Gaussian 09 GINC-KIMIK2019 CBGUSER 000213631 EM64L-G09RevD.01 16-Nov-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 357.7078999999997 0 1 AuxInfo=1/0/N:26,21,27,22,19,24,25,20,12,7,8,11,9,10,16,13,6,14,18,23,17,15,1,5,4,3,2/E:(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:51ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s2s4;s5s13;s5s14;s15;s14;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31605.inp" -scrdir="/scratch/" chk=000213631.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 000213631 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 23 15 9 10 11 6 15 41 16 17 43 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 13 39 40 14 16 17 19 18 42 20 23 24 21 44 22 45 22 46 47 25 26 48 27 49 27 50 51 1.7275 1.2198 1.4993 1.5004 1.5001 1.4912 1.3914 1.0157 1.4128 1.4026 0.9995 1.5395 1.5413 1.1265 1.5362 1.1104 1.106 1.5349 1.1069 1.1095 1.1112 1.1133 1.1126 1.1116 1.5426 1.1106 1.1123 1.4842 1.1101 1.1111 1.4456 1.3869 1.4367 1.4072 1.5032 1.075 1.4107 1.3982 1.4021 1.3842 1.0873 1.383 1.0841 1.4204 1.0876 1.0894 1.3961 1.3979 1.0929 1.3987 1.0899 1.3994 1.0898 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 15 16 16 17 4 4 4 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 3 3 3 8 8 35 3 3 3 12 12 37 11 11 11 13 13 39 12 12 14 13 13 17 2 2 4 5 5 13 5 5 14 15 15 23 14 14 21 17 17 22 19 19 22 20 20 21 1 1 18 18 18 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 11 11 15 41 41 17 43 43 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 16 16 17 19 19 4 18 18 13 42 42 14 20 20 23 24 24 21 44 44 22 45 45 22 46 46 21 47 47 18 25 25 26 48 48 27 49 49 27 50 50 26 51 51 110.8455 111.0358 110.6556 120.9063 116.478 121.1488 108.3849 125.5132 126.1001 109.7459 110.945 107.3351 110.3412 109.5343 108.8768 112.8483 108.0917 110.5826 109.0337 109.8283 106.2116 112.5971 110.2624 108.4578 109.8412 109.2974 106.166 110.0709 112.8938 107.706 110.2699 109.1557 106.5966 109.7324 107.8116 113.0809 109.1306 110.1013 106.8564 108.9841 113.508 109.0075 110.0777 108.7755 106.3677 110.636 110.3667 109.2666 110.1416 111.1908 105.1048 125.8159 126.7335 107.4502 107.0499 133.9382 119.0118 122.0981 122.8366 114.9666 109.4731 121.3855 129.1414 107.6419 130.3745 121.9835 122.4764 118.7502 118.7224 118.846 119.741 121.413 117.1416 120.987 121.8714 121.3695 120.1482 118.4823 121.6474 119.8709 118.4817 119.4707 118.6473 121.8815 120.1172 119.4025 120.4773 118.704 120.5536 120.7419 120.2541 119.7875 119.9568 120.3159 119.6725 120.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 41 41 41 6 6 41 41 17 17 43 43 16 16 43 43 4 4 4 8 8 8 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 37 37 37 38 38 38 11 11 39 39 40 40 12 12 16 16 12 12 14 14 13 13 19 19 13 13 17 17 2 2 4 4 5 5 14 14 15 15 24 24 15 15 23 23 14 14 44 44 17 17 45 45 19 19 46 46 1 1 18 18 18 18 48 48 23 23 49 49 24 24 50 50 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 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 15 15 15 15 16 16 16 16 17 17 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 7 8 28 7 8 28 2 18 2 18 13 42 13 42 14 20 14 20 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 13 39 40 13 39 40 13 39 40 14 16 14 16 14 16 17 19 17 19 5 42 5 42 5 20 5 20 21 44 21 44 23 24 23 24 22 45 22 45 1 25 1 25 26 48 26 48 22 46 22 46 21 47 21 47 20 47 20 47 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51 60.4165 -63.2718 179.3223 -176.1585 60.1532 -57.2527 -61.0023 -179.7491 62.3471 175.3542 56.6075 -61.2963 78.2725 -44.7889 -163.1396 -158.1936 78.745 -39.6057 -145.2003 92.6014 -26.2397 48.4643 -73.734 167.4248 9.3475 -174.1691 175.0427 -8.4738 -0.0161 -179.9259 179.5159 -0.3938 -0.0103 -179.9563 -179.5388 0.5151 -72.5469 166.7925 50.9171 50.0101 -70.6505 173.4741 169.8553 49.1947 -66.6807 71.2111 -51.8502 -167.7056 -50.6399 -173.7012 70.4433 -170.8811 66.0576 -49.7978 -55.17 70.0317 -173.1846 64.9511 -169.8471 -53.0634 -179.0507 -53.849 62.9347 56.3407 174.2704 -68.7431 179.6371 -62.4332 54.5533 -64.2618 53.6679 170.6544 175.7118 -62.1279 52.9731 -59.1988 62.9615 178.0625 56.9786 179.1389 -65.7601 78.6235 -101.1134 -43.6685 136.5946 -159.7649 20.4982 -179.8202 0.3004 -0.0413 -179.9206 179.812 -0.2873 0.0356 179.9363 0.0315 179.9831 179.9322 -0.1163 179.9824 0.0924 0.1143 -179.7756 -122.0818 55.2858 61.4638 -121.1687 179.98 -0.0606 0.0407 -180.0 -1.8846 177.8644 -179.2528 0.4962 -178.299 1.0734 -0.8313 178.5411 -0.0432 -179.9661 179.8448 -0.0781 0.0342 179.9847 -179.9248 0.0258 -0.0339 -179.9851 179.8903 -0.0609 179.8294 0.0971 0.0784 -179.654 0.6017 -179.8533 -178.7639 0.7811 -0.3219 179.9484 179.41 -0.3197 -0.0151 179.7137 -179.5593 0.