Gaussian 09 GINC-KIMIK2033 CBGUSER 000102050 EM64L-G09RevD.01 27-Jul-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 434.0607999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,9,10,11,12,13,14,15,16,7,8,17,18,19,21,20,22,1,3,2,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54ClClClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s5s7;s6s8;s5;s6;s15;s16;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s16;s16;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16211.inp" -scrdir="/scratch/" chk=000102050.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 000102050 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 35 35 35 35 14 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 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 23 23 24 24 25 25 26 26 27 28 19 20 21 22 13 15 43 14 16 44 9 10 13 29 11 12 14 30 11 31 32 12 33 34 35 36 37 38 39 40 41 42 17 45 46 18 47 48 19 21 20 22 23 24 25 26 27 49 28 50 27 51 28 52 53 54 1.7269 1.7269 1.7269 1.7268 1.4547 1.4572 1.02 1.4546 1.4574 1.0201 1.5339 1.5341 1.5274 1.0994 1.5338 1.5339 1.5275 1.0995 1.5277 1.0975 1.0966 1.5278 1.0962 1.0977 1.0965 1.0975 1.0976 1.0962 1.0975 1.0974 1.0973 1.0975 1.5056 1.0966 1.0969 1.5056 1.0965 1.0969 1.3912 1.3912 1.3912 1.3912 1.3949 1.3948 1.3948 1.3949 1.3948 1.087 1.3949 1.0871 1.3949 1.0871 1.3949 1.0871 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 14 14 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 31 7 7 7 12 12 33 8 8 8 9 9 35 8 8 8 10 10 37 5 5 5 7 7 39 6 6 6 8 8 41 5 5 5 17 17 45 6 6 6 18 18 47 15 15 19 16 16 20 1 1 17 2 2 18 3 3 17 4 4 18 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 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 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 27 27 27 28 28 28 15 43 43 16 44 44 10 13 29 13 29 29 12 14 30 14 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 7 39 40 39 40 40 8 41 42 41 42 42 17 45 46 45 46 46 18 47 48 47 48 48 19 21 21 20 22 22 17 23 23 18 24 24 17 25 25 18 26 26 27 49 49 28 50 50 27 51 51 28 52 52 25 53 53 26 54 54 111.0228 109.3518 109.6833 111.019 109.357 109.6685 110.7992 110.6619 107.7075 110.6768 108.2408 108.6489 110.793 110.6797 107.6997 110.68 108.2458 108.6362 111.6908 109.9442 109.9523 109.1698 109.1419 106.8135 111.6903 110.8305 109.9769 108.2457 109.1254 106.8275 111.6837 109.9523 109.9462 109.1408 109.1752 106.8147 111.6868 109.9775 110.8378 109.1245 108.235 106.835 110.8846 109.7755 110.0971 109.119 109.4898 107.4016 110.8789 109.7861 110.0966 109.116 109.4769 107.4136 111.8742 110.3118 110.5015 110.3707 110.5488 102.8837 111.8786 110.3142 110.4966 110.3747 110.5427 102.8834 119.7387 119.7396 120.5217 119.7414 119.7315 120.5271 121.8053 118.4479 119.7469 121.804 118.452 119.744 121.8065 118.4558 119.7377 121.8127 118.4562 119.7311 119.9888 120.9409 119.0703 119.9933 120.938 119.0688 119.999 120.9372 119.0638 120.0018 120.9315 119.0667 120.006 119.9948 119.9993 120.0027 120.0013 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 43 43 43 13 13 13 43 43 43 16 16 16 44 44 44 14 14 14 44 44 44 10 10 10 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 9 10 10 10 29 29 29 12 12 12 14 14 14 30 30 30 11 11 11 14 14 14 30 30 30 11 11 11 12 12 12 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 45 45 46 46 6 6 47 47 48 48 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 1 1 17 17 2 2 18 18 3 3 17 17 4 4 18 18 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 25 25 25 25 26 26 26 26 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 7 39 40 7 39 40 17 45 46 17 45 46 8 41 42 8 41 42 18 47 48 18 47 48 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 5 39 40 5 39 40 5 39 40 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 6 41 42 6 41 42 6 41 42 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 19 21 19 21 19 21 20 22 20 22 20 22 1 23 1 23 3 25 3 25 2 24 2 24 4 26 4 26 27 49 27 49 28 50 28 50 27 51 27 51 28 52 28 52 25 53 25 53 26 54 26 54 23 53 23 53 24 54 24 54 -179.5753 59.7797 -58.2524 59.2651 -61.3799 -179.4121 179.4555 56.1863 -56.9075 -59.58 177.1508 64.057 -179.5734 59.7822 -58.2708 59.2845 -61.36 -179.413 179.4602 56.181 -56.911 -59.581 177.1398 64.0478 -54.7823 66.5682 -176.1032 -177.9383 -56.5878 60.7408 63.4317 -175.2178 -57.8892 54.7718 175.559 -66.5446 177.9192 -61.2937 56.6028 -63.1175 57.6697 175.5661 -175.7492 -54.716 62.5713 61.024 -177.9428 -60.6555 -57.6922 63.341 -179.3717 -54.823 -176.1377 66.5311 -177.9912 60.6941 -56.6372 63.3888 -57.926 -175.2572 54.8145 -66.4989 175.5906 177.9826 56.6691 -61.2413 -63.0647 175.6219 57.7114 -175.7443 -54.7035 62.5891 61.0221 -177.9371 -60.6445 -57.6942 63.3467 -179.3608 55.3054 177.0894 -66.4943 -66.4928 55.2912 171.7075 177.0948 -61.1212 55.2951 -55.2822 66.5243 -177.5639 -177.5643 -55.7577 60.154 66.5265 -171.6669 -55.7552 90.0062 -89.9748 -146.7579 33.2611 -33.6041 146.4148 89.9921 -89.9694 -146.7629 33.2756 -33.6108 146.4278 0.0146 -179.9744 179.9956 0.0065 -0.0155 179.9799 -179.9964 -0.001 0.0336 -179.9753 179.9947 -0.0141 -0.0248 179.9738 -179.9859 0.0126 179.9997 0.0033 -0.0108 179.9927 -179.9983 -0.0076 0.0103 -179.9991 179.9954 -0.0011 -0.0001 -179.9966 179.9913 -0.0071 -0.0073 179.9943 0.0097 -179.9987 -179.9938 -0.0022 -0.005 179.997 -179.9959 0.0061 -0.0042 -179.9958 179.9923 0.0007 0.0036 -179.9985 -179.998 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 27966 NPrTT= 136122 LenC2= 19329 LenP2D= 56029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 5.90D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00403 0.00420 0.00518 0.00566 0.00617 0.00655 0.00692 0.00877 0.00934 0.00969 0.01549 0.01554 0.01856 0.01917 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02167 0.02171 0.02180 0.02181 0.02184 0.02188 0.02199 0.02214 0.02519 0.02546 0.03490 0.03706 0.03790 0.03945 0.04302 0.04453 0.04668 0.04820 0.04826 0.04867 0.04873 0.05203 0.05480 0.05553 0.05579 0.05677 0.05681 0.06056 0.06434 0.06651 0.06978 0.08143 0.08161 0.08201 0.08211 0.08592 0.09003 0.09269 0.09289 0.09694 0.09748 0.11634 0.11666 0.12120 0.12771 0.12837 0.13136 0.13242 0.13407 0.15554 0.15803 0.15834 0.15992 0.16000 0.16000 0.16000 0.16001 0.18010 0.18352 0.19745 0.21700 0.21916 0.21961 0.22083 0.22141 0.22322 0.23151 0.23462 0.23514 0.23693 0.24899 0.24979 0.24994 0.24999 0.25000 0.25101 0.26341 0.27245 0.28118 0.28396 0.28569 0.29061 0.29158 0.29660 0.29968 0.30362 0.31797 0.32214 0.32750 0.32833 0.32846 0.33740 0.33786 0.33917 0.33941 0.33961 0.33964 0.33966 0.33973 0.34011 0.34029 0.34029 0.34056 0.34061 0.34066 0.34071 0.34110 0.34337 0.34798 0.35148 0.35153 0.35161 0.35238 0.35273 0.35497 0.37089 0.37304 0.37642 0.38301 0.42426 0.42693 0.42877 0.43159 0.44327 0.44472 0.46387 0.46480 0.46482 0.46584 0.46826 0.47004 0.47648 0.53099 RFO step: Lambda=-2.36922706D-08. 