Gaussian 09 GINC-KIMIK2020 CBGUSER 000210766 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:14,19,13,17,18,11,12,15,16,6,7,3,4,8,9,5,10,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,17.3/rA:46NCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s2;s8;s9;s11s12;s5;s10;s10;s15;s16;s17s18;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26190.inp" -scrdir="/scratch/" chk=000210766.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 000210766 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 2 8 9 3 4 10 6 20 21 7 22 23 6 7 14 24 25 26 27 28 11 29 30 12 31 32 15 16 13 33 34 13 35 36 37 38 39 40 41 17 42 18 43 19 44 19 45 46 1.5074 1.5011 1.5011 1.5579 1.5579 1.5429 1.5324 1.1083 1.1072 1.5324 1.1072 1.1082 1.5408 1.5408 1.5327 1.1172 1.1041 1.1096 1.1096 1.1041 1.5389 1.1121 1.1122 1.5389 1.1122 1.1121 1.4037 1.4037 1.5338 1.1044 1.1083 1.5338 1.1083 1.1044 1.1051 1.1063 1.0948 1.0958 1.0948 1.3976 1.09 1.3977 1.09 1.3976 1.0885 1.3975 1.0885 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 1 3 3 4 2 2 2 6 6 20 2 2 2 7 7 22 6 6 6 7 7 14 3 3 3 5 5 25 4 4 4 5 5 27 1 1 1 11 11 29 1 1 1 12 12 31 2 2 15 8 8 8 13 13 33 9 9 9 13 13 35 11 11 11 12 12 37 5 5 5 39 39 40 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 3 4 10 4 10 10 6 20 21 20 21 21 7 22 23 22 23 23 7 14 24 14 24 24 5 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 15 16 16 13 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 17 42 42 18 43 43 19 44 44 19 45 45 18 46 46 113.5337 113.5467 109.5195 109.7219 109.7419 111.0009 106.8963 109.6984 109.6924 112.6694 110.4505 108.3935 108.9945 109.9098 106.2205 112.6709 108.3897 110.4544 109.9105 108.9972 106.2151 109.0183 110.8462 108.8037 110.8461 108.8037 108.4735 111.1078 109.8987 109.3348 110.3401 109.4882 106.5596 111.1075 109.3371 109.8996 109.4863 110.3399 106.559 109.3511 112.4972 108.6218 109.8777 109.3044 107.1178 109.3523 108.6231 112.4974 109.3004 109.876 107.1208 120.8384 120.8345 118.2914 111.0262 109.6595 109.2662 110.5744 109.5773 106.6301 111.0294 109.2654 109.6573 109.5773 110.5732 106.6309 109.7992 110.2484 110.1268 110.2485 110.1271 106.2376 111.3495 111.6416 111.3499 107.3908 107.4942 107.3907 120.9171 120.2322 118.8507 120.9177 120.2332 118.8491 120.2365 119.7985 119.965 120.2355 119.7956 119.9688 119.399 120.2987 120.3023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 2 2 2 9 9 9 2 2 2 8 8 8 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 10 10 10 1 1 3 3 4 4 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 7 7 7 14 14 14 24 24 24 6 6 6 14 14 14 24 24 24 6 6 6 7 7 7 24 24 24 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 16 16 2 2 15 15 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 42 42 10 10 43 43 15 15 44 44 16 16 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 4 10 3 4 10 11 29 30 11 29 30 12 31 32 12 31 32 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 15 16 15 16 15 16 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 39 40 41 39 40 41 39 40 41 13 33 34 13 33 34 13 33 34 13 35 36 13 35 36 13 35 36 17 42 17 42 18 43 18 43 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 19 44 19 44 19 45 19 45 18 46 18 46 17 46 17 46 58.4683 175.6416 -62.9421 -175.5638 -58.3906 63.0257 -169.479 68.1427 -50.2647 62.4455 -59.9329 -178.3402 169.4914 50.2805 -68.1315 -62.4403 178.3488 59.9368 62.9804 -59.1744 -175.1619 -55.9608 -178.1156 65.897 -174.83 63.0153 -52.9722 -62.9686 175.1745 59.1935 55.9596 -65.8974 178.1217 174.8327 52.9757 -63.0053 88.9125 -88.8752 -32.5117 149.7006 -149.6421 32.5702 58.6999 -178.8898 -62.2594 -178.3281 -55.9177 60.7127 -62.2961 60.1143 176.7446 -58.6965 62.2616 178.8931 62.2961 -176.7458 -60.1143 178.3235 -60.7184 55.9131 -56.9719 -179.1263 63.8971 -179.2496 58.596 -58.3806 61.552 -60.6024 -177.579 56.9696 -63.9007 179.1247 179.2473 58.377 -58.5976 -61.5543 177.5754 60.6008 -59.4286 60.5934 -179.3843 179.3652 -60.6128 59.4095 59.9683 179.9903 -59.9874 -58.6617 178.8505 62.3113 65.2711 -57.2167 -173.7559 -177.4529 60.0593 -56.4799 58.6531 -62.3215 -178.8599 177.4442 56.4696 -60.0688 -65.2796 173.7458 57.2074 -178.4443 1.6008 -0.6016 179.4435 178.442 -1.6055 0.5992 -179.4483 54.4136 176.073 -67.0155 176.3697 -61.9709 54.9406 -66.376 55.2834 172.1949 -54.4097 -176.069 67.0193 66.381 -55.2783 -172.19 -176.3644 61.9763 -54.9355 0.2445 -179.7672 -179.7999 0.1883 -0.2397 179.7713 179.8071 -0.1819 0.1291 -179.914 -179.8591 0.0978 -0.1315 179.9116 179.8574 -0.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 13224 LenP2D= 42697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.45D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00333 0.00477 0.00487 0.00497 0.00536 0.00700 0.00715 0.00760 0.01173 0.01440 0.01802 0.01972 0.02076 0.02083 0.02104 0.02114 0.02120 0.02121 0.02121 0.02122 0.02130 0.02855 0.03561 0.03722 0.03776 0.03945 0.04274 0.04437 0.04464 0.04740 0.04788 0.04884 0.04950 0.04970 0.05345 0.05415 0.05436 0.05448 0.05534 0.05800 0.05833 0.05992 0.06209 0.06643 0.06890 0.07677 0.07780 0.07988 0.07993 0.08179 0.08246 0.08347 0.08479 0.08573 0.08583 0.08691 0.09103 0.09343 0.09492 0.11937 0.12210 0.12385 0.13196 0.14849 0.15501 0.15730 0.15948 0.15999 0.16000 0.16000 0.16000 0.16001 0.16032 0.16050 0.16516 0.17505 0.19551 0.21501 0.21984 0.22002 0.23412 0.23536 0.24987 0.25969 0.26364 0.27148 0.27400 0.27856 0.27892 0.28090 0.28431 0.28539 0.28671 0.29116 0.29415 0.30822 0.31808 0.31907 0.32171 0.32382 0.32407 0.32636 0.32652 0.32687 0.32779 0.32782 0.32805 0.32895 0.32974 0.33033 0.33127 0.33205 0.33214 0.33235 0.33303 0.33615 0.34003 0.34258 0.34262 0.34781 0.34852 0.34985 0.35030 0.35144 0.38533 0.41545 0.42358 0.45231 0.45685 0.46032 0.46697 RFO step: Lambda=-1.41005308D-07. 