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 17869 LenP2D= 53818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.03D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00244 0.00288 0.00452 0.00504 0.00564 0.00765 0.00974 0.01066 0.01448 0.01589 0.01598 0.01645 0.01686 0.01732 0.01766 0.01945 0.01974 0.01983 0.02028 0.02075 0.02076 0.02086 0.02095 0.02105 0.02110 0.02120 0.02124 0.02134 0.02153 0.02167 0.02196 0.02265 0.02372 0.03150 0.04050 0.04140 0.04170 0.04333 0.04492 0.04572 0.04768 0.04976 0.05392 0.05466 0.05472 0.05624 0.05784 0.06167 0.07395 0.08051 0.08163 0.08400 0.09003 0.09104 0.09323 0.09403 0.09605 0.12461 0.12838 0.12913 0.13774 0.15043 0.15545 0.15873 0.15942 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16014 0.16018 0.16140 0.18784 0.20167 0.21522 0.21979 0.22009 0.22043 0.22478 0.22551 0.22881 0.23061 0.23970 0.24466 0.24779 0.24989 0.25019 0.25247 0.26610 0.27364 0.27738 0.28076 0.28231 0.28564 0.29026 0.31316 0.31544 0.31861 0.32318 0.32338 0.32385 0.32435 0.32472 0.32493 0.32556 0.32571 0.32631 0.32670 0.32900 0.33023 0.33174 0.33463 0.34316 0.34421 0.34753 0.34818 0.34849 0.34924 0.35099 0.35232 0.35302 0.35378 0.35635 0.36712 0.37132 0.40815 0.41291 0.41497 0.42007 0.42354 0.43258 0.43988 0.44722 0.45148 0.45677 0.45929 0.46607 0.46933 0.47111 0.47260 0.47820 0.52572 0.79035 0.86707 RFO step: Lambda=-1.01665860D-07. 1 2 3 0.00211878 0.00000156 0.00000000 0.00000075 0.00000004 0.00000004 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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0.00007 -0.00007 -0.00001 -0.00001 -0.00007 0.00000 -0.00006 -0.00034 -0.00017 -0.00008 0.00009 -0.00009 -0.00003 0.00001 0.00007 -0.00006 0.00013 -0.00023 -0.00004 0.00014 -0.00005 0.00008 -0.00012 3.49898 2.41201 2.80184 2.81363 2.80536 2.80220 2.59652 1.93243 2.65492 2.64448 1.92211 2.91845 2.93276 2.08848 2.91853 2.08846 2.09178 2.91040 2.08688 2.09120 2.12853 2.08637 2.08891 2.11985 2.93439 2.11662 2.09012 2.85243 2.09389 2.08906 2.75100 2.63596 2.72352 2.68551 2.88277 2.05762 2.66959 2.67956 2.69399 2.66116 2.07151 2.66393 2.07113 2.69701 2.07072 2.07081 2.66404 2.65719 2.06933 2.66643 2.06660 2.67154 2.06861 2.06917 1.93495 1.96896 1.95441 2.11541 2.07197 2.09450 1.90459 2.18862 2.18990 1.91827 1.94704 1.85941 1.91325 1.93023 1.89509 1.95926 1.88482 1.92704 1.88925 1.91963 1.88148 1.94795 1.90862 1.88834 1.93084 1.90187 1.88462 1.94004 1.93477 1.90444 1.92536 1.90046 1.85648 1.93883 1.88851 1.94214 1.91282 1.91002 1.87000 1.97128 1.95035 1.88121 1.91157 1.88440 1.86024 1.96367 1.91529 1.87966 1.90913 1.93097 1.86225 2.21478 2.21156 1.85674 1.87764 2.33244 2.07305 2.11980 2.08505 2.07764 1.91755 2.11214 2.25348 1.86825 2.27754 2.13739 2.26938 1.99016 2.02351 2.07815 2.10416 2.10087 2.04944 2.12448 2.10926 2.11344 2.09103 2.07871 2.11489 2.08471 2.08358 2.14776 1.99097 2.14426 2.13667 2.02157 2.12486 2.08469 2.08995 2.10854 2.09072 2.09233 2.10013 2.08645 2.08662 2.11009 1.02860 -1.11953 3.12474 -3.04670 1.08835 -0.95056 -1.04374 3.13903 1.08906 3.02353 0.92311 -1.12685 1.26881 -0.89591 -2.93422 -2.81693 1.30154 -0.73677 -2.77449 1.38273 -0.68267 0.42220 -1.70376 2.51403 0.02441 3.12583 3.11019 -0.07157 0.00216 -3.13427 3.13046 -0.00597 -0.00196 3.13429 -3.13024 0.00601 -1.25070 2.95119 0.89809 0.89527 -1.18602 3.04407 2.98428 0.90299 -1.15010 1.22451 -0.91768 -2.96633 -0.90435 -3.04654 1.18800 -3.01476 1.12623 -0.92241 -0.96877 1.18475 -3.06727 1.10992 -3.01974 -0.98858 -3.12174 -0.96821 1.06295 0.98861 3.07457 -1.16273 3.11804 -1.07918 0.96670 -1.09576 0.99020 3.03609 3.07299 -1.08032 0.94043 -1.02433 1.10555 3.12630 0.99468 3.12456 -1.13788 1.28067 -1.84326 -0.85270 2.30656 -2.89924 0.26002 -3.12662 0.02628 0.00021 -3.13007 3.12544 -0.02186 -0.00143 3.13446 0.00107 -3.13571 3.13332 -0.00346 3.13045 -0.00767 0.00117 -3.13695 -2.88270 0.23999 0.29825 -2.86224 -3.13324 0.00710 0.00230 -3.14054 0.00900 3.12812 -3.11340 0.00572 -3.13686 -0.00916 -0.01136 3.11634 0.00211 -3.14040 3.14024 -0.00228 0.00108 -3.14157 -3.13928 0.00125 -0.00333 3.13933 3.13918 -0.00135 3.12538 -0.01298 0.00441 -3.13395 0.00681 -3.13762 -3.12008 0.01867 -0.00932 3.13935 3.12900 -0.00551 0.00391 3.13832 -3.13483 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.009260 0.002119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779309e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 23 15 9 10 11 6 15 41 16 17 43 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 13 39 40 14 16 17 19 18 42 20 23 24 21 44 22 45 22 46 47 25 26 48 27 49 27 50 51 1.8516 1.2764 1.4827 1.4889 1.4846 1.4829 1.374 1.0226 1.4049 1.3994 1.0171 1.5444 1.552 1.1052 1.5444 1.1052 1.1069 1.5401 1.1043 1.1066 1.1264 1.1041 1.1054 1.1218 1.5528 1.12 1.1061 1.5094 1.108 1.1055 1.4558 1.3949 1.4412 1.4211 1.5256 1.0888 1.4127 1.4179 1.4256 1.4082 1.0962 1.4097 1.096 1.4272 1.0958 1.0958 1.4098 1.4061 1.095 1.411 1.0936 1.4137 1.0946 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 6 6 15 16 16 17 4 4 4 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 7 7 33 3 3 3 8 8 35 3 3 3 12 12 37 11 11 11 13 13 39 12 12 14 13 13 17 2 2 4 5 5 13 5 5 14 15 15 23 14 14 21 17 17 22 19 19 22 20 20 21 1 1 18 18 18 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 11 11 15 41 41 17 43 43 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 16 16 17 19 19 4 18 18 13 42 42 14 20 20 23 24 24 21 44 44 22 45 45 22 46 46 21 47 47 18 25 25 26 48 48 27 49 49 27 50 50 26 51 51 110.8597 112.8045 111.9802 121.201 118.717 120.0062 109.125 125.3982 125.4722 109.9184 111.5552 106.5192 109.629 110.594 108.5817 112.2673 107.9811 110.417 108.2425 109.9831 107.8026 111.6077 109.3572 108.1971 110.6325 108.9618 107.9823 111.1584 110.8536 109.1145 110.316 108.8906 106.3652 111.0792 108.2049 111.2812 109.5966 109.4399 107.1409 112.939 111.7456 107.7876 109.5294 107.9705 106.583 112.5075 109.7371 107.7002 109.3905 110.6314 106.6978 126.8979 126.7127 106.3834 107.5814 133.639 118.7767 121.4479 119.4585 119.0555 109.8676 121.016 129.1156 107.0425 130.493 122.4638 130.0328 114.0214 115.9378 119.0684 120.56 120.3712 117.4239 121.725 120.8511 121.0923 119.8071 119.1005 121.1745 119.4453 119.3802 123.0669 114.0669 122.8553 122.4239 115.828 121.7433 119.4466 119.7444 120.8088 119.7881 119.8835 120.3282 119.5443 119.5514 120.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 15 41 41 41 6 6 41 41 17 17 43 43 16 16 43 43 4 4 4 8 8 8 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 37 37 37 38 38 38 11 11 39 39 40 40 12 12 16 16 12 12 14 14 13 13 19 19 13 13 17 17 2 2 4 4 5 5 14 14 15 15 24 24 15 15 23 23 14 14 44 44 17 17 45 45 19 19 46 46 1 1 18 18 18 18 48 48 23 23 49 49 24 24 50 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 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 15 15 15 15 16 16 16 16 17 17 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 7 8 28 7 8 28 2 18 2 18 13 42 13 42 14 20 14 20 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 13 39 40 13 39 40 13 39 40 14 16 14 16 14 16 17 19 17 19 5 42 5 42 5 20 5 20 21 44 21 44 23 24 23 24 22 45 22 45 1 25 1 25 26 48 26 48 22 46 22 46 21 47 21 47 20 47 20 47 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 58.9404 -64.1409 179.0434 -174.5669 62.3518 -54.4639 -59.8295 179.8289 62.3737 173.2224 52.8809 -64.5744 72.7571 -51.2722 -168.0586 -161.3509 74.6198 -42.1666 -158.9354 79.2408 -39.0875 24.2304 -97.5934 144.0782 1.3719 179.1137 178.1658 -4.0925 0.0933 -179.5961 179.3475 -0.3419 -0.0893 179.5968 -179.3429 0.3433 -71.7048 169.0514 51.4191 51.2598 -67.9841 174.3836 170.9577 51.7139 -65.9184 70.1912 -52.5514 -169.9343 -51.7997 -174.5423 68.0748 -172.7226 64.5348 -52.8482 -55.4797 67.9097 -175.7154 63.611 -172.9996 -56.6247 -178.8471 -55.4577 60.9172 56.6586 176.1724 -66.6076 178.6693 -61.8169 55.4031 -62.7643 56.7495 173.9695 176.0962 -61.8661 53.9148 -58.6659 63.3718 179.1526 57.0178 179.0555 -65.1636 73.3726 -105.6146 -48.8612 132.1517 -166.1188 14.894 -179.1521 1.493 0.0016 -179.3533 179.0987 -1.2444 -0.057 179.5999 0.0537 -179.6634 179.5211 -0.196 179.3637 -0.4385 0.0652 -179.7369 -165.2579 13.6527 16.9546 -164.1347 -179.5139 0.4103 0.1305 -179.9453 0.4851 179.2138 -178.4085 0.3202 -179.7211 -0.5116 -0.6486 178.5609 0.1214 -179.9308 179.9239 -0.1283 0.0617 -180.0028 -179.8632 0.0723 -0.1902 179.8743 179.8616 -0.0739 179.0908 -0.7339 0.2576 -179.5672 0.3955 -179.771 -178.7678 1.0657 -0.5307 179.8637 179.2921 -0.3134 0.2156 179.8157 -179.6171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 AuxInfo=1/0/N:26,21,27,22,19,24,25,20,12,7,8,11,9,10,16,13,6,14,18,23,17,15,1,5,4,3,2/E:(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:51ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s2s4;s5s13;s5s14;s15;s14;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3273114 0.0662343 0.0601397 -9.99930 -9.97064 -9.93513 -9.93254 -9.92980 -9.92496 -9.92380 -9.92172 -9.92050 -9.92044 -9.91681 -9.91425 -9.91357 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-0.00715 0.00581 -0.01184 -0.00458 -0.00048 -0.00066 0.00001 0.06696 -0.00164 0.00419 -0.00319 0.00065 -0.00085 -0.01678 -0.00660 -0.00015 -0.00104 -0.00330 -0.00614 -0.00295 -0.00025 0.00128 -0.01878 -0.16939 0.00390 -0.01743 0.01372 -0.00785 0.01280 0.04038 0.02314 -0.12459 0.42296 0.83778 -0.07468 0.13068 -0.37461 0.09711 0.02116 0.00442 0.01444 0.14242 0.18390 -0.13184 0.30894 -0.09438 0.00652 -0.05485 0.04446 0.07574 -0.27503 -0.14907 -0.38568 0.14267 0.40340 -0.41273 0.36936 0.14469 -0.11842 0.22402 -0.34962 0.14805 -0.37416 0.31666 0.19886 0.05972 0.04011 0.02391 -0.04802 -0.05898 0.20299 0.45063 0.58931 0.22474 0.08735 -0.12058 0.08960 -0.20764 0.01408 -0.44310 -0.28202 -0.32327 -0.25946 0.37146 -0.01234 -0.18876 -0.63941 -0.03085 -0.42385 0.19601 -0.32957 2.25407 1.40897 0.45030 0.05041 -0.05727 -0.27438 0.44233 0.51177 0.63097 -0.19219 -0.19426 -0.09125 -0.61145 0.14414 0.10132 -0.31506 0.24707 -0.00795 -0.15522 0.22598 -0.06845 -0.06945 0.03527 -0.12944 -0.21102 -0.25333 0.39190 -0.10919 -0.12648 -0.22059 0.13152 -0.06926 -0.08192 -0.04782 0.14363 -1.19542 0.14189 0.00081 0.47433 0.64878 -0.25086 -2.54586 0.18350 1.39079 0.89567 0.71748 -0.29175 -1.07536 -0.39571 1.09058 -0.60369 0.38244 -0.41400 0.23021 0.24449 -0.32946 0.11185 -0.51485 0.43092 0.46674 0.62077 0.09716 -0.02024 0.00229 0.08382 -0.19645 -0.01520 0.19444 0.12105 0.00339 0.33273 -0.49608 0.68551 0.23659 0.21273 -0.19398 -0.23954 0.07195 0.30316 0.12023 -0.25855 0.18333 -0.16783 0.00627 0.74137 0.50568 0.31465 0.08345 0.18652 0.05143 0.08387 -0.50132 0.30063 -0.82355 -2.37296 -0.25102 0.17419 0.58113 0.12728 0.61947 -0.17878 -0.22087 -2.26900 -0.72436 -0.69085 1.22295 1.28882 0.38179 -0.60882 0.28997 0.72398 0.22716 0.12359 -0.23942 -2.13471 -0.67683 1.06660 -0.01079 -0.04183 -0.04940 -0.03841 -0.01706 0.05996 -0.05497 -0.14796 -0.07544 0.00885 0.02050 -0.09973 0.01137 -0.03032 -0.07882 -0.00237 -0.00714 0.00637 0.01008 0.00127 0.00661 0.01019 0.06420 0.01809 0.00620 0.00184 0.00284 -0.00051 -0.02228 -0.00060 0.00688 0.00068 -0.00239 0.00171 -0.03311 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -2.8816 -2.1735 -0.7830 3.6933 -157.8381 -158.7735 -160.3618 -27.1055 16.6238 -4.3260 1.1530 0.2177 -1.3707 -27.1055 16.6238 -4.3260 -246.9148 -32.4850 23.0615 -8.5446 -109.0728 -88.0197 -13.3860 10.3954 -4.9271 18.4155 -17524.2229 -3084.1207 -1225.6160 -810.1520 856.4955 61.3689 -125.4428 -239.8816 -122.7509 -3366.0962 -3181.2145 -717.5498 -210.4599 -139.1510 -3.9728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 AuxInfo=1/0/N:26,21,27,22,19,24,25,20,12,7,8,11,9,10,16,13,6,14,18,23,17,15,1,5,4,3,2/E:(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:51ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s2s4;s5s13;s5s14;s15;s14;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3313307 0.0673319 0.0582420 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= 303 303 304 305 305 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 17777 LenP2D= 53454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1550.23957382472 -1550.14648237585 0.093091448874 -1550.50946934296 -0.362986967109 -1550.43699349591 0.072475847043 -1550.70195765371 -0.264964157801 -1550.73414387129 -0.032186217576 -1550.73806069435 -0.003916823056 -1550.73872023096 -0.000659536616 -1550.73877384798 -0.000053617022 -1550.73878250280 -0.000008654815 -1550.73889332256 -0.000110819762 -1550.73890177484 -0.000008452284 -1550.73889962448 0.000002150363 -1550.73890224150 -0.000002617016 -1550.73890226491 -0.000000023411 -1550.73890226689 -0.000000001981 -1550.73890226702 -0.000000000130 -1550.73890226707 -0.000000000049 -1550.73890226705 0.000000000020 -1550.73890227 19 1.544815441848e+03 -8.500704347963e+03 2.970197165754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13371526e+00 -8.55114072e-01 -3.08040536e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031625219 0.013338075 -0.035258357 0.044597125 0.054453302 0.006096920 0.003930753 -0.016890854 -0.008481907 0.001947792 0.012679454 0.001740822 0.018637008 -0.002845162 0.012364981 0.010508829 0.001292294 0.006792028 -0.001644645 0.006341533 0.007821189 0.003427957 0.007980795 -0.006143817 -0.008500532 0.013525511 0.000600097 -0.005688659 0.010127918 0.002155866 0.004246746 0.014770828 0.003914635 0.002381391 0.006572164 0.003993086 -0.006111634 -0.000167934 0.003250600 -0.007973508 0.007658886 -0.008653748 -0.046945509 -0.044182768 0.000071021 -0.007940972 -0.010820330 -0.000857620 -0.002933503 0.002766271 -0.003393451 -0.002288402 0.005788025 0.004196946 0.009242122 0.009151345 0.002554101 -0.003071626 0.016699765 -0.008206967 -0.004895021 -0.013749258 0.002361228 0.003080881 -0.016228340 0.008089485 0.017479989 -0.012234611 0.016944786 0.005225758 0.002982089 0.006447994 0.000297233 -0.006005714 -0.005111795 0.008118203 -0.002802180 0.008224531 0.004002029 -0.010080584 -0.002500602 -0.006400296 -0.011726526 -0.005102078 -0.000828491 -0.002215000 -0.002585384 0.001816234 -0.001170087 -0.000672235 0.000726479 -0.001411238 0.001495865 -0.001820390 -0.002057908 0.000766661 0.000915634 -0.006725629 -0.003960914 0.004997381 -0.001072062 -0.002695225 0.000874553 -0.002135685 0.003419680 -0.000050773 -0.005100415 0.000660254 0.002381104 -0.003595541 0.001109602 0.001241829 0.000827111 0.004312375 0.000291680 -0.001378224 -0.001881296 0.002313404 -0.003784510 -0.002813680 0.000008952 -0.006151953 -0.000219432 -0.000630869 0.009194514 -0.003301394 -0.012914078 0.002780564 -0.009306189 0.005144338 -0.000923597 0.003723901 -0.007016252 -0.001862610 -0.003832667 0.002089729 -0.004301424 0.002999622 -0.002614075 -0.003757069 -0.000294331 -0.000249892 0.001589498 0.000424521 -0.001197206 -0.000844628 -0.002493784 0.002350679 -0.001455521 0.002199052 0.001065740 -0.002842581 -0.000964976 0.054453302 0.010690948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.75890660431 -1550.75895908556 -0.000052481247 -1550.75895655789 0.000002527663 -1550.75895954043 -0.000002982538 -1550.75895957127 -0.000000030837 -1550.75895959445 -0.000000023185 -1550.75895959600 -0.000000001548 -1550.75895959608 -0.000000000082 -1550.75895959604 0.000000000047 -1550.75895960 9 1.543891641391e+03 -8.459215746489e+03 2.950005525870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.543891641391D+03 PT10635.700S 2017-11-16T18:51:03.000+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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 0.74381 1.22404 0.97447 1.00956 1.08741 0.92442 1.79307 1.80078 1.79520 0.22774 0.22699 0.22761 0.80381 0.90356 0.83092 0.75612 0.89009 0.78229 1.13243 0.85925 0.97042 0.84189 1.22882 1.14151 1.04256 0.36232 0.26933 0.36886 1.15953 0.83071 0.83866 0.79081 0.91111 1.16192 0.89963 0.07705 0.35168 0.04676 1.15921 0.83110 0.82604 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97486 1.00983 1.08708 0.93884 1.78285 1.80224 1.80233 0.22892 0.22730 0.22782 0.66900 0.91652 0.91270 0.59937 0.95503 0.97891 1.13251 0.85920 0.96981 0.86679 1.19851 1.12080 1.05933 0.39131 0.30021 0.39502 1.15942 0.83084 0.83064 0.76737 0.91237 1.18137 0.91180 0.06286 0.35644 0.04885 1.15917 0.83106 0.82405 0.73582 0.99159 0.98552 1.13159 0.14701 0.16135 0.43507 1.15912 0.83117 0.82540 0.72301 1.03215 0.97590 1.11488 0.22660 0.13458 0.38460 1.17437 0.81413 0.73277 0.56887 0.89929 0.79020 0.89488 0.08763 0.05115 0.04371 1.17426 0.81416 0.72092 0.65665 0.86501 0.91832 0.88821 0.06678 0.20716 0.16357 1.17428 0.81416 0.72387 0.63839 0.89546 0.89683 0.87462 0.11249 0.16588 0.12852 1.17433 0.81419 0.72927 0.63602 0.90676 0.88171 0.84253 0.12887 0.16117 0.09570 1.17434 0.81419 0.73060 0.63205 0.83955 0.92451 0.86296 0.07910 0.20138 0.12880 1.17437 0.81413 0.73385 0.63178 0.81050 0.90890 0.89951 0.01577 0.20975 0.14828 1.17424 0.81413 0.71993 0.68412 0.85608 0.92589 0.89962 0.09527 0.22546 0.17714 1.17430 0.81399 0.74364 0.38764 0.88610 0.88367 0.84277 -0.05950 -0.20721 0.12381 1.17431 0.81382 0.74800 0.49259 0.87211 0.91877 0.83414 -0.04162 -0.05209 0.13184 1.17450 0.81403 0.78626 0.23993 0.84597 0.88959 0.76272 0.08374 0.05248 0.16003 1.17435 0.81415 0.75126 0.52996 0.83054 0.92071 0.84485 0.13910 0.21713 0.22755 1.17433 0.81395 0.75954 0.31111 0.90492 0.84496 