9024 109.8423 109.842 105.7787 111.2989 109.8004 109.8002 109.9961 109.9965 105.8026 111.4354 109.8975 109.8977 109.8405 109.8389 105.7757 111.2397 109.8108 109.8104 110.0196 110.0199 105.7975 111.4311 109.8755 109.8741 109.8609 109.8597 105.7849 110.3608 109.6755 109.6755 110.4869 110.4872 106.0648 111.4921 109.9693 109.9707 109.7714 109.772 105.7031 109.9334 109.5807 109.5819 110.9269 110.9294 105.8041 111.714 109.862 109.8611 109.7019 109.7019 105.8303 111.1869 111.6171 111.6172 107.4123 107.412 107.3651 119.1369 121.9556 118.9075 120.7282 122.204 117.0678 121.6982 118.4802 119.8216 120.7009 113.8739 125.4251 121.0569 119.9508 118.9923 123.3014 120.8541 115.8445 120.0235 119.4463 120.5302 120.0559 119.1677 120.7764 120.039 119.7915 120.1695 120.1093 119.7384 120.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 49 49 49 14 14 49 49 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 13 13 13 47 47 47 48 48 48 4 4 20 20 4 4 18 18 2 2 17 17 18 18 23 23 18 18 21 21 1 1 17 17 19 19 24 24 19 19 22 22 19 19 53 53 21 21 54 54 23 23 55 55 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 14 14 14 14 14 14 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 45 46 12 45 46 18 20 18 20 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 4 45 46 4 45 46 4 45 46 16 47 48 16 47 48 16 47 48 50 51 52 50 51 52 50 51 52 2 19 2 19 1 22 1 22 21 23 21 23 22 24 22 24 25 53 25 53 3 21 3 21 3 20 3 20 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 56 -179.9945 57.8474 -57.8326 -0.0119 -122.1701 122.15 -0.0165 179.9889 -179.9986 0.0068 -179.9877 57.973 -57.948 58.0356 -64.0036 -179.9246 -58.0092 179.9516 64.0306 179.9819 -58.0266 57.9898 -57.9893 64.0022 -179.9814 57.9512 179.9428 -64.0409 -179.9999 57.9643 -57.9638 -58.0301 179.9342 64.0061 58.0291 -64.0067 -179.9348 179.999 58.002 -58.0059 57.9735 -64.0235 179.9686 -57.9739 -179.971 64.0211 179.9963 57.9632 -57.9706 -58.0814 179.8855 63.9517 58.074 -63.9591 -179.8929 -179.9767 -57.9718 58.0209 -57.9467 64.0582 -179.9491 57.9942 179.9991 -64.0082 179.9987 58.0496 -58.0518 -58.0895 179.9614 63.8601 58.0872 -63.8619 -179.9633 179.9828 -58.0199 57.984 57.9695 179.9667 -64.0294 -58.0065 63.9908 179.9947 -179.9882 -58.6326 58.6532 -58.5192 62.8364 -179.8778 58.5426 179.8982 -62.816 -179.9893 -58.0051 58.0271 57.8993 179.8834 -64.0843 -57.8758 64.1084 -179.8593 179.9975 -60.0805 60.0758 57.9213 177.8433 -62.0004 -57.9274 61.9946 -177.8491 0.0068 -179.9945 -179.9985 0.0003 0.0006 -179.9978 -179.994 0.0076 179.9902 -0.0073 -0.0085 179.994 0.0093 -179.9931 -179.9933 0.0043 179.995 -0.0045 -0.0025 179.998 -0.005 179.9944 179.9936 -0.007 179.9977 -0.0017 0.0 -179.9994 -0.0025 179.9982 179.9952 -0.0041 -0.0012 179.9984 179.9984 -0.0021 -0.0011 179.9989 179.9981 -0.0019 0.003 -179.997 -179.9966 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 120930 LenC2= 15274 LenP2D= 46265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.43D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00304 0.00307 0.00307 0.00307 0.00309 0.00309 0.00317 0.00320 0.00385 0.00407 0.00450 0.00742 0.01128 0.01186 0.01516 0.01676 0.01778 0.01808 0.01886 0.01937 0.02077 0.02090 0.02095 0.02105 0.02111 0.02119 0.03405 0.03405 0.03409 0.03413 0.03421 0.03424 0.03459 0.03477 0.03551 0.03917 0.04243 0.04375 0.04574 0.04767 0.04769 0.04771 0.04773 0.04773 0.04780 0.04804 0.04812 0.04836 0.04895 0.05379 0.05482 0.05562 0.08200 0.08343 0.08405 0.08407 0.08417 0.08426 0.08437 0.08441 0.08443 0.08457 0.08867 0.12115 0.12224 0.12256 0.12268 0.12276 0.12278 0.12284 0.12289 0.12290 0.12311 0.12462 0.15185 0.15959 0.15995 0.16000 0.16000 0.16001 0.16014 0.16023 0.17495 0.21694 0.21887 0.21903 0.21908 0.21908 0.21910 0.21911 0.21911 0.22000 0.22044 0.22287 0.22591 0.23098 0.23957 0.24333 0.24540 0.24999 0.25004 0.25036 0.25279 0.28169 0.28947 0.28969 0.28993 0.28994 0.28996 0.28999 0.29007 0.29014 0.29079 0.29443 0.29718 0.30731 0.31293 0.31792 0.31885 0.32730 0.32744 0.32809 0.32814 0.32851 0.32856 0.32879 0.32880 0.32887 0.32892 0.32894 0.32902 0.32903 0.32906 0.32908 0.32909 0.32915 0.32924 0.32940 0.33041 0.33446 0.34041 0.34136 0.34165 0.34178 0.34345 0.34684 0.34758 0.34877 0.35173 0.40191 0.41588 0.44127 0.44596 0.45113 0.45766 0.45841 0.46782 0.51532 0.59023 0.81656 0.98359 RFO step: Lambda=-4.30829822D-07. 1 2 3 0.00146484 0.00000147 0.00000000 0.00000080 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 3.45257 2.40166 2.41189 2.79903 2.58981 1.94069 2.92027 2.92010 2.09812 2.09812 2.91989 2.09779 2.09799 2.92036 2.09803 2.09820 2.92010 2.09779 2.09777 2.92041 2.09819 2.09818 2.91885 2.09654 2.09678 2.92045 2.09820 2.09834 2.91252 2.09720 2.09729 2.92127 2.09827 2.09830 2.08826 2.08879 2.91803 2.09635 2.09639 2.08950 2.09106 2.09111 2.85865 2.64917 2.81283 2.68714 2.67892 2.74970 2.84769 2.66904 2.66385 2.06823 2.66870 2.06785 2.67808 2.06917 2.06986 2.26914 2.01774 1.99621 1.97908 1.90737 1.90625 1.90679 1.90615 1.85404 1.97542 1.90748 1.90623 1.90864 1.90756 1.85462 1.97723 1.90779 1.90719 1.90712 1.90641 1.85406 1.97665 1.90581 1.90695 1.90674 1.90853 1.85522 1.97933 1.90707 1.90639 1.90674 1.90639 1.85372 1.96917 1.90841 1.90635 1.91086 1.90907 1.85657 1.97836 1.90732 1.90698 1.90680 1.90642 1.85384 1.95628 1.90650 1.90770 1.91028 1.91339 1.86756 1.97889 1.90781 1.90821 1.90544 1.90573 1.85358 1.90455 1.91981 1.92204 1.92960 1.93233 1.85526 1.97225 1.90517 1.90480 1.91187 1.91181 1.85419 1.94716 1.93666 1.93695 1.88131 1.88125 1.87771 2.09421 2.12184 2.06714 2.10318 2.12347 2.05653 2.11416 2.07579 2.09324 2.05844 2.03133 2.19340 2.11713 2.09031 2.07574 2.15733 2.10793 2.01791 2.09574 2.06750 2.11994 2.09628 2.06046 2.12645 2.09283 2.09523 2.09513 2.09796 2.09194 2.09328 3.09745 0.97782 -1.06133 -0.02846 -2.14809 2.09594 0.02126 -3.12285 -3.13586 