Gaussian 09 GINC-KIMIK2023 CBGUSER 000029988 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.11079999999976 0 1 AuxInfo=1/0/N:17,11,12,15,16,24,22,23,9,10,13,14,20,21,7,8,19,18,1,2,6,5,4,3/E:(4,5)(7,8)(11,12)(13,14)(19,20)/CRV:6.3,7.3,8.3,13.3,14.3,17.3,18.3,23.1/rA:48ClClOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s7;s8;s9;s10s11;s5;s5;s13;s14;s15s16;s3s4s6;s6;s1s19;s2s19;s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25883.inp" -scrdir="/scratch/" chk=000029988.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 000029988 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 35 35 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 21 22 22 23 23 24 20 21 8 18 18 7 13 14 18 19 45 8 9 25 10 26 11 27 28 12 29 30 12 31 32 33 34 15 35 36 16 37 38 17 39 40 17 41 42 43 44 20 21 22 23 24 46 24 47 48 1.7283 1.7286 1.428 1.3721 1.225 1.4627 1.4697 1.4697 1.3814 1.4136 1.0168 1.5373 1.5352 1.1005 1.5319 1.0947 1.5285 1.0938 1.0974 1.5298 1.0942 1.0978 1.5263 1.0972 1.0961 1.0963 1.096 1.5294 1.0977 1.0927 1.5296 1.0927 1.0977 1.5245 1.0961 1.0976 1.5244 1.0978 1.096 1.0955 1.097 1.3889 1.3889 1.395 1.395 1.3947 1.0872 1.3949 1.0871 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 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 8 7 7 13 18 18 19 5 5 5 8 8 9 3 3 3 7 7 10 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 5 15 15 35 5 5 5 16 16 37 13 13 13 17 17 39 14 14 14 17 17 41 15 15 15 16 16 43 3 3 4 6 6 20 1 1 19 2 2 19 20 20 24 21 21 24 22 22 23 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 13 14 14 19 45 45 8 9 25 9 25 25 7 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 4 6 6 20 21 21 19 22 22 19 23 23 24 46 46 24 47 47 23 48 48 116.2632 110.4696 110.4767 111.1919 128.0139 116.8944 115.0876 110.4702 110.4091 109.2737 111.5135 107.5476 107.5155 109.8468 108.9331 109.6924 110.653 111.8192 105.7907 111.0866 112.5283 110.833 105.1105 109.5326 107.5266 111.9723 112.7558 108.7472 108.4403 108.5651 106.1221 111.9577 109.3853 109.6758 109.2727 109.5702 106.8435 111.8165 109.8542 109.5038 109.2969 109.4778 106.7595 111.1429 111.2273 112.3535 109.812 104.0419 107.9834 111.1506 112.1938 111.2429 104.1681 109.8096 108.0031 111.3419 109.804 109.6223 109.6294 109.4014 106.9389 111.3244 109.63 109.8087 109.3917 109.6444 106.9392 110.4549 110.1047 109.4875 110.1066 109.485 107.138 123.3272 108.9334 127.7393 119.5878 119.5355 120.8767 122.1928 118.2517 119.5556 122.1851 118.2597 119.5552 120.0105 120.9397 119.0498 120.0037 120.9393 119.0569 119.9983 120.0044 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 8 8 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 19 19 45 45 18 18 45 45 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 3 3 3 7 7 7 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 6 6 21 21 6 6 20 20 1 1 19 19 2 2 19 19 20 20 46 46 21 21 47 47 3 3 3 3 3 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 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 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 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 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 18 18 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 19 19 19 19 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 10 26 4 6 8 9 25 8 9 25 15 35 36 15 35 36 16 37 38 16 37 38 3 4 3 4 20 21 20 21 3 10 26 3 10 26 3 10 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 17 39 40 17 39 40 17 39 40 17 41 42 17 41 42 17 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 1 22 1 22 2 23 2 23 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 179.8105 58.4622 -56.8993 30.0035 -150.0313 56.1779 179.9953 -61.9512 179.6321 -56.5504 61.503 -178.0099 59.3022 -61.8861 58.951 -63.7369 175.0747 178.0024 61.8166 -59.2962 -58.9625 -175.1484 63.7388 -179.9885 -0.0253 0.7868 -179.2499 -90.0038 89.9076 89.2326 -90.856 58.428 178.7392 -63.6047 -64.7502 55.561 173.2171 177.6085 -62.0802 55.5759 -178.7539 63.703 -56.7394 -55.5409 -173.084 66.4737 62.1197 -55.4234 -175.8657 66.1745 -56.4491 -173.8592 -54.6809 -177.3045 65.2854 -175.9715 61.4049 -56.0052 54.4176 -66.8563 176.2691 176.3868 55.1128 -61.7618 -68.3504 170.3757 53.501 53.9616 -67.5721 175.4828 179.0056 57.472 -59.4731 -66.1111 172.3553 55.4102 -53.6896 68.165 -175.2259 67.6493 -170.4961 -53.887 -175.6015 -53.7469 62.8622 -55.7996 -177.4032 65.394 67.7011 -53.9025 -171.1053 -176.9343 61.462 -55.7407 55.8118 -65.3634 177.4261 176.836 55.6608 -61.5497 -67.7123 171.1125 53.902 52.3213 174.1404 -68.3179 174.0264 -64.1545 53.3872 -69.0012 52.8179 170.3596 -52.3184 -174.1363 68.3223 68.996 -52.8219 -170.3633 -174.0282 64.1539 -53.3875 -0.0713 179.9185 -179.9815 0.0083 0.0717 -179.9242 179.9819 -0.014 179.9821 -0.0119 -0.008 179.998 -179.9766 0.0043 0.0195 -179.9997 0.0136 -179.9903 -179.9923 0.0038 -0.0194 179.9845 179.9994 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 20100 NPrTT= 99364 LenC2= 16743 LenP2D= 50778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.78D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00420 0.00435 0.00543 0.00620 0.00625 0.00643 0.00783 0.00890 0.01044 0.01632 0.01769 0.01979 0.01993 0.02055 0.02088 0.02155 0.02158 0.02160 0.02161 0.02183 0.02200 0.02230 0.02324 0.03174 0.03539 0.03808 0.03873 0.04078 0.04170 0.04314 0.04417 0.04604 0.04840 0.04901 0.04990 0.05081 0.05165 0.05320 0.05603 0.05692 0.05829 0.05959 0.06185 0.06556 0.06694 0.06911 0.07434 0.07687 0.07871 0.08006 0.08059 0.08106 0.08147 0.08225 0.08344 0.08502 0.08637 0.09183 0.09255 0.09323 0.10054 0.11915 0.12065 0.12337 0.13316 0.15120 0.15362 0.15790 0.15959 0.15997 0.16003 0.16695 0.17597 0.18385 0.18850 0.21085 0.21778 0.22094 0.22659 0.23429 0.24484 0.24930 0.25033 0.25475 0.25566 0.27263 0.27728 0.28107 0.28520 0.28907 0.29125 0.29416 0.29487 0.29590 0.30107 0.30499 0.31072 0.31828 0.32324 0.33666 0.33789 0.33919 0.33935 0.33960 0.33983 0.34002 0.34011 0.34068 0.34118 0.34123 0.34139 0.34160 0.34202 0.34261 0.34349 0.34432 0.34490 0.34629 0.34743 0.35066 0.35147 0.35203 0.35277 0.39302 0.40581 0.42467 0.43186 0.43448 0.44632 0.45040 0.46413 0.46689 0.47963 0.48865 0.51292 0.51821 0.92048 RFO step: Lambda=-6.64291321D-09. 