0.84275 0.02276 -0.05175 0.15272 1.17436 0.81384 0.75085 0.48947 0.91384 0.88862 0.79702 -0.16357 -0.19818 0.21834 1.17437 0.81402 0.74941 0.55667 0.89500 0.90864 0.81135 0.20756 0.06045 0.23285 1.17433 0.81416 0.74569 0.53091 0.89583 0.90287 0.83207 0.18485 0.03957 0.23336 1.17440 0.81416 0.75140 0.52395 0.87253 0.92364 0.81197 0.05962 0.12362 0.20521 1.17441 0.81419 0.75353 0.52633 0.87631 0.92063 0.80452 0.07772 0.09169 0.17901 1.17452 0.81379 0.74267 0.74447 0.72601 0.95304 0.83709 -0.01560 0.02582 0.25696 1.17441 0.81399 0.75771 0.56615 0.90360 0.96642 0.73114 0.06631 0.12733 0.21570 1.17438 0.81408 0.75547 0.51004 0.91837 0.92329 0.77476 0.02551 0.10350 0.22739 1.17440 0.81415 0.75491 0.52773 0.94497 0.90959 0.75682 0.15472 -0.04366 0.24076 1.17444 0.81415 0.75949 0.52307 0.91093 0.93926 0.74783 0.01721 0.09489 0.23585 0.51431 0.21711 0.51113 0.27101 0.51209 0.27674 0.51114 0.25036 0.51177 0.27820 0.51077 0.32424 0.51834 0.26379 0.51690 0.26657 0.51034 0.30199 0.51233 0.29134 0.51593 0.26298 0.51391 0.27554 0.51168 0.26517 0.48815 0.20646 0.51503 0.21531 0.49433 0.20253 0.51643 0.25432 0.51508 0.25934 0.51644 0.26484 0.51625 0.26352 0.50586 0.20466 0.51109 0.23077 0.51450 0.24682 0.51436 0.24594 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.081437 -0.293493 -0.061953 -0.402238 -0.407412 -0.057006 -0.475044 -0.424495 -0.370559 -0.387487 -0.346837 -0.571875 0.410784 0.108142 0.190750 -0.449627 0.224708 0.315424 -0.410322 -0.353635 -0.260498 -0.218346 -0.258754 -0.322754 -0.226783 -0.234396 -0.217134 0.268586 0.217856 0.211168 0.238502 0.210035 0.164983 0.217870 0.216533 0.187673 0.196338 0.221084 0.210542 0.223150 0.305390 0.269660 0.303135 0.229245 0.225582 0.218720 0.220230 0.289482 0.258134 0.238683 0.239699 0.00000 -7.47387978e-01 -5.33094859e-01 -1.75611558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8997 -1.3550 -0.4464 2.3757 -142.3997 -157.0892 -165.3818 -27.3637 13.0488 -2.2118 12.5572 -2.1323 -10.4249 -27.3637 13.0488 -2.2118 -98.7283 9.4526 -37.1073 -2.3239 -53.8439 -139.0770 -19.8030 41.7045 -20.6415 27.3537 -16242.0875 -3483.7372 -817.3035 -711.5909 207.0498 234.9056 -112.6060 -658.9284 -114.7923 -3425.6653 -3356.0251 -778.9286 -85.5327 -197.8478 147.5518 0 -1550.7589596 6.519E-9 2.165E-5 9.3359648,-1.585315,-7.7506498,-20.3442448,9.7014916,-1.6443999 C01 [X(C22H24Cl1N3O1)] -0.747388 -0.5330949 -0.1756116 @ -0.000034688 0.000009418 -0.000009367 0.000019413 0.000036927 0.000017086 0.000002584 -0.000056759 -0.000015316 -0.000076832 -0.000017700 0.000034859 0.000042446 -0.000028168 -0.000007103 0.000050047 -0.000010373 -0.000010152 -0.000002869 0.000027364 -0.000017192 -0.000032309 -0.000005123 0.000035545 -0.000019828 0.000016472 -0.000009613 0.000002221 0.000022138 0.000004373 0.000041236 0.000049797 0.000001990 -0.000005238 -0.000003396 -0.000014259 -0.000016872 -0.000002469 -0.000006439 -0.000000283 0.000006365 -0.000008737 0.000063372 -0.000019054 -0.000081433 -0.000013136 -0.000010969 0.000037582 -0.000010750 0.000028525 0.000011796 -0.000087258 0.000060811 0.000007438 -0.000003051 0.000003437 0.000002595 -0.000003478 0.000002949 0.000008079 0.000014035 -0.000021665 0.000015541 -0.000012670 -0.000010055 0.000001903 0.000022544 -0.000020059 0.000007736 0.000061273 -0.000039775 -0.000005206 -0.000034316 -0.000007837 0.000010221 -0.000003513 0.000007637 -0.000006944 0.000030358 -0.000022285 -0.000000696 -0.000027122 0.000002789 -0.000010670 -0.000008967 0.000002091 0.000009750 0.000017401 0.000003531 0.000003018 0.000007316 -0.000000169 -0.000012319 0.000014136 -0.000007362 -0.000003511 0.000010242 -0.000006572 -0.000007332 0.000016480 0.000005242 -0.000003593 -0.000003528 0.000001416 0.000001826 -0.000001246 -0.000008863 0.000004691 0.000000839 -0.000015096 0.000003159 -0.000001948 0.000002651 0.000013714 -0.000012624 -0.000009000 0.000002839 0.000014757 0.000008254 -0.000003321 -0.000002838 -0.000015400 0.000009343 -0.000002239 0.000017478 0.000004746 -0.000026162 0.000007293 -0.000018408 0.000014245 0.000002202 0.000011444 -0.000014778 0.000002679 -0.000007242 0.000003196 -0.000007205 0.000006123 -0.000002835 -0.000010659 0.000001197 -0.000005337 0.000023240 0.000000008 -0.000001499 -0.000000368 0.000000652 0.000010322 0.000004069 -0.000006675 0.000009752 0.000001605 -0.000003726 357.7078999999997 