0.00322 -3.13733 1.01420 -1.00798 1.01415 -1.11750 -3.13968 -1.00728 -3.13893 1.12207 3.13515 -1.01688 1.00534 -1.01601 1.11514 3.13736 1.00504 3.13619 -1.12477 3.13097 1.00213 -1.02025 -1.02122 3.13313 1.11075 1.00236 -1.12648 3.13433 -3.13942 1.01218 -1.00878 1.01224 -1.11934 -3.14031 -1.00917 -3.14075 1.12147 -3.13403 1.01824 -1.00687 -1.00571 -3.13663 1.12145 1.01807 -1.11285 -3.13796 3.13788 -1.01413 1.00744 -1.01355 1.11763 3.13920 1.00724 3.13842 -1.12319 3.12604 1.00582 -1.03215 -1.02760 3.13537 1.09739 1.00042 -1.11980 3.12541 -3.14020 -1.01005 1.01217 1.01152 -3.14152 -1.11930 -1.00946 1.12069 -3.14027 -3.12859 -1.01492 1.03643 -1.01055 1.10313 -3.12871 1.03286 -3.13665 -1.08530 3.13930 -1.01193 1.00767 1.00783 3.13979 -1.12380 -1.01170 1.12027 3.13986 -3.14105 -1.04291 1.04388 1.01394 3.11207 -1.08432 -1.01335 1.08478 -3.11161 0.01435 -3.12941 -3.12481 0.01462 -0.00348 3.13280 3.13564 -0.01127 3.13116 -0.01080 -0.00824 3.13298 -0.00217 3.14053 3.13980 -0.00069 -3.14010 0.00086 0.00112 -3.14110 0.00025 3.13723 -3.13610 0.00088 -3.13992 0.00614 0.00057 -3.13655 -0.00021 3.14131 -3.14073 0.00079 -0.00065 3.14061 -3.14159 -0.00033 0.00069 -3.14113 -3.14083 0.00054 -0.00026 3.14156 -3.14152 0.00030 0.00008 0.00002 0.00001 0.00005 -0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00009 -0.00019 -0.00012 -0.00009 -0.00006 -0.00015 -0.00009 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0.00004 -0.00005 0.00004 0.00005 -0.00004 0.00006 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00014 0.00017 0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00004 -0.00005 0.00002 -0.00003 -0.00005 0.00001 -0.00003 -0.00005 0.00002 -0.00005 -0.00004 0.00002 -0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00000 -0.00003 -0.00005 0.00014 -0.00002 -0.00005 0.00001 -0.00005 -0.00004 0.00008 0.00005 -0.00001 -0.00003 -0.00004 -0.00009 -0.00009 -0.00009 -0.00021 -0.00018 -0.00030 -0.00006 -0.00010 -0.00047 -0.00026 -0.00003 -0.00013 0.00000 -0.00014 0.00001 -0.00011 -0.00004 -0.00003 -0.00007 0.00009 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00007 0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00007 -0.00003 0.00003 0.00001 0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00003 0.00005 0.00000 -0.00007 -0.00002 -0.00003 0.00005 0.00002 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0.00000 0.00005 0.00004 0.00010 0.00004 0.00007 0.00013 0.00007 0.00002 0.00008 0.00001 0.00013 0.00012 0.00006 0.00010 0.00009 0.00002 0.00006 0.00006 -0.00001 0.00025 0.00027 0.00023 0.00019 0.00020 0.00017 0.00026 0.00027 0.00024 0.00007 0.00020 0.00002 0.00012 0.00025 0.00006 0.00008 0.00021 0.00002 0.00014 0.00014 0.00015 0.00011 0.00011 0.00012 0.00015 0.00015 0.00016 0.00002 0.00006 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00008 0.00002 -0.00086 -0.00038 -0.00096 -0.00048 -0.00025 -0.00017 -0.00015 -0.00007 0.00082 0.00084 0.00034 0.00035 0.00034 0.00011 0.00033 0.00010 -0.00011 -0.00005 -0.00010 -0.00004 -0.00115 0.00080 -0.00122 0.00073 0.00104 -0.00085 0.00126 -0.00062 -0.00004 0.00005 -0.00026 -0.00017 0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00003 -0.00011 -0.00006 0.00001 -0.00003 0.00001 -0.00003 0.00022 -0.00006 -0.00013 0.00008 -0.00013 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00007 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00009 -0.00004 -0.00003 0.00001 -0.00005 0.00014 -0.00006 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00008 -0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00005 -0.00010 0.00006 -0.00003 -0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00008 -0.00009 -0.00002 0.00008 -0.00006 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00008 -0.00008 0.00009 -0.00008 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0.00001 0.00002 0.00002 0.00000 -0.00007 0.00005 -0.00004 0.00005 0.00002 -0.00004 -0.00007 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00007 0.00000 0.00003 -0.00002 0.00004 0.00000 -0.00006 0.00000 -0.00001 0.00003 0.00005 -0.00001 -0.00007 0.00006 -0.00008 0.00007 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00007 0.00009 0.00009 -0.00007 0.00003 -0.00013 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00004 -0.00006 0.00022 -0.00003 -0.00003 0.00003 -0.00009 -0.00011 0.00000 0.00000 0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00019 -0.00002 -0.00017 -0.00005 -0.00009 0.00014 -0.00012 0.00009 0.00003 -0.00042 0.00021 0.00020 0.00001 -0.00003 0.00002 0.00014 -0.00007 -0.00006 -0.00002 -0.00005 0.00007 -0.00001 -0.00004 0.00005 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00004 -0.00224 -0.00240 -0.00223 -0.00143 -0.00159 -0.00143 0.00200 0.00137 0.00121 0.00058 0.00048 0.00044 0.00051 0.00044 0.00040 0.00047 0.00051 0.00047 0.00053 0.00030 0.00035 0.00028 0.00034 0.00039 0.00031 0.00027 0.00032 0.00024 0.00062 0.00055 0.00060 0.00062 0.00055 0.00061 0.00054 0.00047 0.00053 0.00048 0.00041 0.00048 0.00041 0.00034 0.00041 0.00048 0.00041 0.00049 0.00033 0.00035 0.00042 0.00040 0.00042 0.00049 0.00035 0.00037 0.00045 0.00013 0.00018 0.00012 0.00016 0.00021 0.00015 0.00010 0.00015 0.00009 0.00094 0.00079 0.00078 0.00088 0.00072 0.00072 0.00081 0.00066 0.00065 0.00019 0.00020 0.00015 0.00014 0.00015 0.00010 0.00021 0.00022 0.00017 -0.00009 0.00003 -0.00014 0.00009 0.00022 0.00005 0.00002 0.00015 -0.00002 0.00014 0.00011 0.00012 0.00010 0.00007 0.00007 0.00014 0.00011 0.00012 -0.00018 -0.00014 -0.00018 -0.00017 -0.00012 -0.00017 -0.00012 -0.00008 -0.00012 -0.00053 -0.00015 0.00008 0.00046 -0.00022 -0.00020 -0.00084 -0.00082 0.00014 0.00025 -0.00025 -0.00014 0.00033 0.00024 0.00022 0.00013 -0.00023 -0.00006 -0.00012 0.00005 -0.00103 0.00089 -0.00105 0.00087 0.00127 -0.00059 0.00135 -0.00051 -0.00008 -0.00002 -0.00016 -0.00010 0.00006 0.00009 -0.00012 -0.00009 0.00002 0.00005 -0.00004 -0.00002 -0.00001 -0.00004 -0.00004 -0.00007 3.45300 2.40173 2.41194 2.79912 2.58963 1.94074 2.92029 2.92012 2.09808 2.09808 2.91991 2.09776 2.09795 2.92037 2.09802 2.09815 2.92012 2.09776 2.09774 2.92043 2.09816 2.09814 2.91891 2.09651 2.09675 2.92044 2.09819 2.09830 2.91264 2.09716 2.09726 2.92128 2.09824 2.09827 2.08828 2.08886 2.91800 2.09633 2.09636 2.08944 2.09099 2.09103 2.85846 2.64890 2.81248 2.68706 2.67884 2.74918 2.84758 2.66895 2.66374 2.06823 2.66860 2.06787 2.67797 2.06913 2.06983 2.26902 2.01789 1.99618 1.97909 1.90738 1.90627 1.90681 1.90614 1.85397 1.97547 1.90744 1.90628 1.90866 1.90752 1.85456 1.97727 1.90782 1.90717 1.90711 1.90642 1.85400 1.97665 1.90584 1.90694 1.90678 1.90853 1.85517 1.97933 1.90706 1.90641 1.90680 1.90638 1.85365 1.96923 1.90834 1.90642 1.91085 1.90907 1.85651 1.97837 1.90734 1.90699 1.90682 1.90641 1.85377 1.95637 1.90658 1.90763 1.91030 1.91326 1.86755 1.97887 1.90786 1.90819 1.90543 1.90577 1.85352 1.90477 1.91978 1.92201 1.92963 1.93224 1.85515 1.97225 1.90517 1.90486 1.91184 1.91179 1.85417 1.94717 1.93670 1.93691 1.88132 1.88127 1.87768 2.09440 2.12181 2.06696 2.10314 2.12338 2.05667 2.11404 2.07588 2.09326 2.05803 2.03154 2.19361 2.11714 2.09029 2.07576 2.15747 2.10786 2.01785 2.09572 2.06746 2.12000 2.09628 2.06041 2.12650 2.09283 2.09526 2.09509 2.09799 2.09195 2.09325 3.09521 0.97543 -1.06356 -0.02990 -2.14968 2.09451 0.02326 -3.12147 -3.13465 0.00380 -3.13685 1.01465 -1.00747 1.01459 -1.11710 -3.13921 -1.00678 -3.13847 1.12260 3.13545 -1.01653 1.00561 -1.01568 1.11553 3.13767 1.00531 3.13651 -1.12453 3.13158 1.00267 -1.01965 -1.02060 3.13368 1.11136 1.00290 -1.12601 3.13485 -3.13894 1.01259 -1.00830 1.01265 -1.11900 -3.13990 -1.00869 -3.14034 1.12195 -3.13370 1.01859 -1.00645 -1.00531 -3.13621 1.12194 1.01842 -1.11248 -3.13751 3.13800 -1.01396 1.00756 -1.01339 1.11784 3.13935 1.00734 3.13857 -1.12310 3.12698 1.00661 -1.03137 -1.02672 3.13609 1.09811 1.00122 -1.11915 3.12606 -3.14002 -1.00986 1.01232 1.01166 -3.14137 -1.11919 -1.00925 1.12091 -3.14010 -3.12869 -1.01489 1.03629 -1.01045 1.10334 -3.12866 1.03289 -3.13650 -1.08532 3.13944 -1.01181 1.00779 1.00793 3.13986 -1.12372 -1.01155 1.12038 3.13999 -3.14123 -1.04305 1.04370 1.01377 3.11195 -1.08449 -1.01347 1.08471 -3.11173 0.01382 -3.12956 -3.12473 0.01508 -0.00370 3.13260 3.13480 -0.01209 3.13130 -0.01055 -0.00849 3.13284 -0.00184 3.14077 3.14001 -0.00056 -3.14034 0.00080 0.00100 -3.14105 -0.00078 3.13812 -3.13716 0.00174 -3.13865 0.00555 0.00193 -3.13705 -0.00029 3.14129 -3.14089 0.00069 -0.00058 3.14070 3.14148 -0.00042 0.00071 -3.14108 -3.14087 0.00052 -0.00027 3.14152 -3.14156 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000026 0.006976 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.159973e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 23 23 24 24 25 25 26 20 18 22 14 17 49 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 45 46 16 47 48 50 51 52 18 20 19 21 23 22 22 24 25 53 26 54 26 55 56 1.827 1.2709 1.2763 1.4812 1.3705 1.027 1.5453 1.5452 1.1103 1.1103 1.5451 1.1101 1.1102 1.5454 1.1102 1.1103 1.5452 1.1101 1.1101 1.5454 1.1103 1.1103 1.5446 1.1094 1.1096 1.5454 1.1103 1.1104 1.5412 1.1098 1.1098 1.5459 1.1104 1.1104 1.1051 1.1053 1.5442 1.1093 1.1094 1.1057 1.1065 1.1066 1.5127 1.4019 1.4885 1.422 1.4176 1.4551 1.5069 1.4124 1.4096 1.0945 1.4122 1.0943 1.4172 1.095 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 14 17 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 4 4 4 12 12 45 13 13 13 16 16 47 15 15 15 50 50 51 4 4 18 2 2 17 18 18 21 1 1 17 19 19 22 3 3 20 19 19 25 21 21 26 23 23 26 24 24 25 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 49 49 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 12 45 46 45 46 46 16 47 48 47 48 48 50 51 52 51 52 52 18 20 20 17 19 19 21 23 23 17 22 22 22 24 24 20 21 21 25 53 53 26 54 54 26 55 55 25 56 56 130.0121 115.6082 114.3744 113.393 109.2844 109.2201 109.2511 109.2141 106.2285 113.183 109.2905 109.2187 109.3571 109.2949 106.2621 113.2871 109.3081 109.274 109.2697 109.2293 106.2299 113.2535 109.1949 109.2604 109.2482 109.3509 106.2965 113.4071 109.2669 109.228 109.2483 109.2284 106.2104 112.8252 109.3441 109.2259 109.4842 109.3816 106.3736 113.3515 109.2813 109.2618 109.2516 109.2296 106.2172 112.0866 109.2342 109.3032 109.4508 109.6292 107.0031 113.3821 109.3094 109.3323 109.1737 109.1903 106.2022 109.1227 109.9971 110.1247 110.5582 110.7143 106.2986 113.0016 109.158 109.1373 109.5418 109.5385 106.2375 111.564 110.9626 110.979 107.791 107.7879 107.5847 119.9893 121.5723 118.4382 120.5035 121.6657 117.8307 121.1324 118.9339 119.9336 117.9401 116.3866 125.6727 121.3027 119.7662 118.9311 123.6058 120.7757 115.6179 120.0773 118.4593 121.4634 120.1081 118.0554 121.8365 119.9105 120.0476 120.0419 120.2042 119.8594 119.9364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 49 49 49 14 14 49 49 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 13 13 13 47 47 47 48 48 48 4 4 20 20 4 4 18 18 2 2 17 17 18 18 23 23 18 18 21 21 1 1 17 17 19 19 24 24 19 19 22 22 19 19 53 53 21 21 54 54 23 23 55 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 14 14 14 14 14 14 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 45 46 12 45 46 18 20 18 20 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 4 45 46 4 45 46 4 45 46 16 47 48 16 47 48 16 47 48 50 51 52 50 51 52 50 51 52 2 19 2 19 1 22 1 22 21 23 21 23 22 24 22 24 25 53 25 53 3 21 3 21 3 20 3 20 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 177.4708 56.0251 -60.8097 -1.6308 -123.0765 120.0888 1.2181 -178.9259 -179.6714 0.1846 -179.756 58.1094 -57.7532 58.1066 -64.0279 -179.8906 -57.7131 -179.8477 64.2897 179.6308 -58.2631 