Gaussian 09 GINC-KIMIK2023 CBGUSER 000185159 EM64L-G09RevD.01 11-Oct-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 315.6910999999998 0 1 AuxInfo=1/0/N:23,14,15,16,24,17,22,20,21,9,19,11,12,4,18,10,13,5,7,6,8,1,2,3/E:(2,3)/CRV:1.3,5.1,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.3,23.2/rA:47ClN2NCCCCCCCC3C3C3CCCC3C3C3C3C3C3C3C1HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s4;s1s8s9;s5;s6;s11s12;s6;s6;s8;s8;s3s13;s3s11;s12;s18;s20s21;s17;s2;s4;s5;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s3;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2007.inp" -scrdir="/scratch/" chk=000185159.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 000185159 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 35 14 14 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 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 21 22 23 23 10 7 24 18 19 43 5 6 9 25 7 11 26 12 14 15 8 27 10 16 17 10 28 29 30 13 19 13 20 18 31 32 33 34 35 36 37 38 39 23 40 21 41 22 42 22 44 45 46 47 1.8094 1.4552 1.17 1.4037 1.4212 0.9996 1.5633 1.5751 1.5386 1.1183 1.556 1.4904 1.1275 1.5238 1.5431 1.5369 1.5729 1.1258 1.5471 1.5347 1.5205 1.5238 1.1087 1.1119 1.1162 1.4399 1.3835 1.4083 1.384 1.4232 1.0963 1.0943 1.0964 1.0963 1.0965 1.0953 1.0991 1.094 1.0989 1.331 1.0929 1.4126 1.0737 1.4247 1.0865 1.3849 1.0833 1.0908 1.0816 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 12 12 14 2 2 2 5 5 8 7 7 7 10 10 16 4 4 4 10 10 28 1 1 1 8 8 9 5 5 13 6 6 13 11 11 12 6 6 6 31 31 32 6 6 6 34 34 35 8 8 8 37 37 38 8 8 23 3 3 13 3 3 11 12 12 22 18 18 22 20 20 21 17 17 46 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 19 43 43 6 9 25 9 25 25 7 11 26 11 26 26 12 14 15 14 15 15 5 8 27 8 27 27 10 16 17 16 17 17 10 28 29 28 29 29 8 9 30 9 30 30 13 19 19 13 20 20 12 18 18 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 23 40 40 13 21 21 11 41 41 22 42 42 22 44 44 21 45 45 46 47 47 108.8022 126.1794 125.0182 113.2866 109.7909 107.0273 111.4492 106.6132 108.4182 112.0897 110.7692 106.9919 112.9227 107.1495 106.5097 110.6247 108.9911 109.9802 107.2099 111.2506 108.6991 108.1293 110.0404 107.3572 114.9873 108.3858 107.6762 107.7426 110.0289 110.1042 111.0009 109.9159 108.0544 110.3295 110.7984 109.9496 109.6948 110.6561 105.3092 108.8807 107.5996 105.4405 113.1897 110.4023 110.9714 117.8567 135.2434 106.8689 115.2694 127.751 116.8962 128.8053 108.6613 122.5281 111.091 111.6663 111.6944 107.4434 106.7582 107.9476 111.3219 111.8313 111.6292 107.0049 106.9641 107.8277 111.7457 112.0071 111.1718 107.8367 106.9884 106.8146 124.1853 115.059 120.7405 106.578 133.4346 119.9873 109.0788 120.748 130.1731 120.7001 120.9267 118.3724 116.8077 121.2787 121.9135 123.0624 117.6829 119.2537 122.7562 124.4198 112.824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 7 7 2 2 24 24 14 14 -1 -2 180.2221 estimate D2E/DX2|estimate D2E/DX2 179.7229 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 19 19 43 43 18 18 43 43 6 6 6 9 9 9 25 25 25 5 5 5 9 9 9 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 26 26 26 4 4 7 7 26 26 4 4 14 14 15 15 4 4 4 12 12 12 15 15 15 4 4 4 12 12 12 14 14 14 2 2 2 5 5 5 27 27 27 7 7 7 16 16 16 17 17 17 7 7 7 10 10 10 17 17 17 7 7 10 10 16 16 4 4 4 28 28 28 29 29 29 5 5 19 19 5 5 13 13 6 6 20 20 6 6 13 13 11 11 12 12 8 8 40 40 3 3 13 13 12 12 42 42 18 18 44 44 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 19 19 19 19 13 13 13 13 20 20 20 20 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 13 21 13 21 11 41 11 41 7 11 26 7 11 26 7 11 26 12 14 15 12 14 15 12 14 15 10 28 29 10 28 29 10 28 29 2 8 27 2 8 27 2 8 27 13 19 13 19 13 19 13 20 13 20 13 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 16 17 10 16 17 10 16 17 1 9 30 1 9 30 1 9 30 37 38 39 37 38 39 37 38 39 23 40 23 40 23 40 1 8 30 1 8 30 1 8 30 12 18 12 18 3 41 3 41 11 18 11 18 22 42 22 42 3 21 3 21 46 47 46 47 22 44 22 44 21 45 21 45 20 45 20 45 0.2387 -179.8694 -179.5829 0.309 0.4382 -179.6116 -179.7376 0.2126 -177.6342 -50.515 65.187 -52.3263 74.793 -169.5051 65.1499 -167.7309 -52.0289 54.3651 -63.2714 177.6575 -70.0469 172.3165 53.2454 171.8231 54.1866 -64.8845 58.5499 -179.7701 -63.7727 -175.0949 -53.4149 62.5825 -58.0554 63.6246 179.622 -73.7589 49.6361 170.1611 160.2872 -76.3178 44.2072 43.3254 166.7204 -72.7545 23.1886 -159.1489 149.848 -32.4896 -92.8129 84.8495 -29.9019 153.5518 88.8214 -87.7248 -152.4561 30.9976 -178.9054 -58.9759 62.0145 61.3206 -178.75 -57.7596 -59.0385 60.8909 -178.1187 170.4912 -69.868 51.0384 -66.5838 53.0571 173.9635 51.2415 170.8823 -68.2113 72.9098 -165.9495 -46.9563 -49.4624 71.6783 -169.3285 -170.3762 -49.2355 69.7578 175.4608 55.8469 -69.2356 54.9294 -64.6846 170.233 -64.554 175.832 50.7496 -70.2329 50.8918 170.3069 48.9355 170.0602 -70.5247 169.5266 -69.3487 50.0664 -55.681 125.7281 -174.221 7.188 64.5123 -114.0787 176.8799 -62.7742 62.0005 54.5486 174.8945 -60.3308 -61.214 59.1319 -176.0934 0.1801 179.3548 -178.1003 1.0744 -178.7616 1.2945 -0.9211 179.1349 3.5516 -175.521 -179.51 1.4174 176.1123 -3.5691 -0.3855 179.933 -0.8042 179.2865 178.433 -1.4763 -179.1142 0.9825 -0.5993 179.4974 -179.4475 0.4864 0.4328 -179.6333 -0.6201 179.7499 179.0693 -0.5607 0.5816 -179.7939 -179.3518 0.2727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 17205 LenP2D= 54951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00233 0.00290 0.00359 0.00563 0.00678 0.00766 0.00868 0.01331 0.01480 0.01504 0.01581 0.01642 0.01782 0.01878 0.01904 0.01958 0.02024 0.02051 0.02107 0.02141 0.02249 0.02836 0.03023 0.03175 0.03643 0.03788 0.04117 0.04340 0.04657 0.04733 0.04747 0.04829 0.04957 0.05023 0.05235 0.05279 0.05333 0.05364 0.05388 0.05494 0.05545 0.05558 0.05582 0.05895 0.06031 0.06520 0.07268 0.07762 0.07929 0.08033 0.09124 0.09938 0.10948 0.11432 0.11910 0.13788 0.14106 0.15321 0.15648 0.15953 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16026 0.16075 0.16096 0.16165 0.16317 0.17175 0.18087 0.19258 0.19677 0.21159 0.22141 0.22833 0.23497 0.23777 0.24268 0.24657 0.24912 0.25317 0.25940 0.26798 0.28278 0.28340 0.28582 0.29149 0.29318 0.29695 0.29977 0.30855 0.30991 0.31613 0.31786 0.32010 0.32472 0.32911 0.33170 0.33241 0.33837 0.34072 0.34089 0.34096 0.34153 0.34181 0.34258 0.34409 0.34524 0.34558 0.34784 0.35235 0.35632 0.35996 0.36142 0.36861 0.37093 0.37960 0.40155 0.40762 0.41589 0.43110 0.43204 0.46789 0.47044 0.47670 0.48033 0.60184 1.09769 RFO step: Lambda=-1.76547984D-07. 