1 2 3 0.00359042 0.00000407 0.00000000 0.00000192 0.00000007 0.00000007 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 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 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0.00004 0.00002 0.00005 0.00003 0.00006 -0.00001 0.00002 0.00005 -0.00002 0.00003 0.00006 -0.00001 -0.00016 -0.00020 -0.00016 -0.00013 -0.00017 -0.00013 -0.00012 -0.00016 -0.00012 0.00008 0.00008 0.00015 -0.00005 -0.00004 0.00003 -0.00008 -0.00007 -0.00001 0.00022 0.00021 0.00023 0.00018 0.00017 0.00019 0.00020 0.00019 0.00021 -0.00036 -0.00038 -0.00041 -0.00035 -0.00037 -0.00040 -0.00037 -0.00039 -0.00042 0.00018 0.00018 0.00024 0.00012 0.00013 0.00019 0.00015 0.00015 0.00021 0.00007 0.00014 -0.00006 0.00001 -0.00003 -0.00012 0.00011 0.00001 0.00006 0.00001 -0.00001 -0.00006 -0.00012 -0.00008 -0.00003 0.00001 0.00000 -0.00003 0.00005 0.00002 0.00002 0.00005 -0.00001 0.00002 3.44730 3.42611 2.83896 2.64298 2.36697 2.82653 2.81244 2.81401 2.63909 2.67337 1.93244 2.91889 2.93492 2.12831 2.91357 2.08588 2.92492 2.08735 2.08909 2.91841 2.08969 2.09604 2.92236 2.09852 2.09178 2.09235 2.09131 2.91686 2.12373 2.08113 2.91395 2.08602 2.12541 2.91715 2.09233 2.09204 2.91830 2.09206 2.09294 2.09115 2.09775 2.68779 2.68837 2.65461 2.66075 2.66964 2.06552 2.66733 2.06590 2.06755 2.02443 2.02161 1.93690 1.92145 2.16748 2.02425 2.07524 1.99711 1.94074 1.91714 1.90945 1.81005 1.88202 1.87393 1.89784 1.87071 1.95509 1.95595 1.90730 1.94918 1.92225 1.88079 1.91422 1.92634 1.86916 1.96190 1.89679 1.88042 1.94127 1.91634 1.86351 1.94092 1.91079 1.91557 1.90846 1.92390 1.86251 1.93447 1.90540 1.91602 1.90710 1.93002 1.86951 1.93630 1.94481 1.91377 1.90058 1.88996 1.87664 1.94995 1.90562 1.92880 1.90944 1.90041 1.86773 1.94347 1.90169 1.89166 1.93408 1.91321 1.87807 1.93089 1.89750 1.90709 1.91299 1.93384 1.88048 1.91228 1.93237 1.90981 1.93264 1.90876 1.86731 2.19608 1.87756 2.20953 2.10728 2.14766 2.02742 2.06539 2.06977 2.14802 2.09554 2.05558 2.13088 2.07255 2.09538 2.11513 2.08675 2.08678 2.10930 2.09905 2.09182 2.09224 -2.56399 1.60049 -0.45945 0.01723 -3.12016 0.58799 2.76222 -1.43908 2.79519 -1.31376 0.76813 -3.03500 1.12737 -0.94821 1.03320 -1.08761 3.12000 2.98035 0.86591 -1.18394 -1.04132 3.12742 1.07758 -3.12372 0.02212 0.21315 -2.92419 -2.17038 1.01682 0.77061 -2.32537 1.07757 -3.12323 -0.97214 -1.11316 0.96923 3.12031 -3.11750 -1.03512 1.11597 3.06841 0.93701 -1.09632 -0.99193 -3.12333 1.12653 0.96567 -1.16573 3.08412 1.10980 -1.04671 -3.05973 -0.95846 -3.11497 1.15519 -3.13674 0.98994 -1.02309 0.99434 -1.11649 3.12783 3.13036 1.01952 -1.01934 -1.09751 3.07484 1.03598 0.93186 -1.16966 3.06906 3.06335 0.96183 -1.08263 -1.16108 3.02058 0.97613 -0.94590 1.15461 -3.07494 1.16630 -3.01637 -0.96274 -3.07455 -0.97405 1.07959 -0.99923 -3.13775 1.10654 1.14732 -0.99120 -3.03008 -3.10021 1.04445 -0.99444 0.99888 -1.10263 3.13252 3.11110 1.00959 -1.03844 -1.13637 3.04531 0.99728 0.93931 3.07590 -1.15330 3.05907 -1.08753 0.96646 -1.15376 0.98282 3.03681 -0.93207 -3.06850 1.16118 1.16017 -0.97626 -3.02977 -3.04998 1.09678 -0.95673 0.00860 -3.13171 3.10760 -0.03271 0.07217 -3.12286 -3.02574 0.06242 3.12966 0.00466 -0.01322 -3.13822 3.04340 -0.06982 -0.04592 3.12405 0.03191 -3.12319 -3.12647 0.00162 -0.00332 -3.13140 3.10952 -0.01856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.015399 0.003591 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.922318e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 21 22 22 23 23 24 20 21 8 18 18 7 13 14 18 19 45 8 9 25 10 26 11 27 28 12 29 30 12 31 32 33 34 15 35 36 16 37 38 17 39 40 17 41 42 43 44 20 21 22 23 24 46 24 47 48 1.8242 1.813 1.5023 1.3986 1.2525 1.4957 1.4882 1.4891 1.3965 1.4147 1.0226 1.5446 1.5531 1.1262 1.5418 1.1038 1.5478 1.1046 1.1055 1.5444 1.1058 1.1092 1.5465 1.1105 1.1069 1.1072 1.1067 1.5435 1.1238 1.1013 1.542 1.1039 1.1247 1.5437 1.1072 1.1071 1.5443 1.1071 1.1075 1.1066 1.1101 1.4223 1.4226 1.4047 1.408 1.4127 1.093 1.4115 1.0932 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 13 18 18 19 5 5 5 8 8 9 3 3 3 7 7 10 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 5 15 15 35 5 5 5 16 16 37 13 13 13 17 17 39 14 14 14 17 17 41 15 15 15 16 16 43 3 3 4 6 6 20 1 1 19 2 2 19 20 20 24 21 21 24 22 22 23 3 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 13 14 14 19 45 45 8 9 25 9 25 25 7 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 4 6 6 20 21 21 19 22 22 19 23 23 24 46 46 24 47 47 23 48 48 115.9789 115.8411 110.9625 110.1025 124.1858 115.9788 118.9029 114.4471 111.1923 109.8375 109.4059 103.6965 107.8282 107.3715 108.7425 107.182 112.0085 112.069 109.2838 111.6772 110.1304 107.761 109.688 110.371 107.0926 112.4089 108.6786 107.7401 111.2257 109.7986 106.7712 111.2034 109.4798 109.7582 109.3472 110.2304 106.7139 110.8422 109.1712 109.7767 109.2677 110.5829 107.1137 110.9404 111.4375 109.6415 108.8924 108.2925 107.5239 111.7309 109.179 110.5091 109.4092 108.8823 107.0108 111.3493 108.9591 108.3872 110.8163 109.6155 107.6073 110.6284 108.7236 109.2678 109.6046 110.8029 107.7424 109.563 110.7177 109.4224 110.7341 109.3641 106.9909 125.8239 107.5773 126.5983 120.7377 123.0532 116.1616 118.3379 118.5896 123.0724 120.0637 117.7771 122.0915 118.7489 120.057 121.187 119.5615 119.5629 120.8553 120.2664 119.852 119.