1 2 3 0.00170475 0.00000142 0.00000000 0.00000089 0.00000011 0.00000011 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 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 D1 D2 D3 D4 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0.00009 -0.00004 0.00003 -0.00004 0.00005 0.00011 -0.00001 0.00008 0.00014 -0.00003 0.00005 0.00011 -0.00001 0.00002 0.00006 -0.00001 0.00002 0.00006 -0.00001 0.00002 0.00006 0.00001 0.00002 0.00009 0.00007 0.00008 0.00014 -0.00034 -0.00033 -0.00027 -0.00013 -0.00019 -0.00012 0.00018 0.00012 0.00019 -0.00020 -0.00026 -0.00019 0.00002 -0.00002 -0.00008 -0.00013 -0.00001 0.00001 0.00008 0.00011 0.00001 0.00003 -0.00010 -0.00004 -0.00002 -0.00015 -0.00007 -0.00005 -0.00018 0.00006 0.00004 0.00017 0.00012 0.00010 0.00023 0.00009 0.00007 0.00020 0.00003 0.00004 0.00007 0.00008 -0.00003 -0.00007 -0.00006 -0.00009 0.00003 -0.00007 0.00002 -0.00007 -0.00002 0.00007 0.00001 0.00011 2.88027 2.81231 2.81244 2.95518 2.95523 2.94217 2.91921 2.08615 2.09488 2.91962 2.09484 2.08641 2.92433 2.92426 2.91581 2.10370 2.09509 2.09329 2.09334 2.09509 2.91948 2.11497 2.08324 2.91868 2.08326 2.11496 2.68850 2.68847 2.91697 2.09309 2.09355 2.91699 2.09350 2.09310 2.09117 2.09735 2.09102 2.09229 2.09103 2.66884 2.06881 2.66890 2.06885 2.67027 2.07177 2.67026 2.07178 2.07072 2.01755 2.01659 1.92197 1.91158 1.91113 1.92424 1.83309 1.94073 1.94094 1.97075 1.95505 1.86749 1.90455 1.91460 1.84675 1.97101 1.86736 1.95504 1.91466 1.90397 1.84717 1.90772 1.94979 1.88063 1.94988 1.88095 1.89223 1.95624 1.90979 1.90568 1.91800 1.89729 1.87498 1.95701 1.90553 1.90954 1.89728 1.91779 1.87478 1.93961 1.94543 1.90693 1.90009 1.89812 1.87188 1.93955 1.90681 1.94532 1.89829 1.90034 1.87175 2.11905 2.11938 2.04183 1.93717 1.90258 1.89993 1.93339 1.91063 1.87891 1.93673 1.89994 1.90274 1.91085 1.93343 1.87894 1.90911 1.93347 1.90943 1.93360 1.90925 1.86842 1.94413 1.92905 1.94438 1.88070 1.88230 1.88066 2.12351 2.09458 2.06504 2.12348 2.09468 2.06496 2.10107 2.08692 2.09519 2.10108 2.08691 2.09519 2.07537 2.10390 2.10390 0.99874 3.00016 -1.14216 -3.00385 -1.00244 1.13843 -2.91743 1.24283 -0.82285 1.04080 -1.08212 3.13539 2.91596 0.82128 -1.24410 -1.04179 -3.13647 1.08134 1.03432 -1.12432 -3.14066 -1.01664 3.10791 1.09157 -3.11780 1.00674 -1.00959 -1.03598 3.13886 1.12209 1.01528 -1.09307 -3.10983 3.11631 1.00796 -1.00881 1.52445 -1.53257 -0.59926 2.62690 -2.63546 0.59070 1.02693 -3.12399 -1.07635 -3.07001 -0.93774 1.10990 -1.05423 1.07804 3.12568 -1.02455 1.07911 3.12628 1.05665 -3.12287 -1.07570 3.07264 -1.10688 0.94029 -0.92980 -3.05739 1.17834 -3.09687 1.05872 -0.98873 1.10966 -1.01793 -3.06539 0.92879 -1.17964 3.05644 3.09581 0.98738 -1.05972 -1.11046 3.06429 1.01718 -1.01731 1.07292 -3.11992 3.12266 -1.07031 1.02005 1.05245 -3.14051 -1.05016 -1.00257 -3.13673 1.10147 1.14660 -0.98755 -3.03254 -3.10238 1.04665 -0.99834 1.00416 -1.09988 3.13819 3.10390 0.99986 -1.04526 -1.14501 3.03414 0.98902 -3.06783 0.08550 -0.00720 -3.13706 3.06790 -0.08565 0.00729 3.13693 0.94064 3.07702 -1.15040 3.05679 -1.09002 0.96574 -1.15705 0.97933 3.03509 -0.94136 -3.07766 1.14979 1.15621 -0.98010 -3.03583 -3.05744 1.08945 -0.96629 0.00340 -3.13516 3.13345 -0.00511 -0.00358 3.13497 -3.13342 0.00513 0.00063 -3.13786 3.13917 0.00069 -0.00054 3.13795 -3.13908 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.007151 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.521745e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 2 8 9 3 4 10 6 20 21 7 22 23 6 7 14 24 25 26 27 28 11 29 30 12 31 32 15 16 13 33 34 13 35 36 37 38 39 40 41 17 42 18 43 19 44 19 45 46 1.5243 1.4884 1.4884 1.5638 1.5639 1.5568 1.5448 1.1039 1.1086 1.545 1.1086 1.104 1.5475 1.5474 1.543 1.1132 1.1087 1.1077 1.1077 1.1087 1.5449 1.1192 1.1024 1.5445 1.1024 1.1192 1.4227 1.4227 1.5436 1.1076 1.1078 1.5436 1.1078 1.1076 1.1066 1.1099 1.1065 1.1072 1.1065 1.4123 1.0948 1.4123 1.0948 1.413 1.0963 1.413 1.0963 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 2 2 8 1 1 1 3 3 4 2 2 2 6 6 20 2 2 2 7 7 22 6 6 6 7 7 14 3 3 3 5 5 25 4 4 4 5 5 27 1 1 1 11 11 29 1 1 1 12 12 31 2 2 15 8 8 8 13 13 33 9 9 9 13 13 35 11 11 11 12 12 37 5 5 5 39 39 40 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 3 4 10 4 10 10 6 20 21 20 21 21 7 22 23 22 23 23 7 14 24 14 24 24 5 25 26 25 26 26 5 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 15 16 16 13 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 17 42 42 18 43 43 19 44 44 19 45 45 18 46 46 115.5806 115.5568 110.1183 109.4998 109.513 110.2493 105.032 111.1863 111.2272 112.9237 112.015 106.9992 109.1179 109.6954 105.8119 112.9417 106.9885 112.0246 109.6936 109.0845 105.8309 109.3059 111.7129 107.7521 111.7189 107.7696 108.419 112.0868 109.4193 109.192 109.8866 108.7022 107.4368 112.1269 109.186 109.4065 108.702 109.8755 107.4247 111.1245 111.4605 109.2399 108.8774 108.7665 107.2601 111.1191 109.2382 111.4569 108.7719 108.8875 107.2554 121.4092 121.4414 116.9824 110.9939 109.0121 108.8543 110.7734 109.4685 107.6574 110.9678 108.8557 109.021 109.4814 110.7755 107.659 109.3857 110.7785 109.398 110.7859 109.3883 107.0611 111.3929 110.5246 111.4073 107.754 107.8485 107.7521 121.6718 120.0073 118.3176 121.669 120.0174 118.3102 120.3828 119.5709 120.0461 120.3845 119.5698 120.0455 118.9082 120.5457 120.5459 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 2 2 2 9 9 9 2 2 2 8 8 8 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 10 10 10 1 1 3 3 4 4 