Gaussian 09 GINC-KIMIK2019 CBGUSER 000225016 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.6623999999998 0 1 AuxInfo=1/0/N:17,18,22,13,14,10,11,7,8,20,16,4,5,15,6,21,12,19,9,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:54ClONCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;s12;s13;s14;s1s15;s16;s19s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s2;s17;s17;s17;s18;s18;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4585.inp" -scrdir="/scratch/" chk=000225016.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225016 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 22 19 9 44 4 5 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 13 34 35 14 36 37 15 16 17 38 39 18 40 41 19 42 20 43 45 46 47 48 49 50 21 21 51 22 52 53 54 1.7287 1.447 0.974 1.5003 1.502 1.4941 1.538 1.1146 1.1119 1.5388 1.1108 1.1109 1.5493 1.1108 1.114 1.533 1.1076 1.1096 1.5327 1.1076 1.1084 1.5108 1.1168 1.5343 1.1154 1.1056 1.5355 1.1069 1.107 1.4027 1.4003 1.5272 1.1069 1.1092 1.5269 1.1077 1.1079 1.3915 1.1009 1.3975 1.0938 1.0974 1.0951 1.0956 1.0959 1.0959 1.0959 1.4061 1.4026 1.089 1.4897 1.1017 1.1015 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 3 7 7 23 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 10 10 29 5 5 5 11 11 31 2 2 2 6 6 12 7 7 7 13 13 34 8 8 8 14 14 36 9 9 15 10 10 10 17 17 38 11 11 11 18 18 40 12 12 19 12 12 20 13 13 13 45 45 46 14 14 14 48 48 49 1 1 15 16 16 21 19 19 20 21 21 21 52 52 53 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 44 5 6 6 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 6 12 33 12 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 16 16 17 38 39 38 39 39 18 40 41 40 41 41 19 42 42 20 43 43 45 46 47 46 47 47 48 49 50 49 50 50 15 21 21 21 51 51 20 22 22 52 53 54 53 54 54 110.0543 110.7905 112.4941 111.2323 112.0203 107.2077 112.4655 109.0528 109.2851 106.5961 108.8601 109.2164 112.9026 109.2561 110.3742 106.1535 107.7287 114.422 110.0414 109.2606 109.9313 105.4209 112.5809 108.49 110.0503 110.0733 109.5482 105.8752 111.165 110.075 109.4138 110.2875 110.5417 105.1905 107.8969 106.4855 108.361 112.0986 111.5623 110.2094 111.6918 109.1045 110.3006 109.8847 110.2595 105.4034 111.3213 110.1398 110.1315 109.6375 109.6914 105.7689 118.4847 121.6169 119.8979 111.6317 109.996 109.9426 109.7997 109.3294 105.9822 111.7158 109.8775 109.8428 109.7231 109.7259 105.7837 118.8199 120.3765 120.8014 120.3754 119.188 120.4359 111.3317 111.8341 111.1282 107.6199 107.1327 107.5692 111.6583 111.6687 111.1476 107.3967 107.3579 107.3771 118.5896 118.9703 122.44 120.7266 119.5661 119.7073 117.7398 120.4394 121.8208 111.1229 111.176 112.933 106.5919 107.3338 107.3705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 6 6 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 16 16 9 9 15 15 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 12 12 43 43 1 1 15 15 16 16 51 51 19 19 19 20 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 6 12 33 7 23 24 7 23 24 8 25 26 8 25 26 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 12 33 2 12 33 2 12 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 16 15 16 15 16 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 19 42 20 43 20 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 21 1 21 21 51 21 51 20 22 20 22 19 22 19 22 52 53 54 52 53 54 82.8443 -156.6352 -38.0928 -169.8279 -50.232 66.616 64.9678 -175.4363 -58.5883 80.7075 -160.0745 -42.2285 -153.3799 -34.1619 83.6841 -147.2429 91.0545 -27.4029 87.7944 -33.9082 -152.3656 61.0586 -176.8671 -61.4575 -57.4497 64.6247 -179.9658 -173.6163 -51.5419 63.8676 176.7952 -60.701 54.4239 57.6021 -179.8941 -64.7692 -58.764 63.7398 178.8648 -120.5887 122.4772 -1.6718 4.267 -112.6671 123.1839 119.5016 2.5675 -121.5815 173.0094 -65.3113 50.0195 51.8346 173.5139 -71.1554 -64.1924 57.4869 172.8176 -179.9986 -58.1688 58.1092 57.6205 179.4502 -64.2717 -58.2823 63.5474 179.8254 171.5036 -8.2591 -70.7183 109.519 54.1811 -125.5816 177.7617 -60.0922 56.2496 56.5339 178.68 -64.9782 -59.2249 62.9212 179.263 179.9181 -58.0587 57.9155 57.7973 179.8204 -64.2053 -57.9347 64.0884 -179.9373 -179.8878 0.6468 -0.1209 -179.5863 179.7121 0.0183 -0.0473 -179.7412 -64.0707 56.3632 176.5917 173.6703 -65.8958 54.3327 57.7958 178.2297 -61.5418 -60.1793 60.0814 179.9668 177.7089 -62.0304 57.8549 61.8906 -177.8488 -57.9634 -179.6979 0.2247 -0.2348 179.6877 0.1202 -179.8549 179.8102 -0.1649 179.7696 -0.2316 -0.1527 179.8462 -0.0224 179.9788 179.9527 -0.0461 -59.2685 59.283 -179.9499 120.7302 -120.7182 0.