Gaussian 09 GINC-KIMIK2030 CBGUSER 000216732 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.2273999999999 1 1 AuxInfo=1/0/N:7,8,22,20,21,16,15,18,19,14,12,5,6,3,4,13,9,17,11,10,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s10;s10;s11;s11;s12;s14s15;s13;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7391.inp" -scrdir="/scratch/" chk=000216732.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 000216732 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 3 4 7 8 5 6 9 5 23 24 6 25 26 27 28 29 30 31 32 33 34 35 36 10 37 38 11 12 13 14 15 39 17 40 41 16 42 16 43 44 18 19 20 45 21 46 22 47 22 48 49 1.5333 1.5329 1.5112 1.5147 1.494 1.4983 1.5056 1.5368 1.1121 1.1185 1.5376 1.1193 1.1122 1.1206 1.1136 1.1133 1.118 1.1125 1.1056 1.1045 1.107 1.1063 1.1065 1.508 1.1202 1.1135 1.4082 1.4054 1.5075 1.4051 1.3946 1.0912 1.5042 1.1172 1.1128 1.3953 1.0908 1.3991 1.0901 1.0911 1.4053 1.4037 1.396 1.091 1.3982 1.089 1.3998 1.0908 1.3977 1.0899 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 6 1 1 1 5 5 23 1 1 1 6 6 25 2 2 2 3 3 27 2 2 2 4 4 29 1 1 1 31 31 32 1 1 1 34 34 35 2 2 2 10 10 37 9 9 11 10 10 13 10 10 15 11 11 11 17 17 40 11 11 16 12 12 16 14 14 15 13 13 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 8 7 8 8 6 9 9 5 23 24 23 24 24 6 25 26 25 26 26 3 27 28 27 28 28 4 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 37 38 37 38 38 11 12 12 13 14 14 15 39 39 17 40 41 40 41 41 16 42 42 16 43 43 15 44 44 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 109.2948 110.3216 109.0721 110.5548 108.8633 108.701 109.1316 114.0416 110.1663 111.6245 109.8342 108.6535 110.3839 109.0165 107.206 111.937 108.5319 109.8606 108.778 110.4687 107.1186 108.379 108.6781 114.1116 108.2356 111.5556 105.6807 108.5934 113.875 108.4296 111.2609 108.2032 106.2864 111.5363 111.7571 111.906 106.5349 107.3084 107.5049 111.7576 111.8097 111.7453 107.1695 107.0475 107.0136 113.0506 105.2624 112.3847 109.0363 110.5208 106.1672 122.0388 118.3278 119.6213 122.2946 119.1882 118.4991 120.6901 119.4506 119.859 113.2673 110.347 109.5299 108.3089 111.4578 103.4792 120.7733 119.8381 119.385 119.7432 120.1899 120.0642 119.9763 119.9895 120.0318 120.2152 120.3482 119.4205 120.1847 119.7008 120.1031 120.1433 120.2039 119.6022 120.2491 119.8031 119.9319 120.2743 119.7107 119.9814 119.7252 119.9862 120.2305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 37 37 38 38 9 9 12 12 9 9 11 11 10 10 10 14 14 14 10 10 13 13 10 10 39 39 11 11 40 40 41 41 11 11 42 42 12 12 43 43 13 13 19 19 13 13 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 27 28 3 27 28 4 29 30 4 29 30 10 37 38 10 37 38 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 11 12 11 12 11 12 13 14 13 14 15 39 15 39 17 40 41 17 40 41 16 42 16 42 16 43 16 43 18 19 18 19 18 19 15 44 15 44 14 44 14 44 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 49 -53.3164 -176.0882 66.9331 68.4422 -54.3296 -171.3083 -172.2297 64.9984 -51.9802 52.7597 -67.3074 175.8741 -68.8582 171.0748 54.2563 171.8026 51.7356 -65.0829 -57.2388 61.9002 -177.466 63.7711 -177.0899 -56.4561 -176.7918 -57.6527 62.981 59.8831 -179.9807 -60.0524 -59.299 60.8372 -179.2345 -179.7873 -59.6511 60.2771 -64.6702 177.9172 60.2798 171.6664 54.2538 -63.3836 64.0417 -60.5195 -178.6027 -170.0295 65.4094 -52.6739 -36.9306 -155.8472 89.0325 -160.0333 81.0501 -34.0703 59.6895 177.3852 -66.7584 -177.8532 -60.1575 55.699 -60.3467 57.349 173.2054 -58.4331 67.6612 -175.933 61.4901 -172.4157 -56.0099 178.7971 -55.1086 61.2972 113.7306 -67.5423 -129.561 49.1661 -13.2238 165.5033 1.3231 179.7505 -177.388 1.0394 -179.6092 0.1895 -0.8504 178.9483 -74.5516 163.8363 50.5502 107.0106 -14.6015 -127.8876 -0.5685 -179.8778 177.9189 -1.3904 0.1693 179.5686 -179.6285 -0.2293 -54.6343 126.8371 68.114 -110.4146 -178.6906 2.7808 -0.1103 -179.5559 179.2021 -0.2435 0.3132 179.7585 -179.0869 0.3585 -178.3724 0.4008 0.1698 178.943 178.1985 0.7927 -0.3417 -177.7476 -0.2186 178.332 -178.9868 -0.4362 0.5643 -177.3255 177.9858 0.0959 0.4364 177.6725 -178.1123 -0.8761 -0.6091 -177.8385 177.275 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 294 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 15936 LenP2D= 50768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.36D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00228 0.00330 0.00480 0.00492 0.00669 0.00834 0.00960 0.01001 0.01440 0.01505 0.01611 0.01976 0.02053 0.02068 0.02079 0.02082 0.02093 0.02104 0.02109 0.02113 0.02115 0.02121 0.02126 0.02131 0.02141 0.02162 0.03068 0.03246 0.03819 0.04220 0.04348 0.04489 0.04736 0.04963 0.05057 0.05119 0.05482 0.05690 0.05750 0.05762 0.05780 0.05857 0.06239 0.06392 0.06507 0.06833 0.07414 0.08119 0.08231 0.08595 0.08785 0.09083 0.09338 0.09955 0.10267 0.12180 0.13090 0.13920 0.14154 0.14635 0.15129 0.15164 0.15957 0.15986 0.15988 0.15992 0.15997 0.15997 0.15998 0.15999 0.16000 0.16001 0.16003 0.16009 0.16035 0.16325 0.17966 0.19070 0.21995 0.21999 0.22000 0.22294 0.22958 0.23434 0.24207 0.24436 0.24908 0.25695 0.25766 0.27495 0.28254 0.28535 0.30258 0.30675 0.31166 0.31427 0.31532 0.31569 0.31658 0.31742 0.31761 0.31801 0.31868 0.31911 0.32053 0.32204 0.32299 0.32329 0.32351 0.32370 0.32666 0.32865 0.32952 0.32988 0.33055 0.33160 0.33255 0.34055 0.34683 0.34690 0.34707 0.34720 0.34762 0.34813 0.34863 0.34954 0.35037 0.39722 0.41396 0.41537 0.41593 0.44132 0.45008 0.45290 0.45753 0.45816 0.45895 0.46192 0.47715 0.67629 RFO step: Lambda=-4.65447378D-08. 