57.6015 -58.2133 63.8927 179.7574 57.5846 179.6906 -64.4448 179.3911 57.4176 -58.456 -58.5115 179.515 63.6413 57.431 -64.5426 179.5838 -179.8755 57.9939 -57.7989 57.997 -64.1336 -179.9263 -57.8212 -179.9518 64.2554 -179.5666 58.3407 -57.6895 -57.6229 -179.7156 64.2542 58.331 -63.7617 -179.7919 179.787 -58.1056 57.7221 -58.0721 64.0353 179.8631 57.7106 179.818 -64.3543 179.109 57.6293 -59.1379 -58.8771 179.6432 62.876 57.3197 -64.16 179.0728 -179.9204 -57.8719 57.993 57.9557 -179.9958 -64.1309 -57.8376 64.211 -179.9242 -179.2552 -58.1507 59.3829 -57.9 63.2045 -179.2619 59.1786 -179.717 -62.1833 179.8685 -57.9792 57.7353 57.7444 179.8968 -64.3887 -57.9659 64.1865 179.901 -179.9687 -59.7544 59.8098 58.0943 178.3085 -62.1272 -58.0606 62.1536 -178.2821 0.8219 -179.3019 -179.0385 0.8376 -0.1994 179.4962 179.6587 -0.6457 179.4025 -0.6189 -0.4722 179.5065 -0.1245 179.9389 179.8971 -0.0396 -179.9146 0.0491 0.0644 -179.9719 0.0143 179.7501 -179.6855 0.0503 -179.9043 0.3519 0.0329 -179.7109 -0.0121 179.9836 -179.9503 0.0454 -0.0372 179.9438 180.0002 -0.0188 0.0394 -179.9736 -179.9562 0.0308 -0.0147 179.9984 -179.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00120 -0.00018 0.00000 0.00040 0.00620 0.00748 0.00070 0.00403 -0.00315 -0.00180 0.00200 -0.00124 0.00112 0.00564 -0.00124 0.00057 0.00086 0.00491 -0.00646 -0.00185 -0.00045 0.00707 -0.00530 -0.00173 -0.00888 0.00050 0.00133 0.00236 -0.00035 0.03156 -0.01534 -0.00001 0.06663 0.00002 -0.04447 0.00000 -0.09183 0.00009 0.02293 -0.01624 0.00001 0.02460 0.02477 0.00000 -0.00209 0.00000 -0.00414 -0.00726 0.01321 -0.00003 0.00008 0.14577 -0.06509 -0.05441 0.00003 0.06605 0.00000 0.00864 0.00000 -0.00170 -0.00331 -0.00001 0.00885 -0.00001 -0.00806 -0.00008 -0.03210 0.00000 0.00000 -0.00004 0.00002 -0.00117 0.00800 0.02075 -0.00003 0.00005 -0.00002 0.00007 0.00006 -0.05234 -0.00008 -0.02908 0.11242 -0.00356 -0.02716 0.06541 -0.08672 0.65711 -0.44833 -0.29253 0.02416 -0.20494 -0.24781 0.00016 0.29270 -0.00029 0.00953 -0.00033 0.10961 -0.09965 -0.03356 0.11184 0.00033 0.07731 -0.19161 0.14784 0.08035 0.00099 -0.05344 0.00062 0.59333 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-0.16002 0.00069 0.25518 -0.14834 -0.00610 -0.05403 -0.43664 0.00014 0.14504 0.60094 0.04210 0.00047 -0.91878 0.00059 0.00045 1.66697 0.00238 -0.09442 -1.23747 0.00019 -1.81702 -0.00330 0.00874 -1.06659 -0.44860 0.67472 -0.00745 -0.57767 0.89265 0.63524 0.90044 -1.71718 0.75383 -0.00166 0.88933 0.57630 0.01630 -1.23618 2.04418 0.93048 -0.47062 0.24460 0.01653 -0.00001 0.03862 -0.04957 -0.08525 -0.04774 -0.07032 -0.01750 -0.03309 -0.06784 0.01620 -0.05770 -0.02288 -0.02093 -0.00422 -0.05161 -0.02072 0.00229 0.00234 0.00137 0.02320 0.02888 0.00388 -0.00374 0.09499 0.02144 -0.03191 -0.00672 0.00879 0.00684 -0.01792 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -3.2104 2.4843 -1.0613 4.1958 -175.2755 -168.4221 -165.5178 26.4471 -11.3410 1.8051 -5.5370 1.3163 4.2207 26.4471 -11.3410 1.8051 196.7200 89.3082 -44.0690 19.7152 229.3951 -103.7963 18.7797 23.1831 -32.0640 2.4694 -42179.7803 -2080.0092 -593.8691 1764.5825 -823.8151 593.3198 379.1944 -219.3069 399.2414 -7493.9166 -7174.0048 -447.9093 188.3601 -207.6586 145.7584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.69389999999976 AuxInfo=1/0/N:16,15,13,11,9,7,5,6,8,10,26,25,12,24,23,14,21,19,20,17,22,18,1,4,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:56ClO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s15;s4;s2s17;s18;s1s17;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5597413 0.0317012 0.0300811 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= 279 280 283 283 284 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 24310 NPrTT= 120930 LenC2= 15084 LenP2D= 45612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.46D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 278 278 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1519.49052093889 -1519.14738405779 0.343136881103 -1519.37616364917 -0.228779591379 -1517.99221476919 1.383948879980 -1520.02362785167 -2.031413082483 -1520.01622092817 0.007406923506 -1520.05909538810 -0.042874459932 -1520.08351845175 -0.024423063651 -1520.08634390198 -0.002825450230 -1520.08675517163 -0.000411269650 -1520.08679483546 -0.000039663831 -1520.08679834594 -0.000003510476 -1520.08693648059 -0.000138134648 -1520.08694246650 -0.000005985910 -1520.08694117223 0.000001294266 -1520.08694254610 -0.000001373870 -1520.08694262017 -0.000000074075 -1520.08694262199 -0.000000001820 -1520.08694262210 -0.000000000110 -1520.08694262211 -0.000000000003 -1520.08694262211 -0.000000000008 -1520.08694262 21 1.514452299807e+03 -7.900398417337e+03 2.695218319580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26307464e+00 9.77389502e-01 -4.17564947e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016866640 -0.047370145 0.019884413 -0.050925786 0.054747045 -0.023319004 0.061486335 -0.056128154 0.024000912 -0.009139287 0.014756757 -0.006192011 0.000490341 0.006022294 -0.002595995 -0.000430489 -0.005760795 0.002488391 -0.000593438 -0.006090289 0.002624123 0.000677614 0.005325064 -0.002299549 0.000435703 0.006047233 -0.002608602 0.000603219 -0.003755892 0.001647093 -0.000705260 -0.005859321 0.002524193 0.004209697 0.001066586 -0.000469863 -0.000812223 0.005614765 -0.002432873 0.000177579 -0.000310869 0.000178750 -0.001078081 -0.000375985 0.000186793 -0.005711969 0.002399421 -0.001095424 -0.005059539 0.010502227 -0.004495529 0.047197074 -0.054929977 0.023400148 -0.005361701 -0.000205914 0.000048417 0.025057221 0.025391889 -0.010590413 -0.004179468 -0.008893984 0.003721472 -0.051625138 0.057455325 -0.024481226 -0.005138727 0.009619396 -0.004062944 0.011673875 -0.005697880 0.002445513 -0.002616527 0.011640562 -0.004930419 0.012158793 -0.002097739 