AuxInfo=1/0/N:26,21,27,22,19,24,25,20,12,7,8,11,9,10,16,13,6,14,18,23,17,15,1,5,4,3,2/E:(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:51ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s2s4;s5s13;s5s14;s15;s14;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000213631 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.7078999999997 0 1 AuxInfo=1/0/N:26,21,27,22,19,24,25,20,12,7,8,11,9,10,16,13,6,14,18,23,17,15,1,5,4,3,2/E:(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:51ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s2s4;s5s13;s5s14;s15;s14;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32518.inp" -scrdir="/scratch/" chk=000213631-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 000213631 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000563 0.000099 0.127639 0.023923 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.652287e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2414.5596642994 326 756 326 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C22H24ClN3O 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 0 357.7078999999997 AuxInfo=1/0/N:26,21,27,22,19,24,25,20,12,7,8,11,9,10,16,13,6,14,18,23,17,15,1,5,4,3,2/E:(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:51ClO1NNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s3s7;s3s8;s3;s11;s12;s13;s2s4;s5s13;s5s14;s15;s14;s17;s19;s20s21;s1s18;s18;s23;s24;s25s26;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s5;s19;s20;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3313307 0.0673319 0.0582420 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= 23005 NPrTT= 116078 LenC2= 17777 LenP2D= 53454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1550.27217260351 -1549.55546725994 0.716705343572 -1550.29518567024 -0.739718410304 -1550.63257058014 -0.337384909899 -1550.68967036214 -0.057099782003 -1550.75253207402 -0.062861711875 -1550.75778907803 -0.005257004008 -1550.75855975866 -0.000770680637 -1550.75871903709 -0.000159278423 -1550.75872424064 -0.000005203552 -1550.75893616419 -0.000211923556 -1550.75894400657 -0.000007842377 -1550.75893902175 0.000004984821 -1550.75894464926 -0.000005627508 -1550.75894490204 -0.000000252780 -1550.75894490686 -0.000000004819 -1550.75894490717 -0.000000000308 -1550.75894490723 -0.000000000060 -1550.75894490726 -0.000000000037 -1550.75894491 19 1.543891723261e+03 -8.459215901910e+03 2.950005569443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 6.28D+02 1.16D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.03D+02 2.51D+00. 153 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 9.35D-01 8.12D-02. 153 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 6.86D-04 1.47D-03. 101 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.18D-07 2.28D-05. 10 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.40D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.51D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 725 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.872 -1.516 301.852 -5.085 13.592 160.973 571.385 7.478 606.470 -17.306 54.500 285.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8362.100S 2017-11-16T19:26:07.000+01:00 -100.72270 -18.72823 -14.03974 -14.02137 -13.98491 -10.00357 -9.98628 -9.94337 -9.93655 -9.93397 -9.93187 -9.92981 -9.92776 -9.92267 -9.92089 -9.91998 -9.91313 -9.91266 -9.90267 -9.89859 -9.89828 -9.89735 -9.89729 -9.89699 -9.89447 -9.89314 -9.88704 -9.20180 -7.02711 -7.01418 -7.01364 -0.94317 -0.89298 -0.84861 -0.83337 -0.82024 -0.77322 -0.75804 -0.72998 -0.71782 -0.70208 -0.68145 -0.68111 -0.66792 -0.66256 -0.64178 -0.60281 -0.57853 -0.56633 -0.56062 -0.55982 -0.54465 -0.53452 -0.53119 -0.50053 -0.49698 -0.48563 -0.48107 -0.45013 -0.44028 -0.43400 -0.43191 -0.42035 -0.41696 -0.40993 -0.40671 -0.39975 -0.39435 -0.39209 -0.38687 -0.38075 -0.37489 -0.37241 -0.36925 -0.36323 -0.35269 -0.34926 -0.34026 -0.33868 -0.33521 -0.33012 -0.32404 -0.32268 -0.31052 -0.30989 -0.30424 -0.30301 -0.29578 -0.29086 -0.28823 -0.28350 -0.27947 -0.27420 -0.24314 -0.23756 -0.23605 -0.21312 -0.20372 -0.19684 -0.17666 -0.16109 -0.08011 -0.05616 -0.04089 -0.04051 -0.00720 0.00527 0.02751 0.05150 0.06944 0.08030 0.08959 0.09229 0.09685 0.10392 0.10721 0.10990 0.11424 0.11563 0.11988 0.12727 0.12809 0.13064 0.13263 0.13308 0.13607 0.14370 0.15215 0.15439 0.15684 0.15711 0.16211 0.16732 0.17001 0.17951 0.18492 0.18772 0.18836 0.19819 0.19922 0.20153 