1 2 0.00041244 0.00000009 0.00000007 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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1.84974 1.87028 1.91106 1.95400 1.91645 1.91627 1.89715 1.97520 1.87328 1.94479 1.85278 1.92375 1.97164 1.90587 1.93558 1.86479 1.85777 1.92250 1.89617 1.89836 1.90877 1.91945 1.91843 1.90545 1.90661 1.90420 1.91632 1.91491 1.91622 1.96549 1.85090 1.93034 1.90940 1.93300 1.87040 2.13747 2.06003 2.08519 2.14496 2.06755 2.07067 2.11872 2.07068 2.09377 1.99983 1.88313 1.93397 1.89201 1.90392 1.84394 2.12403 2.07539 2.08373 2.08310 2.09947 2.10049 2.08773 2.09518 2.10022 2.10588 2.10965 2.06740 2.10897 2.08332 2.09086 2.11121 2.08483 2.08670 2.09877 2.09095 2.09319 2.09568 2.09147 2.09558 2.08432 2.09884 2.09938 -0.91868 -3.06263 1.17404 1.20852 -0.93543 -2.98195 -2.98701 1.15222 -0.89430 0.90522 -1.18019 3.05725 -1.21858 2.97920 0.93345 2.97532 0.88991 -1.15584 -1.01660 1.07382 -3.12146 1.08274 -3.11003 -1.02212 -3.10854 -1.01813 1.06978 1.03796 3.13370 -1.05462 -1.02297 1.07277 -3.11555 -3.13664 -1.04090 1.05397 -1.07804 -3.12239 1.10705 2.97668 0.93233 -1.12142 1.06641 -1.10972 3.10988 -2.96924 1.13782 -0.92577 -0.98115 -3.06893 1.19207 3.08485 0.99707 -1.02511 1.01493 3.07416 -1.18751 3.10982 -1.11414 0.90737 -1.03708 1.02215 3.04366 -0.99246 1.20419 -3.06128 1.05674 -3.02980 -1.01208 -3.09676 -0.90011 1.11761 2.14223 -1.03330 -2.08742 1.02023 -0.02953 3.07812 -0.03514 3.10469 3.14087 -0.00249 -3.11428 0.02272 -0.00558 3.13142 -1.23022 2.94401 0.93318 1.91314 -0.19581 -2.20664 0.00727 -3.12446 -3.13601 0.01544 0.00894 3.13367 -3.12800 -0.00327 -0.89051 2.27579 1.21353 -1.90334 -3.06984 0.09647 -0.00399 -3.13534 3.12770 -0.00365 -0.00414 3.12718 -3.12885 0.00247 -3.12027 0.01181 -0.00280 3.12927 3.12023 0.01066 0.00282 -3.10675 -0.00234 3.11394 -3.13438 -0.01810 0.00230 -3.10687 3.11184 0.00267 0.00747 3.11065 -3.10877 -0.00560 -0.00744 -3.11061 3.10166 -0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.001748 0.000412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.831361e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 3 4 7 8 5 6 9 5 23 24 6 25 26 27 28 29 30 31 32 33 34 35 36 10 37 38 11 12 13 14 15 39 17 40 41 16 42 16 43 44 18 19 20 45 21 46 22 47 22 48 49 1.5519 1.5486 1.5266 1.5245 1.4785 1.4744 1.4999 1.5294 1.1034 1.1032 1.5338 1.1028 1.1035 1.1036 1.115 1.1195 1.1057 1.0979 1.1009 1.1011 1.1006 1.1013 1.1011 1.5242 1.1076 1.1113 1.4278 1.4185 1.532 1.4197 1.4105 1.0966 1.5322 1.1069 1.1065 1.4114 1.0967 1.4134 1.0951 1.0951 1.4196 1.4186 1.413 1.0966 1.4155 1.0976 1.4165 1.096 1.4147 1.0962 1.0958 -DE/DX = 0.0|-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 = 0.0|-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 3 3 3 4 4 7 5 5 6 1 1 1 5 5 23 1 1 1 6 6 25 2 2 2 3 3 27 2 2 2 4 4 29 1 1 1 31 31 32 1 1 1 34 34 35 2 2 2 10 10 37 9 9 11 10 10 13 10 10 15 11 11 11 17 17 40 11 11 16 12 12 16 14 14 15 13 13 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 8 7 8 8 6 9 9 5 23 24 23 24 24 6 25 26 25 26 26 3 27 28 27 28 28 4 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 37 38 37 38 38 11 12 12 13 14 14 15 39 39 17 40 41 40 41 41 16 42 42 16 43 43 15 44 44 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 108.2927 110.6732 109.1359 110.9953 108.9807 108.7282 110.8393 114.1123 112.0977 112.018 106.9358 105.995 111.8145 109.9418 109.9341 112.2451 105.9833 107.1621 109.4921 111.9544 109.8045 109.7943 108.7026 113.1718 107.3272 111.4269 106.1558 110.2255 112.9627 109.1981 110.9018 106.8454 106.4421 110.1485 108.6424 108.7685 109.366 109.9755 109.9195 109.1745 109.2403 109.1017 109.797 109.7162 109.7924 112.6189 106.0509 110.5961 109.3957 110.7532 107.1676 122.4591 118.0382 119.474 122.8919 118.4633 118.6446 121.3922 118.6425 119.9648 114.5845 107.8989 110.8043 108.4028 109.0829 105.6536 121.6967 118.912 119.3889 119.3525 120.2887 120.3517 119.6187 120.0424 120.3362 120.6612 120.8696 118.4545 120.8334 119.3655 119.7989 120.963 119.4532 119.559 120.2513 119.8027 119.9303 120.0737 119.8314 120.069 119.4226 120.255 120.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 37 37 38 38 9 9 12 12 9 9 11 11 10 10 10 14 14 14 10 10 13 13 10 10 39 39 11 11 40 40 41 41 11 11 42 42 12 12 43 43 13 13 19 19 13 13 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 27 28 3 27 28 4 29 30 4 29 30 10 37 38 10 37 38 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 11 12 11 12 11 12 13 14 13 14 15 39 15 39 17 40 41 17 40 41 16 42 16 42 16 43 16 43 18 19 18 19 18 19 15 44 15 44 14 44 14 44 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 -52.6474 -175.4774 67.2622 69.2277 -53.6023 -170.8627 -171.1568 66.0132 -51.2471 51.8676 -67.615 175.1708 -69.8097 170.7077 53.4935 170.4754 50.9928 -66.2214 -58.2192 61.5533 -178.8167 62.055 -178.1725 -58.5425 -178.0794 -58.307 61.323 59.4858 179.563 -60.4094 -58.5925 61.4847 -178.4877 -179.7026 -59.6255 60.4021 -61.7695 -178.9 63.4262 170.5419 53.4114 -64.2624 61.0926 -63.5907 178.1773 -170.1278 65.1889 -53.0431 -56.2152 -175.834 68.3022 176.7444 57.1256 -58.7382 58.1649 176.1524 -68.027 178.1858 -63.8266 51.9939 -59.4102 58.5773 174.3979 -56.8575 68.9992 -175.3935 60.5529 -173.5903 -57.983 -177.4284 -51.5717 64.0356 122.7471 -59.2107 -119.5917 58.4504 -1.6839 176.3583 -2.0115 177.874 179.9734 -0.1411 -178.4254 1.311 -0.3229 179.4135 -70.4818 168.682 53.4659 109.633 -11.2032 -126.4193 0.4168 -179.016 -179.6928 0.8744 0.5158 179.5524 -179.2172 -0.1806 -51.031 130.3836 69.527 -109.0584 -175.8908 5.5238 -0.2281 -179.64 179.202 -0.21 -0.239 179.1712 -179.2749 0.1352 -178.7741 0.6882 -0.1551 179.3071 178.775 0.5943 0.159 -178.0217 -0.1372 178.4163 -179.5971 -1.0437 0.1295 -178.0185 178.3083 0.1602 0.4259 178.2287 -178.1257 -0.3229 -0.4215 -178.2236 177.