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 7 7 7 14 14 14 24 24 24 6 6 6 14 14 14 24 24 24 6 6 6 7 7 7 24 24 24 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 16 16 2 2 15 15 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 42 42 10 10 43 43 15 15 44 44 16 16 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 4 10 3 4 10 11 29 30 11 29 30 12 31 32 12 31 32 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 15 16 15 16 15 16 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 39 40 41 39 40 41 39 40 41 13 33 34 13 33 34 13 33 34 13 35 36 13 35 36 13 35 36 17 42 17 42 18 43 18 43 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 19 44 19 44 19 45 19 45 18 46 18 46 17 46 17 57.3045 171.9747 -65.3304 -172.0325 -57.3623 65.3325 -167.1436 71.2167 -47.1346 59.6428 -61.9969 179.6518 167.0722 47.0608 -71.2815 -59.702 -179.7134 61.9443 59.2921 -64.3881 -179.9158 -58.2239 178.0959 62.5681 -178.6323 57.6875 -57.8403 -59.3597 179.8467 64.2973 58.1474 -62.6462 -178.1956 178.5288 57.7351 -57.8142 87.4431 -87.7171 -34.1965 150.6433 -150.8732 33.9666 58.8307 -179.0084 -61.677 -175.9055 -53.7447 63.5868 -60.4135 61.7474 179.0788 -58.6904 61.8389 179.145 60.5509 -178.9198 -61.6137 176.0459 -63.4248 53.8813 -53.2788 -175.1729 67.5127 -177.4415 60.6644 -56.6501 63.5734 -58.3207 -175.6351 53.2181 -67.5914 175.1151 177.3773 56.5679 -60.7257 -63.6231 175.5675 58.274 -58.2868 61.4723 -178.7615 178.9156 -61.3253 58.4408 60.3018 -179.939 -60.1729 -57.4441 -179.7225 63.1045 65.6915 -56.5868 -173.7599 -177.7338 59.9878 -57.1852 57.542 -63.0072 179.812 177.8299 57.2807 -59.9001 -65.5924 173.8584 56.6776 -175.7748 4.9 -0.4079 -179.7332 175.7784 -4.908 0.4131 179.7267 53.8944 176.2988 -65.9073 175.1434 -62.4523 55.3416 -66.2899 56.1145 173.9084 -53.9392 -176.3391 65.8685 66.2387 -56.1612 -173.9536 -175.1832 62.4169 -55.3755 0.1931 -179.6337 179.5293 -0.2974 -0.2035 179.6245 -179.5284 0.2996 0.0346 -179.7823 179.8604 0.0436 -0.0294 179.7874 -179.8566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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0.000000 3.397527 4.746069 5.700576 5.700464 6.895914 6.165194 6.166742 2.832555 2.831327 4.919948 2.180031 2.179911 1.109859 7.672243 5.260794 5.265282 5.886779 5.890890 6.186637 5.546360 6.656177 6.655655 5.545370 7.744684 7.006796 5.457685 5.460639 7.009449 2.658452 3.828803 3.827393 2.656142 2.499740 3.092980 3.093020 2.499840 1.782397 0.000000 5.428686 5.128599 4.267429 4.760318 2.202443 2.813730 3.526537 6.120250 6.468718 6.569276 6.594365 6.928029 7.497052 1.106512 7.238493 7.532777 8.619784 8.869147 9.363029 4.907300 4.493086 4.950544 5.650895 2.526102 2.613772 3.101023 3.786602 3.821757 7.111631 5.664482 6.300177 7.427288 7.312369 5.841959 6.232233 7.827191 7.994654 8.369565 0.000000 4.499631 4.634308 4.243285 4.242640 2.191951 2.826067 2.824970 5.286483 5.287002 6.185425 5.483374 5.482635 6.153549 1.107184 7.034030 7.034594 8.429224 8.429705 9.059268 4.923069 4.803748 4.804370 4.920909 3.097224 3.195445 2.572089 2.570177 3.194382 6.347574 5.103805 5.105368 6.348127 6.319397 4.657293 4.655715 6.318058 6.544651 7.110019 1.788121 0.000000 5.430781 5.129763 4.759807 4.269284 2.202629 3.526599 2.815253 6.469301 6.124487 6.570483 6.930242 6.597542 7.499855 1.106518 7.533475 7.240317 8.870036 8.621602 9.364424 5.650785 4.947950 4.495314 4.909193 2.525479 3.820901 3.787682 3.102167 2.615806 7.427898 6.298660 5.670471 7.116040 7.829278 6.235158 5.844550 7.315620 7.997584 8.372288 1.788657 1.788103 0.000000 3.470424 2.809096 2.640020 4.215619 5.191643 4.078134 5.255552 3.131652 4.518932 2.186408 4.605284 5.671456 5.522377 6.563506 1.094769 3.428082 2.158671 3.904843 3.430284 2.012918 2.822230 4.291384 4.810037 5.320994 4.440675 4.374612 5.535593 6.214062 2.790310 2.757325 5.097636 4.345467 4.824907 5.152335 6.164673 6.497555 6.550418 5.424405 6.842558 6.765487 7.390431 0.000000 3.475676 2.809964 4.214387 2.639679 5.191761 5.255357 4.079692 4.524837 3.139403 2.186521 5.678382 4.613032 5.530261 6.564502 3.428142 1.094766 3.904882 2.158605 3.430260 4.808513 4.287937 2.816702 2.015870 5.319871 6.213615 5.535385 4.378748 4.441783 4.351925 5.102566 2.762681 2.800460 6.503930 6.171933 5.158669 4.833365 6.558430 5.432377 7.390431 6.766725 6.844965 4.350418 0.000000 5.391330 4.771720 4.988947 5.973518 7.454340 6.495117 7.291705 5.008424 5.973508 3.460614 6.339953 7.151302 6.926304 8.905369 2.173625 3.906738 1.096329 3.431394 2.179412 4.478811 4.919013 5.885005 6.255895 7.453627 6.864142 6.806801 7.605016 8.123763 4.197686 4.923468 6.526306 5.357494 6.389484 7.135605 7.896929 7.729739 7.956175 6.450038 9.231264 9.140829 9.644250 2.472651 5.001193 0.000000 5.394656 4.772136 5.971905 4.989403 7.454290 7.290829 6.496667 5.977888 5.013318 3.460607 7.156396 6.346016 6.932605 8.905972 3.906693 2.173632 3.431391 1.096331 2.179411 6.253027 5.882272 4.915809 4.482272 7.452676 8.122557 7.603770 6.810474 6.865607 5.362604 6.530393 4.926049 4.204607 7.734266 7.902252 7.140499 6.396897 7.962793 6.456786 9.643649 9.141630 9.233395 5.001155 2.472528 4.343960 0.000000 6.160267 5.524323 6.291482 6.292732 8.389821 7.804915 7.806262 6.194825 6.194714 3.969701 7.456180 7.456502 7.559072 9.902570 3.446636 3.446673 2.184293 2.184299 1.095771 6.156289 6.150284 6.150349 6.159835 8.346035 8.410379 8.134764 8.137357 8.411918 5.324376 6.488743 6.487509 5.324592 7.711708 8.327485 8.327206 7.712933 8.601576 6.930934 10.438896 10.154975 10.440334 4.333640 4.333591 2.518847 2.518845 0.000000 0.4624735 0.3051131 0.2332995 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= 