1 2 0.00121149 0.00000064 0.00000033 0.00000002 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 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 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 3.46935 3.46935 3.45157 3.45158 2.79991 2.80078 1.94798 2.79991 2.80078 1.94798 2.92839 2.92612 2.91861 2.10704 2.92839 2.92611 2.91862 2.10704 2.92419 2.09974 2.09539 2.91951 2.08834 2.10056 2.09539 2.09974 2.10056 2.08834 2.11838 2.09663 2.11838 2.09663 2.87112 2.08630 2.10950 2.87112 2.08630 2.10950 2.67963 2.68096 2.67963 2.68096 2.65934 2.65934 2.66138 2.66139 2.66826 2.06557 2.66826 2.06557 2.66795 2.06571 2.66795 2.06571 2.06823 2.06823 1.99040 1.94071 1.93667 1.99044 1.94072 1.93667 1.92530 1.93693 1.87569 1.95814 1.88053 1.88397 1.92530 1.93697 1.87569 1.95811 1.88054 1.88397 1.95268 1.89971 1.92198 1.90592 1.91810 1.86311 1.94708 1.91086 1.89457 1.94036 1.90951 1.85883 1.95266 1.92198 1.89971 1.91810 1.90593 1.86311 1.94709 1.89457 1.91085 1.90951 1.94036 1.85883 1.94435 1.96277 1.88041 1.90537 1.90580 1.86253 1.94432 1.96279 1.88040 1.90539 1.90580 1.86253 1.93235 1.87764 1.97387 1.90411 1.89900 1.87496 1.93234 1.87765 1.97387 1.90411 1.89899 1.87496 2.13145 2.14750 2.00406 2.13144 2.14752 2.00405 2.07648 2.04204 2.16460 2.07648 2.04204 2.16460 2.08695 2.04071 2.15553 2.08695 2.04070 2.15553 2.06836 2.10038 2.11444 2.06836 2.10038 2.11444 2.07608 2.09592 2.11118 2.07608 2.09592 2.11118 2.09773 2.09273 2.09272 2.09773 2.09274 2.09272 -3.08863 1.04897 -0.99868 0.98880 -1.15679 3.07874 3.02209 0.94292 -1.12472 -1.05323 -3.13240 1.08316 -3.08837 1.04922 -0.99845 0.98901 -1.15659 3.07893 3.02209 0.94292 -1.12473 -1.05318 -3.13235 1.08319 -0.95431 1.15349 -3.09289 -3.13563 -1.02782 1.00899 1.09135 -3.08403 -1.04722 0.96868 3.12395 -1.13666 3.13784 -0.99007 1.03250 -1.07399 1.08128 3.10386 -2.99096 -0.81285 1.21739 1.12954 -2.97554 -0.94530 -0.93979 1.23831 -3.01463 -0.95432 -3.09288 1.15348 -3.13561 1.00901 -1.02781 1.09135 -1.04721 -3.08403 0.96869 -1.13665 3.12397 3.13788 1.03254 -0.99003 -1.07397 3.10387 1.08131 -2.99104 -0.81292 1.21733 1.12945 -2.97561 -0.94536 -0.93986 1.23826 -3.01468 0.96075 3.10153 -1.14343 -1.14344 0.99734 3.03556 3.10153 -1.04088 0.99734 -0.98974 1.10684 -3.12818 -3.12819 -1.03161 1.01655 1.10683 -3.07978 -1.03162 1.48900 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-0.00004 -0.00006 -0.00001 0.00003 -0.00003 0.00003 0.00003 -0.00004 -0.00001 0.00002 0.00007 -0.00003 -0.00001 -0.00006 0.00003 -0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00003 0.00007 -0.00001 -0.00002 0.00005 -0.00010 0.00000 0.00004 0.00003 -0.00002 0.00005 -0.00010 0.00000 0.00004 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00006 0.00012 -0.00004 0.00001 -0.00002 -0.00001 -0.00006 0.00012 -0.00006 0.00012 -0.00005 -0.00006 0.00012 -0.00005 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00006 0.00004 0.00001 -0.00006 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00004 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00137 0.00134 0.00134 0.00145 0.00142 0.00142 0.00023 0.00025 0.00011 0.00017 0.00019 0.00005 0.00137 0.00134 0.00134 0.00145 0.00142 0.00142 0.00024 0.00027 0.00012 0.00018 0.00020 0.00006 -0.00009 -0.00016 -0.00011 -0.00012 -0.00020 -0.00015 -0.00007 -0.00015 -0.00010 0.00011 0.00016 0.00016 0.00012 0.00018 0.00017 0.00010 0.00015 0.00015 -0.00024 -0.00018 -0.00012 -0.00025 -0.00020 -0.00014 -0.00026 -0.00020 -0.00015 -0.00009 -0.00011 -0.00016 -0.00012 -0.00014 -0.00020 -0.00007 -0.00010 -0.00015 0.00011 0.00016 0.00016 0.00012 0.00017 0.00017 0.00010 0.00015 0.00015 -0.00024 -0.00018 -0.00012 -0.00025 -0.00020 -0.00014 -0.00026 -0.00020 -0.00015 0.00004 0.00006 0.00010 0.00010 0.00013 0.00016 0.00006 0.00009 0.00013 -0.00011 -0.00014 -0.00012 -0.00012 -0.00015 -0.00013 -0.00014 -0.00016 -0.00015 -0.00028 -0.00038 -0.00029 -0.00040 -0.00019 -0.00029 -0.00028 -0.00038 -0.00029 -0.00039 -0.00019 -0.00029 0.00001 -0.00010 0.00011 -0.00001 0.00006 0.00006 -0.00003 -0.00003 0.00001 -0.00011 0.00011 -0.00001 0.00006 0.00006 -0.00003 -0.00003 -0.00006 -0.00008 0.00005 0.00004 -0.00006 -0.00007 0.00005 0.00004 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00005 0.00002 -0.00004 0.00003 -0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00006 0.00004 -0.00003 0.00001 -0.00006 0.00003 -0.00003 3.46934 3.46935 3.45168 3.45169 2.79998 2.80087 1.94798 2.79998 2.80086 1.94798 2.92845 2.92607 2.91860 2.10703 2.92846 2.92606 2.91861 2.10703 2.92419 2.09974 2.09538 2.91948 2.08833 2.10057 2.09538 2.09974 2.10057 2.08833 2.11833 2.09661 2.11833 2.09661 2.87115 2.08627 2.10948 2.87116 2.08627 2.10948 2.67965 2.68096 2.67965 2.68096 2.65933 2.65933 2.66140 2.66140 2.66826 2.06557 2.66826 2.06557 2.66793 2.06571 2.66793 2.06571 2.06823 2.06823 1.99041 1.94069 1.93662 1.99045 1.94069 1.93662 1.92530 1.93692 1.87570 1.95817 1.88054 1.88393 1.92530 1.93696 1.87569 1.95814 1.88055 1.88393 1.95262 1.89970 1.92201 1.90590 1.91813 1.86314 1.94704 1.91085 1.89458 1.94042 1.90949 1.85882 1.95260 1.92202 1.89971 1.91813 1.90590 1.86315 1.94705 1.89459 1.91085 1.90949 1.94042 1.85882 1.94433 1.96283 1.88030 1.90538 1.90584 1.86256 1.94430 