0.000929604 0.000048963 0.000808719 0.001841492 0.000101904 -0.000729445 -0.001866628 0.000003644 0.000606133 0.001820572 0.000054251 -0.000866965 -0.001721577 -0.000022529 0.000750234 0.001878134 0.000032453 -0.000807558 -0.001865318 0.000134078 -0.000555776 -0.001800299 0.000083627 0.000884958 0.001673128 0.000046999 0.000784099 0.001895416 0.000102047 -0.000788111 -0.001880339 0.000007848 -0.000082391 0.001405468 0.000060660 -0.001049768 -0.000938414 -0.000062717 0.000812308 0.001881975 -0.000009166 -0.000761381 -0.001909141 0.000525639 0.000129977 -0.001802108 0.000449459 0.001395043 0.001167431 0.000049261 -0.000932254 -0.002015730 0.000008365 0.000781955 0.002096267 -0.002746873 -0.002498143 0.007364052 -0.002744276 -0.007019635 -0.003362133 0.000832074 0.000395731 0.001167788 0.000867044 -0.000560158 -0.001096011 0.003139320 -0.002750380 0.001122921 -0.006059757 0.003480860 -0.001486409 0.000288786 -0.005715949 -0.003794314 0.000190439 -0.001287616 0.006745940 -0.001249748 -0.000725099 0.000302763 -0.001947202 -0.000660387 0.000266529 0.000993638 0.002958662 -0.001240455 0.002898589 0.000890717 -0.000356972 0.061486335 0.013873315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1520.10924501628 -1520.10928207363 -0.000037057349 -1520.10927663684 0.000005436794 -1520.10928272974 -0.000006092902 -1520.10928264674 0.000000083003 -1520.10928289765 -0.000000250911 -1520.10928290199 -0.000000004341 -1520.10928290235 -0.000000000360 -1520.10928290232 0.000000000027 -1520.10928290229 0.000000000033 -1520.10928290 10 1.513264937090e+03 -7.838248458716e+03 2.664758045535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714026 -18.780494 -18.749555 -14.052403 -10.019332 -9.993035 -9.990608 -9.967738 -9.945412 -9.940363 -9.939205 -9.931209 -9.929459 -9.928946 -9.924055 -9.911739 -9.902766 -9.895966 -9.891572 -9.888908 -9.887016 -9.886486 -9.885759 -9.884806 -9.884120 -9.878134 -9.192694 -7.018251 -7.004750 -7.004623 -0.976840 -0.942824 -0.890592 -0.809034 -0.794400 -0.747748 -0.737553 -0.727050 -0.712703 -0.704388 -0.695408 -0.678673 -0.656428 -0.633575 -0.623608 -0.594690 -0.579744 -0.573361 -0.557694 -0.534520 -0.529422 -0.518953 -0.510773 -0.508419 -0.505083 -0.488874 -0.456632 -0.447067 -0.437203 -0.430193 -0.429020 -0.418150 -0.410142 -0.407531 -0.398821 -0.394169 -0.393497 -0.383252 -0.378055 -0.374302 -0.373406 -0.369299 -0.361720 -0.361057 -0.352730 -0.352319 -0.340468 -0.336492 -0.334781 -0.330503 -0.323931 -0.319938 -0.310614 -0.309529 -0.303171 -0.295789 -0.291348 -0.290066 -0.283528 -0.282661 -0.280237 -0.279118 -0.276344 -0.273943 -0.270722 -0.254604 -0.252257 -0.245814 -0.231528 -0.207462 -0.199284 -0.144146 -0.076890 -0.052288 -0.024648 -0.008876 0.034849 0.055182 0.070910 0.079073 0.083755 0.089202 0.092259 0.093127 0.098802 0.105177 0.115174 0.116877 0.120032 0.122032 0.125400 0.129244 0.136830 0.141271 0.142484 0.144231 0.145751 0.150083 0.157611 0.163308 0.164902 0.167254 0.174236 0.176179 0.179621 0.181576 0.182119 0.187910 0.188358 0.192010 0.193387 0.194099 0.198246 0.201233 0.202377 0.205119 0.217068 0.221188 0.224630 0.227286 0.230465 0.236565 0.237672 0.243544 0.245325 0.251650 0.256067 0.257717 0.264798 0.265189 0.272882 0.277583 0.279973 0.286845 0.291328 0.292134 0.299334 0.299690 0.303300 0.305310 0.308677 0.309696 0.315010 0.316871 0.320626 0.326359 0.335883 0.336329 0.340625 0.346296 0.350106 0.352897 0.357263 0.365279 0.370633 0.371346 0.377183 0.381874 0.383902 0.386116 0.393110 0.400574 0.402974 0.408486 0.410872 0.417027 0.421609 0.426900 0.435853 0.438956 0.458912 0.459830 0.461758 0.477003 0.480418 0.483520 0.489599 0.493779 0.502609 0.507498 0.512550 0.522050 0.524507 0.529872 0.541785 0.543169 0.548921 0.553140 0.553225 0.568459 0.570802 0.583214 0.604538 0.607368 0.614718 0.630942 0.649855 0.678233 0.700643 0.703400 0.711225 0.725415 0.744398 0.760067 0.772705 0.804291 0.824096 0.825646 0.833225 0.838972 0.847866 0.855523 0.874817 0.883364 0.908683 0.922843 0.930573 0.936246 0.955000 0.957777 0.961839 0.962531 0.973445 0.974843 0.987749 0.990148 0.994619 1.001675 1.016357 1.020301 1.020593 1.030922 1.056468 1.057951 1.066286 1.085334 1.091047 1.100625 1.101842 1.107805 1.121118 1.133054 1.133749 1.134467 1.143190 1.154629 1.169613 1.170418 1.174300 1.176700 1.182018 1.183513 1.184725 1.200704 1.222268 1.257551 1.265940 1.295612 1.323009 1.325887 1.367522 1.421990 1.454368 1.476618 1.515093 1.567052 1.651885 1.739814 5.870967 5.907039 5.934688 8.838990 22.226075 22.447285 22.480681 22.519262 22.541454 22.555738 22.561550 22.575560 22.584395 22.604409 22.616837 22.627484 22.645365 22.660349 22.671741 22.677529 22.682593 22.689689 22.692782 22.699135 22.730482 22.770745 31.503377 41.526822 41.566849 217.743238 137.016924 29.116650 29.117260 22.045648 15.954690 15.954902 15.954522 15.953754 15.958429 15.951870 15.952311 15.955708 15.955310 15.954341 15.953867 15.957241 15.958073 15.958067 15.958071 15.958095 15.958114 15.958939 15.958140 15.958181 15.958228 15.957730 21.398634 20.479919 20.498038 20.497601 2.574456 2.578395 1.938458 1.649568 2.315096 1.808982 1.497825 1.360543 1.413491 1.689719 1.552321 1.580334 1.501090 1.794455 1.580446 1.493087 1.510751 1.635367 1.472447 1.368673 1.571466 1.212795 1.257702 1.302999 1.437717 1.364041 1.700814 0.871819 1.535111 1.462211 0.847553 0.922167 1.635306 1.005502 1.377854 1.746055 0.970889 1.142118 2.082487 1.193170 0.993345 1.240842 2.063931 1.510287 1.169533 1.090081 1.085338 1.556155 1.363308 1.191970 1.132531 1.619382 1.196033 1.507985 1.224770 1.256310 1.415545 1.078511 1.189364 1.931924 1.117994 2.393237 1.169845 1.035837 1.008898 1.561372 1.401786 1.332869 2.398901 2.414030 1.816015 1.977125 1.572775 1.578193 2.784360 1.979007 1.844793 1.405923 1.133532 0.983679 1.006243 