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 324 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= 20100 NPrTT= 98460 LenC2= 17020 LenP2D= 51187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.16D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00244 0.00274 0.00285 0.00300 0.00314 0.00334 0.00404 0.00409 0.00427 0.00490 0.00589 0.00827 0.00930 0.01444 0.01584 0.01770 0.01965 0.02084 0.02090 0.02114 0.02121 0.02219 0.02243 0.02789 0.03443 0.03481 0.03486 0.03500 0.03519 0.03933 0.04410 0.04722 0.04764 0.04780 0.04801 0.04811 0.04819 0.04945 0.05249 0.05287 0.05355 0.05489 0.05497 0.05548 0.05573 0.05610 0.05856 0.07131 0.07264 0.07336 0.08293 0.08330 0.08367 0.08392 0.08397 0.08428 0.08515 0.09410 0.09634 0.09675 0.12029 0.12134 0.12229 0.12263 0.12301 0.12385 0.12995 0.13407 0.13688 0.15277 0.15727 0.15952 0.15974 0.15997 0.16000 0.16002 0.16005 0.16011 0.16019 0.16044 0.16099 0.16129 0.18744 0.19654 0.20410 0.20912 0.21448 0.21718 0.21881 0.21940 0.22096 0.22147 0.22363 0.22680 0.23494 0.24456 0.24531 0.24916 0.25250 0.26941 0.27313 0.28439 0.28712 0.28906 0.28982 0.29170 0.29280 0.29360 0.29707 0.30046 0.31836 0.31926 0.32076 0.32177 0.32322 0.32344 0.32413 0.32509 0.32604 0.32763 0.32794 0.32835 0.32839 0.32854 0.32881 0.32920 0.32928 0.32939 0.33052 0.33126 0.33384 0.33492 0.33527 0.33596 0.33695 0.33939 0.34035 0.34087 0.34137 0.34141 0.34164 0.34235 0.34410 0.34839 0.35021 0.35550 0.40889 0.41800 0.42020 0.45157 0.45571 0.45876 0.51425 0.53805 0.64349 RFO step: Lambda=-5.66845762D-08. 1 2 3 0.00237395 0.00000178 0.00000000 0.00000065 0.00000013 0.00000013 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 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 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0.00013 0.00048 0.00046 0.00043 3.47376 2.78800 1.87327 2.81798 2.81125 2.78704 2.91969 2.09005 2.11511 2.91574 2.09289 2.11763 2.94851 2.12489 2.08642 2.91811 2.09785 2.09587 2.92051 2.09427 2.09377 2.86995 2.09973 2.91996 2.09105 2.09977 2.92104 2.09879 2.09881 2.67320 2.67385 2.91825 2.09799 2.09647 2.91763 2.09593 2.09554 2.65558 2.06635 2.66686 2.06642 2.08982 2.09160 2.09038 2.09099 2.09112 2.08902 2.67347 2.68464 2.07203 2.86163 2.08922 2.08979 2.08420 1.89601 1.97738 1.96777 1.97344 1.97999 1.88309 1.92955 1.89430 1.91520 1.85700 1.97855 1.88916 1.94148 1.88913 1.90827 1.85210 1.98384 1.94611 1.91250 1.87928 1.87449 1.86235 1.98217 1.89144 1.91354 1.91202 1.90587 1.85445 1.96380 1.91979 1.89627 1.90587 1.92134 1.85355 1.89904 1.87195 1.91546 1.96912 1.89923 1.90860 1.97019 1.90119 1.90671 1.91201 1.90773 1.86294 1.97344 1.91207 1.91194 1.90392 1.90485 1.85377 2.09023 2.11665 2.07575 1.97105 1.90952 1.89828 1.91293 1.91114 1.85741 1.97057 1.90498 1.90538 1.91273 1.91278 1.85372 2.08267 2.10245 2.09801 2.09959 2.07525 2.10803 1.93397 1.93664 1.94656 1.88003 1.88421 1.87985 1.93701 1.93762 1.94601 1.87807 1.88094 1.88142 2.04995 2.07708 2.15616 2.13126 2.08848 2.06343 2.02091 2.14082 2.12145 1.94328 1.94129 1.93352 1.86029 1.89124 1.89162 0.86646 3.00157 -1.20991 -2.65962 -0.56046 1.46360 1.35421 -2.82981 -0.80575 1.35451 -2.83273 -0.80446 -2.66219 -0.56624 1.46203 -2.60486 1.55016 -0.50769 1.40696 -0.72120 -2.77905 1.25325 -2.90102 -0.88395 -0.83955 1.28937 -2.97675 -2.86217 -0.73325 1.28382 -3.13549 -1.00649 1.01563 1.05173 -3.10245 -1.08033 -0.95847 1.17054 -3.09053 -2.99800 1.20999 -0.91150 -0.83318 -2.90838 1.25332 1.16666 -0.90853 -3.03002 -3.02907 -0.90115 1.12773 1.13667 -3.01860 -0.98972 -0.88764 1.24027 -3.01403 -3.14033 -1.01277 1.01420 1.00598 3.13354 -1.12268 -1.02251 1.10505 3.13202 2.67302 -0.50460 -1.51929 1.58628 0.59689 -2.58073 -3.08432 -0.94867 1.07355 1.07705 -3.07048 -1.04826 -0.95851 1.17714 -3.08383 3.13828 -1.01310 1.00614 1.00615 3.13795 -1.12599 -1.01227 1.11952 3.13877 3.10003 -0.03083 -0.00638 -3.13724 -3.09946 0.06926 0.00639 -3.10807 -1.03108 1.05665 -3.13066 3.11836 -1.07709 1.01878 1.08697 -3.10849 -1.01261 -1.04235 1.04556 -3.13948 3.11339 -1.08188 1.01627 1.08563 -3.10964 -1.01149 3.14137 -0.00021 -0.01093 3.13067 0.00022 -3.13542 3.11416 -0.02147 -3.13505 0.00226 0.00654 -3.13934 -0.00649 3.13934 3.12923 -0.00813 -1.03428 1.03781 -3.14026 2.10278 -2.10831 -0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.008702 0.002374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605786e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 22 19 9 44 4 5 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 13 34 35 14 36 37 15 16 17 38 39 18 40 41 19 42 20 43 45 46 47 48 49 50 21 21 51 22 52 53 54 1.8382 1.4753 0.9913 1.4912 1.4877 1.4749 1.545 1.106 1.1193 1.5429 1.1075 1.1206 1.5603 1.1244 1.1041 1.5442 1.1101 1.1091 1.5455 1.1082 1.108 1.5187 1.1111 1.5452 1.1065 1.1111 1.5457 1.1106 1.1106 1.4146 1.4149 1.5443 1.1102 1.1094 1.5439 1.1091 1.1089 1.4053 1.0934 1.4112 1.0935 1.1059 1.1068 1.1062 1.1065 1.1066 1.1055 1.4147 1.4206 1.0965 1.5143 1.1056 1.1058 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 4 4 5 3 3 3 7 7 23 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 10 10 29 5 5 5 11 11 31 2 2 2 6 6 12 7 7 7 13 13 34 8 8 8 14 14 36 9 9 15 10 10 10 17 17 38 11 11 11 18 18 40 12 12 19 12 12 20 13 13 13 45 45 46 14 14 14 48 48 49 1 1 15 16 16 21 19 19 20 21 21 21 52 52 53 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 44 5 6 6 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 6 12 33 12 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 16 16 17 38 39 38 39 39 18 40 41 40 41 41 19 42 42 20 43 43 45 46 47 46 47 47 48 49 50 49 50 50 15 21 21 21 51 51 20 22 22 52 53 54 53 54 54 108.6358 113.2903 112.7446 113.0576 113.4479 107.8966 110.5517 108.5335 109.7296 106.4013 113.3675 