237 239 239 239 239 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 13201 LenP2D= 42540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.18D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.383759855183 -755.509610702431 -0.125850847248 -755.789004146089 -0.279393443658 -755.790230306722 -0.001226160633 -755.796101931183 -0.005871624461 -755.796386887249 -0.000284956066 -755.796402336038 -0.000015448788 -755.796405763198 -0.000003427160 -755.796177144511 0.000228618687 -755.796177959687 -0.000000815176 -755.796177892748 0.000000066938 -755.796178016128 -0.000000123379 -755.796178020909 -0.000000004782 -755.796178021384 -0.000000000475 -755.796178021445 -0.000000000061 -755.796178021462 -0.000000000017 -755.796178021 16 7.521364441439e+02 -4.827610372209e+03 1.782870147333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66284061e-01 1.21409664e-01 -2.71395453e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009946264 0.004329300 -0.000056940 0.000771951 -0.010957088 0.000078817 0.001308404 0.002572579 0.004283604 0.001202613 0.002466803 -0.004346589 -0.005057399 0.003195869 -0.000047774 -0.000563091 0.000860488 0.001041570 -0.000621688 0.000823817 -0.001042709 -0.011407843 -0.000794842 0.001289952 -0.011440073 -0.000742277 -0.001120328 -0.013078304 0.001360426 0.000076432 -0.000996096 0.000719122 0.005246381 -0.001070470 0.000452150 -0.005230150 -0.000849805 0.006256139 -0.000062655 -0.000509370 -0.003193211 0.000043056 0.000096376 0.001138736 0.007942989 0.000052968 0.000930354 -0.007977844 0.003839833 -0.000236348 0.008633623 0.003713865 -0.000441100 -0.008684055 0.010280366 -0.002548821 0.000006433 -0.001815344 -0.003888215 -0.001438210 0.000501471 -0.000180446 -0.001222305 0.000512433 -0.000154343 0.001222865 -0.001783087 -0.003907053 0.001586029 0.000799843 0.003023048 -0.000042371 -0.000967141 -0.002223332 0.002172666 -0.000272606 -0.000943595 -0.001844290 -0.000247489 -0.000903148 0.001858730 -0.001002833 -0.002284113 -0.002097569 0.002748197 0.000077794 -0.001686569 0.002063847 0.004698383 -0.004832086 0.002099381 0.004813727 0.004619960 0.002757074 0.000147616 0.001638010 0.001865029 0.000557639 0.001986984 0.000331428 -0.001275405 -0.000987542 0.000349925 -0.001259775 0.001017717 0.001836938 0.000499562 -0.002023984 -0.000555885 0.001449713 -0.000017848 0.002221454 -0.001468422 0.000010787 -0.003383373 -0.003063426 0.006441232 0.000188134 0.007344811 -0.000102806 -0.003455556 -0.003238207 -0.006321250 -0.000569047 -0.000642419 0.002280429 -0.000588060 -0.000689011 -0.002269087 0.002569182 -0.000534108 0.004633549 0.002527315 -0.000657026 -0.004644694 0.005650270 -0.001492342 -0.000012158 0.013078304 0.003624970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -755.801983728432 -755.802342587413 -0.000358858981 -755.802342216172 0.000000371241 -755.801901677999 0.000440538174 -755.801902148530 -0.000000470532 -755.801902171157 -0.000000022626 -755.801902425868 -0.000000254711 -755.801902443875 -0.000000018007 -755.801902444559 -0.000000000684 -755.801902444706 -0.000000000147 -755.801902444718 -0.000000000011 -755.801902445 11 7.516161522182e+02 -4.805633572537e+03 1.772186515803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -13.979995 -9.934931 -9.905142 -9.905094 -9.904314 -9.900287 -9.900207 -9.899616 -9.896368 -9.896347 -9.888330 -9.884608 -9.884549 -9.884073 -9.883712 -9.883662 -9.877224 -9.877168 -9.872352 -0.831509 -0.768962 -0.744909 -0.710769 -0.682769 -0.675751 -0.666224 -0.655820 -0.654863 -0.599428 -0.562059 -0.559894 -0.540040 -0.537961 -0.522748 -0.502718 -0.490589 -0.474770 -0.456196 -0.433710 -0.412600 -0.403530 -0.394592 -0.393138 -0.390502 -0.376287 -0.373109 -0.372970 -0.368037 -0.363418 -0.357407 -0.345515 -0.337899 -0.334407 -0.326372 -0.318875 -0.314158 -0.300620 -0.300613 -0.296442 -0.293591 -0.290460 -0.280633 -0.275621 -0.268788 -0.265398 -0.260809 -0.255387 -0.239730 -0.219272 -0.215179 -0.154284 -0.032336 -0.031534 0.067118 0.082224 0.094415 0.096176 0.098522 0.100429 0.108101 0.110157 0.122246 0.126168 0.131578 0.132700 0.135444 0.137333 0.139100 0.140280 0.148273 0.150660 0.153112 0.157792 0.167819 0.172154 0.179619 0.182895 0.183737 0.186176 0.191245 0.193902 0.204375 0.207467 0.208038 0.211980 0.214714 0.219187 0.223692 0.227431 0.227525 0.238065 0.240395 0.242255 0.244070 0.252212 0.256748 0.264402 0.282228 0.290396 0.291027 0.295531 0.295676 0.300681 0.306022 0.314763 0.320130 0.331695 0.334783 0.335658 0.347438 0.347713 0.353276 0.357376 0.372765 0.373930 0.384233 0.385507 0.389429 0.396447 0.402780 0.409899 0.415572 0.424428 0.426433 0.430527 0.435803 0.442686 0.446402 0.466656 0.471800 0.477840 0.484476 0.495178 0.498914 0.504031 0.513206 0.522235 0.533799 0.544993 0.552826 0.554920 0.572628 0.602849 0.611615 0.621189 0.634101 0.642795 0.658523 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15941 0.83078 0.81964 0.84886 1.20877 0.88701 0.90083 0.40071 0.08684 0.02248 1.17444 0.81378 0.72341 0.59256 0.86500 0.77063 0.89371 -0.06849 -0.12198 0.00735 1.17428 0.81410 0.71924 0.67135 0.87210 0.90339 0.88615 0.09685 0.25791 0.15253 1.17428 0.81410 0.71923 0.67142 0.87152 0.90229 0.88768 0.09634 0.25641 0.15459 1.17434 0.81417 0.72474 0.53231 0.85775 0.89267 0.85761 -0.02235 0.13915 0.02102 1.17429 0.81415 0.72068 0.64913 0.85630 0.91721 0.88546 0.07663 0.17954 0.15129 1.17429 0.81415 0.72068 0.64912 0.85649 0.91800 0.88438 0.07767 0.18006 0.14988 1.17431 0.81417 0.72921 0.64632 0.91595 0.87425 0.84545 0.19406 0.06650 0.10625 1.17431 0.81417 0.72924 0.64613 0.91676 0.87747 0.84154 0.19437 0.06883 0.10314 1.17442 