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:7,8,22,20,21,16,15,18,19,14,12,5,6,3,4,13,9,17,11,10,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s10;s10;s11;s11;s12;s14s15;s13;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936327 0.000000 1.533298 2.457988 0.000000 1.532858 2.465395 2.500778 0.000000 2.539612 1.493987 1.536829 2.908037 0.000000 2.544605 1.498253 2.909142 1.537628 2.438024 0.000000 1.511202 3.688031 2.498832 2.502002 3.073990 3.088546 0.000000 1.514728 4.251790 2.482582 2.478996 3.856866 3.857523 2.458865 0.000000 4.385458 1.505613 3.834601 3.803495 2.516277 2.463124 4.908289 5.748253 0.000000 5.216388 2.513709 4.267017 4.973550 2.841758 3.794355 5.706690 6.535852 1.507959 0.000000 5.991973 3.573058 5.044228 5.919365 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3.287982 3.448354 2.614544 4.062079 4.392500 5.411877 4.271189 6.146741 6.153213 5.188567 6.068071 5.683426 5.438753 6.033027 5.569022 6.153064 5.927835 1.806776 0.000000 2.134247 2.719526 2.752842 1.102843 3.299992 2.167373 3.448826 2.606118 4.055731 5.041432 6.312796 5.055322 6.887129 7.342939 6.304315 7.351446 6.595255 6.851935 6.555000 7.062876 6.775473 7.024295 3.748513 2.529000 0.000000 2.150478 3.438455 3.457639 1.103547 3.898486 2.199052 2.686515 2.753432 4.651183 5.931416 7.040171 6.308027 7.244682 8.252152 7.640995 8.523641 6.732833 7.121797 6.308879 7.118944 6.304150 6.719519 4.269170 3.750354 1.805207 0.000000 3.486763 2.109516 2.135961 3.892728 1.103578 3.380265 4.099396 4.631696 2.690588 2.559997 3.165956 2.977176 3.812843 3.958876 3.819320 4.245195 3.394162 3.150737 4.084475 3.675863 4.505614 4.326267 2.520197 2.457327 4.089518 4.931985 0.000000 2.893589 2.174023 2.197329 3.379703 1.115006 2.765435 2.869383 4.308675 2.847245 3.430317 3.864119 4.310792 3.837903 4.984003 5.338926 5.626436 2.923337 2.964645 2.975708 3.072865 3.085274 3.132146 2.514851 3.105680 4.037587 4.184115 1.773667 0.000000 2.901926 2.171376 3.385616 2.197901 2.764793 1.119471 2.890492 4.315018 2.814080 4.237317 5.072431 5.096402 4.961398 6.427059 6.448325 7.021399 4.485471 5.177909 3.957930 5.394338 4.235354 4.965685 4.195117 4.035272 3.103341 2.512602 3.767967 2.631518 0.000000 3.486303 2.113925 3.887568 2.134953 3.387064 1.105746 4.116649 4.624071 2.654721 4.070888 5.241038 4.556836 5.529053 6.495719 5.966022 6.810578 5.496977 6.236803 5.269507 6.713089 5.824699 6.525780 4.930257 4.070256 2.443832 2.521385 4.207448 3.777366 1.782309 0.000000 2.165805 3.319188 2.758618 2.793914 2.758483 2.808372 1.097926 3.442954 4.309044 5.344472 5.921587 6.168798 5.685185 7.135271 7.339460 7.768441 4.642403 4.796983 4.044806 4.414903 3.581466 3.790610 2.991171 3.781401 3.807710 3.046039 3.753571 2.200516 2.267705 3.817399 0.000000 2.148757 4.445613 2.764253 3.480644 3.532010 4.112634 1.100938 2.682841 5.665283 6.473636 7.058526 7.063939 6.981597 8.095208 8.097075 8.570466 5.830618 5.576621 5.424719 4.892855 4.718178 4.412183 2.450231 3.696099 4.260122 3.691278 4.337220 3.211382 3.890256 5.142702 1.794200 0.000000 2.150489 4.419796 3.481518 2.745328 4.081989 3.512592 1.101075 2.710223 5.623475 6.765963 7.533367 7.393953 7.413430 8.736464 8.614527 9.226580 6.435889 6.557470 5.794524 6.083414 5.249620 5.406334 3.699030 4.266137 3.684087 2.432340 5.115302 3.847136 3.183676 4.317209 1.801048 1.802895 0.000000 2.153435 4.322100 2.723405 2.710858 4.093851 4.084987 3.438379 1.100554 5.808243 6.491137 7.609615 6.366618 8.209554 8.456993 7.365338 8.359666 7.628499 7.466089 7.655815 7.338131 7.531920 7.368183 3.123860 2.360880 2.343044 3.112378 4.707893 4.766001 4.763239 4.684406 4.286934 3.694027 3.712147 0.000000 2.154837 4.918064 3.467143 2.736597 4.691851 4.205500 2.702563 1.101301 6.377986 7.340264 8.374744 7.510796 8.680793 9.402148 8.643886 9.531780 7.911314 7.860180 7.614694 7.523562 7.266019 7.213816 3.747376 3.636912 2.939642 2.528128 5.556223 5.012695 4.526552 4.825104 3.719972 3.019062 2.464976 1.801414 0.000000 2.152933 4.908884 2.730329 3.460982 4.192982 4.691876 2.706917 1.101135 6.377280 7.032229 7.909742 7.148215 8.275048 8.768852 8.090454 8.858777 7.391709 7.030749 7.304626 6.573520 6.866232 6.480925 2.517355 2.933374 3.623873 3.750966 4.818418 4.515353 5.023227 5.548623 3.705708 2.440052 3.067457 1.800385 1.801839 0.000000 4.914809 2.096483 4.547419 3.997943 3.410000 2.644616 5.556960 6.194309 1.107631 2.161299 3.294312 2.799553 3.831229 4.468890 4.133825 4.815445 4.381772 5.266751 4.628141 6.190274 5.657941 6.364038 5.502976 4.633140 4.097691 4.718061 3.668334 3.837666 3.114177 2.351059 4.990358 6.394141 6.090471 6.130601 6.695705 6.935512 0.000000 4.700230 2.158099 4.266044 4.192420 2.844168 2.730154 4.894812 6.174502 1.111296 2.181385 2.689536 3.453262 2.572734 4.100369 4.643887 4.900355 2.762901 3.812185 2.843906 4.670015 3.920452 4.718805 4.997447 4.739467 4.677921 4.885194 3.150847 2.745602 2.612283 2.988539 4.066694 5.613659 5.532671 6.391488 6.701657 6.731213 1.785630 0.000000 5.255483 2.860585 4.326195 4.740772 3.600038 4.054634 6.357520 6.154786 2.688094 2.169267 3.445013 1.096570 4.765775 3.898869 2.176457 3.433477 5.354540 5.641834 6.137587 6.615427 7.046170 7.261031 5.155610 3.857889 4.325998 5.738959 3.239479 4.516081 4.916329 4.071040 6.104167 6.932871 7.101778 5.720511 6.941121 6.732814 2.700037 3.769913 0.000000 7.580328 5.256051 6.634763 7.545523 5.155692 6.247332 7.577080 9.001445 4.141961 3.468803 2.148110 4.600537 1.106855 2.569749 4.815100 3.978138 2.154924 2.913141 3.198487 4.219182 4.424499 4.840440 6.912259 7.106163 7.972824 8.344498 4.702217 4.807371 6.043856 6.620729 6.662904 7.897913 8.422274 9.230610 9.727026 9.236096 4.828649 3.655706 5.575336 0.000000 6.712556 4.229364 6.045839 6.397825 4.519675 4.962381 6.715242 8.198564 2.959129 2.884903 2.185276 4.228965 1.106496 3.307795 4.908212 4.535203 2.163486 3.462044 2.629721 4.626341 4.043039 4.863530 6.546343 6.543896 6.877266 7.086183 4.401698 4.187813 4.693639 5.177395 5.761872 7.250440 7.419819 8.444323 8.791569 8.608398 3.473148 2.240971 4.978839 1.763626 0.000000 8.143017 5.745409 6.898730 8.175342 5.589674 7.052881 8.487999 9.383247 4.755437 3.438830 2.173412 3.898948 2.711764 1.096652 3.432673 2.171106 3.720737 3.790399 5.067705 5.150610 6.156568 6.196378 7.137061 7.066003 8.328927 9.140317 4.764425 5.627452 7.186725 7.408289 7.768844 8.724142 9.446379 9.384339 10.264423 9.563088 5.383528 4.798071 4.995400 2.278354 3.535137 0.000000 7.291863 5.089214 6.048494 7.076159 5.355645 6.442972 8.354319 8.065994 4.701853 3.456757 3.951003 2.178698 5.481890 3.437414 1.095086 2.182042 6.288526 6.263021 7.437336 7.373132 8.398118 8.372180 6.571308 5.510181 6.633078 8.127327 4.548733 6.168911 7.207588 6.555322 8.087931 8.715865 9.232212 7.561965 8.989102 8.422204 4.873258 5.599588 2.510503 