108.2397 111.2384 108.2359 109.3351 106.1178 113.6637 111.5036 109.5778 107.677 107.4002 106.7048 113.5705 108.3733 109.6395 109.5535 109.1951 106.2482 112.5131 110.0024 108.6467 109.2005 110.0811 106.2017 108.8067 107.2519 109.7452 112.8275 108.8176 109.3554 112.8782 108.9247 109.2505 109.5552 109.3075 106.7372 113.072 109.5527 109.546 109.0838 109.1409 106.2132 119.7634 121.2754 118.93 112.9314 109.4093 108.7638 109.6005 109.5033 106.4203 112.9044 109.1479 109.1713 109.5925 109.5923 106.2103 119.3278 120.4683 120.2012 120.2992 118.898 120.7842 110.8094 110.9584 111.5296 107.7182 107.9575 107.7089 110.9823 111.0175 111.499 107.6053 107.7692 107.7969 117.4537 119.0058 123.5405 122.1123 119.6588 118.2279 115.7883 122.6627 121.5485 111.3403 111.2331 110.782 106.5858 108.3585 108.3805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 6 6 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 16 16 9 9 15 15 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 12 12 43 43 1 1 15 15 16 16 51 51 19 19 19 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 6 12 33 7 23 24 7 23 24 8 25 26 8 25 26 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 12 33 2 12 33 2 12 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 16 15 16 15 16 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 19 42 20 43 20 43 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 21 1 21 21 51 21 51 20 22 20 22 19 22 19 22 52 53 54 52 53 49.68 172.0174 -69.285 -152.4841 -32.2091 83.7646 77.5136 -162.2114 -46.2377 77.6063 -162.3068 -46.0959 -152.5494 -32.4625 83.7484 -149.293 88.7707 -29.1353 80.5863 -41.3501 -159.2561 71.7928 -166.224 -50.657 -48.1206 73.8626 -170.5704 -164.0085 -42.0253 73.5417 -179.6861 -57.6985 58.1643 60.2249 -177.7874 -61.9246 -54.9493 67.0384 -177.0988 -171.7057 69.3949 -52.1613 -47.6706 -166.5699 71.8738 66.9135 -51.9859 -173.5421 -173.4943 -51.5747 64.6699 65.1803 -172.9001 -56.6555 -50.7993 71.1203 -172.6351 -179.9276 -58.0299 58.1062 57.6314 179.5292 -64.3347 -58.5931 63.3047 179.4408 153.1711 -28.8828 -87.0295 90.9166 34.2219 -147.832 -176.6803 -54.3191 61.5449 61.7558 -175.883 -60.019 -54.8767 67.4845 -176.6515 179.7967 -58.0591 57.6361 57.6362 179.7804 -64.5244 -58.0103 64.1339 179.8291 177.638 -1.7537 -0.3563 -179.748 -177.6019 3.957 0.361 -178.0802 -59.0639 60.5539 -179.362 178.682 -61.7002 58.3839 62.2933 -178.0889 -58.0048 -59.7203 59.9082 -179.8765 178.3855 -61.9859 58.2293 62.2037 -178.1677 -57.9525 179.9681 -0.0114 -0.6385 179.382 0.0035 -179.6387 178.4149 -1.2273 -179.619 0.1191 0.3602 -179.9016 -0.3534 179.9053 179.2937 -0.4476 -59.2706 59.4529 -179.931 120.4528 -120.8238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.03155 -0.01583 -0.04978 0.05437 0.00172 0.01824 -0.02275 0.02519 0.01262 0.05513 0.02653 -0.01613 -0.01366 0.03900 0.02239 0.02246 0.03303 0.03010 -0.03131 0.02643 0.06003 -0.02895 0.09333 -0.16757 0.01031 0.09358 0.02083 0.02010 -0.03924 -0.00917 0.08255 0.05758 0.21765 -0.11409 0.01426 0.03095 0.20765 -0.02833 0.07417 -0.02878 0.01223 -0.14298 -0.10987 -0.13805 0.32919 0.06484 0.18169 0.08757 0.00246 0.05054 -0.09948 -0.23011 -0.20269 -0.14951 -0.63679 -0.42356 0.16760 0.07469 -0.17240 -0.46829 -0.41978 0.25193 -0.07959 -0.33038 -0.03323 -0.19093 -0.02878 0.09037 -0.01434 0.18224 -0.09823 0.08420 -0.44127 -0.54295 0.00079 -0.04450 0.20374 0.04773 0.00994 -0.03338 0.06860 -0.00490 0.01846 0.00148 0.00823 -0.03037 0.02777 0.01169 -0.00021 -0.00059 0.00099 0.00070 0.00068 0.00169 0.00553 0.00787 0.00453 0.00331 -0.00212 -0.00076 0.00199 0.00155 0.00204 -0.00231 0.00038 0.00498 -0.00047 0.00070 0.00526 0.00005 0.00004 -0.00001 0.00051 -0.00096 0.00001 0.00005 -0.00121 0.00028 0.00044 0.00078 0.00029 0.00071 0.00004 0.00001 0.00004 0.00004 0.00321 -0.00001 0.00000 0.00002 -0.00001 0.00165 0.00013 -0.00003 -0.00221 0.00090 -0.00108 0.00019 0.01045 -0.00043 0.00087 0.00097 0.00219 -0.00470 0.00390 0.00747 0.01503 0.00115 -0.01587 0.01722 0.01056 -0.00146 -0.00181 0.00770 0.00985 0.00186 -0.00332 -0.01697 -0.00582 0.00449 -0.02861 -0.02030 -0.01379 -0.01756 -0.01226 -0.01067 -0.00378 -0.01583 0.00263 0.00905 0.02050 -0.00647 0.03660 -0.01203 -0.15785 0.00324 -0.00811 -0.01486 -0.00648 -0.04462 -0.08607 0.04537 -0.00257 0.00252 0.00165 0.00572 -0.01440 0.02484 0.00705 -0.00816 -0.04694 0.01200 0.00864 -0.02624 0.00192 0.00339 -0.00154 -0.00178 -0.00097 -0.00228 -0.03030 -0.04286 -0.01893 0.05620 -0.04672 0.00880 -0.04135 -0.14555 0.04430 -0.50737 -0.04683 -0.24796 -0.18510 0.25554 0.04368 -0.42275 -0.30094 -0.12331 0.27063 0.10143 -0.13169 0.28959 -0.15316 0.89497 0.13364 0.92175 -0.33968 0.15438 -0.03295 0.07270 0.11234 -0.14414 0.38028 -0.13631 0.09509 -0.05487 -0.19765 0.04047 -0.37389 0.10055 -0.50204 0.24798 0.09729 0.13005 -0.78988 -1.08903 -0.34641 0.36623 -0.22158 0.50596 0.01627 -0.83017 -0.53399 -0.07834 0.45847 0.06946 -0.11526 0.32674 -0.17852 -0.23954 -0.04424 0.18744 -0.40872 0.03794 -0.18010 -0.10860 0.08135 0.19487 0.17255 0.05398 0.31886 -0.02646 -0.08634 0.50129 -0.32799 0.07089 -0.04775 0.04816 0.02946 -0.11401 0.02596 -0.41793 0.38977 -0.63572 -0.02703 -0.01271 -0.61868 0.09836 -0.01200 0.01256 0.06916 -0.25267 0.30638 -0.25736 -0.12318 0.38583 0.16197 0.16799 -0.34128 -0.07908 0.18433 0.40971 -0.12432 -0.08187 0.19244 0.02861 0.13353 -0.36728 -0.04789 -0.09156 -0.29579 0.13986 0.36258 -0.07625 -0.05159 -0.10105 0.06754 -0.12834 -0.07665 -0.00991 -0.50555 0.00167 -0.45273 -0.46093 -1.17667 0.36592 0.30303 0.09110 0.02510 0.14081 -0.19464 0.25682 0.06762 0.08305 0.01918 0.40746 -0.47546 0.00679 -0.38119 0.01906 -0.01296 -0.08715 0.16959 0.44290 0.67755 0.76752 1.34254 1.13172 -0.08523 0.16112 0.20524 1.04224 0.91374 -0.31231 0.07561 0.56828 0.08827 0.34302 0.03354 -0.36378 0.15405 -0.12371 0.10093 -0.26460 0.48919 0.59953 0.08636 0.06075 -0.30654 -0.23563 -0.07635 0.06672 -0.16105 -0.01878 0.00537 -0.01798 -0.11178 0.22460 -0.10897 -0.02476 -0.00377 -0.00032 -0.02873 -0.00483 0.01526 -0.00721 -0.03296 -0.08444 -0.06261 -0.06404 0.05646 0.02857 -0.03660 -0.03669 -0.03613 0.02151 -0.04970 -0.01865 0.00203 -0.00659 -0.02254 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 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 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 2.3337 0.5338 -0.8912 2.5544 -136.1474 -142.3680 -147.4910 0.9750 1.6224 1.1383 5.8547 -0.3658 -5.4889 0.9750 1.6224 1.1383 63.4388 -62.4732 -94.0168 47.9380 -36.0157 -58.7476 50.3993 -25.7092 -29.9834 0.2061 -10675.5002 -1605.0896 -2759.8062 124.9944 323.1321 -44.1292 -498.8748 192.7021 -486.5025 -2081.3012 -2240.4390 -702.9625 -130.1355 48.5068 -2.3796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:17,18,22,13,14,10,11,7,8,20,16,4,5,15,6,21,12,19,9,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:54ClONCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;s12;s13;s14;s1s15;s16;s19s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s2;s17;s17;s17;s18;s18;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2633716 0.1481075 0.1338118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 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 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 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 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= 20100 NPrTT= 98460 LenC2= 17509 LenP2D= 52888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 280 280 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1331.37408757167 -1331.52895161369 -0.154864042014 -1331.90614457253 -0.377192958838 -1331.91175939946 -0.005614826932 -1331.93337270705 -0.021613307591 -1331.93425730591 -0.000884598864 -1331.93428929686 -0.000031990949 -1331.93429610660 -0.000006809742 -1331.93424964763 0.000046458977 -1331.93424948801 0.000000159617 -1331.93425006773 -0.000000579725 -1331.93425031341 -0.000000245671 -1331.93425032101 -0.000000007600 -1331.93425032128 -0.000000000274 -1331.93425032138 -0.000000000101 -1331.93425032130 0.000000000084 -1331.93425032 16 1.326816399850e+03 -7.136779326589e+03 2.469570371391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.18132901e-01 2.10007145e-01 -3.50614646e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016368476 0.012546202 0.042350850 -0.008166529 -0.013160940 -0.018828636 0.003004052 0.017477231 -0.014183905 0.002543243 -0.003585634 0.003985180 -0.008991789 -0.005864926 0.015049282 -0.001388629 0.005811013 0.017045394 0.004523260 0.000156671 -0.001900658 0.000540420 -0.001060045 -0.005500576 -0.000820615 -0.002973708 -0.007457900 -0.003477350 -0.001642248 -0.001850206 0.000568938 0.001059846 0.005549270 0.006508773 -0.002510423 0.002545464 -0.000930685 0.000218264 -0.000355754 0.000750364 -0.000551449 0.000233489 0.007073111 0.002242074 0.003621879 0.004503985 -0.003601774 -0.013170637 -0.004211922 -0.000758621 0.003595740 0.004789834 -0.002159097 0.003689498 0.009867468 -0.008350530 -0.027654785 -0.000871931 -0.000242500 -0.002022322 -0.004767200 -0.001002992 -0.001484574 -0.013623247 -0.000627182 0.002989959 -0.004848045 0.000633637 -0.002656694 0.001177898 0.001469614 -0.005071573 -0.000901066 0.000352781 0.002242660 0.000115580 0.004185913 -0.001807331 0.002634479 -0.001786678 -0.000452788 0.006541586 -0.005268892 0.000573454 0.000642171 0.000624700 0.000813950 0.000116396 0.001586946 0.001988759 0.001817933 0.000605308 -0.001334411 -0.000584811 -0.000189980 -0.002815860 -0.002213601 0.009879213 0.001267748 0.005424718 0.006969618 0.005078277 0.001844596 0.001205700 0.001594681 -0.000736918 -0.002284459 -0.000440276 0.001225151 0.001851133 -0.000122719 0.001623418 0.001512711 0.000030078 0.000803574 -0.000234273 -0.000394951 -0.000338448 0.001391538 -0.000316861 -0.001129189 -0.000589067 -0.000503469 -0.006487626 -0.004001862 -0.004810523 0.001139669 -0.000120340 0.001729477 0.011884327 -0.003268721 -0.001895028 -0.000980313 -0.004369518 -0.001993836 0.006760436 0.000162949 0.003750499 -0.005112837 0.001595657 0.004573120 -0.001612436 -0.005216779 -0.004230006 0.002568373 0.005393451 -0.003384516 0.004609086 -0.002195763 0.004589630 -0.004048652 -0.001146325 -0.002213694 -0.001410074 -0.001076288 0.002935130 -0.001780947 0.002475620 0.001694654 0.000200497 -0.001566779 -0.004663634 