1.96284 1.88030 1.90540 1.90584 1.86256 1.93231 1.87765 1.97385 1.90410 1.89894 1.87508 1.93231 1.87766 1.97386 1.90411 1.89892 1.87508 2.13139 2.14762 2.00400 2.13138 2.14764 2.00400 2.07643 2.04207 2.16462 2.07643 2.04207 2.16462 2.08696 2.04065 2.15557 2.08696 2.04065 2.15557 2.06837 2.10034 2.11448 2.06837 2.10034 2.11448 2.07607 2.09586 2.11125 2.07607 2.09586 2.11125 2.09772 2.09272 2.09274 2.09772 2.09273 2.09274 -3.08726 1.05031 -0.99734 0.99025 -1.15537 3.08016 3.02232 0.94317 -1.12461 -1.05306 -3.13221 1.08320 -3.08700 1.05056 -0.99710 0.99046 -1.15517 3.08035 3.02234 0.94319 -1.12461 -1.05300 -3.13215 1.08324 -0.95440 1.15332 -3.09300 -3.13575 -1.02802 1.00884 1.09128 -3.08418 -1.04732 0.96879 3.12411 -1.13650 3.13796 -0.98990 1.03267 -1.07389 1.08144 3.10401 -2.99120 -0.81303 1.21727 1.12928 -2.97574 -0.94544 -0.94005 1.23811 -3.01478 -0.95440 -3.09299 1.15332 -3.13573 1.00886 -1.02801 1.09128 -1.04731 -3.08418 0.96881 -1.13649 3.12413 3.13800 1.03271 -0.98986 -1.07387 3.10402 1.08146 -2.99128 -0.81310 1.21721 1.12920 -2.97581 -0.94550 -0.94012 1.23805 -3.01482 0.96079 3.10159 -1.14333 -1.14334 0.99746 3.03573 3.10159 -1.04079 0.99747 -0.98985 1.10670 -3.12831 -3.12831 -1.03176 1.01642 1.10669 -3.07994 -1.03176 1.48872 -1.63194 -2.73136 0.43116 -0.69066 2.47186 1.48852 -1.63214 -2.73155 0.43097 -0.69085 2.47167 0.00166 -3.12720 3.12392 -0.00494 -0.01538 3.12918 -3.13744 0.00712 0.00166 -3.12720 3.12392 -0.00494 -0.01536 3.12919 -3.13742 0.00712 -3.12893 0.01143 0.00015 3.14051 -3.12894 0.01143 0.00015 3.14052 3.14002 -0.00021 -0.00446 3.13849 3.14000 -0.00022 -0.00447 3.13849 0.00290 -3.14014 -3.13745 0.00269 0.00290 -3.14014 -3.13745 0.00269 -0.00086 -3.14100 3.13936 -0.00078 -0.00086 -3.14100 3.13936 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004719 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.369941e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 23 23 24 24 25 25 26 26 27 28 19 20 21 22 13 15 43 14 16 44 9 10 13 29 11 12 14 30 11 31 32 12 33 34 35 36 37 38 39 40 41 42 17 45 46 18 47 48 19 21 20 22 23 24 25 26 27 49 28 50 27 51 28 52 53 54 1.8359 1.8359 1.8265 1.8265 1.4816 1.4821 1.0308 1.4816 1.4821 1.0308 1.5496 1.5484 1.5445 1.115 1.5496 1.5484 1.5445 1.115 1.5474 1.1111 1.1088 1.5449 1.1051 1.1116 1.1088 1.1111 1.1116 1.1051 1.121 1.1095 1.121 1.1095 1.5193 1.104 1.1163 1.5193 1.104 1.1163 1.418 1.4187 1.418 1.4187 1.4073 1.4073 1.4083 1.4083 1.412 1.0931 1.412 1.0931 1.4118 1.0931 1.4118 1.0931 1.0945 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 14 14 16 9 9 9 10 10 13 11 11 11 12 12 14 7 7 7 11 11 31 7 7 7 12 12 33 8 8 8 9 9 35 8 8 8 10 10 37 5 5 5 7 7 39 6 6 6 8 8 41 5 5 5 17 17 45 6 6 6 18 18 47 15 15 19 16 16 20 1 1 17 2 2 18 3 3 17 4 4 18 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 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 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 27 27 27 28 28 28 15 43 43 16 44 44 10 13 29 13 29 29 12 14 30 14 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 7 39 40 39 40 40 8 41 42 41 42 42 17 45 46 45 46 46 18 47 48 47 48 48 19 21 21 20 22 22 17 23 23 18 24 24 17 25 25 18 26 26 27 49 49 28 50 50 27 51 51 28 52 52 25 53 53 26 54 54 114.0416 111.1946 110.9628 114.0441 111.1948 110.9632 110.3118 110.9778 107.4693 112.1932 107.7466 107.9437 110.3118 110.9799 107.4691 112.1913 107.7468 107.9436 111.8801 108.8455 110.1211 109.2014 109.8992 106.7484 111.5595 109.4843 108.5506 111.1742 109.4071 106.503 111.8792 110.1215 108.8455 109.8992 109.2018 106.7486 111.5601 108.5508 109.4838 109.407 111.1742 106.5028 111.4028 112.4586 107.7393 109.1699 109.1944 106.7152 111.4012 112.4596 107.7391 109.1709 109.1943 106.7152 110.7154 107.5809 113.0942 109.0975 108.8049 107.4271 110.7151 107.5814 113.0947 109.0976 108.8039 107.4273 122.1234 123.0427 114.824 122.1223 123.0439 114.8239 118.9737 117.0003 124.0222 118.9734 117.0005 124.0223 119.5733 116.924 123.5026 119.5734 116.9238 123.5026 118.5083 120.343 121.1487 118.5083 120.3431 121.1486 118.9507 120.0876 120.9617 118.9508 120.0875 120.9617 120.1911 119.9048 119.9041 120.191 119.905 119.904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 43 43 43 13 13 13 43 43 43 16 16 16 44 44 44 14 14 14 44 44 44 10 10 10 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 9 10 10 10 29 29 29 12 12 12 14 14 14 30 30 30 11 11 11 14 14 14 30 30 30 11 11 11 12 12 12 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 45 45 46 46 6 6 47 47 48 48 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 1 1 17 17 2 2 18 18 3 3 17 17 4 4 18 18 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 25 25 25 25 26 26 26 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 7 39 40 7 39 40 17 45 46 17 45 46 8 41 42 8 41 42 18 47 48 18 47 48 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 5 39 40 5 39 40 5 39 40 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 6 41 42 6 41 42 6 41 42 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 19 21 19 21 19 21 20 22 20 22 20 22 1 23 1 23 3 25 3 25 2 24 2 24 4 26 4 26 27 49 27 49 28 50 28 50 27 51 27 51 28 52 28 52 25 53 25 53 26 54 26 54 23 53 23 53 24 54 24 -176.9653 60.1016 -57.2203 56.654 -66.2791 176.399 173.1528 54.0252 -64.4415 -60.3455 -179.473 62.0602 -176.9504 60.1157 -57.2067 56.6661 -66.2678 176.4098 173.1531 54.0253 -64.4423 -60.3425 -179.4704 62.062 -54.6782 66.09 -177.2094 -179.6581 -58.89 57.8107 62.5298 -176.702 -60.0014 55.5012 178.9892 -65.1258 179.7849 -56.7271 59.158 -61.535 61.953 177.838 -171.3693 -46.573 69.7512 64.7176 -170.486 -54.1618 -53.8461 70.9502 -172.7256 -54.6783 -177.2091 66.0898 -179.6573 57.812 -58.8892 62.5299 -60.0009 -176.7021 55.5021 -65.1251 178.9903 179.7872 59.16 -56.7246 -61.5339 177.8389 61.9543 -171.3741 -46.5769 69.7479 64.7126 -170.4901 -54.1654 -53.8502 70.9471 -172.7282 55.047 177.7044 -65.5139 -65.5142 57.1432 173.9249 177.7045 -59.6381 57.1437 -56.7078 63.4171 -179.2317 -179.2319 -59.107 58.2441 63.4166 -176.4585 -59.1073 85.3131 -93.4817 -156.4788 24.7264 -39.5613 141.6439 85.302 -93.4931 -156.4895 24.7155 -39.5722 141.6328 0.0942 -179.1693 178.9812 -0.2823 -0.8845 179.2853 -179.76 0.4098 0.0943 -179.1695 178.9814 -0.2824 -0.8837 179.2857 -179.7593 0.4101 -179.2711 0.659 0.0057 179.9359 -179.2715 0.6589 0.0057 179.936 179.9079 -0.0126 -0.2577 179.8218 179.9072 -0.0131 -0.2581 179.8217 0.1693 -179.9178 -179.7603 0.1526 0.1693 -179.9179 -179.7605 0.1523 -0.0499 -179.9628 179.8699 -0.043 -0.0497 -179.9625 179.