0.987261 1.340033 1.105362 1.144809 1.326717 1.120479 1.186770 1.141586 2.047280 1.307246 1.255475 1.350247 1.142994 1.239023 1.250441 1.068651 1.167468 1.234057 1.278667 1.216862 1.175121 1.856329 1.446862 0.824395 1.206406 1.461393 1.200255 1.202499 1.200810 1.130017 1.641918 1.124348 1.039828 1.526139 1.316466 1.651202 1.534016 1.287150 1.555156 1.494420 1.306035 1.256422 1.545590 1.690156 1.649510 1.825667 1.603020 1.237356 1.622173 1.548047 1.646218 1.253923 1.147425 1.305368 1.936672 1.956984 1.204753 1.878830 1.080522 1.034880 1.968692 1.573493 1.283060 1.618364 1.991311 1.578678 1.617119 1.385243 2.061692 2.098938 1.591035 1.598103 1.445014 1.638602 1.683699 1.975438 1.620515 1.450120 1.663356 1.934340 1.596640 1.910989 2.077497 1.432784 2.488926 1.455325 2.376199 2.109807 2.300594 2.200120 1.648902 2.122903 2.803784 2.754718 2.631369 1.387532 2.463670 2.702137 2.880451 2.738327 2.407835 1.536799 2.425203 1.222903 2.236081 1.794936 1.975480 1.427735 2.022049 1.739301 2.339464 2.232212 3.313495 2.218222 2.494389 2.527791 2.818992 2.814656 2.398052 2.375516 2.266281 2.535734 2.556162 2.619896 2.385675 2.637716 2.680528 2.678818 2.613660 2.864218 2.780125 2.897034 2.977951 2.882884 2.977172 2.975253 2.766907 3.137356 3.006876 3.011197 2.384170 3.037279 2.885568 3.053390 3.106436 2.943756 2.396235 2.872799 3.016990 3.034382 2.803648 2.460961 2.704397 3.054687 2.577684 2.615125 2.999858 2.726909 2.594614 2.664946 2.830674 2.588476 2.875553 2.584681 2.695144 2.654533 2.641820 2.581386 2.555741 2.668867 3.253059 2.591845 2.618911 2.702077 2.760320 3.250220 2.801294 2.871506 2.855385 2.889639 2.974491 3.174838 3.119191 3.216846 2.873860 5.166194 5.229950 16.516451 16.579558 16.508790 34.875387 57.417875 57.410148 57.416421 57.415149 57.408823 57.413659 57.404422 57.413795 57.414414 57.408298 57.394877 57.402629 57.395286 57.386359 57.380357 57.393273 57.376223 57.374949 57.371330 57.401862 57.387570 57.381664 80.069942 105.844662 105.840780 561.969113 1.513264937090D+03 PT6077.800S Sun Feb 4 15:05:50 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74381 1.22405 0.97446 1.00956 1.08903 0.92209 1.80264 1.78690 1.79939 0.22678 0.22815 0.22771 0.92809 0.72695 0.87966 0.90442 0.59838 0.89116 1.13244 0.85919 0.97242 0.85302 1.22801 1.18114 0.99967 0.28426 0.31284 0.34001 1.13244 0.85921 0.97345 0.84190 1.21105 1.18360 1.01127 0.30801 0.30576 0.33813 1.15911 0.83116 0.81857 0.74590 0.95669 1.01521 1.14031 0.10600 0.22141 0.41991 1.17429 0.81420 0.72376 0.61256 0.86693 0.88501 0.90955 0.05161 0.15219 0.20572 1.17429 0.81419 0.72358 0.61401 0.86727 0.88446 0.91010 0.05240 0.15049 0.20503 1.17429 0.81420 0.72388 0.61203 0.86769 0.88440 0.90931 0.05174 0.15195 0.20564 1.17429 0.81420 0.72358 0.61499 0.86514 0.88599 0.91098 0.04832 0.15011 0.20138 1.17429 0.81420 0.72394 0.61160 0.86732 0.88467 0.90923 0.05125 0.15178 0.20401 1.17428 0.81421 0.72347 0.61553 0.86324 0.88539 0.91452 0.04678 0.14285 0.19690 1.17429 0.81420 0.72429 0.61061 0.86770 0.88452 0.90925 0.04707 0.15126 0.19883 1.17426 0.81417 0.72006 0.64272 0.86592 0.88919 0.91546 0.07575 0.16917 0.20233 1.17430 0.81422 0.72532 0.60512 0.86640 0.88407 0.90916 0.04241 0.14561 0.19357 1.17435 0.81418 0.73336 0.63870 0.79757 0.87901 0.94215 0.03105 0.08992 0.21476 1.17429 0.81427 0.72485 0.59922 0.86126 0.88743 0.91139 0.04443 0.15135 0.19149 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74384 1.22401 0.97485 1.00987 1.09021 0.92895 1.80032 1.78729 1.79961 0.22728 0.22863 0.22803 0.89457 0.72502 0.87830 0.89097 0.67024 0.91864 1.13254 0.85912 0.97606 0.87890 1.23631 1.13474 0.99037 0.33121 0.30713 0.35322 1.13256 0.85912 0.97826 0.86951 1.21834 1.13282 1.00364 0.34851 0.30419 0.35387 1.15913 0.83114 0.82035 0.74633 0.95492 1.01951 1.13138 0.09535 0.23070 0.41403 1.17431 0.81421 0.72335 0.61982 0.85869 0.88267 0.90997 0.04975 0.15140 0.20104 1.17431 0.81421 0.72318 0.62106 0.85882 0.88262 0.91051 0.05049 0.15057 0.20086 1.17431 0.81421 0.72344 0.61938 0.85928 0.88229 0.90962 0.05013 0.15158 0.20127 1.17431 0.81421 0.72322 0.62178 0.85716 0.88360 0.91154 0.04691 0.14982 0.19706 1.17431 0.81421 0.72353 0.61882 0.85903 0.88229 0.90957 0.04934 0.15140 0.19916 1.17430 0.81422 0.72294 0.62238 0.85526 0.88431 0.91535 0.04516 0.14444 0.19268 1.17431 0.81422 0.72382 0.61803 0.85964 0.88210 0.90929 0.04669 0.15102 0.19406 1.17428 0.81419 0.72039 0.64574 0.85919 0.88704 0.91715 0.07090 0.16794 0.20308 1.17432 0.81423 0.72486 0.61189 0.85861 0.88150 0.90900 0.04074 0.14652 0.19144 1.17433 0.81421 0.73521 0.62748 0.79263 0.88185 0.95443 0.03420 0.09369 0.21598 1.17431 0.81428 0.72446 0.60715 0.85286 0.88413 0.91159 0.04625 0.15040 0.19142 1.17427 0.81436 0.72497 0.68420 0.88149 0.90255 0.91440 0.16465 0.20521 0.23021 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0.51367 0.29654 0.51363 0.29693 0.51252 0.27424 0.51264 0.27384 0.51354 0.29885 0.51353 0.29862 0.51124 0.24714 0.51133 0.24665 0.51417 0.29095 0.51416 0.29109 0.48766 0.18984 0.51138 0.27334 0.51094 0.27938 0.51093 0.27937 0.51074 0.20011 0.50880 0.19473 0.51487 0.24479 0.51476 0.24422 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.020628 -0.199604 -0.200820 -0.402821 -0.385208 -0.386615 -0.385503 -0.379602 -0.381657 -0.371040 -0.373187 -0.459901 -0.353105 -0.324000 -0.356851 -0.696290 0.585111 -0.137758 0.342201 -0.623639 0.290852 0.008013 -0.377853 -0.374011 -0.232420 -0.222087 0.194571 0.193900 0.195655 0.194641 0.194025 0.193427 0.194130 0.195144 0.192413 0.192016 0.200524 0.199123 0.189788 0.189433 0.213244 0.213521 0.187614 0.187846 0.241616 0.242016 0.194880 0.194744 0.322503 0.215281 0.209680 0.209704 0.289149 0.296471 0.240338 0.241024 0.00000 -1.21384180e+00 1.17447967e+00 -4.75661958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0853 2.9852 -1.2090 4.4601 -168.1384 -173.7350 -166.0675 27.8255 -12.3960 2.8631 1.1752 -4.4214 3.2461 27.8255 -12.3960 2.8631 246.4591 96.9812 -41.9933 0.3954 242.4593 -111.7005 14.0827 25.1475 -32.9459 3.5984 -42737.9325 -2052.0989 -594.1824 1706.2948 -854.6598 565.5496 381.9339 -153.0289 383.8788 -7879.3292 -7456.6708 -436.3322 182.8746 -196.6034 132.4982 0 -1520.1092829 4.189E-9 4.354E-5 0.8737559,-3.2871698,2.4134139,20.6875559,-9.216106,2.1286245 C01 [X(C22H30Cl1N1O2)] -1.2138418 1.1744797 -0.475662 @ -0.000076539 -0.000053497 0.000024630 0.000003646 0.000024518 -0.000031462 0.000009446 0.000032156 0.000083059 0.000088049 0.000014531 0.000030587 0.000001167 -0.000013651 0.000002923 -0.000000881 0.000008444 -0.000009345 -0.000008359 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0.000009226 -0.000004380 -0.000006246 -0.000018144 0.000004706 -0.000009074 -0.000016997 -0.000002691 0.000009720 0.000011595 -0.000003370 -0.000013106 -0.000005433 0.000003199 0.000007378 0.000015767 0.000002621 -0.000002212 -0.000005065 -0.000003464 0.000005163 0.000023118 0.000006533 0.000011956 0.000001254 0.000006965 0.000007090 -0.000016668 -0.000005355 0.000005778 0.000007673 0.000005728 -0.000008367 -0.000015203 0.000001069 0.000021505 -0.000005958 -0.000009710 0.000010980 0.000021358 -0.000001431 -0.000007247 0.000000083 -0.000008223 0.000001409 0.000016668 0.000005966 -0.000021820 0.000037357 0.000023891 -0.000017035 0.000009377 -0.000003230 0.000020538 0.000015896 0.000009576 -0.000000051 -0.000036067 -0.000007267 0.000003512 0.000013578 0.000000338 -0.000006688 0.000000151 -0.000003898 -0.000007875 0.000020834 -0.000016578 0.000002856 0.000003198 345.69389999999976 AuxInfo=1/0/N:16,15,13,11,9,7,5,6,8,10,26,25,12,24,23,14,21,19,20,17,22,18,1,4,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:56ClO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s15;s4;s2s17;s18;s1s17;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239618 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.69389999999976 0 1 AuxInfo=1/0/N:16,15,13,11,9,7,5,6,8,10,26,25,12,24,23,14,21,19,20,17,22,18,1,4,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:56ClO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s15;s4;s2s17;s18;s1s17;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15638.inp" -scrdir="/scratch/" chk=000239618-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 000239618 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000054 0.062809 0.023003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.1161776280 328 756 328 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C22H30ClNO2 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 0 345.69389999999976 AuxInfo=1/0/N:16,15,13,11,9,7,5,6,8,10,26,25,12,24,23,14,21,19,20,17,22,18,1,4,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:56ClO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s15;s4;s2s17;s18;s1s17;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5597414 0.0317012 0.0300811 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= 24310 NPrTT= 120930 LenC2= 15084 LenP2D= 45612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.46D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 279 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1519.52631061177 -1519.00929401930 0.517016592469 -1519.50750779470 -0.498213775400 -1517.52733318937 1.980174605323 -1520.03442615190 -2.507092962525 -1520.03888135096 -0.004455199064 -1520.10094335548 -0.062062004519 -1520.10665474580 -0.005711390314 -1520.10859330051 -0.001938554714 -1520.10875582212 -0.000162521615 -1520.10876974858 -0.000013926454 -1520.10923204934 -0.000462300762 -1520.10923271117 -0.000000661831 -1520.10921776961 0.000014941566 -1520.10923590072 -0.000018131111 -1520.10923742379 -0.000001523073 -1520.10923746769 -0.000000043896 -1520.10923746913 -0.000000001445 -1520.10923746924 -0.000000000105 -1520.10923746927 -0.000000000030 -1520.10923746926 0.000000000002 -1520.10923747 21 1.513264991396e+03 -7.838248463299e+03 2.664758056806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523204 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 510000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 1.44D+03 2.59D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.06D+03 5.14D+00. 168 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 2.26D+00 1.60D-01. 165 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 2.17D-03 4.05D-03. 91 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.61D-07 5.55D-05. 17 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.55D-11 5.60D-07. 2 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 8.21D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 779 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.387 5.981 281.815 6.495 -1.454 152.080 770.856 -138.911 650.249 24.893 -11.463 262.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6280.400S Sun Feb 4 15:32:15 2018 -100.71402 -18.78050 -18.74956 -14.05240 -10.01933 -9.99304 -9.99061 -9.96774 -9.94541 -9.94036 -9.93921 -9.93121 -9.92946 -9.92894 -9.92406 -9.91174 -9.90277 -9.89597 -9.89157 -9.88891 -9.88702 -9.88649 -9.88576 -9.88481 -9.88412 -9.87813 -9.19269 -7.01824 -7.00475 -7.00462 -0.97684 -0.94283 -0.89059 -0.80903 -0.79440 -0.74775 -0.73755 -0.72705 -0.71270 -0.70439 -0.69541 -0.67867 -0.65643 -0.63357 -0.62361 -0.59469 -0.57974 -0.57336 -0.55769 -0.53452 -0.52942 -0.51895 -0.51077 -0.50842 -0.50508 -0.48887 -0.45663 -0.44707 -0.43720 -0.43019 -0.42902 -0.41815 -0.41014 -0.40753 -0.39882 -0.39417 -0.39350 -0.38325 -0.37806 -0.37430 -0.37341 -0.36930 -0.36172 -0.36106 -0.35273 -0.35232 -0.34047 -0.33649 -0.33478 -0.33050 -0.32393 -0.31994 -0.31062 -0.30953 -0.30317 -0.29579 -0.29135 -0.29007 -0.28353 -0.28266 -0.28024 -0.27911 -0.27635 -0.27394 -0.27072 -0.25460 -0.25226 -0.24581 -0.23153 -0.20747 -0.19928 -0.14415 -0.07689 -0.05229 -0.02465 -0.00888 0.03485 0.05518 0.07091 0.07907 0.08375 0.08920 0.09225 0.09312 0.09880 0.10517 0.11517 0.11687 0.12003 0.12203 0.12540 0.12924 0.13682 0.14126 0.14247 0.14423 0.14574 0.15008 0.15760 0.16331 0.16489 0.16725 0.17423 0.17617 0.17962 0.18158 0.18211 0.18791 0.18836 0.19200 0.19339 0.19410 0.19825 0.20123 0.20237 0.20512 0.21706 0.22119 0.22460 0.22729 0.23047 0.23655 0.23766 0.24353 0.24532 0.25165 0.25607 0.25771 0.26479 0.26519 0.27288 0.27757 0.27997 0.28684 0.29133 0.29214 0.29933 0.29969 0.30331 0.30531 0.30868 0.30970 0.31500 0.31687 0.32062 0.32637 0.33588 0.33630 0.34061 0.34629 0.35011 0.35290 0.35727 0.36528 0.37064 0.37136 0.37717 0.38187 0.38390 0.38612 0.39310 0.40055 0.40298 0.40849 0.41085 0.41702 0.42161 0.42689 0.43584 0.43895 0.45889 0.45982 0.46176 0.47700 0.48042 0.48352 0.48960 0.49378 0.50261 0.50749 0.51254 0.52206 0.52450 0.52987 0.54178 0.54320 0.54892 0.55315 0.55322 0.56846 0.57081 0.58322 0.60453 0.60737 0.61471 0.63094 0.64986 0.67824 0.70066 0.70340 0.71123 0.72542 0.74440 0.76008 0.77269 0.80429 0.82408 0.82563 0.83322 0.83896 0.84786 0.85551 0.87481 0.88336 0.90867 0.92284 0.93057 0.93623 0.95500 0.95778 0.96185 0.96253 0.97344 0.97484 0.98774 0.99015 0.99460 1.00168 1.01634 1.02030 1.02059 1.03090 1.05647 1.05793 1.06624 1.08533 1.09105 1.10064 1.10185 1.10781 1.12111 1.13305 1.13375 1.13445 1.14319 1.15462 1.16961 1.17042 1.17430 1.17670 1.18202 1.18350 1.18473 1.20070 1.22226 1.25754 1.26594 1.29560 1.32301 1.32588 1.36751 1.42198 1.45437 1.47662 1.51508 1.56705 1.65189 1.73985 5.87101 5.90706 5.93473 8.83900 22.22607 22.44728 22.48068 22.51926 22.54145 22.55574 22.56155 22.57556 22.58439 22.60441 22.61684 22.62748 22.64536 22.66035 22.67174 22.67753 22.68259 22.68969 22.69278 22.69913 22.73048 22.77074 31.50338 41.52682 41.56684 217.74325 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.020527 -0.199561 -0.200827 -0.402878 -0.385238 -0.386649 -0.385527 -0.379645 -0.381682 -0.371081 -0.373195 -0.459984 -0.353137 -0.323986 -0.356807 -0.696316 0.585229 -0.137869 0.342088 -0.623659 0.290796 0.007975 -0.377699 -0.373979 -0.232440 -0.222101 0.194587 0.193911 0.195670 0.194663 0.194034 0.193443 0.194149 0.195164 0.192426 0.192022 0.200548 0.199149 0.189793 0.189445 0.213277 0.213542 0.187619 0.187861 0.241631 0.242020 0.194870 0.194740 0.322503 0.215282 0.209682 0.209708 0.289114 0.296464 0.240348 0.241033 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C -0.020527 -0.199561 -0.200827 -0.080375 0.003260 0.003684 0.001951 0.009667 0.002767 0.028616 0.006042 -0.033164 0.022342 0.159665 0.032804 -0.061644 0.585229 -0.137869 0.342088 -0.623659 0.290796 0.007975 -0.088586 -0.077515 0.007908 0.018932 0.00000 1.23918164e+00 -1.24223304e+00 2.43356108e-02 4.17387317e+02 5.98090292e+00 2.81815126e+02 6.49484492e+00 -1.45364258e+00 1.52080221e+02 -5.8112 -0.0016 -0.0011 0.0009 2.7837 8.1390 9.5059 13.0780 23.8196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4326 12.0568 23.7505 40.1547 43.8621 49.0295 63.8116 69.6392 78.6971 92.5375 98.1580 103.9368 105.2747 125.7162 126.9831 135.2586 147.8429 155.5058 157.6938 161.7701 179.7385 204.5656 224.3885 228.0695 253.4702 275.2488 283.6110 303.9621 334.9439 365.3989 376.1217 390.2757 415.8288 433.8275 441.0887 455.9608 478.0375 500.3599 512.9929 518.5024 582.8282 641.2944 656.3329 681.0944 702.1652 721.6337 723.4005 727.7603 729.4880 738.6363 758.1662 790.6958 797.1983 803.4414 835.1766 847.2989 855.7813 887.1162 887.6862 934.4212 941.6574 956.8568 982.7390 989.0933 991.6486 995.2347 1013.3380 1015.5038 1029.2260 1030.7307 1035.7621 1051.7038 1070.7325 1074.3486 1077.8420 1081.0356 1082.1235 1083.4766 1094.2804 1123.6978 1149.1473 1155.5009 1171.8878 1182.7379 1204.8479 1205.1249 1230.5942 1232.9284 1235.6512 1254.3221 1258.9320 1267.1079 1273.6921 1279.6406 1284.6525 1285.9575 1290.7950 1294.8113 1296.2917 1300.4270 1301.6918 1309.5877 1328.3204 1345.0349 1353.9550 1355.6485 1358.2952 1362.8692 1387.4578 1388.9423 1399.3203 1437.7464 1457.6766 1460.4435 1460.5980 1463.4364 1463.8416 1466.4048 1467.5967 1469.6021 1471.8494 1475.7002 1476.4265 1481.0142 1485.3065 1488.6658 1490.1595 1524.5284 1547.2262 1577.4770 1601.6431 1609.8095 2949.4945 2949.7918 2951.4628 2952.3822 2954.6732 2957.8895 2959.1501 2963.5589 2968.3270 2969.8501 2971.2315 2982.7712 2986.0264 2990.6611 2996.5202 3001.6737 3003.0139 3010.3380 3020.0089 3029.7113 3038.2730 3044.4385 3061.0761 3067.6927 3070.1406 3137.4225 3152.5659 3163.6492 3172.8586 3461.7206 4.6573 5.1321 4.8135 2.8760 3.1983 2.4005 5.3105 1.9022 3.3703 4.0543 1.7271 3.8654 4.2019 1.9883 3.0911 3.0984 2.2547 2.1118 3.8280 2.6166 3.7737 7.8681 1.1381 3.8389 4.8273 6.6269 8.3617 4.2068 7.5726 6.8617 6.2834 3.5204 3.9792 3.9230 5.4987 3.7734 4.9098 3.2659 4.5985 3.1992 6.7009 1.4976 6.4337 4.3314 7.4641 1.0588 1.0654 1.1022 2.6797 1.1073 1.1358 1.1807 8.9516 1.7203 1.2169 7.9114 3.0332 1.8323 1.2601 1.7989 1.2149 7.4756 5.2493 4.4319 1.1696 1.3930 1.3603 4.1222 2.7153 1.0731 3.2964 3.1200 3.0074 2.7060 2.4136 2.3285 2.3482 2.3119 2.6945 3.0092 1.4758 2.6092 1.0927 1.8376 1.5197 1.3090 1.3786 1.5120 1.8666 1.2801 1.5019 2.1001 1.2007 1.0245 1.3773 1.0674 1.1315 1.0804 2.4066 1.1213 1.0989 1.3940 1.3758 1.4538 1.6597 1.6163 1.6388 1.6338 1.2171 8.3615 9.7773 2.3848 1.5090 1.0745 1.0860 1.0693 1.0863 1.1006 1.0774 2.3059 1.0907 1.0436 1.0828 1.0880 1.0930 1.0954 1.0996 10.7087 10.4958 4.9365 6.5796 6.3082 1.0586 1.0586 1.0591 1.0590 1.0594 1.0589 1.0592 1.0589 1.0586 1.0585 1.0366 1.0961 1.0971 1.0986 1.1001 1.0605 1.1002 1.1034 1.1046 1.1050 1.1049 1.1046 1.1049 1.1007 1.0993 1.0863 1.0903 1.0946 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