0.042350850 0.006468756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1331.95890850139 -1331.95922382163 -0.000315320242 -1331.95922297461 0.000000847017 -1331.95920301050 0.000019964111 -1331.95920299470 0.000000015805 -1331.95920377555 -0.000000780848 -1331.95920397899 -0.000000203445 -1331.95920401596 -0.000000036965 -1331.95920401672 -0.000000000760 -1331.95920401679 -0.000000000070 -1331.95920401686 -0.000000000073 -1331.95920402 11 1.325944153226e+03 -7.187758894424e+03 2.495578269000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695083 -18.765321 -13.991343 -9.958848 -9.956141 -9.927418 -9.922376 -9.921065 -9.916901 -9.913748 -9.908790 -9.905638 -9.899701 -9.891544 -9.890564 -9.889634 -9.889615 -9.884152 -9.880231 -9.877403 -9.873441 -9.867602 -9.174073 -6.999499 -6.986410 -6.985867 -0.934162 -0.840077 -0.802402 -0.753645 -0.723562 -0.716327 -0.708735 -0.679670 -0.673622 -0.660938 -0.649889 -0.620439 -0.606586 -0.582208 -0.558814 -0.547670 -0.537348 -0.516348 -0.514229 -0.507270 -0.497658 -0.465500 -0.446430 -0.430038 -0.426757 -0.420573 -0.412172 -0.404488 -0.398265 -0.393236 -0.382969 -0.378696 -0.373963 -0.371898 -0.368418 -0.361484 -0.358591 -0.347373 -0.343386 -0.340905 -0.337357 -0.332143 -0.327150 -0.321161 -0.313219 -0.309639 -0.304052 -0.298198 -0.294031 -0.289116 -0.285764 -0.283667 -0.279398 -0.276681 -0.276190 -0.269723 -0.266073 -0.262705 -0.260543 -0.230015 -0.216310 -0.208197 -0.164958 -0.037167 -0.036054 -0.009388 0.034738 0.068237 0.074072 0.078840 0.085540 0.091387 0.094226 0.097712 0.100585 0.105949 0.111378 0.117175 0.121642 0.124317 0.130939 0.131864 0.138261 0.141509 0.145293 0.146577 0.151946 0.154904 0.157524 0.161934 0.167338 0.169053 0.172230 0.175933 0.179339 0.180982 0.183853 0.185803 0.190738 0.193224 0.195835 0.200825 0.208889 0.209581 0.215476 0.218498 0.220877 0.225580 0.230292 0.233614 0.242822 0.246698 0.248876 0.250944 0.252402 0.260725 0.261150 0.266836 0.275987 0.278112 0.283355 0.284180 0.294255 0.296914 0.307162 0.311300 0.320030 0.323992 0.330728 0.336533 0.340193 0.345849 0.348360 0.353476 0.359972 0.364428 0.369153 0.374386 0.378467 0.383554 0.388339 0.401488 0.405255 0.406892 0.415236 0.415488 0.421538 0.425786 0.427936 0.438598 0.455303 0.458161 0.462367 0.470989 0.475853 0.486772 0.497739 0.502282 0.502445 0.509012 0.512383 0.525587 0.531575 0.543556 0.553363 0.559475 0.568883 0.584765 0.589470 0.596914 0.610748 0.632213 0.644833 0.668206 0.681345 0.705549 0.708214 0.717520 0.742469 0.757364 0.794444 0.800736 0.805156 0.843436 0.853284 0.856705 0.886150 0.894087 0.899934 0.906460 0.907463 0.926418 0.930225 0.944801 0.957009 0.967438 0.978383 0.979582 0.988748 0.998386 1.012154 1.021383 1.025727 1.029053 1.050831 1.056831 1.073589 1.077194 1.078872 1.084070 1.099266 1.113866 1.114404 1.119475 1.131782 1.139734 1.144701 1.160953 1.165596 1.176465 1.189535 1.193385 1.203025 1.211865 1.219104 1.228962 1.240596 1.252837 1.271798 1.314498 1.325950 1.356708 1.374286 1.386321 1.401543 1.483050 1.487668 1.502030 1.599568 1.748322 5.910310 5.923608 5.942265 8.848815 22.314193 22.490086 22.515329 22.525370 22.565240 22.582646 22.598437 22.608916 22.627642 22.634266 22.647764 22.655757 22.666422 22.677103 22.685714 22.691618 22.698509 22.721105 22.803877 31.559782 41.522971 217.753605 137.016884 29.118183 22.049129 15.958835 15.955247 15.957207 15.955633 15.958258 15.958361 15.954303 15.953210 15.954834 15.954334 15.955902 15.958531 15.957116 15.958923 15.957515 15.957717 15.958829 15.957973 15.957538 21.398187 20.479585 20.497132 20.497418 2.505074 1.730755 1.861824 2.279006 1.360944 1.581260 1.411376 1.445031 1.424147 1.940782 1.486707 1.502368 1.436868 1.578064 1.496361 1.456882 1.405577 1.414864 1.317500 1.431571 1.304839 1.298942 1.335000 1.073715 1.121473 1.095244 1.293399 1.181525 1.276170 1.150317 1.150223 1.061855 1.081208 1.423094 1.101462 1.288184 1.156756 1.203858 1.080835 1.223952 1.137587 1.212217 1.221942 1.227124 1.210089 1.522263 1.579674 1.238355 1.183851 1.302992 1.267016 1.658382 1.640769 1.091796 1.404902 1.306113 1.373875 1.119033 2.350460 1.939451 1.565841 1.501898 1.710646 1.451650 1.527410 2.644594 1.513651 1.227009 1.254784 1.044086 1.067863 1.102208 1.394521 1.216256 1.219770 1.219766 1.281308 1.091924 1.179528 1.210913 1.158452 1.467413 1.242904 1.221307 1.105630 1.217295 1.157382 0.991539 1.259025 1.201123 1.355750 1.259382 1.280193 1.036444 0.850411 1.153172 1.311719 1.177259 1.366222 1.181735 1.156270 1.300748 1.348479 1.289393 1.462463 1.450763 1.231868 1.472672 1.295233 1.193836 1.456476 1.397699 1.365414 1.456515 1.312487 1.519496 1.254217 1.424578 1.498647 1.283017 1.288963 1.456207 1.473643 1.403398 1.327347 1.286924 1.496971 1.438649 1.655424 1.587320 1.648286 1.692904 1.804683 1.690888 1.775669 1.773412 1.817995 1.873455 1.788021 2.158339 2.025891 2.051600 2.099685 1.971126 2.000222 1.886239 2.300853 2.148815 2.100820 2.236342 1.879712 1.763890 1.699063 2.218172 2.362376 2.044174 2.265534 1.919102 2.189404 2.295458 2.141171 1.928835 2.104041 1.949192 2.481245 1.838771 2.039178 2.166254 2.072233 2.273914 2.063693 3.135257 