5.885712 5.983287 4.340789 0.000000 8.520944 6.193573 7.147861 8.506793 6.151821 7.630585 9.254457 9.502085 5.459683 3.937309 3.459483 3.434091 4.716067 2.176855 2.181871 1.095079 5.655984 5.509328 7.011785 6.752233 8.030526 7.922390 7.443861 6.928046 8.335655 9.564635 5.177210 6.607983 8.106035 7.887385 8.772459 9.487493 10.231616 9.221778 10.466926 9.701891 5.884631 5.976701 4.344504 4.639238 5.433655 2.497789 2.519894 0.000000 6.268365 4.806512 5.034974 6.796943 3.927577 5.965112 6.276024 7.466709 4.478012 3.741955 2.885807 4.546274 2.762657 3.087036 4.677625 4.032710 2.178222 1.096580 3.433167 2.176935 3.919966 3.445136 4.904488 5.547254 7.197004 7.708289 3.203703 3.586139 5.886276 6.727025 5.597678 6.236998 7.306951 7.733063 8.349157 7.397966 5.520951 4.309725 5.415188 2.911852 3.823580 3.088132 5.609455 4.630368 0.000000 6.029980 4.432160 5.752339 5.905719 4.426621 4.623606 5.516751 7.540726 3.762448 4.376162 4.017106 5.785849 2.767919 5.257548 6.703411 6.478697 2.179082 3.434734 1.097630 3.917243 2.177449 3.443011 6.105537 6.568816 6.707944 6.344056 4.736435 3.618925 3.869576 5.065512 4.432141 6.008546 6.068223 8.076131 7.952948 7.873425 4.404171 2.683897 6.319015 3.399375 2.368530 5.448109 7.764721 7.416870 4.342044 0.000000 5.997918 5.723921 5.009533 6.974425 4.432499 6.519632 5.561412 6.997491 5.918589 5.668280 5.146176 6.478932 4.740631 5.562392 6.808791 6.387630 3.452384 2.176463 3.915652 1.095959 3.439040 2.181041 4.424918 5.787794 7.564154 7.716980 4.088869 3.755800 6.230949 7.506022 5.021559 5.134572 6.553135 7.529633 7.796101 6.628078 7.023962 5.615085 7.114195 4.993887 5.594233 5.573289 7.642355 6.962547 2.502708 5.012721 0.000000 5.735214 5.403053 5.720061 6.094837 4.871401 5.306327 4.673764 7.063516 5.389566 6.101114 5.855202 7.396782 4.744995 7.004979 8.328887 8.155532 3.454756 3.919191 2.179188 3.440375 1.096171 2.181078 5.719008 6.763451 7.086897 6.339013 5.369014 3.778427 4.361384 6.048430 3.663130 4.842606 5.120344 7.869078 7.356094 7.143327 6.175973 4.482232 7.817346 5.297342 4.720432 7.159554 9.336580 9.059142 5.015630 2.502255 4.348103 0.000000 5.712850 5.982496 5.355488 6.633372 4.874741 6.224183 4.691940 6.770384 6.290581 6.619679 6.291501 7.685731 5.481652 7.131962 8.379093 8.128532 3.949762 3.446807 3.446375 2.184397 2.183095 1.095801 4.877787 6.393879 7.503977 7.056359 5.098015 3.845082 5.564599 7.208798 4.019674 4.298654 5.402394 7.586935 7.263259 6.470422 7.295126 5.687197 8.157509 5.907934 5.938749 7.218755 9.292808 8.886121 4.350129 4.348859 2.515498 2.516593 0.000000 0.3530709 0.2308221 0.1671378 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= 271 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 15787 LenP2D= 49821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.75D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 269 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -886.036679136688 -886.145434263493 -0.108755126805 -886.343815028033 -0.198380764541 -886.351456280457 -0.007641252424 -886.357685006710 -0.006228726253 -886.357844345553 -0.000159338843 -886.357894710065 -0.000050364512 -886.357896611204 -0.000001901139 -886.357984023540 -0.000087412336 -886.357984771405 -0.000000747865 -886.357984517652 0.000000253754 -886.357984977006 -0.000000459354 -886.357984984440 -0.000000007434 -886.357984985076 -0.000000000636 -886.357984985169 -0.000000000093 -886.357984985219 -0.000000000050 -886.357984985 16 8.821226317140e+02 -5.810704489101e+03 2.155320313861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58147670e+00 1.09018568e+00 7.32903775e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011016697 0.003523975 0.004960324 -0.003019412 0.016739689 -0.001026087 -0.011759515 -0.015272847 0.009929027 0.005655285 -0.010639205 -0.017487219 -0.000104210 -0.006540688 0.003810039 0.002540289 -0.013247076 0.000118720 -0.014377239 0.018892190 -0.003579374 0.018736477 -0.001236457 0.009476004 0.004528398 -0.009852870 -0.013418654 0.006337507 -0.000766958 -0.005774688 -0.008730681 0.002447508 -0.001488984 0.006372662 -0.002921725 -0.001196163 -0.013817587 -0.000261804 -0.014414744 -0.005301265 0.002020991 0.001535093 0.001458275 -0.010933336 0.006455694 -0.008668507 -0.005400781 0.008794040 -0.002725419 -0.001919260 -0.006919076 -0.005544614 -0.003962085 0.003040479 -0.001010719 -0.000056733 -0.004199181 -0.001150541 0.002422248 0.012828676 0.006849478 0.007907900 -0.008021263 0.004212109 0.010086839 0.004994574 0.003945133 0.003319238 -0.006225480 -0.000095066 0.009268030 -0.005089166 -0.005719600 0.008415030 0.004590715 -0.002683723 0.001084749 0.007370792 0.008172749 0.006100073 -0.004561352 0.002395469 -0.001987116 -0.000519841 -0.002709399 0.000045014 0.001143367 0.000986156 0.002627401 0.007398182 0.007978931 -0.004029305 0.002972851 0.002489535 -0.006788417 0.000563673 0.003386858 -0.006166631 -0.000314234 -0.006206410 0.000794086 -0.003150340 -0.005943302 0.000098416 -0.003104699 -0.006161719 0.000065942 -0.003265719 -0.002456764 0.005383482 0.003323972 0.003250528 0.000329259 0.003865849 0.003153169 -0.001517099 -0.001263656 0.005221331 -0.003608754 0.002941947 0.001508032 0.003707338 0.003422298 -0.003110778 0.002032484 -0.000823855 0.000450798 -0.003113440 0.001467534 -0.002025028 -0.001292028 0.001574879 -0.001366478 -0.002158476 0.001817359 -0.000356432 -0.001819726 -0.005003346 -0.000277250 0.000941862 0.003274249 0.002343890 0.003008543 -0.002615661 0.002331903 0.004230527 0.001792446 0.018892190 0.006246272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.370948654747 -886.370966186336 -0.000017531589 -886.370966125394 0.000000060942 -886.370966285713 -0.000000160319 -886.370966305308 -0.000000019595 -886.370966307891 -0.000000002583 -886.370966307935 -0.000000000044 -886.370966307993 -0.000000000058 -886.370966308 8 8.816233033184e+02 -5.723844630368e+03 2.112370673520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.274900 -14.121226 -10.098712 -10.095580 -10.093705 -10.091787 -10.065528 -10.052537 -10.031511 -10.009181 -10.005346 -10.004276 -10.000576 -9.999212 -9.998913 -9.998025 -9.994597 -9.994214 -9.990102 -9.988850 -9.988545 -9.987663 -1.078149 -0.974129 -0.876390 -0.865155 -0.856871 -0.836834 -0.828676 -0.804544 -0.784871 -0.766737 -0.760906 -0.745538 -0.741907 -0.710763 -0.695846 -0.655763 -0.638206 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22.329162 22.414576 22.424495 22.426829 22.454262 22.463315 22.467481 22.484924 22.500507 22.545198 22.549495 22.555174 22.583371 22.592509 22.611832 22.627765 22.682813 22.709368 31.296182 31.424295 22.050020 22.048696 15.956733 15.955932 15.956541 15.955803 15.956899 15.955966 15.956708 15.955685 15.955244 15.954143 15.955819 15.955744 15.956174 15.954805 15.954264 15.955494 15.954096 15.955271 15.955849 15.954512 1.761428 1.733758 1.455481 1.486174 1.458999 1.499449 1.424304 1.491887 1.568597 1.601288 1.637539 1.528284 1.505967 1.567055 1.531231 1.347133 1.424008 1.327096 1.438638 1.315887 1.260120 1.389649 1.339487 1.102776 1.136966 1.025092 1.146715 1.072706 1.120116 1.243391 1.204084 1.199030 1.143036 1.268087 1.302572 1.325201 1.279828 1.337132 1.235284 1.189616 1.236037 1.232839 1.226890 1.270484 1.436613 1.378403 1.273142 1.118088 1.111437 1.322509 1.312557 1.385035 1.492596 1.126459 1.190503 1.185670 1.228919 1.647985 1.460451 1.367090 1.423908 1.575992 1.457842 1.584370 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2.350227 2.575233 2.198847 2.422432 2.397468 2.453495 2.708778 2.814507 3.002594 2.908935 2.900973 2.894186 2.723681 2.834646 2.933559 2.890344 2.933681 2.816488 2.830358 2.705508 2.787824 2.846132 2.958207 2.865479 2.853460 2.934875 2.825345 2.891598 2.864622 2.721744 2.753915 2.740257 2.701345 2.683357 2.719585 2.654445 2.600171 2.736811 2.654920 2.767076 2.660731 2.712903 2.897532 2.780314 2.881685 2.896827 2.811320 2.898380 2.782671 2.910770 2.946486 3.795344 3.073429 3.261977 3.908643 57.407790 57.405643 57.391326 57.405209 57.404817 57.401012 57.411472 57.407759 57.409269 57.382661 57.403892 57.393856 57.397661 57.399541 57.393132 57.397647 57.384889 57.402313 57.381171 57.386134 80.070202 80.072083 8.816233033184D+02 PT7242.500S 2017-11-22T01:39:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.061490 -0.069234 -0.384984 -0.366806 -0.406461 -0.415115 -0.592025 -0.570838 -0.556760 0.287416 0.383208 -0.368994 -0.838276 -0.429826 -0.252416 -0.238005 0.552714 -0.385944 -0.479990 -0.247557 -0.268464 -0.267705 0.260679 0.271990 0.272296 0.258701 0.279434 0.252530 0.238738 0.261587 0.304926 0.262020 0.261988 0.272546 0.268156 0.269116 0.248149 0.220255 0.260148 0.264289 0.231993 0.256187 0.246824 0.246457 0.260324 0.259934 0.247009 0.251449 0.249824 1.00000 -10.09179 -10.06553 -10.05254 -10.03151 -10.00918 -10.00535 -10.00428 -10.00058 -9.99921 -9.99891 -9.99803 -9.99460 -9.99421 -9.99010 -9.98885 -9.98855 -9.98766 -1.07815 -0.97413 -0.87639 -0.86515 -0.85687 -0.83683 -0.82868 -0.80454 -0.78487 -0.76674 -0.76091 -0.74554 -0.74191 -0.71076 -0.69585 -0.65576 -0.63821 -0.63131 -0.62749 -0.61989 -0.60689 -0.60137 -0.59573 -0.57000 -0.56456 -0.55142 -0.54469 -0.53348 -0.52675 -0.51927 -0.51467 -0.51301 -0.50763 -0.50552 -0.50077 -0.49544 -0.48572 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.2829 2.3260 1.6358 13.5839 -59.7202 -114.5284 -114.7698 13.3783 4.7422 -0.7878 36.6193 -18.1889 -18.4303 13.3783 4.7422 -0.7878 195.2779 5.1028 4.3966 11.6207 11.4625 45.3431 7.4873 10.3459 27.0876 18.0005 -3506.8422 -3151.0184 -920.9588 -88.3397 30.1796 -215.3043 -81.7786 -66.4789 28.9015 -1317.0577 -853.0374 -676.7302 -20.9717 -86.1574 -112.8840 0 -886.3709663 8.28E-9 1.155E-5 27.2255193,-13.5230322,-13.702487,9.9464431,3.5256857,-0.5857462 C01 [X(C20H27N2)] 4.8194132 0.8959448 0.6532535 @ -0.000014050 -0.000008940 0.000001476 0.000021091 -0.000041781 0.000023573 -0.000002503 0.000008730 0.000022759 0.000018685 -0.000013397 -0.000006123 -0.000024526 0.000036288 0.000048048 0.000016012 0.000019527 -0.000025229 -0.000004913 0.000008872 -0.000008428 0.000008433 -0.000003723 0.000008067 -0.000035354 -0.000001061 -0.000021997 0.000020529 0.000003041 -0.000020407 -0.000023241 0.000008184 -0.000012462 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0.000003035 -0.000004546 0.000003819 -0.000001793 0.000003374 -0.000005539 -0.000008806 -0.000006560 0.000003399 0.000000038 0.000000402 -0.000000228 -0.000010528 -0.000008651 -0.000006158 -0.000006047 -0.000000173 -0.000007067 -0.000003858 -0.000008304 0.000004767 -0.000003667 -0.000006945 0.000005331 -0.000003556 -0.000004376 -0.000001855 0.000000006 0.000001336 0.000006614 0.000000900 0.000002085 0.000001656 0.000003220 268.2273999999999 AuxInfo=1/0/N:7,8,22,20,21,16,15,18,19,14,12,5,6,3,4,13,9,17,11,10,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s10;s10;s11;s11;s12;s14s15;s13;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216732 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H27N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2273999999999 1 1 AuxInfo=1/0/N:7,8,22,20,21,16,15,18,19,14,12,5,6,3,4,13,9,17,11,10,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s10;s10;s11;s11;s12;s14s15;s13;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25138.inp" -scrdir="/scratch/" chk=000216732-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 000216732 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000355 0.000075 0.042989 0.011424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.966449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.4796987819 274 636 274 80 80 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:7,8,22,20,21,16,15,18,19,14,12,5,6,3,4,13,9,17,11,10,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s10;s10;s11;s11;s12;s14s15;s13;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952232 0.000000 1.551929 2.460965 0.000000 1.548609 2.467750 2.513036 0.000000 2.554843 1.478451 1.529405 2.908911 0.000000 2.559093 1.474383 2.906629 1.533758 2.431161 0.000000 1.526622 3.711794 2.532172 2.534337 