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 434.0607999999997 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-0.00211 -0.00166 0.00015 0.00009 0.00692 -0.04449 0.04563 -0.00981 -0.00871 -0.03292 -0.03620 -0.01833 -0.01150 0.02360 0.03684 0.03306 0.00294 -0.02019 -0.01432 0.05272 -0.06057 0.10393 0.05243 0.01065 -0.03058 -0.05791 -0.02448 -0.03863 -0.06461 0.03520 -0.00700 0.00859 0.00524 0.01763 -0.00951 0.00086 0.00179 0.00084 0.00055 -0.00006 -0.00247 -0.05371 0.04294 -0.03097 -0.02811 -0.02605 -0.00625 0.00566 0.00072 -0.00095 -0.00199 0.00006 -0.00008 -0.00744 0.00672 -0.00015 -0.00063 -0.00260 0.00242 0.09644 -0.11288 0.00336 -0.01907 -0.01909 -0.01539 -0.00804 0.01010 0.00155 0.01015 -0.14834 0.24328 -0.35106 0.48466 -0.67880 -0.12741 0.07359 -0.52255 -0.30495 0.29550 0.19111 0.02156 0.15252 -0.05867 -0.04937 -0.04084 -0.00958 -0.19602 0.13753 -0.25836 0.17412 -0.00081 0.29263 -0.38165 -0.46329 -0.42950 -0.36511 0.07636 0.22362 -0.51612 0.45639 0.17710 0.09588 0.13605 0.15132 0.03388 0.04450 0.19290 0.02688 -0.05597 0.02255 0.11213 -0.05125 -0.11974 0.00630 -0.17441 -0.00919 0.14197 -0.09007 -0.16191 0.11566 -0.03723 0.09119 0.33608 0.15644 0.36956 -0.06520 -0.03638 -0.03803 -0.90470 -0.93429 -1.95717 -1.55987 0.29654 0.59984 -0.37548 -0.09223 0.68940 0.18211 -0.22642 0.39185 0.24453 -0.20715 0.08236 -0.25751 0.24910 -0.59040 0.30076 -0.10025 0.28023 0.11251 -0.28577 -0.22351 -0.35803 -0.12496 -0.01142 0.24039 0.02883 0.21072 0.31169 0.18487 -0.51737 0.53679 -1.17560 1.34769 0.04749 -0.47686 0.60488 -0.59719 0.48202 0.67990 0.03835 -0.06631 -0.00120 -1.73800 -2.01789 -1.26269 0.47634 -0.24097 0.29070 0.60787 -0.63567 0.21158 0.18654 -0.05710 -0.09395 0.08833 0.62914 -0.88667 0.68512 0.19996 -0.06569 0.08699 -0.24031 -0.16855 -0.27529 -0.01849 -0.13111 0.28404 0.02494 -0.03888 -0.07453 -0.02768 -0.09682 -0.07843 0.28521 0.04526 0.69771 0.11948 0.32089 -0.82246 0.40150 0.03192 -0.05381 0.07300 0.01096 -0.45410 -0.78126 -0.56020 -0.35580 -0.17538 0.21859 -0.09723 -0.27781 -0.17692 0.04739 -0.23449 -0.23640 -0.38705 0.75250 -1.55914 1.37599 0.75012 0.77160 0.58988 1.44722 1.88373 1.21730 0.05840 -0.69520 0.37439 0.18690 0.29722 0.76210 0.26002 -0.47083 0.03481 0.54846 0.75554 -1.96062 1.91581 -0.03555 0.25080 0.18240 0.27593 -0.23127 -0.00040 -0.00033 -0.00325 0.00336 0.10196 -0.04494 0.04262 0.03283 0.01205 0.00987 0.00349 -0.00396 -0.12208 -0.13709 0.01586 -0.01549 -0.05760 0.05962 0.02541 0.09750 -0.09827 0.00184 -0.00060 0.00719 -0.01861 -0.00188 0.02176 0.00015 0.00016 0.00292 0.02580 0.05670 -0.04836 -0.00537 -0.00711 0.00320 -0.02102 0.01636 0.01234 -0.01115 -0.02825 -0.03137 0.00291 -0.00286 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 0.0000 0.2514 0.0002 0.2514 -172.7279 -180.7183 -192.7989 0.0036 9.6614 -0.0022 9.3538 1.3634 -10.7172 0.0036 9.6614 -0.0022 -0.1118 57.5796 -0.0311 0.0465 184.1447 -0.1028 -0.0140 -2.3529 -0.0347 32.9449 -30507.4611 -3646.6284 -1983.9651 -0.1225 695.8287 -0.0693 -0.1059 55.1344 -0.0388 -5243.6950 -5620.0340 -963.9366 -0.1731 14.5244 0.1093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.0607999999997 AuxInfo=1/0/N:27,28,23,25,24,26,9,10,11,12,13,14,15,16,7,8,17,18,19,21,20,22,1,3,2,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54ClClClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s5s7;s6s8;s5;s6;s15;s16;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s16;s16;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2138778 0.0370388 0.0355615 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= 321 321 322 322 322 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 27966 NPrTT= 136122 LenC2= 19150 LenP2D= 55256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.80D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 324 324 324 324 324 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2801.36094514883 -2801.49609603247 -0.135150883647 -2801.94786224124 -0.451766208763 -2801.94308488051 0.004777360732 -2801.96811458895 -0.025029708440 -2801.97318334235 -0.005068753408 -2801.97324653770 -0.000063195344 -2801.97325474403 -0.000008206331 -2801.97316992711 0.000084816922 -2801.97317817125 -0.000008244147 -2801.97317618053 0.000001990720 -2801.97317865940 -0.000002478865 -2801.97317867026 -0.000000010862 -2801.97317867073 -0.000000000467 -2801.97317867081 -0.000000000080 -2801.97317867074 0.000000000069 -2801.97317867 16 2.793821929623e+03 -1.262533466477e+04 4.021232440587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 939524096 MDV= 939253083 LenX= 939253083 LenY= 939120146 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. -1.23754892e-05 9.89123753e-02 6.45611145e-05 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 17 17 17 17 7 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 -0.002082008 -0.037129753 -0.023574654 0.002056717 -0.037091818 0.023625440 0.023873983 0.003725948 0.032762006 -0.023871413 0.003680044 -0.032829825 0.002715680 0.012109739 0.005137652 -0.002592429 0.012150553 -0.005094353 0.000050802 0.001891672 0.009912348 0.000041789 0.001847647 -0.009817078 -0.001045254 -0.000881690 -0.003315494 0.001992909 0.001908336 -0.006418489 0.001018431 -0.000851712 0.003288209 -0.002051391 0.001983171 0.006435148 0.008583509 -0.003340229 -0.005028478 -0.008734592 -0.003314506 0.004926940 -0.007898280 -0.003775986 0.006164004 0.007916383 -0.003784477 -0.006066175 0.018916144 -0.030921237 0.012481142 -0.018959735 -0.030963768 -0.012437189 -0.007240295 0.036851672 0.011107768 0.007204467 0.036784687 -0.011243178 -0.022290759 0.010375540 -0.024524937 0.022345424 0.010427339 0.024605166 -0.010900014 0.002129695 -0.013489811 0.010949227 0.002216580 0.013591323 -0.001459515 0.015607809 0.006179263 0.001465479 0.015574054 -0.006177500 -0.002515362 0.003610452 -0.001427050 0.002450842 0.003537349 0.001349018 -0.001136289 0.000443958 -0.009070804 0.001118610 0.000466830 0.009017842 -0.000328119 0.000639030 0.008280896 -0.004878133 -0.006464790 -0.001352687 -0.006803602 0.002940917 0.000603700 -0.001292298 -0.000730859 0.008198583 0.004908561 -0.006525822 0.001382351 0.000326595 0.000628410 -0.008292809 0.001295873 -0.000736447 -0.008227251 0.006819701 0.002941620 -0.000616479 -0.004945123 -0.015833486 0.000163667 0.000118954 0.002195783 0.006535742 0.004985318 -0.015889865 -0.000130977 -0.000088860 0.002172774 -0.006479851 0.000190776 0.003408903 -0.010184273 -0.000222760 0.003418526 0.010113992 0.005869641 0.005452067 0.005305652 -0.010874604 -0.009503509 -0.005191598 -0.005872103 0.005453525 -0.005363967 0.010863342 -0.009491799 0.005210638 -0.002505838 -0.002451450 -0.004586854 0.002463982 -0.002437412 0.004536769 0.001752871 0.003460573 0.004104349 -0.001746707 0.003461910 -0.004103118 -0.003033003 0.004284699 -0.001612946 0.003072473 0.004338806 0.001638215 0.037129753 0.011220709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2802.00873259968 -2802.00874362449 -0.000011024815 -2802.00874331242 0.000000312073 -2802.00874372899 -0.000000416567 -2802.00874373849 -0.000000009497 -2802.00874374070 -0.000000002216 -2802.00874374076 -0.000000000060 -2802.00874374081 -0.000000000053 -2802.00874374 8 2.791749458222e+03 -1.251384759322e+04 3.966788635780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 939524096 MDV= 939253083 LenX= 939253083 LenY= 939120146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713399 -100.713397 -100.708028 -100.708025 -13.977969 -13.977968 -9.980757 -9.980755 -9.979343 -9.979341 -9.945022 -9.945020 -9.932070 -9.932069 -9.930848 -9.930846 -9.929737 -9.929735 -9.929398 -9.929396 -9.911128 -9.911124 -9.890496 -9.890493 -9.884609 -9.884527 -9.870530 -9.870448 -9.192391 -9.192388 -9.187036 -9.187033 -7.018019 -7.018017 -7.012816 -7.012814 -7.004535 -7.004532 -7.004134 -7.004131 -6.999136 -6.999134 -6.998630 -6.998628 -0.837831 -0.837769 -0.814608 -0.814053 -0.794714 -0.794711 -0.756702 -0.756636 -0.746220 -0.713697 -0.706537 -0.681424 -0.674619 -0.674609 -0.654558 -0.634916 -0.615938 -0.586535 -0.556576 -0.553589 -0.552977 -0.546814 -0.546791 -0.534525 -0.508677 -0.488324 -0.472151 -0.471937 -0.453225 -0.452902 -0.431437 -0.425318 -0.419666 -0.414243 -0.411771 -0.406064 -0.398805 -0.396240 -0.396188 -0.392588 -0.391887 -0.375805 -0.374463 -0.366218 -0.360940 -0.360330 -0.351382 -0.351130 -0.343480 -0.338719 -0.334545 -0.329940 -0.327608 -0.320941 -0.317330 -0.316765 -0.315460 -0.303279 -0.295512 -0.286118 -0.285008 -0.284841 -0.280174 -0.279866 -0.275999 -0.270428 -0.270350 -0.262629 -0.250261 -0.243541 -0.235956 -0.235148 -0.228018 -0.228015 -0.166706 -0.164869 -0.060904 -0.060813 -0.057884 -0.057881 -0.043438 -0.043398 0.001124 0.001127 0.064613 0.066317 0.081719 0.087477 0.092228 0.093727 0.105015 0.107444 0.113055 0.114005 0.115096 0.120783 0.120945 0.127901 0.129586 0.133247 0.134843 0.142589 0.142922 0.147358 0.151347 0.154396 0.164949 0.172214 0.172708 0.174254 0.180376 0.187404 0.190703 0.194633 0.194834 0.198516 0.202815 0.208183 0.209134 0.213443 0.214808 0.216650 0.222463 0.233458 0.236478 0.237647 0.238792 0.241722 0.248903 0.258286 0.261432 0.263190 0.263294 0.265233 0.266741 0.279670 0.289168 0.296887 0.299059 0.312691 0.319280 0.322812 0.325092 0.326297 0.330246 0.332415 0.337927 0.339381 0.341686 0.344398 0.346236 0.348521 0.350268 0.350427 0.354839 0.365050 0.366518 0.370969 0.378841 0.381374 0.383350 0.389096 0.390832 0.394569 0.396041 0.401774 0.405476 0.406152 0.412707 0.421017 0.422735 0.426612 0.427750 0.445631 0.454860 0.455933 0.471756 0.478829 0.478853 0.492912 0.503603 0.514513 0.518213 0.522991 0.524286 0.524530 0.528735 0.535766 0.537387 0.538438 0.542816 0.550179 0.588040 0.593458 0.593548 0.594750 0.618497 0.624702 0.648570 0.657796 0.662127 0.674584 0.678652 0.680069 0.689321 0.693681 0.700707 0.713861 0.715387 0.718613 0.731132 0.749550 0.750639 0.758726 0.759074 0.769984 0.771804 0.792694 0.814121 0.824787 0.837820 0.839577 0.863388 0.866285 0.873879 0.884261 0.898032 0.909047 0.915068 0.916382 0.920698 0.934906 0.946444 0.963299 0.969101 1.005463 1.012474 1.018138 1.018399 1.020968 1.025963 1.029054 1.039359 1.059137 1.068618 1.072962 1.082943 1.103730 1.108378 1.118280 1.122857 1.132202 1.154208 1.161837 1.167302 1.170093 1.172917 1.182105 1.187226 1.205944 1.212794 1.229626 1.238278 1.239330 1.244254 1.250675 1.278107 1.349754 1.372736 1.415385 1.417290 1.459151 1.491659 1.502607 1.594085 1.616018 5.876348 5.876460 5.880316 5.880424 5.900914 5.900917 5.910538 5.910600 5.927773 5.927889 5.934661 5.934890 8.812380 8.812815 8.866484 8.866709 22.283460 22.288943 22.483813 22.522883 22.524015 22.546295 22.546759 22.568219 22.608727 22.620647 22.624988 22.631486 22.632966 22.648775 22.660696 22.669551 22.675602 22.702282 22.706583 22.724732 22.765227 22.765242 31.521982 31.529359 217.713130 217.713705 217.777798 217.778047 137.016860 137.016860 137.016842 137.016842 22.048710 22.048832 15.955589 15.955594 15.955622 15.955623 15.954244 15.954247 15.955814 15.955815 15.954721 15.954721 15.954664 15.954665 15.957523 15.957526 15.958168 15.958543 15.958229 15.958539 15.958262 15.956994 15.958237 15.956686 21.398173 21.398173 21.398161 21.398161 20.479366 20.479366 20.479107 20.479107 20.497382 20.497382 20.497436 20.497436 20.497420 20.497420 20.497658 20.497659 1.754525 1.756139 1.799654 1.810669 2.571294 2.571326 2.387485 2.411966 1.379461 1.758154 1.857025 1.599480 2.112987 2.112918 1.400724 1.561841 1.599740 1.559596 1.592224 1.773612 1.740859 1.569664 1.493396 1.370860 1.336881 1.088149 1.273078 1.245956 1.293137 