2.617673 2.195396 2.178434 2.380397 2.712671 2.573419 2.351129 2.313708 2.492572 2.550782 2.561199 2.833689 2.895815 2.721476 2.784405 2.662520 2.988395 2.996684 2.965905 2.890823 2.954724 2.926268 2.796512 2.863132 2.998030 3.023919 2.907550 3.033929 2.587617 2.943689 2.827001 2.944294 2.869654 2.692867 2.866038 2.648887 2.739167 2.584803 2.689442 2.793492 2.720035 2.803595 2.788519 2.844856 2.759281 2.797752 2.752759 2.747605 2.576347 2.690951 2.697102 2.726402 2.724519 2.672324 2.764657 2.710117 2.727864 3.076117 2.908880 2.857318 2.937318 2.941414 2.895422 3.059373 2.918193 2.985931 3.813544 4.779282 16.516455 16.573682 16.516108 34.874335 57.407937 57.410801 57.415968 57.415384 57.403877 57.409196 57.409817 57.409071 57.398997 57.396635 57.397622 57.385718 57.380425 57.383059 57.388930 57.379382 57.374001 57.398136 57.385560 80.071535 105.847980 561.960056 1.325944153226D+03 PT17210.600S 2017-12-10T16:04:36.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|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|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 1.22405 0.97438 1.00962 1.08639 0.92481 1.80158 1.80051 1.78703 0.22678 0.22758 0.22793 0.91498 0.89388 0.73042 0.89871 0.92704 0.61114 1.13228 0.85952 0.93906 0.91249 1.09149 1.27488 1.09788 0.32396 0.47116 0.37228 1.15952 0.83072 0.83586 0.80670 0.90079 1.01664 1.05951 0.07669 0.18496 0.25959 1.17436 0.81414 0.73031 0.64327 0.91015 0.80321 0.90712 0.13906 0.07951 0.17368 1.17437 0.81411 0.73309 0.63909 0.81421 0.91819 0.88660 0.04483 0.16801 0.14752 1.17435 0.81408 0.73379 0.65434 0.86485 0.88578 0.87923 0.13171 0.10436 0.18039 1.17428 0.81416 0.72332 0.63374 0.88108 0.89895 0.88459 0.11724 0.17475 0.11603 1.17429 0.81417 0.72627 0.60424 0.87558 0.91082 0.87583 0.07774 0.21177 0.12235 1.17443 0.81387 0.74577 0.60295 0.92239 0.86627 0.76869 0.14861 0.11223 0.04553 1.17429 0.81421 0.72559 0.60934 0.89301 0.89122 0.87583 0.12422 0.13456 0.07767 1.17429 0.81424 0.72442 0.60594 0.87496 0.90740 0.87991 0.06873 0.16695 0.12893 1.17436 0.81386 0.75591 0.40683 0.90451 0.79250 0.90939 -0.17715 0.17232 -0.17528 1.17428 0.81426 0.72367 0.60725 0.89333 0.88985 0.88050 0.13923 0.14491 0.08929 1.17429 0.81427 0.72510 0.59944 0.87000 0.91009 0.88007 0.06468 0.18128 0.14141 1.17430 0.81381 0.74808 0.51319 0.91725 0.80560 0.92350 0.05974 0.21551 0.14574 1.17434 0.81400 0.75006 0.55220 0.91862 0.77760 0.93539 0.03376 0.22503 0.23358 1.17422 0.81432 0.72595 0.67645 0.92073 0.90500 0.89372 0.22503 0.20110 0.17927 1.17423 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-0.17217 -0.63488 -0.46262 0.34978 0.20683 0.27850 -0.15295 0.24482 0.11043 -0.06458 0.02428 0.01352 -0.05008 0.01178 0.02565 0.03755 0.18418 -0.10867 -0.02521 -0.00959 -0.00672 -0.03720 0.01289 0.01132 0.00411 0.04570 -0.09979 -0.04819 -0.07238 0.04872 -0.02855 -0.03183 0.05300 -0.00045 -0.00027 -0.03319 0.00983 -0.00462 -0.00457 -0.02212 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22403 0.97464 1.01017 1.08559 0.93323 1.80211 1.79767 1.78779 0.22734 0.22823 0.22861 0.91527 0.85257 0.73092 0.94623 0.90019 0.69399 1.13236 0.85943 0.94402 0.93276 1.14261 1.32053 0.96997 0.40690 0.50945 0.24636 1.15936 0.83091 0.82353 0.77483 0.97820 1.02029 1.01778 0.13446 0.18047 0.18282 1.17436 0.81416 0.73106 0.65061 0.91264 0.80579 0.90245 0.14193 0.08673 0.15161 1.17436 0.81416 0.73137 0.63926 0.81319 0.90585 0.90295 0.07296 0.16201 0.14760 1.17437 0.81411 0.73412 0.64453 0.90077 0.89215 0.83170 0.15776 0.13423 0.14085 1.17431 0.81417 0.72475 0.62773 0.87602 0.89806 0.88022 0.10839 0.16619 0.11663 1.17430 0.81416 0.72564 0.61538 0.87920 0.90319 0.87441 0.09435 0.18069 0.10867 1.17445 0.81392 0.74100 0.62432 0.89776 0.91987 0.72707 0.16175 0.11314 0.04657 1.17430 0.81423 0.72484 0.61414 0.87217 0.91348 0.86981 0.10046 0.16900 0.07890 1.17431 0.81425 0.72388 0.61305 0.87160 0.90103 0.87832 0.08791 0.14972 0.12106 1.17438 0.81393 0.75773 0.39527 0.90604 0.80300 0.88208 -0.21864 0.11233 -0.13538 1.17431 0.81427 0.72430 0.61292 0.87614 0.89891 0.87434 0.13228 0.14927 0.09147 1.17431 0.81428 0.72458 0.60787 0.87154 0.90286 0.87518 0.08400 0.16496 0.13794 1.17435 0.81392 0.75161 0.53652 0.93311 0.80903 0.88340 0.18040 0.21818 0.09579 1.17437 0.81401 0.75064 0.56103 0.90480 0.79453 0.91792 0.04431 0.24477 0.19905 1.17426 0.81435 0.72377 0.69141 0.91185 0.91144 0.87717 0.22523 0.21778 0.16222 1.17426 0.81436 0.72489 0.68473 0.87471 0.90849 0.91599 0.15313 0.21614 0.22847 1.17450 0.81379 0.74199 0.72909 0.94394 0.81850 0.76836 0.02785 0.19456 0.06274 1.17440 0.81403 0.75164 0.54972 0.93391 0.79757 0.87796 0.21079 0.21700 0.07200 1.17440 0.81398 0.75696 0.37583 0.89052 0.80160 0.88727 -0.24650 0.10413 -0.07456 1.17419 0.81431 0.72263 0.72538 0.88939 0.93201 0.91227 0.19004 0.23672 0.20480 0.51715 0.28499 0.51416 0.29062 0.51826 0.28588 0.51251 0.30097 0.51176 0.30980 0.51482 0.24734 0.51297 0.29867 0.51373 0.28804 0.51444 0.29390 0.51229 0.28841 0.51790 0.27728 0.51265 0.25708 0.51366 0.31313 0.51334 0.30326 0.51309 0.30324 0.51449 0.30245 0.51351 0.28462 0.51404 0.28978 0.51391 0.28559 0.51194 0.22932 