0.81384 0.74998 0.44450 0.90290 0.75559 0.91368 -0.10256 0.20215 -0.28044 1.17429 0.81420 0.72282 0.63015 0.90985 0.86054 0.88700 0.19099 0.06994 0.14500 1.17429 0.81420 0.72285 0.63002 0.90955 0.85991 0.88809 0.19065 0.06796 0.14712 1.17430 0.81427 0.72424 0.61309 0.90560 0.89391 0.85506 0.18329 0.18236 0.05790 1.17426 0.81429 0.72454 0.71069 0.87535 0.91147 0.91496 0.15542 0.23287 0.23483 1.17437 0.81399 0.75073 0.55595 0.92025 0.76532 0.93273 0.01464 0.24603 0.17658 1.17437 0.81399 0.75071 0.55623 0.92042 0.76532 0.93251 0.01581 0.24543 0.17643 1.17441 0.81410 0.75206 0.54534 0.91768 0.75863 0.93030 0.05132 0.24824 0.08728 1.17441 0.81410 0.75207 0.54522 0.91744 0.75874 0.93040 0.04912 0.24917 0.08828 1.17441 0.81415 0.75404 0.53976 0.93041 0.76351 0.91143 0.14327 0.24494 -0.03017 0.51979 0.29085 0.51287 0.26663 0.51287 0.26664 0.51974 0.29105 0.51666 0.29189 0.51487 0.30229 0.51154 0.27423 0.51155 0.27432 0.51487 0.30232 0.51150 0.29074 0.52098 0.27340 0.52098 0.27358 0.51148 0.29098 0.51390 0.29703 0.51230 0.28883 0.51230 0.28885 0.51390 0.29704 0.51576 0.27127 0.51294 0.29597 0.51121 0.27802 0.51035 0.27920 0.51121 0.27802 0.51892 0.26512 0.51891 0.26498 0.51687 0.26080 0.51687 0.26083 0.51624 0.25694 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.165348 0.349592 -0.547908 -0.547852 0.008574 -0.424673 -0.424709 -0.366481 -0.365954 0.425937 -0.404789 -0.404640 -0.404028 -0.748684 -0.350573 -0.351220 -0.279355 -0.278931 -0.245754 0.189364 0.220499 0.220484 0.189212 0.191451 0.182837 0.214228 0.214131 0.182811 0.197760 0.205627 0.205444 0.197535 0.189074 0.198868 0.198847 0.189061 0.212973 0.191083 0.210763 0.210452 0.210772 0.215960 0.216108 0.222330 0.222300 0.226823 0.00000 9.60712980e-02 1.13491849e-01 -2.18352526e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2442 0.2885 -0.0055 0.3780 -116.3980 -118.6142 -111.2553 0.3942 0.0249 0.1085 -0.9755 -3.1917 4.1672 0.3942 0.0249 0.1085 63.4970 11.4660 1.6091 -2.2600 -13.7342 0.6427 19.1779 -6.0622 0.2566 0.3587 -3826.0919 -2446.3738 -955.5338 15.9922 7.4946 134.5321 8.7226 6.1670 9.2141 -1070.5205 -780.7109 -566.8867 4.0697 1.4426 23.4267 0 -755.8019024 4.373E-9 2.77E-5 -0.7252772,-2.3729446,3.0982218,0.293052,0.0185068,0.0806462 C01 [X(C18H27N1)] 0.0960713 0.1134918 -0.0021835 @ 0.000076271 0.000024550 0.000002926 -0.000107452 0.000101617 0.000006932 -0.000028701 -0.000053367 -0.000000045 0.000006183 -0.000023376 0.000018175 -0.000016169 0.000002671 -0.000007655 0.000027966 -0.000033076 -0.000029557 0.000019517 -0.000026695 0.000040396 -0.000075890 -0.000063257 -0.000106596 -0.000061516 -0.000078121 0.000101606 0.000073361 -0.000034201 -0.000035144 0.000010454 0.000002873 -0.000004667 0.000010374 0.000008670 0.000009327 -0.000004097 -0.000046519 0.000007013 0.000015500 0.000003780 -0.000003748 -0.000024735 0.000009116 0.000023412 -0.000045422 0.000005309 0.000002175 -0.000000500 -0.000000430 0.000015763 0.000015452 0.000000738 -0.000014248 0.000006084 -0.000004664 -0.000003204 0.000008909 -0.000006763 0.000005886 -0.000001245 0.000021040 -0.000007214 0.000001163 0.000027393 0.000003274 0.000029411 0.000021030 -0.000021092 -0.000003513 -0.000008795 -0.000002711 0.000000470 0.000013795 0.000007600 0.000002083 0.000017699 0.000013545 0.000007301 0.000020109 -0.000014869 0.000003483 0.000016864 -0.000011211 0.000013150 0.000006206 0.000013286 0.000014235 0.000026974 0.000025967 0.000015740 0.000015483 -0.000024110 0.000019088 -0.000000676 -0.000009704 -0.000003926 -0.000008942 0.000007067 -0.000009070 0.000003184 0.000010228 -0.000006835 0.000004957 -0.000005013 -0.000002099 -0.000004226 -0.000000125 0.000006061 0.000020183 0.000004220 0.000006842 0.000018180 0.000003533 0.000001129 -0.000007914 0.000004294 -0.000000915 0.000011283 -0.000001645 0.000001607 -0.000006800 -0.000010446 0.000001394 0.000001752 0.000002196 -0.000015010 0.000008419 -0.000014830 0.000001998 -0.000004732 0.000003486 0.000003999 -0.000001916 -0.000004182 0.000007869 0.000000594 -0.000000289 230.19929999999988 AuxInfo=1/0/N:14,19,13,17,18,11,12,15,16,6,7,3,4,8,9,5,10,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,17.3/rA:46NCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s2;s8;s9;s11s12;s5;s10;s10;s15;s16;s17s18;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210766 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:14,19,13,17,18,11,12,15,16,6,7,3,4,8,9,5,10,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,17.3/rA:46NCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s2;s8;s9;s11s12;s5;s10;s10;s15;s16;s17s18;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14290.inp" -scrdir="/scratch/" chk=000210766-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 000210766 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000575 0.000109 0.054060 0.014209 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.921347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.0290021711 244 564 244 71 71 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 46 46 46 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 0 230.19929999999988 AuxInfo=1/0/N:14,19,13,17,18,11,12,15,16,6,7,3,4,8,9,5,10,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,17.3/rA:46NCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s2;s8;s9;s11s12;s5;s10;s10;s15;s16;s17s18;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.524269 0.000000 2.521947 1.563801 0.000000 2.522270 1.563945 2.481940 0.000000 3.643116 3.078537 2.564952 2.565699 0.000000 3.025393 2.591120 1.544830 2.941629 1.547481 0.000000 3.026937 2.591682 2.941319 1.545036 1.547448 2.524419 