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 8 8 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 19 19 45 45 18 18 45 45 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 3 3 3 7 7 7 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 6 6 21 21 6 6 20 20 1 1 19 19 2 2 19 19 20 20 46 46 21 21 47 3 3 3 3 3 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 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 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 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 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 18 18 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 19 19 19 19 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 10 26 4 6 8 9 25 8 9 25 15 35 36 15 35 36 16 37 38 16 37 38 3 4 3 4 20 21 20 21 3 10 26 3 10 26 3 10 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 17 39 40 17 39 40 17 39 40 17 41 42 17 41 42 17 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 1 22 1 22 2 23 2 23 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 -147.0739 91.541 -26.4899 1.0262 -178.734 33.5528 158.1439 -82.5837 160.0296 -75.3793 43.8931 -173.9087 64.5768 -54.3443 59.1822 -62.3322 178.7466 170.7704 49.6129 -67.8267 -59.6411 179.2014 61.7618 -178.9967 1.2454 12.2117 -167.5462 -124.3275 58.2778 44.159 -133.2357 61.7679 -178.9191 -55.6728 -63.7647 55.5483 178.7946 -178.5967 -59.2837 63.9626 175.7661 53.6374 -62.8575 -56.8474 -178.9761 64.529 55.3004 -66.8283 176.6768 63.5821 -59.9765 -175.3141 -54.9215 -178.4801 66.1823 -179.7249 56.7164 -58.6212 56.9669 -63.9736 179.2062 179.3495 58.4091 -58.4112 -62.8848 176.1747 59.3544 53.3895 -67.0202 175.845 175.5155 55.1058 -62.029 -66.5271 173.0632 55.9285 -54.1867 66.1657 -176.1721 66.8317 -172.816 -55.1537 -176.1521 -55.7997 61.8625 -57.2562 -179.7848 63.3919 65.7395 -56.7891 -173.6125 -177.6247 59.8467 -56.9767 57.2188 -63.1881 179.4673 178.2425 57.8356 -59.509 -65.1207 174.4723 57.1278 53.8391 176.2576 -66.0559 175.2921 -62.2895 55.397 -66.0846 56.3339 174.0204 -53.4138 -175.8225 66.5169 66.4658 -55.9429 -173.6034 -174.7593 62.832 -54.8286 0.4885 -179.4418 178.0557 -1.8746 4.1371 -178.9194 -173.3681 3.5754 179.3129 0.2666 -0.757 -179.8034 174.3805 -3.9955 -2.6297 178.9943 1.8287 -178.9434 -179.1361 0.0918 -0.1914 -179.4192 178.1631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 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1.093028 3.446304 2.188536 10.130179 8.159884 10.317983 8.576677 7.636566 9.316480 10.570672 9.937304 7.661154 9.027737 9.818480 8.081382 11.196265 11.503245 9.550677 8.961113 10.860013 12.372167 11.443257 11.682630 4.862036 0.000000 5.717347 2.869000 6.529327 5.014212 8.226965 4.658926 8.567857 7.542822 9.350680 8.390117 10.075858 9.233424 7.308939 9.547046 7.314113 9.620586 8.813482 5.247345 3.457723 3.893155 2.167153 3.444358 1.093228 2.184093 9.361335 7.131928 10.178992 8.756420 7.860126 9.161173 10.810827 10.735694 8.680689 9.985607 7.830191 6.322401 10.273137 10.024107 6.845818 6.909514 9.420224 10.692026 9.040048 9.306804 5.430964 4.358910 0.000000 4.959610 4.937665 7.537261 6.218723 9.783519 5.369264 9.873763 8.722800 10.371995 9.260962 10.861870 9.842457 9.127715 11.193199 9.314759 11.411030 10.827504 6.270849 3.954869 3.418590 3.428161 2.175213 2.174380 1.094098 10.734239 8.523826 11.278957 9.652133 8.581767 10.150143 11.708525 11.353637 9.102125 10.439532 9.732495 8.081501 11.756870 11.760574 9.025705 8.792226 11.087169 12.510062 11.111286 11.405872 5.921417 2.523361 2.517274 0.000000 0.2884757 0.1238649 0.0954869 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= 289 289 289 289 290 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 99364 LenC2= 16831 LenP2D= 50709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.29D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1878.38086350611 -1878.39301412167 -0.012150615567 -1878.77951828493 -0.386504163253 -1878.56306170563 0.216456579294 -1878.90448295935 -0.341421253717 -1878.92256733895 -0.018084379599 -1878.92466515675 -0.002097817801 -1878.92477451831 -0.000109361556 -1878.92478267551 -0.000008157202 -1878.92450863501 0.000274040502 -1878.92451760807 -0.000008973062 -1878.92451679875 0.000000809316 -1878.92451782676 -0.000001028003 -1878.92451788381 -0.000000057056 -1878.92451788477 -0.000000000959 -1878.92451788494 -0.000000000170 -1878.92451788495 -0.000000000014 -1878.92451788 17 1.873192542291e+03 -9.348501205336e+03 3.132551541093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 4.32682722e-01 4.06248453e-01 -7.88426258e-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 17 17 8 8 7 7 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 -0.015797612 0.033902854 0.000568728 -0.024757111 -0.026302662 -0.002933573 -0.001715514 -0.009875085 -0.036992346 0.016711735 -0.005211878 0.042011347 0.001403423 -0.003998650 -0.002337851 -0.008057678 0.001616536 -0.016656105 0.011782494 -0.006374775 -0.015700590 -0.008714643 0.025081896 0.024162799 0.004042406 0.011345072 -0.000937315 -0.001667246 0.013621939 -0.002760250 0.004541456 0.002290134 -0.000035733 0.000796268 0.004236432 -0.001623237 0.001994110 -0.021222042 -0.005486065 -0.002026416 -0.017386680 -0.013449043 -0.004703040 -0.002481095 -0.000042768 -0.003468614 -0.003370900 0.002044456 -0.002379924 -0.004847712 -0.000476584 0.004899373 -0.003155440 -0.020235733 -0.032156238 0.002183213 0.009304905 0.026461059 -0.016361246 0.001248379 0.029980253 0.006083199 0.002576730 0.013146908 0.009465142 0.000867581 0.010190407 -0.012539370 -0.000228712 0.004194482 -0.000935856 0.000193689 -0.005292074 0.009428809 0.012615629 -0.002548171 -0.006096154 0.003776356 -0.007137112 -0.004309167 -0.001450174 0.002540798 -0.006193370 -0.001386594 0.003674515 -0.006203936 0.005121174 -0.005207778 0.001806299 0.005226693 -0.005287623 0.004566476 0.004560678 -0.000231286 0.004232569 -0.006095932 0.005349123 -0.002992723 -0.004126234 0.003996683 0.006115691 0.001999260 -0.009391363 0.007014867 0.010575987 0.007508711 0.006566223 0.000498989 0.005731047 0.007722940 -0.001238280 -0.010658055 0.008133554 0.008960991 0.000447839 -0.003045541 0.007145947 0.005321152 -0.000857308 -0.003505861 0.005269273 -0.000952361 -0.003547757 -0.006398004 0.002711516 -0.004000437 -0.003543654 -0.006835181 -0.001352249 -0.006078605 0.002814113 0.005091202 -0.008309914 0.001515940 -0.002580760 0.000931165 0.005421061 0.000403701 -0.000722721 -0.005525652 -0.000246861 0.005335718 -0.000801689 0.000471823 0.042011347 0.010488717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1878.95863244054 -1878.95883360119 -0.000201160654 -1878.95882982193 0.000003779264 -1878.95883603834 -0.000006216414 -1878.95908397507 -0.000247936724 -1878.95909233215 -0.000008357083 -1878.95908927194 0.000003060211 -1878.95909281744 -0.000003545501 -1878.95909293933 -0.000000121887 -1878.95909294303 -0.000000003702 -1878.95909294334 -0.000000000313 -1878.95909294334 0.000000000000 -1878.95909294 12 1.871528814728e+03 -9.302356041354e+03 3.110503626608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74384 1.22401 0.97474 1.01011 1.08960 0.92907 1.80333 1.78579 1.79825 0.22721 0.22872 0.22802 0.93129 0.70648 0.86218 0.96213 0.64415 0.89278 0.74384 1.22400 0.97494 1.00964 1.09223 0.93026 1.78885 1.79697 1.80144 0.22819 0.22773 0.22759 0.74838 0.85011 0.90469 0.68785 0.84021 0.94056 1.13236 0.85932 0.94235 0.92316 1.02605 1.22090 1.17633 0.23424 0.42225 0.38542 1.13252 0.85915 0.97479 0.85438 1.24300 1.10435 1.03570 0.41915 0.39624 0.22371 1.15941 0.83080 0.82421 0.82191 0.96796 0.89349 1.14243 0.09950 0.07310 0.30265 1.15905 0.83122 0.81506 0.73483 1.00349 1.14609 0.99347 0.17942 0.40836 0.19748 1.17438 0.81402 0.72853 0.58248 0.88483 0.81137 0.88734 0.03557 -0.03133 0.07534 1.17448 0.81390 0.74053 0.63572 0.76246 0.91901 0.85235 -0.01661 0.08931 0.10600 1.17428 0.81415 0.72361 0.63140 0.93062 0.85437 0.87719 0.23218 0.07147 0.14865 1.17427 0.81415 0.72203 0.65390 0.92900 0.84728 0.89198 0.23903 0.05089 0.14925 1.17430 0.81426 0.72204 0.62852 0.87643 0.87396 0.90382 0.12270 0.12440 0.15765 1.17429 0.81428 0.72294 0.62428 0.88447 0.89717 0.87699 0.12962 0.14560 0.11559 1.17432 0.81417 0.72928 0.64828 0.93771 0.83495 0.85967 0.18723 0.04016 0.15438 1.17434 0.81416 0.73093 0.63380 0.79275 0.91385 0.92126 0.07833 0.10974 0.18842 1.17429 0.81421 0.72319 0.62905 0.87364 0.87244 0.91366 0.11647 0.10670 0.18449 1.17429 0.81422 0.72374 0.62536 0.91412 0.85189 0.89337 0.17663 0.05701 0.17320 1.17430 0.81428 0.72421 0.61274 0.86809 0.89015 0.89591 0.09337 0.16825 0.15962 1.17451 0.81426 0.79977 0.14435 0.81555 0.78877 0.86169 0.10392 0.13468 0.08448 1.17431 0.81404 0.75698 0.27143 0.84458 0.88258 0.86126 -0.15099 -0.21685 0.09186 1.17449 0.81386 0.74424 0.71818 0.94694 0.75934 0.83008 0.07117 0.03269 0.20986 1.17448 0.81385 0.74484 0.70805 0.82929 0.86319 0.84445 0.03028 0.03672 0.20863 1.17437 0.81411 0.75430 0.51471 0.92068 0.89053 0.80921 0.08360 0.07610 0.19443 1.17438 0.81410 0.75486 0.51475 0.89219 0.91811 0.80743 -0.02681 0.17304 0.21267 1.17441 0.81418 0.75642 0.53016 0.93593 0.88145 0.78924 0.10787 0.04660 0.18082 0.51066 0.32202 0.51441 0.20441 0.51747 0.28712 0.51078 0.25643 0.51249 0.25249 0.51142 0.28252 0.51377 0.29400 0.51490 0.28313 0.51274 0.27524 0.51493 0.28559 0.51084 0.32359 0.52107 0.23040 0.51983 0.27784 0.51013 0.32280 0.51380 0.29323 0.51178 0.28161 0.51212 0.28193 0.51409 0.29824 0.51571 0.27141 0.51322 0.29918 0.48315 0.17945 0.51038 0.22867 0.51039 0.22928 0.51348 0.24441 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 Cl Cl O O N N 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 -0.041716 -0.017485 -0.322378 -0.242985 -0.115445 -0.468466 0.037466 -0.077141 -0.457933 -0.471798 -0.398060 -0.385221 -0.380166 -0.357590 -0.408135 -0.403815 -0.400914 0.278013 0.670802 -0.300854 -0.253787 -0.232038 -0.234717 -0.217061 0.167321 0.281177 0.195420 0.232782 0.235015 0.206063 0.192235 0.201972 0.212020 0.199476 0.165562 0.248530 0.202330 0.167067 0.192975 0.206601 0.205950 0.187663 0.212882 0.187597 