0.51145 0.21550 0.48897 0.17573 0.50970 0.26187 0.51116 0.28409 0.51170 0.28048 0.51088 0.27899 0.51092 0.28006 0.51122 0.27110 0.51591 0.25256 0.50606 0.24925 0.50611 0.24781 0.51176 0.26729 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.082409 -0.464394 -0.102651 -0.371346 -0.363702 -0.424595 -0.386470 -0.370001 -0.219835 -0.331345 -0.335137 0.509267 -0.348209 -0.357527 -0.396314 -0.405430 -0.709468 -0.695178 -0.275317 -0.399018 0.516371 -0.801734 0.197862 0.195220 0.195858 0.186519 0.178445 0.237836 0.188360 0.198227 0.191665 0.199298 0.204818 0.230269 0.173213 0.183400 0.183667 0.183062 0.201863 0.196177 0.200501 0.258735 0.273053 0.335306 0.228426 0.204753 0.207823 0.210132 0.209018 0.217676 0.231531 0.244691 0.246085 0.220950 0.00000 7.80175811e-01 8.58248826e-01 -5.60006552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9830 2.1815 -1.4234 3.2737 -134.2658 -146.0996 -144.6324 -1.3993 -5.3270 -2.6348 7.4001 -4.4337 -2.9665 -1.3993 -5.3270 -2.6348 -43.8443 14.1156 -106.4570 16.7831 3.3101 -19.1384 36.1288 21.3054 -27.4887 7.5820 -7326.7824 -2308.7087 -3036.1496 101.4098 69.3088 25.8573 61.0219 -18.7580 -14.4971 -1662.4626 -1790.1427 -919.3516 -6.2640 20.4733 -15.7641 0 -1331.959204 7.053E-9 9.102E-6 5.5018095,-3.2963172,-2.2054924,-1.0403099,-3.9604724,-1.9589387 C01 [X(C19H32Cl1N1O1)] 0.7801758 0.8582488 -0.5600066 @ 0.000004832 0.000002993 0.000004851 -0.000010389 -0.000017031 -0.000010925 0.000003896 -0.000005734 -0.000012365 -0.000002669 -0.000000857 -0.000034804 -0.000004550 0.000004022 0.000010311 0.000002755 -0.000005647 0.000052205 -0.000018325 -0.000009748 0.000012450 0.000010179 -0.000020750 -0.000005041 -0.000014862 0.000010967 -0.000012899 -0.000002571 0.000013918 -0.000021802 -0.000006237 0.000011253 0.000006801 0.000013165 0.000004274 0.000006197 -0.000007629 -0.000019607 0.000009619 0.000005536 0.000002328 0.000003305 -0.000015370 0.000006948 0.000014771 0.000008810 0.000008528 0.000001386 -0.000002964 0.000004207 -0.000008239 -0.000001359 0.000007582 0.000004695 0.000015093 -0.000016425 0.000005572 0.000005026 -0.000006665 -0.000014023 -0.000012097 0.000003291 -0.000017871 -0.000005349 -0.000005718 0.000005214 -0.000005751 -0.000008016 -0.000013130 0.000008828 0.000009361 -0.000005084 0.000001366 0.000009119 0.000006221 -0.000001533 0.000001860 -0.000000765 0.000004618 -0.000011712 -0.000005050 0.000004636 0.000002197 -0.000006311 -0.000000345 -0.000001808 -0.000002280 -0.000000025 -0.000002362 0.000005934 0.000002229 0.000006223 -0.000005660 -0.000006699 0.000000468 0.000003253 0.000001525 -0.000001416 0.000009307 -0.000009223 -0.000008501 0.000004966 0.000000841 0.000009194 0.000001995 -0.000001984 0.000002037 -0.000003557 0.000002625 -0.000000725 0.000004442 0.000001364 0.000004249 -0.000004501 0.000012092 0.000001489 0.000008311 0.000001415 0.000002626 0.000002201 -0.000003143 0.000001837 0.000000124 0.000018448 -0.000005577 -0.000007485 -0.000007169 -0.000003234 0.000001211 0.000006956 0.000008756 -0.000003941 -0.000005054 -0.000007186 -0.000007799 0.000004705 0.000004482 0.000004184 -0.000002406 0.000002179 0.000002047 -0.000000424 0.000000396 0.000000091 0.000003859 0.000005652 0.000000089 0.000000730 0.000003589 0.000006232 -0.000004098 -0.000007110 0.000001365 0.000003434 -0.000000657 -0.000000407 0.000004701 0.000011527 0.000008068 -0.000001441 -0.000001067 -0.000003478 293.6623999999998 AuxInfo=1/0/N:17,18,22,13,14,10,11,7,8,20,16,4,5,15,6,21,12,19,9,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:54ClONCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;s12;s13;s14;s1s15;s16;s19s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s2;s17;s17;s17;s18;s18;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000225016 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H32ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6623999999998 0 1 AuxInfo=1/0/N:17,18,22,13,14,10,11,7,8,20,16,4,5,15,6,21,12,19,9,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:54ClONCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;s12;s13;s14;s1s15;s16;s19s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s2;s17;s17;s17;s18;s18;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28895.inp" -scrdir="/scratch/" chk=000225016-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 000225016 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000457 0.000094 0.081213 0.023548 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.734056e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2034.2772763543 292 668 292 89 89 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 C19H32ClNO 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 0 293.6623999999998 AuxInfo=1/0/N:17,18,22,13,14,10,11,7,8,20,16,4,5,15,6,21,12,19,9,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(12,13)/CRV:10.3,11.3,14.3,16.3,17.3,18.3/rA:54ClONCCCCCCCCC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;s12;s13;s14;s1s15;s16;s19s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s2;s17;s17;s17;s18;s18;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2633716 0.1481075 0.1338118 