1.301101 1.288197 1.572944 1.413098 1.507660 1.500669 1.332873 1.113984 1.713424 1.710146 1.140426 1.171248 1.350145 1.247327 1.106550 1.189503 1.197344 1.433694 1.403243 1.361410 1.554217 1.394262 1.579872 1.551087 1.435015 1.204269 1.765456 1.588301 1.476424 1.356504 1.147810 1.869892 1.852261 2.186526 2.350776 1.330565 2.406638 2.405174 1.102453 1.468860 1.355516 1.564069 1.579800 1.743305 1.743265 1.661515 1.668729 1.544825 1.545506 1.573432 1.573450 2.728778 2.729332 2.731513 2.731528 1.589587 1.675419 1.332931 1.328445 1.148286 1.180111 1.244838 1.084882 1.215797 1.411141 1.146254 1.269261 1.253840 1.261843 1.408372 1.242163 1.299793 1.067978 1.156011 1.379852 1.425472 1.034460 1.306144 1.243467 1.258998 1.539131 1.318540 1.308785 1.389795 1.324189 1.422778 1.200029 1.304348 1.435777 1.315216 1.318932 1.367785 1.287044 1.295668 1.172947 1.292543 1.523264 1.297131 1.483320 1.355336 1.359149 1.779914 1.466146 1.333926 1.576168 1.326649 1.052715 1.405257 1.633353 1.998442 1.655810 1.547783 1.923222 1.445879 1.419582 2.028601 1.698554 1.776733 1.679936 1.541549 1.591929 1.759613 1.509074 2.323684 1.713490 1.977464 1.599410 1.602089 1.606410 1.829770 1.786372 2.066367 2.152465 1.618163 2.056939 2.059208 1.585751 1.740183 2.021634 2.116057 1.929619 2.038917 2.130861 1.838218 2.014262 2.021349 1.951717 1.712457 2.383586 2.430034 2.092395 2.204654 2.663000 2.539006 2.194086 2.213135 2.406208 2.141833 2.243559 2.416371 2.556148 2.214630 2.306931 2.029972 3.237661 3.333537 2.232078 2.128133 2.271776 2.605216 3.119450 2.966927 2.244334 2.754957 2.459025 2.825230 3.160138 2.645715 2.441801 2.626940 2.495297 2.497198 2.915549 2.908752 2.632959 2.692164 2.304079 2.611466 2.562019 2.614504 2.170746 2.398241 2.846834 2.868906 2.819606 2.756010 2.799733 2.992836 2.835222 2.969990 2.912893 2.950086 2.959155 2.974472 3.016829 3.051073 2.931624 2.985570 3.133268 3.189156 3.032133 3.086308 2.939637 3.147453 2.782488 3.094951 2.875084 2.882024 2.764005 2.854681 2.701240 2.685127 2.724358 2.833655 3.002868 3.135082 3.172447 3.208332 2.851170 2.733959 2.703933 2.754528 2.938469 2.837883 2.979110 3.269417 3.137678 2.793229 2.932793 2.863947 3.058298 3.086853 3.018080 3.170325 2.967924 3.645179 3.469618 16.516861 16.516843 16.517081 16.517054 16.581810 16.581813 16.579012 16.578957 16.511816 16.511737 16.510860 16.510766 34.859316 34.859798 34.898447 34.898571 57.406082 57.405907 57.417934 57.406563 57.406868 57.407492 57.407354 57.410785 57.398686 57.401020 57.413317 57.395913 57.397549 57.406069 57.395811 57.390930 57.388719 57.368470 57.386155 57.387871 57.384472 57.384477 80.072964 80.072627 561.933328 561.933981 562.003159 562.003455 2.791749458222D+03 PT6872.700S 2017-07-27T08:33:08.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74381 1.22404 0.97452 1.00937 1.08925 0.92211 1.80270 1.78920 1.79702 0.22718 0.22790 0.22750 0.92430 0.75660 0.85394 0.94934 0.65746 0.82538 0.74381 1.22404 0.97452 1.00937 1.08925 0.92211 1.80270 1.78922 1.79700 0.22718 0.22790 0.22750 0.92430 0.75690 0.85365 0.94938 0.65795 0.82484 0.74382 1.22404 0.97458 1.00928 1.09129 0.91955 1.79607 1.80330 1.78942 0.22759 0.22688 0.22802 0.84145 0.93490 0.75812 0.80748 0.93923 0.67431 0.74382 1.22404 0.97458 1.00928 1.09130 0.91953 1.79609 1.80331 1.78940 0.22758 0.22688 0.22802 0.84167 0.93496 0.75787 0.80782 0.93931 0.67378 1.15936 0.83090 0.83943 0.76078 0.97008 1.12820 0.95652 0.12792 0.36592 0.10044 1.15936 0.83089 0.83945 0.76084 0.96998 1.12801 0.95673 0.12785 0.36573 0.10068 1.17429 0.81407 0.72513 0.53544 0.86700 0.87375 0.89564 -0.01405 0.01381 0.11017 1.17429 0.81407 0.72513 0.53543 0.86699 0.87379 0.89562 -0.01423 0.01373 0.11014 1.17425 0.81415 0.72197 0.62791 0.87774 0.89311 0.90760 0.09864 0.16227 0.20360 1.17424 0.81417 0.72189 0.62248 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1.17430 0.81417 0.72070 0.64450 0.86927 0.88517 0.89924 0.10325 0.15862 0.19259 1.17429 0.81419 0.72127 0.63803 0.87295 0.89188 0.89438 0.07856 0.17354 0.18124 1.17435 0.81417 0.72956 0.66315 0.86151 0.84913 0.91183 0.08966 0.14275 0.19603 1.17435 0.81417 0.72956 0.66315 0.86150 0.84907 0.91190 0.08967 0.14268 0.19612 1.17428 0.81419 0.72550 0.69039 0.82967 0.89212 0.93055 0.07352 0.13660 0.20514 1.17428 0.81419 0.72550 0.69039 0.82970 0.89208 0.93057 0.07355 0.13650 0.20520 1.17437 0.81386 0.75577 0.34799 0.83041 0.90063 0.85647 0.03187 -0.17441 -0.18208 1.17437 0.81386 0.75577 0.34799 0.83040 0.90063 0.85648 0.03188 -0.17424 -0.18226 1.17451 0.81381 0.74511 0.72109 0.87518 0.79859 0.85197 0.18123 0.04793 0.06704 1.17451 0.81381 0.74511 0.72108 0.87517 0.79871 0.85186 0.18124 0.04800 0.06695 1.17451 0.81381 0.74439 0.74325 0.81357 0.94121 0.77234 0.16953 0.06977 0.06815 1.17451 0.81381 0.74439 0.74325 0.81357 0.94120 0.77234 0.16954 0.06985 0.06808 1.17437 0.81409 0.75371 0.51283 0.83028 0.88563 0.90398 0.19124 -0.00317 0.18260 1.17437 0.81409 0.75371 0.51283 0.83028 0.88559 0.90402 0.19125 -0.00315 0.18258 1.17437 0.81408 0.75418 0.51114 0.81792 0.91532 0.88564 0.14436 0.11476 0.11056 1.17437 0.81408 0.75418 0.51114 0.81792 0.91526 0.88571 0.14437 0.11468 0.11062 1.17441 0.81416 0.75651 0.53426 0.81790 0.91915 0.86749 0.18266 0.10233 0.04317 1.17441 0.81416 0.75651 0.53426 0.81789 0.91914 0.86751 0.18267 0.10246 0.04303 0.51497 0.30285 0.51497 0.30285 0.51286 0.29506 0.51490 0.29037 0.51241 0.25118 0.51286 0.30935 0.51490 0.29037 0.51286 0.29506 0.51286 0.30935 0.51241 0.25117 0.51335 0.29941 0.51536 0.27844 0.51335 0.29940 0.51536 0.27844 0.50408 0.24407 0.50408 0.24407 0.51232 0.25659 0.50957 0.27801 0.51232 0.25659 0.50957 0.27801 0.51094 0.22829 0.51094 0.22829 0.51089 0.22849 0.51089 0.22848 0.51379 0.24513 0.51379 0.24513 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 Cl Cl Cl Cl N 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 -0.061637 -0.061633 -0.051554 -0.051560 -0.279353 -0.279363 0.006119 0.006134 -0.461801 -0.440328 -0.461804 -0.440321 -0.432146 -0.432164 -0.471950 -0.471948 0.645116 0.645118 -0.276459 -0.276443 -0.310521 -0.310539 -0.245567 -0.245568 -0.242339 -0.242337 -0.212044 -0.212043 0.182183 0.182185 0.192076 0.194737 0.236407 0.177789 0.194737 0.192075 0.177786 0.236416 0.187241 0.206198 0.187254 0.206193 0.251843 0.251850 0.231086 0.212427 0.231089 0.212423 0.260763 0.260764 0.260625 0.260626 0.241081 0.241082 0.00000 1.32369117e-04 3.95429520e-01 -1.32254329e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 1.0051 -0.0003 1.0051 -173.5948 -178.1075 -195.3878 0.0034 10.1220 -0.0062 8.7685 4.2559 -13.0244 0.0034 10.1220 -0.0062 0.0133 60.5553 0.0805 0.0381 216.2071 -0.0492 -0.0286 -4.0719 0.0002 47.0516 -30966.6801 -3849.5572 -2266.1349 0.2636 719.5707 0.1387 0.2530 121.7828 0.3296 -5179.7891 -5744.4960 -1051.5320 -0.2158 44.6274 0.0284 0 -2802.0087437 3.866E-9 1.132E-5 6.5191916,3.1641638,-9.6833554,0.0025193,7.5254379,-0.0045881 C01 [X(C22H26Cl4N2)] 0.0001324 0.3954295 -0.0001323 @ 0.000001498 -0.000009144 -0.000006278 -0.000001533 -0.000009216 0.000006245 0.000010806 0.000006473 0.000021293 -0.000010686 0.000006400 -0.000021167 0.000029166 0.000008126 -0.000027319 -0.000029303 0.000008200 0.000027345 -0.000006297 0.000017558 -0.000001868 0.000006404 0.000017456 0.000001821 0.000005831 -0.000014593 0.000003134 -0.000001508 -0.000001038 -0.000008251 -0.000005862 -0.000014527 -0.000003190 0.000001449 -0.000000896 0.000008177 0.000003515 -0.000024967 -0.000001260 -0.000003787 -0.000025140 0.000001232 -0.000031638 -0.000005673 0.000018616 0.000031813 -0.000005604 -0.000018730 0.000009848 -0.000009793 -0.000004793 -0.000009710 -0.000010147 0.000005006 0.000003249 0.000026621 0.000007468 -0.000003197 0.000026391 -0.000007504 -0.000028613 -0.000003506 -0.000045683 0.000028440 -0.000003386 0.000045472 0.000001480 -0.000005512 -0.000002646 -0.000001486 -0.000005592 0.000002678 0.000000773 0.000003664 -0.000000189 -0.000000695 0.000003482 0.000000244 0.000004965 0.000000130 -0.000003871 -0.000004862 0.000000000 0.000003914 0.000000696 0.000001053 0.000005232 -0.000000732 0.000000980 -0.000005173 0.000000548 0.000001288 -0.000003435 0.000003224 0.000004080 0.000000596 -0.000000895 -0.000002666 0.000002208 0.000002389 -0.000000804 -0.000001148 -0.000003288 0.000004107 -0.000000659 -0.000000612 0.000001291 0.000003393 -0.000002384 -0.000000749 0.000001173 0.000000892 -0.000002754 -0.000002236 0.000010527 0.000013034 -0.000006852 -0.000011385 -0.000000396 -0.000009205 -0.000010532 0.000013044 0.000006855 0.000011366 -0.000000474 0.000009082 -0.000011084 -0.000004777 0.000004958 0.000011136 -0.000004815 -0.000004820 -0.000002969 0.000003283 -0.000009570 0.000011975 0.000008887 -0.000006757 0.000002950 0.000003261 0.000009540 -0.000012053 0.000008709 0.000006730 0.000003309 -0.000002201 -0.000003148 -0.000003255 -0.000002388 0.000003202 0.000001696 -0.000005094 -0.000004277 -0.000001635 -0.000005181 0.000004350 0.000000596 -0.000003154 -0.000005017 -0.000000538 -0.000003332 0.000005081 434.0607999999997 AuxInfo=1/0/N:27,28,23,25,24,26,9,10,11,12,13,14,15,16,7,8,17,18,19,21,20,22,1,3,2,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54ClClClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s5s7;s6s8;s5;s6;s15;s16;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s16;s16;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102050 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 434.0607999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,9,10,11,12,13,14,15,16,7,8,17,18,19,21,20,22,1,3,2,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54ClClClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s5s7;s6s8;s5;s6;s15;s16;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s16;s16;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16984.inp" -scrdir="/scratch/" chk=000102050-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 000102050 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 35 35 35 35 14 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 34.9688527 34.9688527 34.9688527 34.9688527 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 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 3 3 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000046 0.000012 0.020884 0.006088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.112520e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2953.3007442811 364 824 364 120 120 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 54 54 54 1.00e+00 60 F C22H26Cl4N2 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 0 434.0607999999997 AuxInfo=1/0/N:27,28,23,25,24,26,9,10,11,12,13,14,15,16,7,8,17,18,19,21,20,22,1,3,2,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:54ClClClClNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s5s7;s6s8;s5;s6;s15;s16;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s16;s16;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2138778 0.0370388 0.0355615 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= 27966 NPrTT= 136122 LenC2= 19150 LenP2D= 55256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.80D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 324 324 324 324 324 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2801.47808204054 -2801.22987110476 0.248210935787 -2801.78831852069 -0.558447415932 -2801.96180624542 -0.173487724731 -2802.00201409661 -0.040207851192 -2802.00713354826 -0.005119451647 -2802.00845996513 -0.001326416868 -2802.00856415729 -0.000104192164 -2802.00857600124 -0.000011843946 -2802.00873801353 -0.000162012292 -2802.00874541602 -0.000007402492 -2802.00874315556 0.000002260457 -2802.00874607739 -0.000002921822 -2802.00874613993 -0.000000062542 -2802.00874614034 -0.000000000410 -2802.00874614044 -0.000000000106 -2802.00874614055 -0.000000000106 -2802.00874614 17 2.791749454461e+03 -1.251384755502e+04 3.966788610136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421114 IEndB= 421114 NGot= 939524096 MDV= 939252483 LenX= 939252483 LenY= 939119546 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523188 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= 550000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.93D-14 1.00D-09 XBig12= 4.70D+02 5.68D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 8.87D+01 1.23D+00. 