0.337400 0.260951 0.260331 0.242106 0.00000 2.16293301e-01 5.36788134e-02 -4.27101767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5498 0.1364 -1.0856 1.2245 -131.5665 -150.5832 -162.0191 -10.3897 -4.4328 -0.3671 16.4898 -2.5269 -13.9629 -10.3897 -4.4328 -0.3671 82.2277 11.7723 5.8423 -4.5198 -47.2143 10.9121 -27.8937 10.3072 17.6044 -10.4345 -9067.2547 -4027.6006 -920.2432 64.0602 40.1709 307.3417 122.5439 7.8890 143.6298 -2253.8533 -1887.9850 -817.0499 6.6976 47.2806 128.1116 0 -1878.9590929 9.103E-9 7.704E-6 12.2597302,-1.8786924,-10.3810377,-7.724475,-3.2956578,-0.2729002 C01 [X(C18H24Cl2N2O2)] 0.2162933 0.0536788 -0.4271018 @ 0.000006934 0.000001572 0.000014270 -0.000002227 0.000000411 -0.000003715 0.000005205 -0.000009515 -0.000008609 -0.000000290 -0.000005419 0.000000013 -0.000001667 -0.000007427 -0.000003945 -0.000005413 -0.000000841 0.000004729 0.000006026 0.000019802 0.000000376 -0.000018631 0.000007127 0.000014549 0.000006497 -0.000005733 -0.000000244 0.000001987 -0.000008718 0.000014523 0.000003847 0.000002006 0.000010794 0.000001665 0.000002581 0.000006431 0.000004951 0.000003443 -0.000000245 0.000000639 0.000009202 -0.000002221 -0.000002400 -0.000004493 -0.000014712 0.000003398 0.000001426 -0.000018188 0.000001705 0.000006156 -0.000015762 0.000001413 -0.000003879 0.000012163 0.000020262 0.000009178 0.000000082 -0.000015706 -0.000006508 0.000016985 -0.000007667 -0.000010640 0.000006292 0.000007200 -0.000006146 0.000015698 -0.000009737 -0.000003089 0.000003061 -0.000001052 0.000001394 0.000004667 -0.000000541 -0.000003531 -0.000007864 -0.000002827 -0.000005566 -0.000002477 0.000000599 0.000009734 -0.000000376 0.000003018 0.000006445 0.000001131 -0.000003991 -0.000007282 0.000009798 -0.000001967 -0.000005027 0.000003927 0.000001382 0.000001385 0.000004837 0.000005596 0.000002652 0.000005832 0.000003042 0.000000192 0.000011903 -0.000001468 -0.000001751 0.000009227 -0.000006733 -0.000004256 -0.000013819 -0.000001211 -0.000000746 -0.000003837 0.000002166 0.000005220 -0.000008954 -0.000000444 0.000000281 -0.000013461 -0.000005086 -0.000002858 -0.000013654 -0.000000836 0.000005354 -0.000008539 0.000003985 0.000009905 -0.000012468 0.000001302 0.000005568 -0.000014603 -0.000001504 0.000004641 -0.000019740 -0.000003600 -0.000000338 -0.000016647 0.000006226 0.000002212 0.000005847 0.000000271 -0.000001833 0.000014737 -0.000001614 -0.000005527 0.000002393 -0.000002702 -0.000006769 0.000009813 347.11079999999976 AuxInfo=1/0/N:17,11,12,15,16,24,22,23,9,10,13,14,20,21,7,8,19,18,1,2,6,5,4,3/E:(4,5)(7,8)(11,12)(13,14)(19,20)/CRV:6.3,7.3,8.3,13.3,14.3,17.3,18.3,23.1/rA:48ClClOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s7;s8;s9;s10s11;s5;s5;s13;s14;s15s16;s3s4s6;s6;s1s19;s2s19;s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000029988 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11079999999976 0 1 AuxInfo=1/0/N:17,11,12,15,16,24,22,23,9,10,13,14,20,21,7,8,19,18,1,2,6,5,4,3/E:(4,5)(7,8)(11,12)(13,14)(19,20)/CRV:6.3,7.3,8.3,13.3,14.3,17.3,18.3,23.1/rA:48ClClOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s7;s8;s9;s10s11;s5;s5;s13;s14;s15s16;s3s4s6;s6;s1s19;s2s19;s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3502.inp" -scrdir="/scratch/" chk=000029988-Freq.chk nprocshared=8 mem=31GB #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 000029988 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 35 35 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000071 0.088559 0.024445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.781244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2441.3645246150 304 696 304 98 98 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:17,11,12,15,16,24,22,23,9,10,13,14,20,21,7,8,19,18,1,2,6,5,4,3/E:(4,5)(7,8)(11,12)(13,14)(19,20)/CRV:6.3,7.3,8.3,13.3,14.3,17.3,18.3,23.1/rA:48ClClOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s7;s8;s9;s10s11;s5;s5;s13;s14;s15s16;s3s4s6;s6;s1s19;s2s19;s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.594978 0.000000 4.678642 4.302175 0.000000 4.787303 3.172811 2.361280 0.000000 7.467276 5.443094 2.980923 4.506905 0.000000 3.036432 3.127620 2.255258 2.367487 4.778800 0.000000 7.032226 5.957833 2.455259 4.183308 1.495713 4.647414 0.000000 5.993113 5.160272 1.502334 2.809916 2.556367 3.651610 1.544563 0.000000 6.884826 6.889800 2.939470 5.119617 2.515709 5.003500 1.553099 2.528215 0.000000 6.066471 6.314258 2.474416 3.467079 3.912085 4.378636 2.558851 1.541815 2.963285 0.000000 6.984971 7.816298 3.562931 5.531885 3.888363 5.588146 2.565867 2.976310 1.547799 2.544821 0.000000 5.961186 7.240853 3.014003 4.596076 4.421675 4.814842 3.013266 2.564705 2.553170 1.544368 1.546462 0.000000 7.575968 4.458594 3.240895 3.951239 1.488239 4.624302 2.528343 2.894929 3.848750 4.387996 5.074318 5.277985 0.000000 8.869860 6.712792 4.426526 5.948497 1.489098 6.237717 2.459310 3.834375 3.117932 4.991597 4.456602 5.351257 2.440419 0.000000 8.277760 4.480485 4.397028 4.993195 2.497860 5.307715 3.872405 4.359278 4.962328 5.882148 6.348389 6.667951 1.543527 2.911918 0.000000 9.516659 6.794613 5.364648 6.739283 2.509071 6.807368 3.832329 5.057948 4.405465 6.363181 5.852861 6.730815 2.931579 1.541986 2.522770 0.000000 9.609026 6.004404 5.543078 6.396961 2.965335 6.703338 4.399883 5.285029 5.339966 6.722392 6.764580 7.380538 2.549582 2.537809 1.543699 1.544302 0.000000 4.082384 3.271252 