1 2 3 0.00104138 0.00000142 0.00000000 0.00000101 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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1.92899 1.95466 1.88987 1.87344 1.89306 1.92784 1.96148 1.93045 1.87619 1.87284 1.89195 1.96253 1.93270 1.90678 1.87491 1.89358 1.89159 2.21487 2.00167 2.06660 1.85043 2.32735 2.10538 1.90282 2.09630 2.28389 2.10883 2.10407 2.07026 2.03499 2.13912 2.10907 2.13922 2.07117 2.07273 2.10507 2.14613 2.03178 3.11059 3.14576 0.00631 3.14017 3.12786 -0.02147 0.00760 3.13105 -3.11415 0.00929 -3.11104 -0.85993 1.18873 -0.88915 1.36196 -2.87257 1.14681 -2.88526 -0.83660 0.96294 -1.09161 3.13087 -1.24260 2.98604 0.92533 2.99835 0.94380 -1.11691 0.98641 3.06231 -1.16324 -3.06354 -0.98764 1.07000 -1.04042 1.03548 3.09312 -1.29178 0.87613 2.97913 2.78419 -1.33108 0.77192 0.72066 2.88857 -1.29162 0.37280 -2.82042 2.58882 -0.60440 -1.66616 1.42381 -0.56004 2.67319 1.50281 -1.54715 -2.71080 0.52242 -3.09517 -1.00797 1.10491 1.11032 -3.08567 -0.97279 -1.00621 1.08098 -3.08932 2.94754 -1.24045 0.87670 -1.18999 0.90521 3.02236 0.87912 2.97431 -1.19172 1.26783 -2.89771 -0.77430 -0.87234 1.24531 -2.91447 -2.99931 -0.88166 1.24175 3.10990 0.96867 -1.22013 1.01904 -1.12220 2.97219 -1.14760 2.99435 0.80556 -1.12483 0.97282 3.05495 0.92334 3.02099 -1.18007 3.07056 -1.11498 0.96715 -1.92600 1.20491 2.35671 -0.79556 0.18125 -2.97102 3.04525 -1.08109 1.10036 0.95197 3.10882 -0.99291 -1.08691 1.06993 -3.03180 0.00829 3.12567 -3.09517 0.02221 -3.11256 0.04979 -0.01810 -3.13894 0.09552 -3.01886 -3.12739 0.04142 3.03059 -0.10228 -0.01880 3.13152 -0.01758 3.13055 3.10135 -0.03371 3.13466 -0.02928 0.00410 3.12335 -3.13132 0.00995 0.00164 -3.14028 -0.01193 -3.14083 3.12110 -0.00780 0.02045 -3.13385 -3.12083 0.00806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000015 0.009701 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.648111e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 21 22 23 23 10 7 24 18 19 43 5 6 9 25 7 11 26 12 14 15 8 27 10 16 17 10 28 29 30 13 19 13 20 18 31 32 33 34 35 36 37 38 39 23 40 21 41 22 42 22 44 45 46 47 1.9138 1.4526 1.2038 1.4023 1.4117 1.0175 1.5742 1.5868 1.5536 1.111 1.5697 1.5133 1.1097 1.5379 1.5631 1.5508 1.5987 1.1074 1.5549 1.5454 1.5317 1.5309 1.1024 1.1044 1.1046 1.4395 1.3945 1.4142 1.408 1.4263 1.1048 1.1069 1.1038 1.1051 1.1036 1.1062 1.099 1.105 1.1026 1.354 1.0998 1.4146 1.0886 1.4313 1.0953 1.4125 1.0953 1.0961 1.0956 1.0954 -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 = -0.0001|-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 = -0.0001 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 18 18 19 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 12 12 14 2 2 2 5 5 8 7 7 7 10 10 16 4 4 4 10 10 28 1 1 1 8 8 9 5 5 13 6 6 13 11 11 12 6 6 6 31 31 32 6 6 6 34 34 35 8 8 8 37 37 38 8 8 23 3 3 13 3 3 11 12 12 22 18 18 22 20 20 21 17 17 46 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 19 43 43 6 9 25 9 25 25 7 11 26 11 26 26 12 14 15 14 15 15 5 8 27 8 27 27 10 16 17 16 17 17 10 28 29 28 29 29 8 9 30 9 30 30 13 19 19 13 20 20 12 18 18 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 23 40 40 13 21 21 11 41 41 22 42 42 22 44 44 21 45 45 46 47 47 109.52 125.6745 124.7935 113.5217 110.5622 106.6938 112.3439 105.7141 107.5461 111.3429 110.3533 107.13 115.0036 104.4615 108.0398 109.9075 108.578 110.4388 107.8143 112.1192 107.8634 107.3262 110.3807 106.7499 116.4049 109.0948 106.4937 105.7398 109.8991 107.9907 112.2366 109.3966 111.3447 110.6802 109.5938 110.8044 107.937 110.6793 107.0297 110.0518 108.3801 102.3438 114.9577 109.7715 110.5835 118.7966 134.8477 106.308 115.8208 127.4356 116.5502 128.0862 109.1126 122.7861 110.109 110.5235 111.9973 108.2815 107.3389 108.4627 110.4548 112.3872 110.6067 107.4967 107.3055 108.4016 112.4499 110.7387 109.2402 107.4256 108.4937 108.3812 126.8721 114.7086 118.4168 106.0221 133.346 120.6303 109.0229 120.1078 130.8605 120.8266 120.5587 118.6129 116.5959 122.558 120.846 122.5674 118.6651 118.7635 120.6236 122.9519 116.4126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 7 2 24 14 -1 178.2184 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 19 19 43 43 18 18 43 43 6 6 6 9 9 9 25 25 25 5 5 5 9 9 9 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 26 26 26 4 4 7 7 26 26 4 4 14 14 15 15 4 4 4 12 12 12 15 15 15 4 4 4 12 12 12 14 14 14 2 2 2 5 5 5 27 27 27 7 7 7 16 16 16 17 17 17 7 7 7 10 10 10 17 17 17 7 7 10 10 16 16 4 4 4 28 28 28 29 29 29 5 5 19 19 5 5 13 13 6 6 20 20 6 6 13 13 11 11 12 12 8 8 40 40 3 3 13 13 12 12 42 42 18 18 44 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 19 19 19 19 13 13 13 13 20 20 20 20 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 13 21 13 21 11 41 11 41 7 11 26 7 11 26 7 11 26 12 14 15 12 14 15 12 14 15 10 28 29 10 28 29 10 28 29 2 8 27 2 8 27 2 8 27 13 19 13 19 13 19 13 20 13 20 13 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 16 17 10 16 17 10 16 17 1 9 30 1 9 30 1 9 30 37 38 39 37 38 39 37 38 39 23 40 23 40 23 40 1 8 30 1 8 30 1 8 30 12 18 12 18 3 41 3 41 11 18 11 18 22 42 22 42 3 21 3 21 46 47 46 47 22 44 22 44 21 45 21 45 20 45 20 0.4277 179.9585 179.2157 -1.2535 0.3476 179.378 -178.4535 0.5769 -178.2489 -49.2746 68.1106 -50.9405 78.0338 -164.581 65.7166 -165.3091 -47.9239 55.1923 -62.5168 179.4092 -71.1815 171.1093 53.0354 171.8022 