3.116441 3.132437 0.000000 1.524456 4.276415 2.506700 2.501570 3.874385 3.875681 2.479722 0.000000 4.403128 1.499901 3.826123 3.813476 2.499472 2.467252 4.941927 5.770463 0.000000 5.305511 2.516201 4.324240 4.972782 2.987560 3.828437 5.937375 6.570020 1.524169 0.000000 6.256043 3.659827 5.187492 6.111015 3.756721 4.910929 6.647859 7.578598 2.587961 1.427780 0.000000 5.639883 3.061128 4.553197 5.286277 3.560738 4.416869 6.562436 6.675408 2.523426 1.418471 2.458372 0.000000 6.541997 4.173107 5.662216 6.448841 4.153331 5.140603 6.586058 7.980791 3.078079 2.600230 1.531978 3.886468 0.000000 7.310074 4.821896 6.072480 7.263648 4.783683 6.174575 7.791735 8.522165 3.867867 2.446700 1.419723 2.802377 2.539259 0.000000 6.793272 4.395544 5.545867 6.590680 4.637550 5.795749 7.717501 7.733499 3.838293 2.466950 2.855964 1.410481 4.386883 2.441646 0.000000 7.553682 5.129543 6.237189 7.479725 5.162513 6.554968 8.274021 8.600525 4.364784 2.842296 2.472490 2.437574 3.855336 1.411368 1.413444 0.000000 5.797190 4.034428 4.980914 5.990599 3.581448 4.853610 5.577006 7.230743 3.415759 3.306723 2.578347 4.600035 1.532238 3.575339 5.223446 4.800950 0.000000 5.781875 4.472965 4.745628 6.303994 3.582447 5.432703 5.578454 7.068998 4.197715 3.833779 3.108835 4.868416 2.565478 3.721523 5.278848 4.784901 1.419638 0.000000 5.626103 4.238276 5.172294 5.765440 3.884231 4.628345 5.097408 7.101747 3.772193 4.185890 3.743865 5.550078 2.567212 4.898629 6.382235 6.106257 1.418572 2.438599 0.000000 5.608435 5.038507 4.720891 6.404011 3.892368 5.773885 5.124346 6.783139 5.101146 4.988646 4.460532 5.972200 3.868305 5.091761 6.452113 6.059626 2.463364 1.412987 2.819955 0.000000 5.447793 4.832757 5.151492 5.874173 4.174075 5.023971 4.594650 6.817479 4.758760 5.267345 4.928154 6.543504 3.872628 6.010791 7.386658 7.154065 2.466181 2.823426 1.415478 2.444801 0.000000 5.435249 5.203402 4.927197 6.194243 4.177348 5.585602 4.605348 6.648817 5.345427 5.609559 5.222841 6.729438 4.386353 6.095353 7.419877 7.138071 2.854267 2.453546 2.451948 1.416547 1.414738 0.000000 2.150229 3.433213 1.103358 3.455006 2.193313 3.899442 2.680328 2.753872 4.673399 4.998903 5.648311 5.251616 6.031286 6.417421 6.073837 6.615268 5.154953 4.638779 5.370306 4.348352 5.123790 4.609738 0.000000 2.137537 2.707914 1.103198 2.750650 2.169572 3.287981 3.448354 2.614545 4.062078 4.392500 5.411877 4.271188 6.146740 6.153212 5.188567 6.068070 5.683426 5.438753 6.033026 5.569023 6.153064 5.927835 1.806776 0.000000 2.134246 2.719526 2.752841 1.102843 3.299991 2.167373 3.448825 2.606118 4.055731 5.041433 6.312797 5.055322 6.887129 7.342939 6.304315 7.351445 6.595255 6.851935 6.555000 7.062876 6.775473 7.024295 3.748512 2.528999 0.000000 2.150478 3.438455 3.457639 1.103546 3.898486 2.199052 2.686515 2.753432 4.651182 5.931416 7.040171 6.308027 7.244681 8.252152 7.640995 8.523640 6.732833 7.121797 6.308879 7.118944 6.304149 6.719519 4.269170 3.750354 1.805206 0.000000 3.486763 2.109516 2.135961 3.892728 1.103579 3.380265 4.099396 4.631697 2.690588 2.559997 3.165956 2.977175 3.812842 3.958876 3.819321 4.245195 3.394162 3.150737 4.084474 3.675863 4.505613 4.326267 2.520197 2.457327 4.089518 4.931985 0.000000 2.893589 2.174023 2.197328 3.379703 1.115006 2.765434 2.869383 4.308675 2.847245 3.430317 3.864120 4.310792 3.837903 4.984003 5.338927 5.626435 2.923337 2.964645 2.975708 3.072866 3.085274 3.132146 2.514851 3.105680 4.037587 4.184114 1.773667 0.000000 2.901927 2.171376 3.385615 2.197902 2.764793 1.119472 2.890492 4.315019 2.814080 4.237317 5.072430 5.096402 4.961397 6.427058 6.448325 7.021399 4.485471 5.177909 3.957931 5.394338 4.235354 4.965685 4.195117 4.035272 3.103341 2.512602 3.767967 2.631518 0.000000 3.486303 2.113925 3.887568 2.134953 3.387064 1.105746 4.116650 4.624072 2.654721 4.070889 5.241038 4.556836 5.529053 6.495719 5.966022 6.810577 5.496977 6.236803 5.269508 6.713089 5.824699 6.525780 4.930257 4.070256 2.443832 2.521385 4.207448 3.777367 1.782310 0.000000 2.165805 3.319188 2.758618 2.793914 2.758482 2.808372 1.097927 3.442955 4.309044 5.344473 5.921587 6.168797 5.685185 7.135271 7.339460 7.768440 4.642403 4.796983 4.044806 4.414903 3.581466 3.790610 2.991170 3.781401 3.807710 3.046039 3.753571 2.200515 2.267706 3.817399 0.000000 2.148757 4.445613 2.764252 3.480644 3.532009 4.112635 1.100938 2.682840 5.665283 6.473637 7.058526 7.063938 6.981597 8.095208 8.097075 8.570465 5.830618 5.576621 5.424720 4.892856 4.718179 4.412184 2.450231 3.696099 4.260121 3.691277 4.337220 3.211382 3.890256 5.142702 1.794200 0.000000 2.150489 4.419796 3.481518 2.745328 4.081989 3.512593 1.101075 2.710224 5.623475 6.765963 7.533367 7.393953 7.413430 8.736464 8.614528 9.226580 6.435890 6.557471 5.794524 6.083414 5.249620 5.406334 3.699030 4.266138 3.684087 2.432340 5.115302 3.847136 3.183677 4.317209 1.801048 1.802896 0.000000 2.153435 4.322100 2.723405 2.710858 4.093850 4.084987 3.438379 1.100554 5.808242 6.491137 7.609614 6.366617 8.209554 8.456993 7.365337 8.359665 7.628499 7.466089 7.655815 7.338132 7.531920 7.368183 3.123860 2.360880 2.343044 3.112378 4.707893 4.766001 4.763239 4.684406 4.286934 3.694027 3.712148 0.000000 2.154836 4.918064 3.467144 2.736597 4.691851 4.205500 2.702564 1.101301 6.377986 7.340265 8.374744 7.510796 8.680794 9.402148 8.643886 9.531780 7.911315 7.860180 7.614695 7.523563 7.266020 7.213817 3.747376 3.636913 2.939642 2.528128 5.556223 5.012695 4.526553 4.825104 3.719972 3.019062 2.464977 1.801414 0.000000 2.152933 4.908884 2.730329 3.460982 4.192982 4.691876 2.706917 1.101136 6.377280 7.032229 7.909742 7.148214 8.275047 8.768852 8.090455 8.858777 7.391709 7.030749 7.304626 6.573520 6.866231 6.480925 2.517355 2.933375 3.623873 3.750966 4.818418 4.515353 5.023227 5.548623 3.705707 2.440051 3.067458 1.800386 1.801839 0.000000 4.914810 2.096483 4.547419 3.997943 3.410000 2.644616 5.556960 6.194310 1.107632 2.161300 3.294313 2.799553 3.831230 4.468891 4.133826 4.815445 4.381772 5.266752 4.628142 6.190275 5.657942 6.364039 5.502976 4.633139 4.097691 