162 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 6.08D-01 7.38D-02. 162 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 5.00D-04 1.68D-03. 94 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 8.94D-08 1.41D-05. 6 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 1.53D-11 2.43D-07. 3 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 4.38D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 751 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.166 0.003 298.648 56.279 -0.002 261.948 396.254 0.007 542.542 139.415 -0.003 524.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8679.700S 2017-07-27T09:09:57.000+02:00 -100.71340 -100.71340 -100.70803 -100.70803 -13.97797 -13.97797 -9.98076 -9.98075 -9.97934 -9.97934 -9.94502 -9.94502 -9.93207 -9.93207 -9.93085 -9.93085 -9.92974 -9.92974 -9.92940 -9.92940 -9.91113 -9.91112 -9.89050 -9.89049 -9.88461 -9.88453 -9.87053 -9.87045 -9.19239 -9.19239 -9.18704 -9.18703 -7.01802 -7.01802 -7.01282 -7.01281 -7.00453 -7.00453 -7.00413 -7.00413 -6.99914 -6.99913 -6.99863 -6.99863 -0.83783 -0.83777 -0.81461 -0.81405 -0.79471 -0.79471 -0.75670 -0.75664 -0.74622 -0.71370 -0.70654 -0.68142 -0.67462 -0.67461 -0.65456 -0.63492 -0.61594 -0.58654 -0.55658 -0.55359 -0.55298 -0.54681 -0.54679 -0.53452 -0.50868 -0.48832 -0.47215 -0.47194 -0.45322 -0.45290 -0.43144 -0.42532 -0.41967 -0.41424 -0.41177 -0.40606 -0.39880 -0.39624 -0.39619 -0.39259 -0.39189 -0.37580 -0.37446 -0.36622 -0.36094 -0.36033 -0.35138 -0.35113 -0.34348 -0.33872 -0.33454 -0.32994 -0.32761 -0.32094 -0.31733 -0.31677 -0.31546 -0.30328 -0.29551 -0.28612 -0.28501 -0.28484 -0.28017 -0.27987 -0.27600 -0.27043 -0.27035 -0.26263 -0.25026 -0.24354 -0.23596 -0.23515 -0.22802 -0.22802 -0.16671 -0.16487 -0.06090 -0.06081 -0.05788 -0.05788 -0.04344 -0.04340 0.00112 0.00113 0.06461 0.06632 0.08172 0.08748 0.09223 0.09373 0.10501 0.10744 0.11305 0.11400 0.11510 0.12078 0.12095 0.12790 0.12959 0.13325 0.13484 0.14259 0.14292 0.14736 0.15135 0.15440 0.16495 0.17221 0.17271 0.17425 0.18038 0.18740 0.19070 0.19463 0.19483 0.19852 0.20282 0.20818 0.20913 0.21344 0.21481 0.21665 0.22246 0.23346 0.23648 0.23765 0.23879 0.24172 0.24890 0.25829 0.26143 0.26319 0.26329 0.26523 0.26674 0.27967 0.28917 0.29689 0.29906 0.31269 0.31928 0.32281 0.32509 0.32630 0.33025 0.33242 0.33793 0.33938 0.34169 0.34440 0.34624 0.34852 0.35027 0.35043 0.35484 0.36505 0.36652 0.37097 0.37884 0.38137 0.38335 0.38910 0.39083 0.39457 0.39604 0.40177 0.40548 0.40615 0.41271 0.42102 0.42273 0.42661 0.42775 0.44563 0.45486 0.45593 0.47176 0.47883 0.47885 0.49291 0.50360 0.51451 0.51821 0.52299 0.52429 0.52453 0.52873 0.53577 0.53739 0.53844 0.54282 0.55018 0.58804 0.59346 0.59355 0.59475 0.61850 0.62470 0.64857 0.65780 0.66213 0.67458 0.67865 0.68007 0.68932 0.69368 0.70071 0.71386 0.71539 0.71861 0.73113 0.74955 0.75064 0.75873 0.75907 0.76998 0.77180 0.79269 0.81412 0.82479 0.83782 0.83958 0.86339 0.86629 0.87388 0.88426 0.89803 0.90905 0.91507 0.91638 0.92070 0.93491 0.94644 0.96330 0.96910 1.00546 1.01247 1.01814 1.01840 1.02097 1.02596 1.02905 1.03936 1.05914 1.06862 1.07296 1.08294 1.10373 1.10838 1.11828 1.12286 1.13220 1.15421 1.16184 1.16730 1.17009 1.17292 1.18211 1.18723 1.20594 1.21279 1.22963 1.23828 1.23933 1.24425 1.25067 1.27811 1.34975 1.37274 1.41538 1.41729 1.45915 1.49166 1.50261 1.59409 1.61602 5.87635 5.87646 5.88032 5.88042 5.90091 5.90092 5.91054 5.91060 5.92777 5.92789 5.93466 5.93489 8.81238 8.81282 8.86648 8.86671 22.28346 22.28894 22.48381 22.52288 22.52401 22.54629 22.54676 22.56822 22.60873 22.62065 22.62499 22.63149 22.63297 22.64878 22.66070 22.66955 22.67560 22.70228 22.70658 22.72473 22.76523 22.76524 31.52198 31.52936 217.71313 217.71370 217.77780 217.77805 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 Cl Cl Cl Cl N 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 -0.061638 -0.061634 -0.051552 -0.051558 -0.279351 -0.279362 0.006113 0.006128 -0.461799 -0.440323 -0.461800 -0.440320 -0.432149 -0.432166 -0.471951 -0.471949 0.645117 0.645118 -0.276457 -0.276439 -0.310525 -0.310542 -0.245567 -0.245568 -0.242339 -0.242336 -0.212043 -0.212042 0.182184 0.182186 0.192076 0.194737 0.236406 0.177788 0.194736 0.192075 0.177786 0.236416 0.187241 0.206199 0.187254 0.206194 0.251843 0.251849 0.231087 0.212427 0.231089 0.212423 0.260764 0.260764 0.260625 0.260625 0.241080 0.241082 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 Cl Cl Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C -0.061638 -0.061634 -0.051552 -0.051558 -0.027508 -0.027513 0.188297 0.188314 -0.074986 -0.026129 -0.074989 -0.026118 -0.038709 -0.038718 -0.028437 -0.028437 0.645117 0.645118 -0.276457 -0.276439 -0.310525 -0.310542 0.015197 0.015195 0.018286 0.018289 0.029038 0.029040 0.00000 -1.29124384e-04 3.95437566e-01 -1.37298493e-05 2.90166340e+02 3.25920919e-03 2.98648208e+02 5.62786619e+01 -1.55153983e-03 2.61948237e+02 -11.9084 -0.0017 -0.0014 0.0007 4.1839 8.1588 9.3157 11.6399 11.6641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2859 10.4843 11.5046 19.1510 24.7965 38.4893 46.7418 51.1689 68.4361 72.0266 107.4451 109.0688 118.7030 136.2300 166.9956 177.6578 193.0437 193.0612 207.4812 215.1621 226.4276 254.0949 264.1946 269.1476 296.1827 301.8306 302.5169 334.6179 368.6383 380.6787 380.7550 390.2218 393.3242 434.5158 448.2725 459.3696 470.1207 471.1721 478.9995 519.6354 519.6647 532.6383 540.7059 586.0261 616.5220 627.1545 684.3342 686.6043 717.2559 717.3621 730.1103 730.1654 770.1135 774.5451 774.8291 787.6553 822.1196 825.5935 841.9159 881.2311 894.0380 894.0566 910.8802 941.5827 946.5407 949.6177 964.4297 967.3269 968.1154 994.0269 1026.0794 1027.1943 1036.8015 1045.0834 1046.9400 1059.8405 1067.7717 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