54.0931 -63.9808 56.5066 175.4393 -66.6691 -175.5387 -56.606 61.2856 -59.6215 59.3112 177.2028 -74.0089 50.1989 170.6841 159.5304 -76.2618 44.2234 41.2905 165.4983 -74.0165 21.3487 -161.5591 148.3147 -34.5931 -95.4731 81.6191 -32.1078 153.1577 86.0746 -88.66 -155.3444 29.9211 -177.3658 -57.7785 63.281 63.6009 -176.8118 -55.7523 -57.6706 61.9168 -177.0238 168.8738 -71.0815 50.2255 -68.1891 51.8555 173.1625 50.3629 170.4075 -68.2854 72.6422 -166.0149 -44.3779 -49.9845 71.3583 -167.0046 -171.8498 -50.507 71.1301 178.1888 55.4976 -69.9087 58.3698 -64.3214 170.2723 -65.7434 171.5654 46.1591 -64.4898 55.7039 174.9977 52.8755 173.0692 -67.637 175.8986 -63.9077 55.3861 -110.1823 69.2292 135.1905 -45.398 10.556 -170.0324 174.4861 -61.9301 63.0532 54.5557 178.1395 -56.8773 -62.2659 61.3179 -173.6988 0.4878 179.0937 -177.3646 1.2413 -178.3107 2.7984 -0.9655 -179.8564 5.4772 -172.956 -179.1953 2.3716 173.6313 -5.8636 -1.0701 179.435 -1.0285 179.368 177.6663 -1.9371 179.6221 -1.6795 0.2299 178.9283 -179.3748 0.5928 0.1011 -179.9313 -0.6885 -179.9499 178.8161 -0.4453 1.1695 -179.5698 -178.7986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.6910999999998 AuxInfo=1/0/N:23,14,15,16,24,17,22,20,21,9,19,11,12,4,18,10,13,5,7,6,8,1,2,3/E:(2,3)/CRV:1.3,5.1,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.3,23.2/rA:47ClN2NCCCCCCCC3C3C3CCCC3C3C3C3C3C3C3C1HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s4;s1s8s9;s5;s6;s11s12;s6;s6;s8;s8;s3s13;s3s11;s12;s18;s20s21;s17;s2;s4;s5;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s3;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712454 0.000000 6.588668 5.833495 0.000000 4.100457 3.103712 4.663767 0.000000 4.640142 2.438789 3.764431 1.563316 0.000000 5.259030 4.529397 4.712777 1.575062 2.621382 0.000000 4.136636 1.455164 4.509914 2.587390 1.555991 4.002401 0.000000 2.734861 2.481999 4.966406 3.056565 2.638733 4.535076 1.572928 0.000000 2.695086 3.678895 4.961515 1.538550 2.537689 2.572986 2.957849 2.563681 0.000000 1.809425 3.053425 5.625803 2.513614 2.959405 3.918595 2.520111 1.547144 1.523836 0.000000 5.154595 3.751721 2.284618 2.513508 1.490408 2.973139 2.539473 3.291852 3.131437 3.781782 0.000000 5.660744 5.351236 3.615953 2.548279 3.026832 1.523825 4.460194 4.899723 3.137403 4.534695 2.568643 0.000000 5.574024 4.936964 2.266285 2.778737 2.509969 2.477393 3.807630 4.322105 3.305417 4.405353 1.439851 1.408293 0.000000 6.574417 4.756126 5.249418 2.538475 3.093646 1.543105 4.525107 5.456067 3.910203 5.042003 3.554892 2.468737 3.222081 0.000000 5.346934 5.506994 6.009030 2.548978 3.960058 1.536928 5.134485 5.362709 2.958417 4.341409 4.393165 2.526244 3.755270 2.502800 0.000000 3.059713 3.810206 4.144154 3.782888 3.222451 4.981411 2.546159 1.534695 3.094091 2.539847 3.154900 4.874198 4.041277 6.044920 5.868697 0.000000 3.146028 2.823661 6.234457 4.397546 3.945138 5.939970 2.535800 1.520528 3.886268 2.511644 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5.710780 4.677358 5.690365 5.305115 5.601776 5.349235 3.532133 2.608296 6.092201 4.669802 5.850238 6.360589 6.235410 4.872597 7.350846 6.873355 7.212849 3.177143 2.846118 4.414558 5.780558 0.000000 7.092550 7.345258 5.279306 4.325066 5.164324 2.915126 6.583669 6.891543 4.675443 6.199067 4.721233 2.179592 3.408936 3.602816 2.789231 6.837308 8.382444 3.911402 5.665762 1.095348 3.465288 2.179415 9.433571 8.094925 5.028953 5.512344 7.218401 4.582350 4.332990 6.724290 3.191971 4.478635 4.180317 2.360728 2.794056 3.862758 5.880133 7.491514 7.408219 8.702389 6.747131 0.000000 7.617693 6.701142 1.017500 5.697558 4.735060 5.730719 5.390395 5.839376 6.003370 6.585649 3.259668 4.560587 3.246219 6.197450 7.042274 4.891043 7.052547 2.160120 2.160421 4.968080 2.973650 4.324214 7.368578 7.817253 6.689971 5.150752 4.985700 6.916190 5.287753 7.483508 6.588624 7.125013 5.560159 7.441811 7.080368 7.865786 4.148268 4.545917 5.641759 7.911112 2.540602 6.058789 0.000000 8.373565 8.317554 2.968163 6.213306 5.942988 5.534765 7.070937 7.385924 6.446500 7.544099 4.540998 4.008215 3.475799 6.094508 6.406397 6.545664 8.835207 2.206398 4.284209 3.484199 1.095252 2.186621 9.400452 9.379504 7.262283 6.383145 7.076493 6.995777 5.600793 8.445257 6.028385 7.186781 5.819437 6.432758 6.310414 7.455519 5.505546 6.648435 7.138749 9.583476 5.140617 4.360282 2.981484 0.000000 8.338319 8.711092 4.717213 5.967981 6.308202 4.815264 7.661533 7.924963 6.189394 7.587732 5.292020 3.447805 3.869721 5.418073 5.133851 7.405007 9.453842 3.402284 5.674120 2.180584 2.164866 1.096074 10.272153 9.638498 6.893012 6.718969 8.008030 6.360557 5.482815 8.347819 5.028001 6.465250 5.571900 4.832763 4.983406 6.236223 6.321198 7.837222 7.936956 10.010841 6.717567 2.481603 5.132323 2.501627 0.000000 4.700097 4.509808 7.921945 6.543051 5.958948 8.102543 4.433489 3.565917 5.991763 4.549469 6.635089 8.516766 7.830879 8.854041 8.855544 4.030116 2.131821 8.541069 6.733016 9.765405 9.810628 10.333018 1.095565 4.942430 6.562708 6.523780 4.330568 6.680410 6.281846 4.592915 9.928968 8.786597 8.654522 9.934801 8.752048 8.702386 5.124416 3.924451 3.869348 2.435548 6.261087 10.448756 8.397439 10.489387 11.353585 0.000000 4.306685 4.555319 6.429721 5.961587 5.233898 7.399027 3.887827 2.885330 5.335572 4.136573 5.517024 7.495779 6.641957 8.277593 8.278665 2.633818 2.155617 7.132203 5.390261 8.647332 8.361047 9.016081 1.095445 5.375194 6.293750 5.968579 3.618216 6.171978 5.315650 4.617288 9.292300 8.442451 8.011538 9.318533 8.091753 8.358679 3.703319 2.321467 2.437898 3.110532 4.916324 9.432608 6.806825 8.938163 10.010783 1.862250 0.000000 0.3553128 0.1733128 0.1630177 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= 281 282 283 283 284 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 17117 LenP2D= 54505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 283 284 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1381.77085207208 -1381.87201712610 -0.101165054018 -1382.09000566980 -0.217988543699 -1381.43777287706 0.652232792742 -1382.10019590931 -0.662423032251 -1382.17829880243 -0.078102893118 -1382.17891002776 -0.000611225327 -1382.17902117666 -0.000111148909 -1382.17903343810 -0.000012261436 -1382.17944939241 -0.000415954305 -1382.17946116937 -0.000011776965 -1382.17945463506 0.000006534307 -1382.17946244166 -0.000007806601 -1382.17946270628 -0.000000264612 -1382.17946271089 -0.000000004609 -1382.17946271131 -0.000000000425 -1382.17946271134 -0.000000000026 -1382.17946271136 -0.000000000025 -1382.17946271 18 1.377065534446e+03 -7.850618234456e+03 2.783194660493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 1.46975420e+00 1.49507015e+00 9.15196772e-02 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 17 7 7 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 -0.012532795 -0.002197660 0.035750670 0.039718610 0.044523712 0.036221321 -0.009167675 -0.020636932 -0.002362829 -0.000686354 -0.003525739 -0.001962838 -0.002822893 -0.004318408 -0.016349668 -0.000248892 -0.004295063 -0.000504886 -0.002555714 0.002637339 -0.010788583 -0.001444678 -0.000877116 -0.003063159 0.005775409 -0.002675789 0.003562887 0.005519427 -0.005770765 -0.021998507 0.011762477 -0.002396200 0.005044999 -0.016063621 0.003572884 -0.003482388 -0.000282582 0.010719475 -0.001258098 0.002053723 0.000320276 -0.005192050 0.001271127 -0.001846069 0.003033093 0.008812057 0.004496271 0.010019626 0.007163808 -0.013696890 0.006739039 -0.001943985 0.001420733 -0.001029137 0.012736894 0.001692094 0.002416434 0.011356898 -0.001505562 0.004807794 -0.009545184 0.016677548 -0.005605528 0.010410986 -0.015571699 0.005366178 -0.015526009 0.012670332 -0.006001038 -0.038532592 -0.042378191 -0.035443165 0.003100081 0.002803705 0.001850325 -0.006349779 0.001363084 0.008751581 -0.000650123 -0.010710807 0.003408077 -0.004316791 0.002204901 -0.003364560 -0.003155093 -0.002801619 -0.001550091 0.004189706 0.005592858 0.001389614 0.005642216 -0.001514998 0.000923429 -0.006008301 -0.005800941 -0.001664781 -0.000273125 0.003862406 -0.003316558 0.005255420 -0.001674900 -0.001895211 0.000639361 0.000527457 0.004602412 -0.005293335 -0.004301293 -0.002462091 0.001105862 0.002404848 -0.000409042 -0.001304091 0.003736054 -0.005140896 -0.003367759 -0.001538885 0.001166099 -0.004149619 -0.001117156 0.001047893 -0.006260693 0.008089116 -0.002976895 0.002122764 -0.005194542 0.001602422 0.004513054 0.015710841 0.000634114 0.006127731 0.005687014 0.002086730 0.003670057 0.000490084 0.001426460 -0.010327257 -0.002105463 0.002443575 0.009861274 0.007249656 -0.006472774 0.044523712 0.010849066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.19610359478 -1382.19611877020 -0.000015175417 -1382.19611864826 0.000000121941 -1382.19611889834 -0.000000250080 -1382.19611893730 -0.000000038961 -1382.19611894009 -0.000000002791 -1382.19611894022 -0.000000000133 -1382.19611894036 -0.000000000138 -1382.19611894030 0.000000000055 -1382.19611894 9 1.376111041360e+03 -7.784121488628e+03 2.750557778147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.676448 -14.053023 -14.033780 -9.982081 -9.963678 -9.946560 -9.944929 -9.943949 -9.942546 -9.932339 -9.928745 -9.919600 -9.911351 -9.910927 -9.909418 -9.909058 -9.906624 -9.903287 -9.900606 -9.899340 -9.897113 -9.889637 -9.888561 -9.888248 -9.155257 -6.980592 -6.967614 -6.967470 -0.905017 -0.883139 -0.804175 -0.783677 -0.756044 -0.744076 -0.724563 -0.710567 -0.687762 -0.670401 -0.664994 -0.654191 -0.639378 -0.620991 -0.596155 -0.581003 -0.572570 -0.545913 -0.532657 -0.525923 -0.508241 -0.491222 -0.479164 -0.461767 -0.452595 -0.437195 -0.433176 -0.424452 -0.423747 -0.409383 -0.405725 -0.397507 -0.393286 -0.385361 -0.375680 -0.369861 -0.360418 -0.356297 -0.354831 -0.350127 -0.345775 -0.343499 -0.338435 -0.331818 -0.326987 -0.320515 -0.316701 -0.308865 -0.304510 -0.300565 -0.297335 -0.289528 -0.282381 -0.276547 -0.269853 -0.253025 -0.246401 -0.245384 -0.241014 -0.230800 -0.207968 -0.184834 -0.052034 -0.034170 -0.029412 -0.020532 -0.017556 -0.016240 0.012498 0.040769 0.064579 0.069553 0.077007 0.088755 0.094077 0.098458 0.099428 0.109153 0.112591 0.114195 0.118832 0.122361 0.124208 0.129729 0.134314 0.137727 0.139083 0.145573 0.148825 0.153056 0.159854 0.162707 0.165263 0.167309 0.173534 0.177984 0.179791 0.186235 0.188712 0.191261 0.194528 0.204459 0.209145 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22404 0.97429 1.01137 1.08162 0.92727 1.80074 1.80250 1.78423 0.22792 0.22775 0.22940 0.89278 0.91529 0.68070 0.94607 0.97826 0.61557 1.15941 0.83068 0.86627 0.55825 1.02061 1.02268 1.01738 0.21070 0.11903 0.22430 1.15913 0.83115 0.82576 0.72951 1.00074 0.99538 1.12047 0.17764 0.16210 0.40370 1.17436 0.81396 0.71480 0.66411 0.86808 0.87676 0.85257 0.07662 0.10550 -0.00626 1.17429 0.81391 0.71436 0.68103 0.83490 0.87037 0.92554 0.02904 0.04688 0.15594 1.17437 0.81383 0.71803 0.57318 0.84345 0.86150 0.86098 0.07186 -0.02901 -0.05004 1.17442 0.81388 0.72758 0.66692 0.84622 0.87093 0.85387 0.04443 0.11303 0.09151 1.17438 0.81389 0.72753 0.53011 0.87944 0.87017 0.82219 -0.04554 -0.09629 -0.00261 1.17424 0.81407 0.71764 0.65617 0.85411 0.93995 0.88675 0.04179 0.23786 0.13353 1.17456 0.81380 0.71962 0.83116 0.90500 0.92104 0.69232 0.15528 0.18914 0.13498 1.17424 0.81379 0.74096 0.39888 0.89215 0.89873 0.84416 -0.08901 -0.18080 0.15192 1.17436 0.81369 0.75339 0.40934 0.89576 0.90376 0.79463 -0.09448 -0.23599 0.13196 1.17423 0.81363 0.74224 0.51109 0.89365 0.92843 0.83447 0.07859 0.03063 0.22877 1.17427 0.81419 0.72375 0.72184 0.92093 0.91838 0.86029 0.23227 0.23737 0.14831 1.17424 0.81424 0.72193 0.73063 0.92068 0.88123 0.90888 0.23756 0.18682 0.21204 1.17420 0.81423 0.71946 0.74956 0.93556 0.86944 0.91911 0.24968 0.16022 0.20619 1.17447 0.81400 0.75943 0.44633 0.88283 0.93188 0.76222 0.01949 0.03953 0.21370 1.17430 0.81390 0.75824 