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= 98460 LenC2= 17509 LenP2D= 52888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1331.42777814361 -1331.56477151972 -0.136993376108 -1331.93384511929 -0.369073599563 -1331.93586557442 -0.002020455132 -1331.95773227047 -0.021866696050 -1331.95897172333 -0.001239452859 -1331.95901288264 -0.000041159310 -1331.95902300068 -0.000010118039 -1331.95910540951 -0.000082408830 -1331.95910499402 0.000000415488 -1331.95910597247 -0.000000978450 -1331.95910616171 -0.000000189237 -1331.95910617673 -0.000000015027 -1331.95910617712 -0.000000000391 -1331.95910617722 -0.000000000094 -1331.95910617717 0.000000000050 -1331.95910618 16 1.325944506610e+03 -7.187759249354e+03 2.495578360213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855209. IVT= 278446 IEndB= 278446 NGot= 939524096 MDV= 24245620 LenX= 24245620 LenY= 24159915 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= 42778 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= 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927592440. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.23D+02 7.13D+00. AX will form 162 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 8.14D+01 1.99D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.25D-01 7.43D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 161 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.13D-04 6.64D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 9.32D-09 5.77D-06. 3 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 5.11D-13 7.43D-08. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 4.65D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 724 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.851 9.215 240.009 -2.769 14.483 177.598 399.823 5.622 422.783 -9.778 41.130 288.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9888.800S 2017-12-10T16:46:03.000+01:00 -100.69509 -18.76533 -13.99137 -9.95884 -9.95614 -9.92741 -9.92238 -9.92106 -9.91690 -9.91373 -9.90878 -9.90564 -9.89970 -9.89154 -9.89057 -9.88964 -9.88962 -9.88414 -9.88023 -9.87739 -9.87343 -9.86759 -9.17408 -6.99950 -6.98641 -6.98587 -0.93417 -0.84008 -0.80240 -0.75364 -0.72356 -0.71632 -0.70873 -0.67967 -0.67362 -0.66094 -0.64988 -0.62044 -0.60658 -0.58221 -0.55882 -0.54767 -0.53735 -0.51635 -0.51423 -0.50727 -0.49766 -0.46550 -0.44643 -0.43004 -0.42676 -0.42057 -0.41217 -0.40449 -0.39826 -0.39323 -0.38297 -0.37869 -0.37396 -0.37189 -0.36842 -0.36148 -0.35859 -0.34737 -0.34338 -0.34090 -0.33736 -0.33215 -0.32715 -0.32116 -0.31322 -0.30964 -0.30405 -0.29820 -0.29403 -0.28912 -0.28576 -0.28367 -0.27940 -0.27668 -0.27619 -0.26972 -0.26608 -0.26270 -0.26054 -0.23002 -0.21631 -0.20820 -0.16497 -0.03716 -0.03605 -0.00938 0.03473 0.06824 0.07407 0.07885 0.08553 0.09138 0.09423 0.09772 0.10059 0.10595 0.11137 0.11717 0.12165 0.12431 0.13092 0.13187 0.13826 0.14152 0.14529 0.14658 0.15195 0.15490 0.15752 0.16194 0.16734 0.16906 0.17223 0.17594 0.17934 0.18098 0.18386 0.18581 0.19074 0.19323 0.19584 0.20083 0.20889 0.20959 0.21547 0.21850 0.22088 0.22557 0.23030 0.23362 0.24282 0.24670 0.24888 0.25095 0.25241 0.26073 0.26116 0.26684 0.27599 0.27812 0.28337 0.28419 0.29426 0.29692 0.30715 0.31130 0.32004 0.32399 0.33075 0.33654 0.34019 0.34583 0.34836 0.35348 0.35999 0.36445 0.36916 0.37438 0.37848 0.38356 0.38835 0.40148 0.40526 0.40688 0.41524 0.41548 0.42153 0.42579 0.42795 0.43859 0.45530 0.45813 0.46237 0.47100 0.47586 0.48678 0.49775 0.50229 0.50247 0.50901 0.51241 0.52560 0.53158 0.54359 0.55335 0.55949 0.56885 0.58478 0.58949 0.59691 0.61076 0.63222 0.64483 0.66822 0.68135 0.70553 0.70819 0.71755 0.74245 0.75739 0.79444 0.80077 0.80515 0.84343 0.85327 0.85673 0.88618 0.89408 0.89993 0.90647 0.90747 0.92642 0.93023 0.94479 0.95699 0.96745 0.97839 0.97958 0.98875 0.99839 1.01216 1.02139 1.02574 1.02906 1.05084 1.05683 1.07360 1.07719 1.07887 1.08407 1.09928 1.11387 1.11437 1.11948 1.13178 1.13974 1.14471 1.16095 1.16559 1.17646 1.18954 1.19339 1.20304 1.21187 1.21910 1.22896 1.24060 1.25284 1.27180 1.31450 1.32594 1.35672 1.37429 1.38633 1.40153 1.48305 1.48768 1.50203 1.59958 1.74833 5.91033 5.92360 5.94225 8.84880 22.31420 22.49008 22.51533 22.52538 22.56524 22.58265 22.59843 22.60892 22.62765 22.63426 22.64777 22.65576 22.66641 22.67710 22.68572 22.69161 22.69851 22.72111 22.80388 31.55976 41.52296 217.75360 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.082434 -0.464387 -0.102562 -0.371544 -0.363652 -0.424558 -0.386391 -0.370223 -0.219913 -0.331128 -0.335091 0.509467 -0.348237 -0.357582 -0.396429 -0.405468 -0.709312 -0.695140 -0.275078 -0.398932 0.516207 -0.801747 0.197909 0.195275 0.195848 0.186519 0.178458 0.237828 0.188324 0.198182 0.191711 0.199364 0.204758 0.230206 0.173138 0.183377 0.183669 0.183038 0.201848 0.196182 0.200520 0.258682 0.273048 0.335306 0.228376 0.204693 0.207787 0.210131 0.209011 0.217669 0.231500 0.244700 0.246111 0.220968 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 Cl O N C C C C C C C C C C C C C C C C C C C -0.082434 -0.129081 -0.102562 0.021640 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