1.398613 1.252539 3.980654 1.396550 3.674458 2.460473 4.334612 3.259665 4.861056 4.043172 3.744402 5.469063 4.735129 6.236698 6.104476 0.000000 2.795367 2.809828 3.619300 2.942902 6.026875 1.414686 5.994194 4.921866 6.417267 5.579183 6.966692 6.088427 5.651187 7.477849 6.148002 7.914747 7.624777 2.484326 0.000000 1.824232 4.101358 4.621416 4.057303 7.239395 2.466014 7.065682 5.952588 7.281157 6.350250 7.644484 6.649602 6.997698 8.688754 7.522502 9.168540 8.973034 3.603543 1.422332 0.000000 4.099569 1.813029 4.429565 3.251306 6.391835 2.494101 6.595527 5.566969 7.258855 6.409738 7.953642 7.140329 5.701472 7.790870 5.962749 8.046957 7.489546 3.187506 1.422617 2.414779 0.000000 2.784549 4.626410 5.959194 5.081957 8.497413 3.769125 8.394373 7.247945 8.671657 7.641058 9.037633 8.002314 8.122611 9.942597 8.529701 10.334289 10.015053 4.838365 2.485354 1.404749 2.818192 0.000000 4.624279 2.765671 5.804115 4.436285 7.778553 3.783403 7.993581 6.921290 8.652498 7.678513 9.300181 8.411520 7.018918 9.159963 7.175606 9.346463 8.697332 4.521866 2.476832 2.800084 1.408015 2.449111 0.000000 4.100294 4.086439 6.449823 5.222870 8.727067 4.275218 8.794816 7.657691 9.278019 8.219704 9.780256 8.787881 8.123272 10.147327 8.371899 10.410290 9.886894 5.200130 2.860818 2.424475 2.436353 1.412716 1.411491 0.000000 7.958879 6.736776 3.390657 4.775008 2.156124 5.607768 1.126238 2.116095 2.179814 2.711121 2.749845 3.292201 2.988940 2.596908 4.366142 4.104095 4.667045 4.497901 6.916409 7.993850 7.458526 9.303202 8.834967 9.668715 0.000000 6.412440 4.715922 2.110726 2.373462 2.824375 3.856421 2.210255 1.103813 3.509376 2.172481 3.988756 3.510623 2.595661 4.071405 4.079320 5.182309 5.103799 2.505647 4.940714 6.086230 5.331542 7.273983 6.633943 7.498099 2.493179 0.000000 7.824197 7.624314 3.933632 6.103783 2.725033 5.927664 2.193867 3.493459 1.104586 3.975327 2.183522 3.507959 4.196568 2.775207 5.103235 3.980918 5.164302 5.318312 7.333595 8.221240 8.119388 9.605629 9.519761 10.186409 2.557267 4.367149 0.000000 6.064731 6.416133 2.572107 4.919526 2.761067 4.316322 2.163732 2.772803 1.105496 3.346136 2.192955 2.828513 3.995483 3.584337 4.942643 4.610588 5.485642 3.929766 5.717278 6.509250 6.635127 7.900199 8.008327 8.561039 3.083426 3.788167 1.777651 0.000000 5.547071 6.075681 2.699650 2.995266 4.713982 4.110904 3.503106 2.166117 3.960199 1.105811 3.513759 2.201016 4.942725 5.914436 6.405569 7.209266 7.410168 3.012671 5.125812 5.785128 5.961381 6.996341 7.127866 7.580426 3.713048 2.468766 5.014555 4.157601 0.000000 7.139400 7.013672 3.423058 4.153466 4.201446 5.384645 2.826580 2.156300 3.390568 1.109178 2.842303 2.185354 4.638745 5.052550 6.177192 6.506799 6.861225 4.166125 6.548727 7.366926 7.267892 8.621221 8.521259 9.127750 2.510247 2.468252 4.231354 4.044492 1.777901 0.000000 7.976561 8.466680 4.322449 6.074563 4.185637 6.461985 2.839387 3.393410 2.185230 2.839282 1.110489 2.182339 5.333994 4.501701 6.654591 5.988198 6.913379 5.578360 7.829729 8.568491 8.734769 9.947187 10.086971 10.631166 2.560141 4.235416 2.506428 3.104634 3.858965 2.687189 0.000000 7.159705 8.569544 4.311710 6.392033 4.694182 6.132022 3.521850 3.979620 2.186167 3.506753 1.106924 2.191052 5.976591 5.145937 7.143096 6.443049 7.492691 5.604007 7.493456 8.031957 8.580908 9.427230 9.903752 10.278668 3.770268 5.032955 2.508956 2.525879 4.361010 3.856489 1.779184 0.000000 4.967285 6.864983 2.718464 4.411387 4.661993 4.138242 3.444268 2.861854 2.839858 2.175799 2.178886 1.107227 5.483897 5.731210 6.760458 6.972124 7.596095 3.652826 5.379425 5.803500 6.554019 7.167051 7.788870 8.051051 4.010160 3.846718 3.834834 2.667448 2.500248 3.092717 3.092011 2.493193 0.000000 6.425321 8.146244 4.023290 5.325309 5.459219 5.657922 4.005520 3.515708 3.516492 2.183205 2.195367 1.106677 6.289547 6.304999 7.717801 7.732917 8.402285 4.901963 6.840851 7.261579 7.932664 8.566341 9.139042 9.417440 4.085568 4.336660 4.353161 3.851714 2.553161 2.494134 2.497293 2.551808 1.780967 0.000000 8.334672 5.036795 3.900579 4.253091 2.168050 5.396673 2.864367 3.169893 4.348633 4.490277 5.388420 5.563666 1.123837 2.739190 2.183765 3.357381 2.835389 4.331469 6.372690 7.725583 6.345692 8.815586 7.612158 8.755317 2.904140 2.601690 4.669380 4.723614 5.032682 4.483334 5.435376 6.379231 5.952452 6.474936 0.000000 6.655944 3.520070 2.556838 2.912108 2.128276 3.660812 2.749929 2.520410 4.030869 4.024110 5.120728 5.014332 1.101299 3.398445 2.159262 3.924507 3.488987 2.753438 4.619309 5.980329 4.662258 7.080013 5.987934 7.073525 3.379098 2.102934 4.618917 4.000111 4.365398 4.448121 5.517491 6.031523 5.081117 6.019419 1.794772 0.000000 9.010209 7.494367 4.714115 6.530756 2.125097 6.617955 2.616829 4.142220 2.703452 5.074502 3.974630 5.122317 3.396950 1.103893 3.916984 2.174308 3.492517 5.921848 7.935012 9.044202 8.408606 10.354075 9.799844 10.689594 2.727815 4.617247 2.016763 3.247272 6.088305 5.140157 3.996987 4.489000 5.515684 6.019788 3.739487 4.232493 0.000000 9.568122 7.176365 4.961678 6.212146 2.157773 6.877399 2.792471 4.070538 3.684209 5.098578 4.782108 5.631666 2.721062 1.124723 3.325529 2.182946 2.816011 5.935676 8.093121 9.339126 8.338367 10.576032 9.690690 10.726409 2.470932 4.116173 3.385076 4.362518 6.020078 4.920704 4.580840 5.571994 6.186259 6.486698 2.536314 3.730490 1.791656 0.000000 8.577949 4.101544 4.940160 5.023304 3.445188 5.567761 4.686897 4.918134 5.901640 6.422239 7.210921 