0.31024 0.92075 0.84182 0.83950 -0.05894 0.02637 0.14167 1.17431 0.81412 0.74415 0.56255 0.82215 0.93380 0.84937 0.15005 0.16029 0.25458 1.17433 0.81402 0.74515 0.57828 0.89300 0.92473 0.81016 0.09245 0.19059 0.24807 1.17433 0.81415 0.74415 0.55296 0.88710 0.92809 0.81572 0.10435 0.12959 0.22598 1.17441 0.81414 0.75270 0.53070 0.90539 0.90023 0.79424 0.14938 -0.04413 0.23280 1.17443 0.81421 0.75144 0.62605 0.93695 0.91924 0.75885 0.19438 0.15155 0.27189 1.17603 0.81274 0.87511 0.97601 0.65807 0.72536 0.65629 0.11726 0.13741 0.11877 0.51548 0.25547 0.51254 0.23288 0.51291 0.21840 0.51445 0.24010 0.51185 0.22657 0.51284 0.19692 0.51058 0.26695 0.51084 0.26997 0.51354 0.25160 0.51181 0.27342 0.51254 0.25218 0.51062 0.26903 0.51348 0.22305 0.51206 0.28734 0.50715 0.23644 0.51444 0.25402 0.51599 0.21428 0.51715 0.24867 0.49396 0.20003 0.51458 0.25516 0.51611 0.26605 0.51229 0.27392 0.51463 0.26237 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 Cl N N 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 -0.063624 -0.029302 -0.405590 -0.140508 -0.246253 0.161855 -0.202804 0.326732 -0.456114 -0.536907 0.354991 0.453578 -0.235718 -0.751581 -0.788252 -0.797660 -0.043877 0.232150 -0.465369 -0.470794 -0.376421 -0.209856 -0.598992 -0.253057 0.229053 0.254588 0.268688 0.245441 0.261585 0.290243 0.222468 0.219193 0.234859 0.214764 0.235283 0.220347 0.263469 0.200607 0.256415 0.231544 0.269733 0.234178 0.306016 0.230262 0.217843 0.213799 0.222997 0.00000 1.53856703e+00 1.52622872e+00 -1.62832040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9106 3.8793 -0.4139 5.5239 -157.5483 -131.6987 -167.2537 -5.2607 -1.2141 -6.1395 -5.3814 20.4682 -15.0868 -5.2607 -1.2141 -6.1395 127.7523 95.8918 -65.9034 65.9073 61.7271 17.4443 70.1339 31.8512 -19.3153 12.8296 -6152.1130 -2118.5690 -1942.4398 -62.7472 188.8561 110.6774 -55.5719 141.7967 -29.2226 -1349.7564 -1578.0565 -738.9286 -55.5742 5.9502 -85.1971 0 -1382.1961189 5.658E-9 2.503E-5 -4.0009473,15.2176258,-11.2166785,-3.9111761,-0.9026669,-4.564586 C01 [X(C21H23Cl1N2)] 1.538567 1.5262287 -0.162832 @ 0.000005479 0.000004677 -0.000020278 -0.000038237 -0.000069829 -0.000062759 -0.000053231 0.000037233 0.000061458 0.000005321 0.000000418 0.000004459 0.000039800 0.000005614 0.000019987 0.000012305 0.000024942 0.000013853 -0.000040443 0.000025762 0.000081333 -0.000025036 -0.000057152 -0.000036454 0.000025407 -0.000005144 -0.000009137 -0.000030826 0.000028350 -0.000011407 -0.000050421 -0.000003597 0.000048943 -0.000013052 -0.000005003 -0.000015756 0.000010987 -0.000027355 -0.000006440 0.000009339 -0.000013532 -0.000024313 0.000002819 -0.000001378 -0.000006601 0.000051199 0.000009906 0.000041822 -0.000009324 0.000044715 0.000058192 0.000046570 -0.000010519 -0.000016025 0.000051430 -0.000001495 -0.000093380 0.000028325 0.000030827 0.000007979 -0.000020584 0.000019544 -0.000017172 -0.000016375 -0.000035831 -0.000005709 -0.000003987 0.000003469 0.000020084 0.000037025 0.000049567 0.000038310 -0.000004804 -0.000010886 -0.000000051 0.000003846 0.000012551 -0.000014025 -0.000000070 0.000013847 -0.000016103 0.000002589 -0.000001744 0.000004719 -0.000011153 0.000006200 -0.000004453 -0.000001110 -0.000007554 -0.000002088 -0.000006971 0.000003427 0.000002004 0.000007511 0.000012055 0.000005609 0.000001661 -0.000006992 0.000013787 -0.000007002 0.000004829 -0.000000872 0.000000854 0.000001748 -0.000009354 0.000007482 0.000009424 -0.000001349 -0.000007695 -0.000002143 -0.000001660 0.000007465 0.000000483 0.000000587 0.000016033 -0.000001931 -0.000021211 0.000010747 -0.000007643 -0.000023877 -0.000000111 -0.000009131 0.000019564 -0.000010450 0.000005301 -0.000003523 -0.000003271 -0.000018901 -0.000000005 -0.000002004 -0.000014362 0.000003947 -0.000004604 0.000013032 0.000000185 0.000010855 -0.000015287 -0.000007254 -0.000034294 -0.000040514 -0.000015565 315.6910999999998 AuxInfo=1/0/N:23,14,15,16,24,17,22,20,21,9,19,11,12,4,18,10,13,5,7,6,8,1,2,3/E:(2,3)/CRV:1.3,5.1,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.3,23.2/rA:47ClN2NCCCCCCCC3C3C3CCCC3C3C3C3C3C3C3C1HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s4;s1s8s9;s5;s6;s11s12;s6;s6;s8;s8;s3s13;s3s11;s12;s18;s20s21;s17;s2;s4;s5;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s3;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185159 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6910999999998 0 1 AuxInfo=1/0/N:23,14,15,16,24,17,22,20,21,9,19,11,12,4,18,10,13,5,7,6,8,1,2,3/E:(2,3)/CRV:1.3,5.1,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.3,23.2/rA:47ClN2NCCCCCCCC3C3C3CCCC3C3C3C3C3C3C3C1HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s4;s1s8s9;s5;s6;s11s12;s6;s6;s8;s8;s3s13;s3s11;s12;s18;s20s21;s17;s2;s4;s5;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s3;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8221.inp" -scrdir="/scratch/" chk=000185159-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 000185159 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 35 14 14 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 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000524 0.000094 0.022074 0.008249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.102589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2275.2565461931 294 680 294 90 90 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6910999999998 AuxInfo=1/0/N:23,14,15,16,24,17,22,20,21,9,19,11,12,4,18,10,13,5,7,6,8,1,2,3/E:(2,3)/CRV:1.3,5.1,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.3,23.2/rA:47ClN2NCCCCCCCC3C3C3CCCC3C3C3C3C3C3C3C1HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s4;s1s8s9;s5;s6;s11s12;s6;s6;s8;s8;s3s13;s3s11;s12;s18;s20s21;s17;s2;s4;s5;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s3;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798287 0.000000 6.872760 5.877876 0.000000 4.226687 3.095802 4.692486 0.000000 4.794153 2.435524 