0.20675 0.21136 0.21266 0.21536 0.22568 0.22742 0.23277 0.23537 0.24121 0.24339 0.25515 0.25638 0.25908 0.26156 0.27083 0.27459 0.27818 0.28131 0.28505 0.28911 0.29397 0.29842 0.31690 0.32289 0.32334 0.32678 0.33211 0.34127 0.34156 0.34435 0.35019 0.35191 0.35212 0.35674 0.36161 0.36340 0.36641 0.36898 0.37630 0.37678 0.38183 0.38414 0.38609 0.38691 0.39237 0.40095 0.40300 0.40591 0.41470 0.41718 0.42252 0.42709 0.42851 0.43291 0.43619 0.44440 0.44977 0.45272 0.46161 0.46911 0.47423 0.47680 0.49097 0.49543 0.50705 0.50952 0.51815 0.52261 0.53086 0.54445 0.54538 0.55672 0.57064 0.57938 0.58125 0.58611 0.59474 0.59937 0.60366 0.60577 0.61171 0.62401 0.63488 0.63843 0.66638 0.68047 0.68323 0.69656 0.71241 0.71461 0.71624 0.73286 0.75569 0.76066 0.79313 0.80678 0.81148 0.82307 0.82881 0.83261 0.86190 0.86992 0.87479 0.89129 0.89480 0.90538 0.92121 0.93044 0.94135 0.94687 0.95975 0.96281 0.97245 0.97964 0.98581 0.99368 0.99707 1.01062 1.02025 1.04079 1.05060 1.06154 1.07283 1.08986 1.09487 1.09870 1.11484 1.12766 1.13246 1.13352 1.14313 1.15338 1.17389 1.18297 1.20019 1.21097 1.21803 1.24178 1.24758 1.26634 1.27772 1.28250 1.29769 1.30740 1.31266 1.38852 1.42057 1.45231 1.45707 1.46907 1.48716 1.53874 1.60514 1.72726 5.86504 5.89854 5.94865 8.83820 22.26529 22.32616 22.49003 22.49578 22.51654 22.55194 22.57695 22.57789 22.58332 22.59113 22.59765 22.62779 22.65078 22.65563 22.66229 22.66874 22.68600 22.68734 22.69656 22.75021 22.75923 22.79958 31.49954 31.52801 31.56203 41.57625 217.74503 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.081517 -0.293486 -0.061888 -0.402036 -0.407394 -0.057633 -0.474533 -0.424310 -0.370722 -0.387470 -0.346772 -0.571915 0.410859 0.108071 0.190695 -0.449693 0.224757 0.315245 -0.410393 -0.353651 -0.260474 -0.218324 -0.258553 -0.322801 -0.226749 -0.234414 -0.217125 0.268708 0.217762 0.211135 0.238529 0.209973 0.164997 0.217854 0.216528 0.187630 0.196318 0.221077 0.210543 0.223165 0.305390 0.269686 0.303131 0.229282 0.225586 0.218709 0.220224 0.289492 0.258128 0.238696 0.239684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C -0.081517 -0.293486 -0.061888 -0.096646 -0.104262 0.211074 -0.045636 0.024192 0.012129 0.016689 0.070622 -0.138207 0.410859 0.108071 0.190695 -0.180008 0.224757 0.315245 -0.181112 -0.128065 -0.041765 0.001900 -0.258553 -0.033309 0.031378 0.004282 0.022559 0.00000 7.26961379e-01 5.83849994e-01 -6.58514571e-02 3.45871830e+02 -1.51595479e+00 3.01852469e+02 -5.08477064e+00 1.35915900e+01 1.60973315e+02 -4.1666 -0.0020 -0.0018 0.0008 0.7639 7.7924 11.0716 13.2728 16.0349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0143 13.1470 15.6084 28.5702 41.3772 54.1369 63.5277 90.1818 111.9080 120.0846 129.6601 169.7472 199.6276 218.0037 220.6925 225.7356 241.2105 251.1609 271.7840 308.7796 320.4588 344.0269 386.4493 391.4171 406.1985 421.8082 423.8102 437.9319 456.4329 474.8341 481.1309 499.5021 513.1281 515.3510 539.8695 575.9445 584.1358 588.8649 630.0593 633.2475 664.5296 680.2185 690.9053 723.7857 744.7524 746.7572 747.3823 758.1649 778.2248 779.3256 786.3103 800.8250 807.5615 817.9137 848.2177 867.5016 881.3696 882.1514 909.1603 929.2150 957.3884 968.1880 969.0540 988.0921 1001.5349 1004.2220 1006.5302 1010.5990 1016.7874 1035.9680 1039.9651 1057.6518 1068.9290 1090.2190 1096.0901 1105.4777 1112.9226 1132.2320 1133.2861 1137.2036 1151.8198 1165.5059 1171.2505 1175.9975 1187.0648 1225.0926 1238.1062 1243.5960 1252.4881 1260.9311 1265.1561 1285.0691 1288.8051 1294.1760 1303.8706 1308.9635 1334.9805 1337.5269 1348.1463 1352.6139 1363.2144 1367.0591 1367.8580 1390.4013 1394.2829 1416.2835 1420.6607 1445.6377 1449.2919 1457.3503 1459.1591 1461.5747 1472.0892 1473.1116 1481.6785 1483.8898 1502.1549 1555.6139 1564.2879 1586.7132 1587.1754 1603.6400 1631.5477 2787.1857 2838.6355 2860.4098 2981.2635 2998.3460 3001.1355 3023.3431 3028.8171 3034.3077 3041.2059 3052.8705 3063.2864 3072.7630 3121.1983 3128.6957 3140.3301 3142.8676 3152.9701 3161.0694 3165.1985 3177.2494 3219.3828 3505.9941 3614.4166 8.0372 7.1979 5.1178 5.0104 6.7849 4.7759 3.4874 4.4933 3.5435 5.8100 4.0941 3.5209 3.7574 3.5740 3.1028 4.8279 3.3879 4.5944 3.4986 5.8476 5.0309 2.3683 2.2684 3.4663 3.8674 4.8251 2.8336 3.4520 3.4600 3.6381 4.3523 1.2444 4.6453 3.0199 5.5680 3.1011 3.1277 1.3695 6.3237 3.3070 3.2578 3.2064 6.6232 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