4.718060 3.668335 3.837667 3.114177 2.351058 4.990359 6.394142 6.090472 6.130600 6.695705 6.935513 0.000000 4.700231 2.158099 4.266044 4.192420 2.844168 2.730153 4.894812 6.174502 1.111296 2.181386 2.689536 3.453262 2.572733 4.100369 4.643887 4.900355 2.762901 3.812185 2.843906 4.670015 3.920452 4.718805 4.997446 4.739467 4.677921 4.885194 3.150847 2.745602 2.612282 2.988539 4.066694 5.613659 5.532671 6.391488 6.701657 6.731213 1.785631 0.000000 5.255483 2.860585 4.326194 4.740773 3.600039 4.054633 6.357520 6.154787 2.688093 2.169266 3.445013 1.096570 4.765774 3.898869 2.176457 3.433477 5.354540 5.641833 6.137587 6.615427 7.046169 7.261032 5.155609 3.857888 4.325998 5.738959 3.239479 4.516081 4.916329 4.071039 6.104167 6.932871 7.101779 5.720510 6.941121 6.732815 2.700037 3.769913 0.000000 7.580328 5.256051 6.634762 7.545522 5.155692 6.247331 7.577080 9.001445 4.141961 3.468802 2.148110 4.600536 1.106855 2.569748 4.815100 3.978138 2.154923 2.913141 3.198487 4.219181 4.424499 4.840440 6.912258 7.106162 7.972824 8.344497 4.702216 4.807371 6.043856 6.620729 6.662903 7.897913 8.422274 9.230609 9.727026 9.236095 4.828650 3.655706 5.575335 0.000000 6.712556 4.229364 6.045839 6.397825 4.519675 4.962381 6.715242 8.198564 2.959129 2.884903 2.185276 4.228965 1.106496 3.307795 4.908212 4.535203 2.163485 3.462044 2.629721 4.626340 4.043039 4.863529 6.546343 6.543896 6.877266 7.086182 4.401698 4.187813 4.693638 5.177394 5.761872 7.250440 7.419819 8.444323 8.791569 8.608398 3.473148 2.240970 4.978838 1.763626 0.000000 8.143017 5.745409 6.898730 8.175342 5.589674 7.052880 8.487999 9.383247 4.755437 3.438829 2.173412 3.898948 2.711765 1.096652 3.432672 2.171106 3.720737 3.790399 5.067705 5.150610 6.156568 6.196378 7.137061 7.066002 8.328927 9.140317 4.764425 5.627452 7.186725 7.408289 7.768844 8.724142 9.446379 9.384338 10.264422 9.563087 5.383528 4.798071 4.995400 2.278354 3.535138 0.000000 7.291864 5.089215 6.048494 7.076159 5.355646 6.442971 8.354320 8.065995 4.701853 3.456757 3.951004 2.178699 5.481890 3.437415 1.095086 2.182042 6.288526 6.263021 7.437336 7.373133 8.398118 8.372181 6.571308 5.510180 6.633078 8.127327 4.548734 6.168912 7.207588 6.555322 8.087931 8.715865 9.232213 7.561965 8.989102 8.422204 4.873259 5.599589 2.510504 5.885712 5.983288 4.340789 0.000000 8.520944 6.193574 7.147861 8.506794 6.151822 7.630585 9.254457 9.502085 5.459683 3.937308 3.459483 3.434091 4.716067 2.176855 2.181871 1.095079 5.655984 5.509329 7.011785 6.752233 8.030526 7.922390 7.443861 6.928046 8.335656 9.564635 5.177210 6.607984 8.106035 7.887385 8.772458 9.487493 10.231616 9.221777 10.466926 9.701891 5.884631 5.976701 4.344504 4.639238 5.433655 2.497788 2.519894 0.000000 6.268366 4.806512 5.034974 6.796943 3.927578 5.965112 6.276024 7.466710 4.478012 3.741954 2.885807 4.546274 2.762657 3.087036 4.677626 4.032709 2.178222 1.096581 3.433167 2.176936 3.919966 3.445136 4.904489 5.547254 7.197004 7.708289 3.203703 3.586140 5.886276 6.727026 5.597678 6.236999 7.306951 7.733063 8.349158 7.397966 5.520952 4.309725 5.415188 2.911851 3.823580 3.088132 5.609455 4.630368 0.000000 6.029980 4.432160 5.752338 5.905719 4.426621 4.623606 5.516751 7.540726 3.762448 4.376163 4.017107 5.785848 2.767919 5.257548 6.703411 6.478697 2.179082 3.434734 1.097631 3.917243 2.177449 3.443011 6.105537 6.568815 6.707944 6.344056 4.736435 3.618925 3.869575 5.065512 4.432141 6.008547 6.068224 8.076131 7.952949 7.873425 4.404171 2.683896 6.319015 3.399375 2.368530 5.448109 7.764721 7.416870 4.342044 0.000000 5.997919 5.723921 5.009533 6.974425 4.432499 6.519632 5.561413 6.997492 5.918589 5.668280 5.146176 6.478932 4.740631 5.562392 6.808792 6.387630 3.452385 2.176463 3.915652 1.095960 3.439041 2.181041 4.424918 5.787795 7.564154 7.716980 4.088868 3.755801 6.230949 7.506023 5.021559 5.134573 6.553135 7.529633 7.796102 6.628078 7.023963 5.615085 7.114194 4.993887 5.594233 5.573289 7.642355 6.962547 2.502709 5.012721 0.000000 5.735215 5.403053 5.720061 6.094837 4.871400 5.306328 4.673764 7.063517 5.389566 6.101114 5.855203 7.396782 4.744995 7.004979 8.328888 8.155532 3.454757 3.919191 2.179188 3.440375 1.096172 2.181079 5.719008 6.763451 7.086897 6.339013 5.369014 3.778427 4.361383 6.048431 3.663130 4.842606 5.120344 7.869078 7.356095 7.143327 6.175973 4.482232 7.817346 5.297342 4.720432 7.159555 9.336581 9.059142 5.015631 2.502255 4.348104 0.000000 5.712850 5.982496 5.355488 6.633372 4.874742 6.224184 4.691940 6.770384 6.290582 6.619680 6.291502 7.685731 5.481653 7.131963 8.379094 8.128533 3.949764 3.446807 3.446375 2.184398 2.183096 1.095802 4.877787 6.393879 7.503976 7.056359 5.098015 3.845083 5.564599 7.208799 4.019674 4.298654 5.402395 7.586935 7.263260 6.470422 7.295127 5.687197 8.157509 5.907934 5.938750 7.218756 9.292809 8.886122 4.350130 4.348860 2.515499 2.516594 0.000000 C20H27N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:7,8,22,20,21,16,15,18,19,14,12,5,6,3,4,13,9,17,11,10,2,1/E:(1,2)(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s10;s10;s11;s11;s12;s14s15;s13;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3530709 0.2308221 0.1671378 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= 17391 NPrTT= 87279 LenC2= 15787 LenP2D= 49821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.75D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -886.055196941077 -886.157607424055 -0.102410482978 -886.353010150479 -0.195402726424 -886.362804834291 -0.009794683812 -886.370145721530 -0.007340887239 -886.370519570271 -0.000373848741 -886.370579911237 -0.000060340967 -886.370583187254 -0.000003276016 -886.370963534079 -0.000380346825 -886.370964442390 -0.000000908311 -886.370964227564 0.000000214826 -886.370964641156 -0.000000413592 -886.370964659172 -0.000000018016 -886.370964659925 -0.000000000754 -886.370964660209 -0.000000000284 -886.370964660210 -0.000000000001 -886.370964660 16 8.816233917720e+02 -5.723844779335e+03 2.112370724121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. Keep J ints in memory in canonical form, NReq=720134171. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.30D+02 7.44D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 8.74D+01 1.69D+00. 147 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.88D-01 3.41D-02. 147 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.07D-05 4.08D-04. 69 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.35D-09 4.69D-06. 4 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.25D-13 3.17D-08. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.24D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 664 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.971 -24.209 217.482 -15.880 7.768 185.304 394.804 -45.829 382.730 -47.466 24.781 373.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6509.900S 2017-11-22T02:07:02.000+01:00 -14.27490 -14.12123 -10.09872 -10.09558 -10.09371 -10.09179 -10.06554 -10.05254 -10.03151 -10.00918 -10.00534 -10.00427 -10.00058 -9.99921 -9.99891 -9.99802 -9.99460 -9.99421 -9.99010 -9.98885 -9.98854 -9.98766 -1.07815 -0.97413 -0.87639 -0.86515 -0.85687 -0.83684 -0.82867 -0.80454 -0.78487 -0.76674 -0.76091 -0.74554 -0.74191 -0.71076 -0.69585 -0.65576 -0.63821 -0.63130 -0.62748 -0.61988 -0.60689 -0.60136 -0.59573 -0.57000 -0.56456 -0.55141 -0.54469 -0.53348 -0.52675 -0.51927 -0.51466 -0.51301 -0.50763 -0.50552 -0.50077 -0.49544 -0.48572 -0.48049 -0.46987 -0.46498 -0.46041 -0.45444 -0.45338 -0.45039 -0.44761 -0.44039 -0.43302 -0.41091 -0.40373 -0.39532 -0.38929 -0.38336 -0.37723 -0.32121 -0.31566 -0.31060 -0.30283 -0.29502 -0.13677 -0.13462 -0.13356 -0.12231 -0.11861 -0.08166 -0.07610 -0.07164 -0.07157 -0.05785 -0.03215 -0.02739 -0.01811 -0.01648 -0.01398 -0.00756 -0.00234 0.00308 0.00492 0.00729 0.00959 0.01796 0.02146 0.02861 0.03374 0.03912 0.04126 0.04502 0.04858 0.05143 0.05321 0.05580 0.05821 0.06361 0.06439 0.06839 0.07243 0.08095 0.08611 0.08931 0.09662 0.09888 0.10804 0.10860 0.11647 0.12870 0.13676 0.14233 0.14679 0.14947 0.15833 0.15971 0.16310 0.16671 0.16899 0.17867 0.18069 0.18538 0.18825 0.19233 0.19941 0.20258 0.20993 0.21580 0.22445 0.23461 0.24083 0.24315 0.25517 0.26071 0.26404 0.26708 0.26871 0.27163 0.28051 0.28427 0.28653 0.29632 0.29746 0.30646 0.31126 0.31425 0.31892 0.32092 0.33184 0.33492 0.34307 0.35240 0.35539 0.35834 0.37113 0.37677 0.38395 0.39462 0.40061 0.40710 0.41134 0.41648 0.42768 0.44198 0.46931 0.47310 0.48631 0.49504 0.50493 0.51730 0.52900 0.54090 0.54381 0.54605 0.56325 0.57644 0.58897 0.59946 0.62173 0.63255 0.64934 0.66276 0.68294 0.69286 0.72961 0.73302 0.73979 0.76810 0.77385 0.78286 0.80262 0.81024 0.81866 0.82543 0.83167 0.84687 0.85014 0.85651 0.88118 0.88967 0.89938 0.90200 0.90800 0.91602 0.93166 0.94565 0.95816 0.96135 0.97352 0.99513 0.99711 1.00934 1.01999 1.03569 1.04155 1.05146 1.07726 1.08665 1.09862 1.11145 1.11827 1.12704 1.13896 1.14557 1.17373 1.19647 1.20432 1.23130 1.27991 1.29562 1.34978 1.36134 1.41300 1.41850 1.43197 1.49845 22.22723 22.28203 22.32916 22.41457 22.42449 22.42682 22.45426 22.46332 22.46748 22.48492 22.50051 22.54519 22.54949 22.55517 22.58337 22.59251 22.61184 22.62777 22.68281 22.70937 31.29618 31.42429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.093134 -0.074779 -0.387219 -0.359353 -0.383033 -0.396308 -0.560020 -0.538552 -0.545196 0.282919 0.345385 -0.363958 -0.788694 -0.412342 -0.250532 -0.236252 0.523631 -0.388420 -0.462070 -0.237024 -0.250626 -0.266314 0.260708 0.271832 0.271563 0.257244 0.285671 0.249503 0.212361 0.260884 0.286693 0.260722 0.258159 0.267194 0.262234 0.263297 0.241848 0.235759 0.251655 0.256424 0.231500 0.247658 0.241436 0.244101 0.254228 0.246592 0.240381 0.239735 0.242510 1.00000 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 N N C C C C C C C C C C C C C C C C C C C C -0.093134 -0.074779 0.145321 0.169454 0.152141 0.076937 0.245553 0.254173 -0.067588 0.282919 0.345385 -0.112303 -0.300771 -0.164684 -0.009096 0.007849 0.523631 -0.134192 -0.215478 0.003356 -0.010891 -0.023804 1.00000 -4.86115756e+00 -8.05352191e-01 -4.20623620e-01 2.38970642e+02 -2.42089507e+01 2.17482255e+02 -1.58799995e+01 7.76821342e+00 1.85304009e+02 -5.6620 -0.0001 0.0002 0.0006 9.1089 11.6806 27.7240 40.2572 54.7699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4856 39.9126 54.7331 61.1283 65.6138 71.3881 102.9497 148.1084 162.2752 189.4716 221.1366 228.7576 242.7247 258.2560 265.9655 295.3924 316.4260 330.7191 352.2990 377.0622 402.5160 406.0872 426.8159 437.1295 442.5613 453.3516 476.5907 489.1095 511.2981 555.5938 602.8413 613.0405 618.4314 625.1154 681.7025 706.3998 731.0624 738.1551 757.7516 774.0007 791.4688 796.9644 817.0875 845.6747 864.0748 884.7518 887.3720 890.4696 911.9256 946.2845 951.0239 959.0582 969.5224 983.4471 988.6884 992.4546 1001.2286 1001.8424 1009.0983 1024.5505 1036.3798 1046.0256 1049.6699 1066.2229 1078.3808 1090.3581 1099.8171 1111.6133 1153.8920 1169.3531 1171.2324 1173.7270 1179.6420 1182.8588 1188.8839 1190.9715 1205.1228 1206.7062 1208.1634 1228.5331 1250.8016 1281.8576 1286.6463 1291.4341 1310.7499 1312.4513 1335.3271 1337.2780 1346.2619 1366.0756 1369.1552 1377.5963 1381.8505 1404.4544 1420.9526 1436.6377 1438.5395 1439.1119 1441.5440 1449.7382 1459.0298 1471.0571 1471.9677 1474.4460 1476.5293 1481.4258 1482.5466 1485.9786 1489.1285 1495.9865 1586.5284 1589.2560 1606.2404 1612.0326 2862.6017 2915.4216 2949.1078 2991.2467 3008.8785 3020.3308 3027.2991 3028.4099 3031.4464 3038.7236 3040.5462 3058.9337 3107.1238 3110.7573 3113.3309 3123.0067 3123.6294 3127.4504 3134.4638 3135.8140 3140.6122 3142.5465 3145.0358 3147.7659 3155.7135 3162.7655 3168.3183 4.1488 3.7175 3.3262 4.0426 4.5994 3.9697 3.5125 3.4074 1.2099 3.2730 3.4182 2.8213 2.2203 1.5085 2.2704 3.9111 2.1441 2.1270 2.6535 2.0418 2.6484 2.3401 2.2528 2.2141 2.8027 3.6600 3.4520 3.2196 3.4824 4.8855 4.2136 4.3907 3.9713 3.2388 3.5230 2.4216 2.3239 2.6025 1.5829 2.5693 1.9210 2.3438 3.0581 3.6072 1.2463 1.9007 2.9976 1.4637 1.5321 1.7352 2.3580 1.7061 1.5624 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