3.785745 1.574210 0.000000 5.398404 4.529384 4.726831 1.586811 2.643854 0.000000 4.257326 1.452554 4.580561 2.596264 1.569662 4.028442 0.000000 2.849719 2.506661 5.093366 3.107284 2.692914 4.603036 1.598737 0.000000 2.802535 3.668790 5.066831 1.553560 2.570917 2.608809 2.969077 2.601945 0.000000 1.913828 3.043095 5.729587 2.537153 2.983474 3.958950 2.514395 1.554858 1.530928 0.000000 5.375754 3.787690 2.284890 2.534826 1.513299 2.984988 2.600371 3.395088 3.205530 3.852585 0.000000 5.818198 5.360626 3.617250 2.558309 3.048300 1.537887 4.490498 4.964872 3.179774 4.574028 2.565861 0.000000 5.789260 4.968279 2.259446 2.808452 2.541870 2.501896 3.860995 4.417005 3.386276 4.476897 1.439546 1.414163 0.000000 6.717369 4.744653 5.231778 2.557669 3.108943 1.563093 4.545788 5.523336 3.952804 5.082900 3.551204 2.505833 3.240881 0.000000 5.480320 5.510584 6.061971 2.577144 3.998623 1.550813 5.172194 5.447406 3.009657 4.403933 4.434115 2.562453 3.808430 2.517029 0.000000 3.224606 3.837437 4.303962 3.843843 3.278777 5.067686 2.574159 1.545449 3.164188 2.573850 3.268326 4.956698 4.152286 6.129512 5.982826 0.000000 3.253050 2.790201 6.398603 4.417622 3.970199 5.980297 2.532743 1.531713 3.914406 2.519049 4.789679 6.469243 5.913434 6.778851 6.734115 2.541214 0.000000 6.704083 6.113886 1.402340 4.212259 3.754336 3.848115 4.884450 5.341889 4.599366 5.595245 2.334797 2.493742 1.426324 4.463790 5.033373 4.706088 6.796928 0.000000 6.131032 4.543509 1.411683 3.897663 2.685344 4.333829 3.266847 3.962400 4.373251 4.786719 1.394482 3.648972 2.268093 4.789473 5.772484 3.412198 5.189403 2.298338 0.000000 6.730971 6.764896 4.184789 3.880942 4.447906 2.642013 5.868038 6.221918 4.274987 5.740611 3.783910 1.408038 2.400518 3.411027 3.065381 6.039627 7.742725 2.817001 4.623756 0.000000 7.538808 7.400669 2.586676 5.156429 4.991292 4.440496 6.203873 6.556972 5.448002 6.613176 3.674076 2.913251 2.468085 5.054251 5.335248 5.869668 8.045088 1.414588 3.695973 2.494056 0.000000 7.512029 7.642767 3.777398 4.981704 5.229755 3.930475 6.579782 6.896453 5.270505 6.634591 4.196663 2.469110 2.773912 4.589444 4.484698 6.415808 8.425765 2.405295 4.629346 1.431265 1.412535 0.000000 4.005651 3.913606 6.871227 5.645518 5.031232 7.172893 3.560266 2.582264 5.073141 3.709521 5.611146 7.494237 6.777226 7.985983 7.977968 2.937389 1.353950 7.463584 5.712329 8.722393 8.721890 9.254106 0.000000 5.510714 1.203812 6.989007 3.869787 3.447945 5.195088 2.656043 3.555153 4.517915 3.860706 4.867774 6.225116 5.980527 5.186414 6.020139 4.972332 3.505227 7.180603 5.657925 7.615265 8.435919 8.589272 4.578488 0.000000 4.472520 2.778673 5.689180 1.111022 2.171939 2.169632 2.839844 3.444159 2.165323 2.745871 3.452762 3.480055 3.842707 2.678068 2.791662 4.514228 4.475921 5.259004 4.781535 4.744053 6.195480 5.943354 5.793025 3.235704 0.000000 5.760906 2.456388 4.237345 2.176831 1.109687 2.917866 2.136637 3.567423 3.492961 3.880935 2.135780 3.486318 3.076213 2.783154 4.315162 4.274948 4.631456 4.239127 3.139166 4.850830 5.445472 5.659611 5.688711 3.208577 2.381994 0.000000 5.025229 2.064782 4.318838 3.542235 2.197125 4.826345 1.107374 2.188036 3.937453 3.459038 2.744434 5.055861 4.159290 5.212609 6.099685 2.688112 2.818373 4.930573 2.921818 6.394118 6.324015 6.915243 3.477194 3.163937 3.864182 2.551522 0.000000 2.882622 4.440352 5.975751 2.185763 3.526232 2.817447 3.967453 3.525043 1.102418 2.144437 4.182909 3.562090 4.120125 4.196470 2.603600 4.126269 4.660580 5.331325 5.397430 4.435920 5.981346 5.560515 5.839373 5.107153 2.485409 4.319919 4.985919 0.000000 2.998705 4.387999 4.409617 2.202761 2.876922 2.874330 3.378403 2.880567 1.104435 2.181215 2.958429 2.872206 2.907884 4.336024 3.364160 2.858509 4.307335 3.898518 3.947477 3.802374 4.665522 4.581066 5.278487 5.371782 3.094311 3.909832 4.146939 1.774335 0.000000 2.405560 2.777442 6.595501 2.812518 3.383337 4.256757 2.815923 2.190814 2.180121 1.104595 4.543981 5.171025 5.215675 5.179346 4.553410 3.517820 2.650914 6.442948 5.560615 6.373906 7.469710 7.399926 3.948947 3.277963 2.561184 4.046666 3.830583 2.467020 3.097399 0.000000 7.565423 5.848342 5.677011 3.528615 4.128395 2.202535 5.612760 6.544053 4.785499 6.038771 4.328123 2.773771 3.713852 1.104762 2.732562 7.044462 7.842665 4.738697 5.473592 3.223872 5.039360 4.367722 9.041101 6.262293 3.691264 3.813480 6.241768 4.895429 5.050962 6.165559 0.000000 6.790627 4.508182 6.147679 2.776648 3.442677 2.209473 4.648880 5.653763 4.180294 5.120345 4.256186 3.480500 4.188385 1.106932 2.775338 6.506514 6.741983 5.480628 5.529182 4.414299 6.138371 5.657518 8.012048 4.703125 2.428459 2.975600 5.401427 4.309566 4.802476 4.977307 1.792487 0.000000 7.052618 4.499487 4.640222 2.843633 2.787295 2.225769 4.236018 5.430481 4.329499 5.305799 3.068895 2.737236 2.991458 1.103775 3.500962 5.954584 6.661420 4.089096 4.135928 3.739997 4.845010 4.668373 7.780962 5.003124 3.072729 2.216177 4.697505 4.810579 4.622468 5.469969 1.779225 1.793733 0.000000 6.543935 6.442657 6.498813 3.536977 4.821792 2.196402 6.118603 6.495768 4.081293 5.501815 5.096938 2.887283 4.265969 2.675733 1.105124 6.960801 7.808067 5.342609 6.378062 2.959609 5.407486 4.360287 9.045927 6.904943 3.731658 4.999218 6.988540 3.672797 4.317705 5.647453 2.423371 3.005444 3.706719 0.000000 4.935686 5.911052 6.138799 2.940290 4.385117 2.219621 5.416079 5.378141 2.787823 4.212022 4.676978 2.789041 3.973684 3.500581 1.103625 5.749688 6.675777 5.079083 5.943667 3.092101 5.281792 4.403699 7.855667 6.519190 3.328112 4.929868 6.352295 2.171376 2.937705 4.504081 3.716369 3.832276 4.386645 1.781197 0.000000 5.430044 5.277646 6.862094 2.744902 4.244675 2.199175 5.220959 5.497054 3.189884 4.335389 5.003685 3.518222 4.634402 2.828468 1.106238 6.285355 6.612123 5.950252 6.389164 4.156720 6.373006 5.577154 7.918599 5.589456 2.511039 4.457895 6.231142 2.631857 3.843207 4.213404 3.176539 2.634557 3.849507 1.781120 1.792359 