0.000000 1.488362 2.549067 3.011235 3.889317 4.633421 3.581606 4.359085 0.000000 1.488432 2.548793 3.888983 3.011733 4.634519 4.358166 3.584288 2.440208 0.000000 2.527809 1.556845 2.574679 2.575427 4.501434 3.962844 3.963705 3.101591 3.101230 0.000000 2.501877 3.890770 4.318870 4.990536 5.433899 4.468665 5.132661 1.544921 2.921142 4.567661 0.000000 2.501495 3.890023 4.989860 4.318054 5.433706 5.130761 4.469897 2.921440 1.544489 4.567239 2.519387 0.000000 2.964934 4.455900 5.299909 5.299797 6.177586 5.506441 5.508030 2.545250 2.544501 4.980566 1.543615 1.543621 0.000000 4.718878 4.485827 3.935696 3.936289 1.542998 2.557787 2.557850 5.602305 5.603656 5.975995 6.069973 6.069992 6.799747 0.000000 3.368940 2.599297 2.978402 3.859744 5.360503 4.493012 5.130339 3.329292 4.123293 1.422678 4.830372 5.426028 5.465431 6.816872 0.000000 3.371837 2.599712 3.858455 2.978734 5.360481 5.129628 4.494288 4.126904 3.333107 1.422687 5.429992 4.834340 5.469766 6.817317 2.425844 0.000000 4.590851 3.905049 4.368353 5.013324 6.713097 5.895748 6.396748 4.450119 5.073542 2.475565 5.846171 6.349041 6.314554 8.194427 1.412274 2.810481 0.000000 4.593021 3.905327 5.011889 4.369057 6.713067 6.395773 5.897151 5.076498 4.453084 2.475555 6.352256 5.849802 6.318398 8.194793 2.810434 1.412294 2.433844 0.000000 5.106548 4.428693 5.228959 5.230146 7.308400 6.729920 6.731189 5.222239 5.222082 2.873940 6.544554 6.544736 6.710564 8.815328 2.451478 2.451519 1.413015 1.413019 0.000000 2.832470 2.226742 1.103934 3.478304 3.509864 2.173073 3.973602 2.739808 4.266436 2.831831 4.062393 5.247908 5.236363 4.725922 2.715493 4.243462 4.060139 5.210836 5.148246 0.000000 3.461109 2.165213 1.108599 2.681457 2.814112 2.183998 3.290705 4.022032 4.694415 2.756456 5.396564 5.930025 6.325958 4.255339 3.072743 3.905440 4.322455 4.951072 5.132788 1.764822 0.000000 3.461247 2.165185 2.682051 1.108586 2.816108 3.292622 2.184146 4.694664 4.021881 2.756335 5.930786 5.395454 6.325648 4.257200 3.907593 3.069839 4.952875 4.320411 5.132824 3.694118 2.402487 0.000000 2.832288 2.227062 3.478455 1.104029 3.510278 3.973326 2.172891 4.266633 2.739578 2.833929 5.247609 4.060281 5.235113 4.725916 4.245695 2.718490 5.213758 4.063547 5.151628 4.383809 3.694290 1.765108 0.000000 4.384796 3.469889 2.812862 2.814391 1.113223 2.164361 2.164563 5.375474 5.376838 4.663330 6.346752 6.346815 7.110416 2.169233 5.460465 5.459787 6.734867 6.734284 7.300670 3.782944 2.605872 2.608945 3.784870 0.000000 4.020227 3.541543 2.180494 3.941268 2.188849 1.108677 3.491320 4.321917 5.411324 4.752114 5.155625 6.125043 6.349153 2.811543 5.041594 5.995810 6.405355 7.182981 7.368996 2.463107 2.525895 4.101331 5.010213 2.485127 0.000000 2.673373 2.842502 2.176817 3.359640 2.172774 1.107691 2.808955 3.046592 3.965479 4.279434 3.615426 4.440183 4.690281 2.760493 4.810366 5.436257 6.217261 6.714831 7.057666 2.523252 3.094750 3.990228 4.233978 3.077358 1.786655 0.000000 2.676619 2.844357 3.361021 2.176944 2.172766 2.809651 1.107721 3.968349 3.050482 4.281557 4.443807 3.617675 4.693255 2.759934 5.437563 4.813581 6.716514 6.220461 7.060184 4.236596 3.989985 3.094829 2.521818 3.077490 3.828323 2.640280 0.000000 4.022296 3.541917 3.940328 2.180507 2.188676 3.491201 1.108677 5.412747 4.325857 4.752857 6.127733 5.158393 6.351950 2.811951 5.996653 5.042657 7.184172 6.406714 7.370398 5.009770 4.098219 2.524965 2.463465 2.484889 4.341488 3.827962 1.786542 0.000000 2.164859 2.930173 3.557007 4.357804 5.494471 4.448640 5.123389 1.119173 2.734644 2.885817 2.181321 3.344947 2.827315 6.591835 2.831737 3.773242 3.691905 4.457555 4.433346 3.158081 4.407565 5.055374 4.600679 6.117816 5.153506 4.068804 4.829287 6.137295 0.000000 2.124112 2.706583 2.547731 4.121448 4.383957 3.069173 4.483669 1.102401 3.395955 3.343857 2.167463 3.917693 3.491110 5.330740 3.300203 4.600996 4.513765 5.539510 5.514171 1.979147 3.553553 4.773486 4.738220 5.053412 3.583433 2.612104 4.243207 5.587052 1.788850 0.000000 2.124154 2.705662 4.121013 2.547745 4.386144 4.483715 3.072593 3.395930 1.102402 3.342417 3.917901 2.167157 3.490606 5.333642 4.597466 3.301781 5.536345 4.514733 5.512873 4.737788 4.772674 3.552683 1.977655 5.055913 5.586953 4.241425 2.616366 3.588432 3.739625 4.227973 0.000000 2.164868 2.930300 4.357361 3.558502 5.495764 5.122326 4.451790 2.734174 1.119160 2.885888 3.343560 2.181067 2.825759 6.593264 3.769239 2.837286 4.454185 3.696348 4.433542 4.599646 5.055483 4.408129 3.159933 6.119503 6.135635 4.826122 4.072925 5.158039 2.550790 3.739556 1.788786 0.000000 3.449042 4.703743 4.951824 5.943444 6.292183 5.162137 6.136298 2.174508 3.917695 5.201269 1.107616 3.492072 2.195986 6.905726 5.182417 6.120689 6.072257 6.893011 6.880525 4.467231 6.001784 6.817405 6.247293 7.166937 5.689791 4.322207 5.495679 7.162935 2.477870 2.490398 4.960356 4.151695 0.000000 2.767693 4.111903 4.319004 5.019635 4.972592 4.077292 4.826317 2.172628 3.339898 5.096656 1.107847 2.805310 2.179445 5.360503 5.470154 6.029888 6.621257 7.092254 7.362075 4.170846 5.427438 5.982654 5.379615 5.971562 4.702941 3.068139 4.048973 5.795924 3.091647 2.469675 4.153655 4.034964 1.788446 0.000000 2.766473 4.110246 5.018061 4.317159 4.971467 4.823570 4.077483 3.339168 2.172250 5.095449 2.805047 1.107822 2.179598 5.359756 6.025506 5.472975 7.088659 6.623873 7.361614 5.379346 5.980716 5.425582 4.167502 5.970708 5.792387 4.044697 3.069107 4.704929 4.035290 4.152023 2.469997 3.091471 3.830816 2.636248 0.000000 3.448828 4.703015 5.942751 4.950806 6.291908 6.134394 5.163107 3.918410 2.174251 5.201141 3.492118 1.107623 2.196023 6.905615 6.117219 5.186949 6.890384 6.076818 