7.372850 2.172300 3.909903 1.107212 3.494832 2.196299 4.991634 6.200630 7.610145 5.770016 8.485995 6.861429 8.151208 5.107235 4.417875 6.128701 5.879609 6.807126 6.685609 7.494320 8.062494 7.460575 8.394237 2.479385 2.479415 4.959005 4.133269 0.000000 7.702722 4.158674 4.245580 5.031465 2.757970 4.845688 4.123994 4.563044 4.959305 6.096010 6.408842 6.714381 2.164739 3.327471 1.107065 2.809168 2.180831 4.556332 5.646222 6.965268 5.510114 7.960876 6.714563 7.848009 4.841124 4.462479 5.114927 4.700078 6.584728 6.564086 6.879255 7.090861 6.633390 7.804377 3.089790 2.451557 4.153037 4.017657 1.786917 0.000000 9.085095 6.684906 5.290736 6.845470 2.774974 6.526454 4.090992 5.271004 4.380099 6.589279 5.900145 6.786360 3.350758 2.167786 2.812437 1.107074 2.181227 6.172400 7.615456 8.797666 7.812174 9.957254 9.096510 10.089633 4.600307 5.539259 3.940220 4.338727 7.410795 6.895791 6.210330 6.355381 6.865819 7.826503 4.048913 4.160117 2.479447 3.093016 3.836730 2.645913 0.000000 10.566531 7.866111 6.378662 7.782060 3.456072 7.897191 4.625263 5.958046 5.078620 7.165588 6.442665 7.466820 3.926686 2.175189 3.494550 1.107533 2.196903 7.303107 9.019357 10.264498 9.149549 11.436989 10.441255 11.513620 4.710874 6.090770 4.464754 5.392588 8.071832 7.199183 6.446013 6.967087 7.786865 8.413753 4.163151 4.966365 2.498966 2.485407 4.354984 3.836372 1.788724 0.000000 10.185987 6.343488 6.395408 7.187001 3.958532 7.317929 5.430055 6.287357 6.270206 7.755230 7.741387 8.374930 3.513268 3.504247 2.194574 2.195315 1.106584 6.869176 8.129828 9.465633 7.884321 10.429615 9.006939 10.219744 5.753862 6.104840 6.038405 6.310674 8.413070 7.941549 7.935951 8.408868 8.518240 9.417626 3.850565 4.330080 4.341472 3.836112 2.562953 2.506687 2.504888 2.567224 0.000000 10.290449 6.499532 6.027718 6.675395 3.401182 7.327244 4.665392 5.522952 5.762989 6.878153 7.067430 7.666993 2.839990 2.829310 2.180586 2.180360 1.110081 6.560748 8.242488 9.621911 8.054267 10.653875 9.244417 10.477592 4.679763 5.195602 5.589559 6.085335 7.565083 6.846974 7.055918 7.874958 8.018157 8.625136 2.669041 3.831716 3.828197 2.647589 2.501115 3.094179 3.093722 2.497177 1.781778 0.000000 2.809394 3.934658 2.316365 3.221213 4.757238 1.022610 4.589801 3.812949 4.631845 4.471520 5.220704 4.579545 4.893426 6.148564 5.543746 6.716610 6.820150 2.060880 2.108436 2.770140 3.300627 4.135011 4.514388 4.842505 5.627458 4.274593 5.504195 3.787787 4.354946 5.537971 6.194093 5.607451 3.762597 5.441953 5.766821 4.073414 6.375951 6.900960 5.970570 4.966394 6.309367 7.777022 7.416819 7.534759 0.000000 2.900272 5.718488 6.768053 5.998599 9.404478 4.634952 9.219546 8.063451 9.377745 8.320034 9.634951 8.553658 9.115908 10.848635 9.556317 11.275471 11.024669 5.721683 3.466230 2.169357 3.911045 1.093028 3.446305 2.188537 10.130179 8.159885 10.317983 8.576677 7.636566 9.316480 10.570673 9.937305 7.661154 9.027737 9.818480 8.081382 11.196266 11.503245 9.550677 8.961114 10.860013 12.372166 11.443257 11.682630 4.862035 0.000000 5.717347 2.869000 6.529327 5.014212 8.226964 4.658925 8.567857 7.542822 9.350681 8.390117 10.075858 9.233425 7.308938 9.547046 7.314113 9.620586 8.813481 5.247345 3.457724 3.893155 2.167153 3.444358 1.093228 2.184093 9.361336 7.131928 10.178992 8.756420 7.860126 9.161173 10.810827 10.735694 8.680689 9.985607 7.830191 6.322400 10.273137 10.024107 6.845818 6.909514 9.420223 10.692026 9.040048 9.306804 5.430965 4.358910 0.000000 4.959610 4.937665 7.537260 6.218723 9.783518 5.369264 9.873763 8.722800 10.371995 9.260963 10.861870 9.842457 9.127715 11.193199 9.314759 11.411030 10.827503 6.270849 3.954869 3.418590 3.428161 2.175212 2.174380 1.094098 10.734239 8.523826 11.278958 9.652134 8.581767 10.150143 11.708526 11.353638 9.102125 10.439531 9.732495 8.081501 11.756871 11.760574 9.025706 8.792227 11.087169 12.510062 11.111285 11.405872 5.921417 2.523361 2.517275 0.000000 C18H24Cl2N2O2 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 0 347.11079999999976 AuxInfo=1/0/N:17,11,12,15,16,24,22,23,9,10,13,14,20,21,7,8,19,18,1,2,6,5,4,3/E:(4,5)(7,8)(11,12)(13,14)(19,20)/CRV:6.3,7.3,8.3,13.3,14.3,17.3,18.3,23.1/rA:48ClClOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s7;s8;s9;s10s11;s5;s5;s13;s14;s15s16;s3s4s6;s6;s1s19;s2s19;s20;s21;s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s6;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2884757 0.1238649 0.0954869 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= 20100 NPrTT= 99364 LenC2= 16831 LenP2D= 50709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.29D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 290 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1878.45442983813 -1877.96977757836 0.484652259764 -1878.58286886430 -0.613091285936 -1878.92516126334 -0.342292399045 -1878.93044115215 -0.005279888810 -1878.95583001086 -0.025388858707 -1878.95854178646 -0.002711775598 -1878.95869500160 -0.000153215137 -1878.95878297671 -0.000087975116 -1878.95920811264 -0.000425135930 -1878.95920854524 -0.000000432600 -1878.95920885107 -0.000000305829 -1878.95920920378 -0.000000352708 -1878.95920928698 -0.000000083202 -1878.95920929068 -0.000000003700 -1878.95920929138 -0.000000000698 -1878.95920929135 0.000000000026 -1878.95920929129 0.000000000065 -1878.95920929 18 1.871528022217e+03 -9.302354537654e+03 3.110502781531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134794. IVT= 300654 IEndB= 300654 NGot= 4160749568 MDV= 3085800935 LenX= 3085800935 LenY= 3085708078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088848340. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.79D+02 9.28D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 7.75D+01 2.79D+00. 144 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 4.73D-01 6.99D-02. 144 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.43D-04 1.68D-03. 87 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 6.83D-08 2.12D-05. 9 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 8.11D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.07D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 675 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.119 -3.026 249.076 -1.273 -17.718 161.438 446.131 -4.879 414.682 -10.805 -63.187 304.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4457.800S Wed May 3 01:03:40 2017 -100.72193 -100.71199 -18.79712 -18.74948 -14.04747 -13.97823 -10.05047 -9.98728 -9.98634 -9.98499 -9.95476 -9.93631 -9.93523 -9.93430 -9.92652 -9.90794 -9.90400 -9.89507 -9.88856 -9.88816 -9.88299 -9.88277 -9.88268 -9.87997 -9.20084 -9.19089 -7.02665 -7.01700 -7.01290 -7.01247 -7.00281 -7.00232 -1.00914 -0.92899 -0.88439 -0.83211 -0.82119 -0.80296 -0.76250 -0.75030 -0.70772 -0.70176 -0.68056 -0.67403 -0.66500 -0.65690 -0.60330 -0.57089 -0.57001 -0.56200 -0.54672 -0.53262 -0.52694 -0.51761 -0.49618 -0.48175 -0.46151 -0.45678 -0.45180 -0.44323 -0.41816 -0.41734 -0.40614 -0.40317 -0.39944 -0.39274 -0.38855 -0.38566 -0.37449 -0.37081 -0.36882 -0.35864 -0.35692 -0.35402 -0.34723 -0.34112 -0.33593 -0.32814 -0.32389 -0.31679 -0.31082 -0.30023 -0.29238 -0.29047 -0.28890 -0.28234 -0.27568 -0.27407 -0.27185 -0.26997 -0.26618 -0.26066 -0.25288 -0.24284 -0.23283 -0.23087 -0.21882 -0.15384 -0.06764 -0.06355 -0.04777 -0.00919 -0.00224 0.04843 0.06398 0.08244 0.08606 0.08987 0.09893 0.10883 0.10956 0.11130 0.11373 0.11690 0.11714 0.12321 0.12488 0.13004 0.13247 0.14349 0.14798 0.15377 0.16025 0.16215 0.16384 0.17454 0.17754 0.18341 0.18682 0.18913 0.19429 0.19629 0.20006 0.20170 0.20768 0.21159 0.21288 0.21783 0.21851 0.21998 0.22615 0.23168 0.23927 0.24344 0.24728 0.24978 0.25286 0.25825 0.26343 0.27250 0.28699 0.29559 0.30074 0.30198 0.30905 0.31049 0.31780 0.31932 0.32817 0.33171 0.33642 0.33756 0.34215 0.34492 0.35042 0.35303 0.36092 0.36976 0.37428 0.37791 0.38481 0.38578 0.39140 0.39508 0.40142 0.40639 0.41407 0.41799 0.42666 0.43446 0.43591 0.44205 0.45605 0.46136 0.46643 0.47698 0.48357 0.49198 0.49320 0.50050 0.50709 0.50992 0.52068 0.53361 0.53753 0.55078 0.56078 0.57415 0.57995 0.58359 0.58767 0.59721 0.61634 0.63230 0.64912 0.65326 0.66288 0.67874 0.69235 0.69855 0.72534 0.73523 0.74373 0.74873 0.76758 0.78009 0.81229 0.81954 0.82959 0.84436 0.86212 0.86788 0.87694 0.88464 0.88783 0.90628 0.91444 0.92004 0.92919 0.94433 0.95355 0.97414 0.97920 0.99048 1.00288 1.00872 1.03193 1.03742 1.05358 1.06303 1.07925 1.08145 1.09471 1.10890 1.11714 1.12367 1.12770 1.14352 1.14785 1.15730 1.16032 1.17053 1.17922 1.18235 1.20499 1.20827 1.22525 1.24340 1.25519 1.27884 1.31490 1.32363 1.36447 1.40097 1.40458 1.45285 1.45696 1.48401 1.51935 1.67559 1.75468 1.82748 5.86268 5.88489 5.89162 5.89831 5.91208 5.94038 8.79601 8.86058 22.25556 22.39500 22.46134 22.52134 22.52983 22.54415 22.59344 22.60760 22.61634 22.62681 22.63080 22.63506 22.66098 22.68316 22.69133 22.69410 22.70056 22.74893 31.50030 31.60299 41.55313 41.56571 217.69776 217.77095 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 Cl Cl O O N N 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 -0.041806 -0.017497 -0.322407 -0.242859 -0.115285 -0.468359 0.037264 -0.077148 -0.457781 -0.471773 -0.398257 -0.385176 -0.380420 -0.357778 -0.408241 -0.403814 -0.400955 0.277763 0.670618 -0.300667 -0.253586 -0.232047 -0.234793 -0.217060 0.167345 0.281184 0.195433 0.232776 0.235026 0.206100 0.192293 0.201993 0.212007 0.199487 0.165659 0.248601 0.202383 0.167087 0.193008 0.206671 0.205987 0.187663 0.212907 0.187649 0.337375 0.260968 0.260357 0.242103 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C -0.041806 -0.017497 -0.322407 -0.242859 -0.115285 -0.130983 0.204609 0.204036 -0.029573 -0.030648 -0.003971 0.026318 0.033841 0.011693 -0.008562 -0.010163 -0.000399 0.277763 0.670618 -0.300667 -0.253586 0.028921 0.025564 0.025043 0.00000 2.10317166e-01 1.21685170e-01 -4.16054125e-01 2.83118771e+02 -3.02634150e+00 2.49075775e+02 -1.27342217e+00 -1.77179161e+01 1.61437501e+02 -7.8982 -0.0018 -0.0017 -0.0015 1.9406 4.6535 8.9191 17.1824 33.0872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2270 17.0344 32.9735 47.5767 50.8114 70.7573 79.6361 83.6332 111.3450 130.3953 164.1771 189.3639 194.8856 200.5121 221.1704 238.6549 252.7877 261.9106 278.6230 295.0221 301.3025 318.1604 358.9674 376.2086 383.0011 399.9099 422.1911 444.4513 454.2434 479.7980 481.8347 511.1046 516.3561 533.5965 548.5543 596.6750 609.4767 627.7694 687.4938 699.9799 733.2433 751.8484 755.5623 771.3803 791.3261 803.0060 805.7988 844.5898 854.2439 856.7084 872.4506 888.3063 892.0481 903.8791 917.3695 935.9176 957.5902 964.0470 968.1210 989.8759 1007.5924 1045.3721 1047.1162 1060.8139 1063.9761 1069.6560 1079.9007 1099.2778 1100.7859 1109.5467 1120.3753 1142.4258 1143.7218 1155.6540 1157.0664 1166.2996 1193.5667 1197.4838 1226.0136 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