0.000000 3.522151 4.259159 3.498336 3.462777 3.015175 4.419795 2.876261 2.212114 2.818876 2.803398 2.634203 4.064771 3.243650 5.569133 5.357125 1.099011 3.510198 3.723278 2.845807 5.046524 4.815032 5.347052 4.031759 5.434546 4.340658 4.076279 3.077649 3.784282 2.199125 3.854852 6.384533 6.099580 5.424653 6.258476 5.082452 5.828454 0.000000 4.255938 4.043065 4.117819 4.532710 3.611538 5.724929 2.780619 2.195172 4.122267 3.531050 3.424314 5.510717 4.484891 6.612606 6.805300 1.104973 2.833301 4.836022 3.155626 6.601715 6.082510 6.830657 2.871403 5.177204 5.187643 4.456454 2.430503 5.142019 3.814841 4.362268 7.533927 7.018994 6.260414 7.739680 6.665473 7.133291 1.776548 0.000000 2.803461 4.647615 5.139633 4.618882 4.288225 5.822963 3.532517 2.174235 3.628520 2.872465 4.287707 5.703962 5.008995 7.010014 6.543287 1.102637 2.741251 5.484525 4.405253 6.673608 6.519551 7.017713 2.857587 5.700845 5.243723 5.310708 3.692669 4.409534 3.262597 3.806349 7.898854 7.361838 6.933130 7.543674 6.150738 6.818235 1.786731 1.790300 0.000000 3.506636 2.595961 7.190898 4.543776 4.288573 6.127366 2.899875 2.228040 4.152190 2.716714 5.365570 6.853556 6.464559 6.813352 6.753484 3.525054 1.099841 7.489817 5.936561 8.160213 8.726078 8.985073 2.111903 2.951872 4.330162 4.793112 3.364058 4.736122 4.779057 2.378057 7.893483 6.597968 6.775551 7.829724 6.773932 6.452679 4.395030 3.886052 3.727090 0.000000 6.442522 4.512212 2.172487 4.585913 3.184016 5.239101 3.299423 4.011682 5.014701 5.126369 2.261842 4.697957 3.341618 5.607326 6.690252 3.434567 4.984795 3.318175 1.088612 5.710781 4.677358 5.690365 5.305116 5.601776 5.349235 3.532134 2.608296 6.092201 4.669803 5.850238 6.360590 6.235411 4.872597 7.350846 6.873355 7.212850 3.177144 2.846119 4.414559 5.780559 0.000000 7.092551 7.345258 5.279307 4.325066 5.164323 2.915126 6.583669 6.891544 4.675443 6.199067 4.721233 2.179593 3.408937 3.602816 2.789231 6.837307 8.382445 3.911402 5.665762 1.095348 3.465288 2.179416 9.433571 8.094925 5.028952 5.512344 7.218401 4.582350 4.332989 6.724290 3.191971 4.478635 4.180317 2.360727 2.794056 3.862758 5.880133 7.491514 7.408220 8.702389 6.747131 0.000000 7.617693 6.701141 1.017499 5.697558 4.735059 5.730718 5.390394 5.839376 6.003370 6.585649 3.259667 4.560586 3.246219 6.197450 7.042274 4.891043 7.052547 2.160120 2.160420 4.968081 2.973650 4.324213 7.368578 7.817252 6.689970 5.150751 4.985700 6.916190 5.287752 7.483508 6.588624 7.125013 5.560159 7.441811 7.080368 7.865786 4.148268 4.545917 5.641759 7.911111 2.540601 6.058789 0.000000 8.373566 8.317553 2.968164 6.213306 5.942987 5.534765 7.070938 7.385924 6.446500 7.544099 4.540997 4.008215 3.475799 6.094508 6.406397 6.545663 8.835207 2.206398 4.284209 3.484199 1.095252 2.186620 9.400452 9.379503 7.262283 6.383145 7.076493 6.995776 5.600793 8.445257 6.028385 7.186781 5.819437 6.432757 6.310413 7.455519 5.505546 6.648436 7.138749 9.583477 5.140617 4.360282 2.981484 0.000000 8.338320 8.711092 4.717213 5.967981 6.308202 4.815264 7.661533 7.924964 6.189394 7.587732 5.292020 3.447805 3.869721 5.418073 5.133851 7.405006 9.453843 3.402284 5.674120 2.180584 2.164866 1.096074 10.272152 9.638497 6.893011 6.718969 8.008029 6.360557 5.482814 8.347819 5.028001 6.465250 5.571900 4.832763 4.983406 6.236223 6.321198 7.837222 7.936956 10.010842 6.717567 2.481603 5.132323 2.501627 0.000000 4.700097 4.509809 7.921945 6.543051 5.958948 8.102544 4.433490 3.565917 5.991763 4.549468 6.635090 8.516766 7.830880 8.854041 8.855545 4.030116 2.131821 8.541069 6.733017 9.765405 9.810628 10.333018 1.095565 4.942430 6.562708 6.523781 4.330568 6.680410 6.281846 4.592915 9.928969 8.786597 8.654523 9.934801 8.752048 8.702386 5.124415 3.924451 3.869348 2.435549 6.261088 10.448757 8.397438 10.489387 11.353585 0.000000 4.306686 4.555320 6.429721 5.961588 5.233899 7.399027 3.887827 2.885330 5.335572 4.136574 5.517024 7.495779 6.641958 8.277594 8.278666 2.633819 2.155617 7.132203 5.390261 8.647333 8.361047 9.016081 1.095445 5.375194 6.293750 5.968580 3.618216 6.171978 5.315651 4.617288 9.292301 8.442452 8.011539 9.318534 8.091753 8.358679 3.703319 2.321467 2.437898 3.110533 4.916325 9.432609 6.806824 8.938163 10.010783 1.862249 0.000000 C21H23ClN2 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 0 315.6910999999998 AuxInfo=1/0/N:23,14,15,16,24,17,22,20,21,9,19,11,12,4,18,10,13,5,7,6,8,1,2,3/E:(2,3)/CRV:1.3,5.1,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.3,23.2/rA:47ClN2NCCCCCCCC3C3C3CCCC3C3C3C3C3C3C3C1HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s4;s1s8s9;s5;s6;s11s12;s6;s6;s8;s8;s3s13;s3s11;s12;s18;s20s21;s17;s2;s4;s5;s7;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s20;s3;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3553128 0.1733128 0.1630177 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= 18915 NPrTT= 94967 LenC2= 17117 LenP2D= 54505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1381.81324410057 -1381.90354123836 -0.090297137790 -1382.10839262806 -0.204851389702 -1381.44671292543 0.661679702630 -1382.11500398724 -0.668291061805 -1382.19547235785 -0.080468370606 -1382.19598920548 -0.000516847635 -1382.19610130019 -0.000112094713 -1382.19611905095 -0.000017750753 -1382.19606666031 0.000052390636 -1382.19607553540 -0.000008875085 -1382.19606889910 0.000006636300 -1382.19607763569 -0.000008736592 -1382.19607802374 -0.000000388053 -1382.19607803255 -0.000000008808 -1382.19607803338 -0.000000000833 -1382.19607803346 -0.000000000080 -1382.19607803344 0.000000000024 -1382.19607803 18 1.376111143994e+03 -7.784121607535e+03 2.750557839315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 830000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.65D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.42D+02 2.15D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 7.77D-01 8.14D-02. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 3.29D-04 1.11D-03. 