6.881489 6.247526 6.816599 6.000304 4.464877 7.167111 7.160348 5.491955 4.323677 5.692453 4.153886 4.960587 2.489647 2.478361 4.353403 3.830827 1.788449 0.000000 3.959023 5.475960 6.233628 6.233408 6.892382 6.259533 6.261059 3.511070 3.510471 6.079340 2.195263 2.195363 1.106572 7.318611 6.549011 6.553374 7.386670 7.390634 7.783074 6.155166 7.291312 7.290991 6.153575 7.889639 7.049697 5.337799 5.340508 7.052575 3.843802 4.336826 4.336589 3.842395 2.564403 2.504258 2.504859 2.564325 0.000000 3.397526 4.746069 5.700575 5.700464 6.895914 6.165194 6.166741 2.832555 2.831327 4.919948 2.180030 2.179910 1.109858 7.672243 5.260794 5.265282 5.886780 5.890891 6.186638 5.546360 6.656176 6.655655 5.545370 7.744684 7.006796 5.457684 5.460639 7.009449 2.658452 3.828803 3.827393 2.656142 2.499739 3.092979 3.093020 2.499840 1.782397 0.000000 5.428685 5.128598 4.267429 4.760318 2.202443 2.813730 3.526537 6.120249 6.468717 6.569275 6.594366 6.928029 7.497051 1.106512 7.238493 7.532776 8.619784 8.869147 9.363029 4.907299 4.493086 4.950543 5.650895 2.526102 2.613772 3.101023 3.786602 3.821756 7.111631 5.664481 6.300176 7.427288 7.312369 5.841959 6.232233 7.827191 7.994653 8.369564 0.000000 4.499630 4.634307 4.243285 4.242640 2.191951 2.826067 2.824970 5.286483 5.287002 6.185424 5.483374 5.482635 6.153549 1.107184 7.034031 7.034594 8.429224 8.429705 9.059268 4.923069 4.803748 4.804369 4.920908 3.097224 3.195444 2.572089 2.570177 3.194382 6.347574 5.103804 5.105368 6.348127 6.319397 4.657294 4.655715 6.318059 6.544651 7.110019 1.788120 0.000000 5.430781 5.129763 4.759807 4.269284 2.202629 3.526599 2.815254 6.469300 6.124486 6.570484 6.930242 6.597542 7.499855 1.106517 7.533476 7.240317 8.870037 8.621602 9.364425 5.650784 4.947951 4.495314 4.909193 2.525479 3.820900 3.787682 3.102168 2.615807 7.427898 6.298659 5.670471 7.116041 7.829278 6.235158 5.844550 7.315621 7.997584 8.372288 1.788657 1.788102 0.000000 3.470424 2.809097 2.640019 4.215619 5.191642 4.078134 5.255552 3.131652 4.518931 2.186407 4.605284 5.671456 5.522377 6.563506 1.094769 3.428082 2.158671 3.904844 3.430284 2.012919 2.822229 4.291384 4.810037 5.320994 4.440675 4.374611 5.535593 6.214061 2.790309 2.757325 5.097636 4.345467 4.824907 5.152334 6.164673 6.497555 6.550417 5.424405 6.842557 6.765487 7.390431 0.000000 3.475676 2.809964 4.214387 2.639679 5.191761 5.255356 4.079692 4.524837 3.139403 2.186521 5.678382 4.613032 5.530261 6.564502 3.428142 1.094765 3.904883 2.158605 3.430261 4.808513 4.287936 2.816701 2.015870 5.319871 6.213615 5.535384 4.378748 4.441783 4.351924 5.102566 2.762682 2.800460 6.503930 6.171933 5.158669 4.833365 6.558430 5.432377 7.390431 6.766725 6.844965 4.350418 0.000000 5.391331 4.771721 4.988946 5.973518 7.454340 6.495117 7.291705 5.008425 5.973509 3.460614 6.339954 7.151302 6.926304 8.905370 2.173625 3.906739 1.096329 3.431395 2.179412 4.478812 4.919012 5.885006 6.255895 7.453628 6.864143 6.806801 7.605017 8.123763 4.197686 4.923469 6.526307 5.357495 6.389484 7.135606 7.896929 7.729740 7.956176 6.450038 9.231264 9.140829 9.644251 2.472652 5.001193 0.000000 5.394656 4.772136 5.971905 4.989404 7.454290 7.290829 6.496667 5.977889 5.013318 3.460607 7.156396 6.346016 6.932605 8.905972 3.906693 2.173632 3.431392 1.096330 2.179411 6.253027 5.882272 4.915809 4.482273 7.452676 8.122558 7.603770 6.810474 6.865607 5.362604 6.530393 4.926049 4.204607 7.734266 7.902252 7.140499 6.396897 7.962793 6.456786 9.643648 9.141630 9.233396 5.001155 2.472529 4.343960 0.000000 6.160267 5.524323 6.291482 6.292732 8.389821 7.804915 7.806261 6.194825 6.194714 3.969702 7.456181 7.456502 7.559072 9.902570 3.446636 3.446673 2.184294 2.184298 1.095771 6.156290 6.150284 6.150350 6.159835 8.346035 8.410379 8.134764 8.137357 8.411918 5.324376 6.488744 6.487509 5.324592 7.711708 8.327486 8.327206 7.712933 8.601577 6.930934 10.438896 10.154975 10.440334 4.333641 4.333590 2.518848 2.518845 0.000000 C18H27N 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 0 230.19929999999988 AuxInfo=1/0/N:14,19,13,17,18,11,12,15,16,6,7,3,4,8,9,5,10,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,4.3,5.3,8.3,9.3,17.3/rA:46NCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s1;s1;s2;s8;s9;s11s12;s5;s10;s10;s15;s16;s17s18;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4624734 0.3051131 0.2332994 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= 14196 NPrTT= 70605 LenC2= 13201 LenP2D= 42540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.18D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 239 239 239 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.404575023164 -755.523916020090 -0.119340996926 -755.793930619095 -0.270014599005 -755.794963470388 -0.001032851293 -755.802065628162 -0.007102157774 -755.802347482829 -0.000281854666 -755.802362095730 -0.000014612901 -755.801978059998 0.000384035732 -755.801978402135 -0.000000342137 -755.801978934862 -0.000000532727 -755.801979238029 -0.000000303167 -755.801979285735 -0.000000047706 -755.801979286994 -0.000000001260 -755.801979287162 -0.000000000167 -755.801979287141 0.000000000021 -755.801979287 15 7.516156384870e+02 -4.805632698948e+03 1.772186079003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087223. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.11D+02 8.36D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 6.52D+01 1.87D+00. 138 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.07D-01 7.69D-02. 138 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.08D-05 7.71D-04. 64 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.40D-08 1.33D-05. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.69D-12 1.14D-07. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 8.54D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 620 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.793 7.612 168.900 0.002 -0.077 178.930 375.992 17.680 259.899 0.014 -0.243 347.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5061.500S 2017-11-20T18:05:47.000+01:00 -13.97996 -9.93494 -9.90514 -9.90509 -9.90434 -9.90031 -9.90022 -9.89964 -9.89639 -9.89637 -9.88833 -9.88461 -9.88455 -9.88407 -9.88371 -9.88367 -9.87723 -9.87717 -9.87236 -0.83150 -0.76897 -0.74491 -0.71077 -0.68277 -0.67576 -0.66623 -0.65583 -0.65486 -0.59943 -0.56206 -0.55990 -0.54004 -0.53797 -0.52275 -0.50272 -0.49059 -0.47477 -0.45620 -0.43370 -0.41260 -0.40354 -0.39459 -0.39314 -0.39050 -0.37629 -0.37311 -0.37298 -0.36804 -0.36342 -0.35741 -0.34552 -0.33790 -0.33441 -0.32638 -0.31888 -0.31418 -0.30062 -0.30061 -0.29645 -0.29360 -0.29046 -0.28064 -0.27562 -0.26879 -0.26540 -0.26081 -0.25539 -0.23973 -0.21928 -0.21519 -0.15426 -0.03235 -0.03155 0.06712 0.08222 0.09440 0.09618 0.09852 0.10043 0.10807 0.11015 0.12223 0.12616 0.13157 0.13269 0.13545 0.13733 0.13910 0.14028 0.14826 0.15067 0.15310 0.15780 0.16782 0.17213 0.17961 0.18289 0.18374 0.18617 0.19123 0.19390 0.20437 0.20747 0.20802 0.21198 0.21471 0.21918 0.22368 0.22742 0.22752 0.23806 0.24037 0.24225 0.24402 0.25221 0.25674 0.26439 0.28219 0.29038 0.29097 0.29542 0.29565 0.30067 0.30601 0.31476 0.32012 0.33169 0.33477 0.33564 0.34741 0.34770 0.35323 0.35736 0.37275 0.37392 0.38422 0.38550 0.38941 0.39644 0.40273 0.40989 0.41542 0.42441 0.42641 0.43050 0.43577 0.44268 0.44637 0.46665 0.47178 0.47779 0.48446 0.49512 0.49887 0.50402 0.51317 0.52219 0.53374 0.54495 0.55282 0.55489 0.57248 0.60278 0.61161 0.62119 0.63413 0.64279 0.65850 0.67808 0.67893 0.71225 0.72029 0.73605 0.78421 0.81051 0.83051 0.85051 0.87660 0.88562 0.89006 0.90834 0.92210 0.93883 0.94221 0.94862 0.96172 0.98129 0.99586 1.01471 1.01570 1.03355 1.03708 1.04064 1.06427 1.07497 1.07988 1.08900 1.10400 1.11352 1.11388 1.12609 1.13090 1.13497 1.14894 1.16739 1.18045 1.18996 1.20302 1.22183 1.23662 1.24355 1.26522 1.26594 1.28313 1.29705 1.33475 1.34026 1.40719 1.42724 1.47046 1.48684 1.49348 1.52934 1.53148 1.66036 22.35062 22.49850 22.52655 22.56181 22.57945 22.60268 22.62189 22.64130 22.64289 22.66567 22.67045 22.68530 22.69293 22.69891 22.71137 22.73215 22.75306 22.79253 31.61224 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.164798 0.348440 -0.547588 -0.547463 0.008543 -0.424829 -0.424889 -0.366495 -0.366070 0.425934 -0.405164 -0.405050 -0.403595 -0.748653 -0.350453 -0.351062 -0.279340 -0.278925 -0.245731 0.189329 0.220498 0.220475 0.189162 0.191457 0.182884 0.214261 0.214159 0.182859 0.197805 0.205643 0.205473 0.197608 0.189126 0.198924 0.198925 0.189131 0.212932 0.190973 0.210767 0.210458 0.210776 0.215973 0.216116 0.222334 0.222310 0.226828 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 N C C C C C C C C C C C C C C C C C C -0.164798 0.348440 -0.137761 -0.137826 0.200000 -0.027684 -0.027871 0.036953 0.037011 0.425934 -0.017113 -0.016993 0.000311 -0.116653 -0.134481 -0.134946 -0.057006 -0.056614 -0.018904 0.00000 -8.22481669e-02 1.23829419e-01 2.84771226e-04 2.31792716e+02 7.61190838e+00 1.68899676e+02 1.55583747e-03 -7.73525776e-02 1.78929898e+02 -8.1763 -0.0008 -0.0005 -0.0003 10.0806 12.4905 32.3819 54.4441 61.8390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6908 54.3778 61.8352 63.9088 129.8561 138.0663 150.2078 195.6155 209.3288 215.1897 239.4694 265.9046 284.1324 301.7833 312.4946 325.5929 377.7145 396.6320 404.5581 415.7677 439.7926 442.0855 453.9376 494.3356 500.7828 524.6918 576.3849 617.9645 632.3936 671.9359 705.0777 751.9693 776.5298 782.7853 803.8157 812.9326 850.1844 851.0865 855.3352 889.5267 897.6093 913.8479 922.2724 936.4273 938.5199 957.1874 962.9242 974.3941 979.1706 991.2619 992.2961 1018.5926 1031.4505 1032.4612 1054.1713 1070.3792 1074.9172 1083.7370 1094.4045 1095.7087 1119.6708 1138.6904 1147.5493 1152.5239 1155.6373 1171.7721 1179.4960 1179.9628 1203.9618 1225.1215 1250.4495 1259.5034 1261.4629 1269.9376 1271.2461 1293.9849 1309.7976 1315.0833 1315.1744 1331.1334 1335.4177 1339.6805 1345.6937 1347.7133 1348.4672 1358.9269 1369.1430 1374.9461 1377.2697 1386.8871 1432.3660 1445.5300 1449.5326 1455.0793 1459.6409 1466.0387 1466.7009 1473.9596 1477.0393 1479.8492 1480.0165 1483.2452 1499.1220 1584.3854 1607.2889 2859.3927 2865.9781 2937.0311 2965.0469 2967.4526 2971.7800 2975.8051 2979.6411 2980.2365 2989.1876 2994.5814 3030.5745 3030.6253 3036.4491 3038.4687 3048.5013 3049.3551 3055.2829 3061.0288 3061.3619 3061.9022 3064.3991 3118.3823 3126.6523 3145.2323 3151.8068 3163.4445 3.0691 3.5989 3.8888 3.2252 3.0010 2.9754 2.5222 2.6900 1.3045 1.4723 3.8780 5.2659 2.6271 3.4845 2.1217 2.0983 2.8274 2.0666 2.8190 1.7329 2.7140 2.9679 2.7837 2.1699 3.1499 2.3210 2.6474 6.3189 3.2449 3.9058 1.6249 2.6487 2.1465 1.5088 1.4782 2.5170 2.0947 1.2479 1.7300 2.4096 1.9865 1.9980 1.5506 1.5694 2.0733 1.3227 2.5625 1.3852 1.6722 5.7580 1.3134 1.7154 2.2221 2.3456 2.4906 1.6778 2.1205 1.5992 2.4154 1.5255 3.0435 2.2332 1.2998 1.4021 2.4960 1.1274 1.7977 2.9643 1.2282 1.7467 1.3188 1.6830 1.2699 1.1598 1.3226 1.3157 1.3507 1.3023 1.3840 1.2988 1.3430 1.4236 1.4996 1.4680 1.4294 1.5125 1.5082 4.8152 1.3386 1.2296 2.2530 1.0886 1.0897 1.0904 1.0885 1.0791 1.0926 1.0458 1.0618 1.0937 1.0781 2.0482 1.0913 5.7468 5.9810 1.0714 1.0701 1.0822 1.0359 1.0614 1.0594 1.0598 1.0593 1.0629 1.0658 1.0664 1.0970 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