86 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.95D-08 4.01D-05. 6 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.77D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.87D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 659 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.699 8.457 242.325 28.071 -6.027 194.912 447.043 22.228 497.336 73.286 -5.657 357.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10489.100S 2017-10-11T02:20:04.000+02:00 -100.67645 -14.05304 -14.03378 -9.98208 -9.96367 -9.94656 -9.94493 -9.94395 -9.94255 -9.93233 -9.92874 -9.91958 -9.91135 -9.91094 -9.90943 -9.90906 -9.90663 -9.90326 -9.90062 -9.89935 -9.89712 -9.88964 -9.88855 -9.88824 -9.15526 -6.98059 -6.96761 -6.96747 -0.90503 -0.88314 -0.80417 -0.78368 -0.75604 -0.74407 -0.72456 -0.71057 -0.68776 -0.67040 -0.66500 -0.65419 -0.63938 -0.62098 -0.59615 -0.58100 -0.57257 -0.54592 -0.53265 -0.52592 -0.50824 -0.49122 -0.47916 -0.46177 -0.45259 -0.43720 -0.43318 -0.42445 -0.42375 -0.40938 -0.40572 -0.39751 -0.39329 -0.38536 -0.37568 -0.36986 -0.36041 -0.35629 -0.35483 -0.35012 -0.34577 -0.34350 -0.33843 -0.33182 -0.32699 -0.32052 -0.31670 -0.30886 -0.30451 -0.30057 -0.29733 -0.28953 -0.28238 -0.27655 -0.26985 -0.25302 -0.24640 -0.24538 -0.24101 -0.23080 -0.20797 -0.18484 -0.05204 -0.03416 -0.02940 -0.02053 -0.01756 -0.01624 0.01249 0.04077 0.06459 0.06955 0.07701 0.08876 0.09408 0.09846 0.09944 0.10915 0.11260 0.11420 0.11883 0.12237 0.12421 0.12974 0.13432 0.13773 0.13909 0.14558 0.14883 0.15306 0.15985 0.16271 0.16527 0.16731 0.17354 0.17799 0.17979 0.18624 0.18872 0.19127 0.19453 0.20446 0.20916 0.21227 0.21445 0.22251 0.22635 0.23068 0.23447 0.24110 0.24393 0.25753 0.26894 0.27171 0.27345 0.27469 0.28529 0.28812 0.29505 0.30462 0.30861 0.31083 0.31602 0.32024 0.32332 0.33160 0.34049 0.34730 0.35253 0.35442 0.35749 0.36667 0.36676 0.37302 0.37837 0.38330 0.38716 0.39484 0.39840 0.40365 0.40929 0.41797 0.42284 0.42688 0.43055 0.43513 0.45091 0.45733 0.46395 0.47055 0.47338 0.48065 0.48947 0.49393 0.50354 0.50944 0.51631 0.52059 0.53034 0.54065 0.54888 0.55356 0.56190 0.56957 0.57583 0.58433 0.59582 0.60379 0.61883 0.62731 0.63165 0.63714 0.64387 0.66228 0.67522 0.69035 0.71263 0.72458 0.74019 0.74848 0.76016 0.78027 0.79454 0.80886 0.81510 0.82793 0.83061 0.84809 0.86838 0.88406 0.89560 0.89678 0.91018 0.91662 0.93409 0.94072 0.95177 0.95744 0.97116 0.97966 0.98697 1.00237 1.02215 1.02869 1.05609 1.06824 1.08062 1.09029 1.09717 1.10020 1.11190 1.12367 1.13085 1.13999 1.15781 1.16319 1.16989 1.17616 1.19167 1.20827 1.22271 1.22686 1.24072 1.26720 1.28833 1.29793 1.31815 1.32466 1.34963 1.35817 1.38934 1.40078 1.43505 1.47239 1.47258 1.50264 1.56856 1.58948 5.93069 5.94328 5.95519 8.77070 22.32603 22.41254 22.43244 22.52105 22.54395 22.58023 22.58541 22.60403 22.61941 22.62770 22.64745 22.66799 22.68544 22.69244 22.70228 22.70588 22.71997 22.73175 22.74338 22.78625 22.83251 31.48035 31.49718 217.65731 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 Cl N N 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 -0.063560 -0.029326 -0.405745 -0.140263 -0.246520 0.162252 -0.202624 0.326543 -0.456265 -0.536914 0.355098 0.453127 -0.235940 -0.751539 -0.788195 -0.797583 -0.043913 0.232415 -0.465379 -0.470609 -0.376493 -0.209825 -0.598858 -0.253042 0.228989 0.254621 0.268715 0.245431 0.261619 0.290206 0.222450 0.219173 0.234843 0.214758 0.235267 0.220327 0.263463 0.200592 0.256394 0.231507 0.269740 0.234191 0.306039 0.230252 0.217827 0.213797 0.222955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N C C C C C C C C C C C C C C C C C C C C C -0.063560 -0.029326 -0.099706 0.088726 0.008100 0.162252 0.066091 0.326543 0.050786 -0.246707 0.355098 0.453127 -0.235940 -0.075073 -0.117844 -0.077135 0.187594 0.232415 -0.195639 -0.236418 -0.146241 0.008002 -0.162105 -0.253042 0.00000 -1.52067898e+00 1.54995903e+00 -1.00000914e-01 2.76698946e+02 8.45737755e+00 2.42325206e+02 2.80708348e+01 -6.02662928e+00 1.94911912e+02 -8.9905 -0.0011 0.0014 0.0020 6.2356 10.5970 44.4980 47.6462 68.5792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4770 47.6377 68.5526 81.2189 96.7505 124.6678 130.5676 143.7054 184.1855 205.2320 206.8498 215.4116 223.1106 239.4263 252.6154 256.2304 267.5739 273.4819 275.9987 293.3874 308.8584 323.6114 348.3368 358.4056 373.4995 392.4717 420.2643 452.6976 479.8587 482.6475 505.3206 515.9334 528.1519 535.4809 551.1484 571.1450 608.6339 621.9280 633.4799 652.9318 664.2621 679.0427 699.5902 727.3412 755.8521 772.7981 797.5933 808.4842 818.3997 855.9575 880.6417 885.8290 890.0754 917.4776 931.2500 934.9295 944.4114 954.7787 957.8089 984.2282 986.8281 1002.0319 1011.1542 1018.3686 1035.3003 1043.2252 1073.4988 1087.9321 1096.1961 1100.2240 1121.0043 1136.7711 1148.3851 1158.7691 1172.3105 1182.0552 1194.6300 1195.1246 1234.9253 1242.4289 1245.1702 1255.4277 1283.8937 1287.5471 1305.2972 1310.9981 1319.7287 1322.9253 1340.4969 1345.9199 1347.8368 1356.0441 1376.7585 1395.0513 1398.1891 1405.3161 1417.8775 1423.4044 1447.6198 1460.1512 1470.5889 1473.0890 1477.4496 1480.5860 1491.6668 1499.4287 1504.4712 1559.8114 1610.1412 1625.2907 1658.5779 2061.4872 2961.7280 2972.7464 2975.5276 2981.7968 3000.9166 3004.0530 3024.7667 3043.0519 3067.9418 3072.4397 3082.6125 3086.0023 3090.1982 3091.5282 3093.4385 3108.9862 3126.0665 3128.0532 3141.6574 3158.4832 3204.2473 3215.7066 3610.7868 4.6891 6.7186 3.6211 6.1850 4.2823 5.7828 4.8701 4.3320 3.8575 2.7692 3.8179 3.6230 1.4943 1.9504 2.1220 1.3885 2.1170 2.0220 2.9633 3.7658 3.1633 3.3795 3.4093 3.4345 3.4168 4.0788 3.5243 3.1970 3.5997 3.7837 3.6380 1.5099 2.9773 2.5514 3.0910 3.3677 3.0983 5.7905 4.6475 3.6335 3.8340 2.5377 3.2523 3.8584 1.6191 1.9820 2.3097 3.1310 4.8252 2.9388 2.2493 2.0714 1.8808 2.1876 1.5459 1.9888 1.5211 3.2427 1.3254 2.2703 2.3838 1.5222 1.2387 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