Gaussian 09 GINC-KIMIK2069 CBGUSER 000188189 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:20,10,8,7,18,19,16,5,15,12,9,3,4,17,14,13,11,6,2,1/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44CCCCCC3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s1;s6s9;s6;s11;s13;s12s14;s13;s14;s16;s17s18;s17;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10915.inp" -scrdir="/scratch/" chk=000188189.chk nprocshared=4 mem=3GB #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 000188189 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 2 3 4 10 5 6 21 7 22 23 9 24 25 8 26 27 11 12 8 28 29 30 31 11 32 33 34 35 36 13 15 37 14 16 15 17 38 18 39 19 20 19 40 41 42 43 44 1.5576 1.5513 1.5449 1.542 1.5455 1.5141 1.1185 1.5321 1.1054 1.1074 1.533 1.105 1.1083 1.5314 1.1061 1.1078 1.381 1.4298 1.5332 1.1071 1.1061 1.1068 1.106 1.5062 1.1124 1.1107 1.0966 1.0937 1.0941 1.4441 1.3687 1.0892 1.42 1.4326 1.4309 1.4414 1.0885 1.3715 1.0882 1.3779 1.4962 1.4209 1.089 1.0876 1.0994 1.0979 1.0994 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 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 22 1 1 1 9 9 24 2 2 2 8 8 26 2 2 11 3 3 3 8 8 28 5 5 5 7 7 30 4 4 4 11 11 32 1 1 1 34 34 35 6 6 9 6 6 15 11 11 14 13 13 15 12 12 14 13 13 18 14 14 19 16 16 19 17 17 18 17 17 17 42 42 43 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 4 10 4 10 10 5 6 21 6 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 12 12 8 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 9 13 13 15 37 37 14 16 16 15 17 17 14 38 38 18 39 39 19 20 20 19 40 40 18 41 41 42 43 44 43 44 44 110.3735 108.7577 109.455 110.2931 107.6076 110.3471 112.3135 111.6777 107.4196 108.0985 108.1365 109.0999 113.529 109.4926 109.0118 109.777 109.0488 105.6791 112.7339 110.13 108.9123 109.4784 109.4792 105.873 111.8164 109.5103 109.5494 110.0662 109.9718 105.7449 122.9147 117.1451 119.9279 110.9386 110.1089 109.7635 109.8864 110.0754 105.9488 110.702 110.0603 109.9172 109.9274 110.1146 106.0153 114.9295 109.1938 108.6043 108.102 109.6552 105.9833 111.3658 111.4562 111.8096 107.3297 106.9598 107.6729 121.6265 119.9146 118.4292 120.9792 118.5699 120.4509 119.6712 121.7124 118.6164 118.7668 119.5444 121.6888 120.7382 120.1433 119.1184 120.8768 119.2332 119.8897 119.9379 120.1785 119.8836 120.5737 120.812 118.6144 120.4508 120.9713 118.578 111.2854 112.5308 111.2823 106.8687 107.7211 106.8762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 5 5 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 12 12 2 2 11 11 3 3 3 28 28 28 29 29 29 4 4 32 32 33 33 6 6 9 9 6 6 37 37 11 11 16 16 11 11 14 14 13 13 17 17 13 13 15 15 13 13 39 39 14 14 20 20 14 14 14 19 19 19 16 16 40 40 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 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 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 5 6 21 5 6 21 5 6 21 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 34 35 36 34 35 36 34 35 36 8 26 27 8 26 27 8 26 27 11 12 11 12 11 12 8 28 29 8 28 29 8 28 29 11 32 33 11 32 33 11 32 33 7 30 31 7 30 31 7 30 31 9 13 9 13 15 37 15 37 5 30 31 5 30 31 5 30 31 6 13 6 13 6 13 14 16 14 16 14 38 14 38 15 17 15 17 18 39 18 39 12 38 12 38 19 20 19 20 19 40 19 40 18 41 18 41 42 43 44 42 43 44 17 41 17 41 50.6302 172.2639 -68.1479 -70.4903 51.1435 170.7317 168.8855 -69.4808 50.1074 -51.6511 -174.7172 70.1205 68.5509 -54.5152 -169.6776 -171.032 65.9019 -49.2605 -58.7253 178.6833 62.993 -179.895 57.5136 -58.1767 61.3473 -61.2441 -176.9344 55.9979 175.8277 -63.6008 175.963 -64.2072 56.3642 -63.654 56.1758 176.7472 -54.4187 -176.6896 67.7597 -178.0741 59.6551 -55.8957 63.9372 -58.3337 -173.8845 -25.3712 155.9048 98.6672 -80.0568 -143.9628 37.3132 55.2149 -66.6516 177.0861 178.1247 56.2582 -60.0041 -66.536 171.5975 55.3352 37.963 -83.679 161.1815 160.9188 39.2769 -75.8626 -83.434 154.9241 39.7846 56.8909 -64.8369 178.7583 178.8431 57.1153 -59.2895 -65.0451 173.2271 56.8223 3.8194 -178.1899 -177.4908 0.5 178.4656 -1.5853 -0.2984 179.6507 -56.755 65.051 -178.5065 65.2415 -172.9525 -56.51 -178.4437 -56.6378 59.8048 -9.7934 172.187 112.4397 -65.58 -132.4493 49.5311 -0.3059 179.6763 177.7487 -2.2691 -0.1093 179.8646 179.9426 -0.0835 -0.0932 -179.9809 179.924 0.0363 179.9611 -0.2136 -0.0565 179.7688 0.299 -179.6752 -179.8159 0.2099 0.027 -179.9659 -179.8573 0.1499 0.0132 179.9798 -179.811 0.1556 -0.0716 179.9733 179.9213 -0.0339 59.9036 179.8227 -60.2508 -120.0893 -0.1701 119.7563 0.0522 -179.9915 -179.9151 0.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 71368 LenC2= 12866 LenP2D= 41689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.98D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00344 0.00464 0.00587 0.00775 0.00800 0.01080 0.01230 0.01487 0.01526 0.01623 0.01674 0.01696 0.01756 0.01905 0.01981 0.02011 0.02028 0.02102 0.02144 0.02183 0.02198 0.02260 0.02874 0.03455 0.03608 0.04086 0.04207 0.04440 0.04596 0.04725 0.04811 0.04845 0.05259 0.05309 0.05342 0.05465 0.05624 0.05703 0.05997 0.06512 0.07131 0.07232 0.07359 0.07898 0.07973 0.07988 0.08315 0.08435 0.08666 0.09067 0.09669 0.09931 0.11451 0.12028 0.12509 0.13307 0.14835 0.15913 0.15999 0.16000 0.16000 0.16000 0.16000 0.16008 0.16039 0.16125 0.16261 0.16815 0.18063 0.18882 0.21996 0.22497 0.22606 0.23250 0.24204 0.24735 0.24898 0.25007 0.25487 0.26600 0.26950 0.27990 0.28394 0.28423 0.28632 0.29032 0.29350 0.30542 0.31368 0.31741 0.32272 0.32481 0.32691 0.32866 0.32900 0.32911 0.32965 0.33008 0.33022 0.33037 0.33101 0.33174 0.33269 0.33739 0.33788 0.33948 0.34160 0.34372 0.34657 0.34913 0.34965 0.35002 0.35113 0.35262 0.36354 0.37713 0.38891 0.38894 0.39957 0.40878 0.43111 0.45141 0.48131 0.49354 0.49942 RFO step: Lambda=-5.55230572D-08. 1 2 0.00038931 0.00000011 0.00000034 0.00000032 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 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 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 2.95322 2.94687 2.93551 2.93348 2.95443 2.89155 2.10289 2.92121 2.09638 2.09956 2.92161 2.09444 2.09052 2.91700 2.09249 2.09442 2.65833 2.70917 2.91816 2.09486 2.09290 2.09813 2.09262 2.88564 2.09797 2.09294 2.08589 2.09238 2.09172 2.74003 2.62936 2.07444 2.74315 2.71408 2.71080 2.73275 2.06833 2.63745 2.06692 2.64714 2.87063 2.69728 2.07103 2.07220 2.09149 2.08420 2.09157 1.92708 1.88591 1.91531 1.93489 1.88051 1.92036 1.97302 1.96309 1.87426 1.90454 1.85925 1.88450 2.00342 1.89816 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1.93035 1.86562 1.99540 1.91286 1.89626 1.89293 1.91765 1.84263 1.95809 1.93264 1.92793 1.88700 1.87539 1.87999 2.10959 2.08992 2.08302 2.12778 2.06511 2.09029 2.09779 2.12220 2.06319 2.06346 2.09865 2.12105 2.10383 2.09036 2.08895 2.11028 2.09154 2.08135 2.07764 2.10951 2.09604 2.10269 2.09546 2.08503 2.11382 2.08494 2.08443 1.94968 1.93209 1.95082 1.87997 1.86852 1.87928 0.83617 3.00275 -1.20950 -1.28273 0.88385 2.95478 2.90654 -1.21006 0.86087 -0.87855 -3.04314 1.23039 1.21099 -0.95359 -2.96324 -2.96991 1.14870 -0.86096 -1.05467 3.10037 1.06938 3.11449 0.98634 -1.04464 1.03599 -1.09216 -3.12315 0.98726 3.09729 -1.10472 3.08616 -1.08700 0.99418 -1.08555 1.02449 3.10566 -0.91819 -3.06028 1.20984 -3.11654 1.02456 -0.98851 1.13619 -1.00590 -3.01897 -0.42711 2.75631 1.77689 -1.32287 -2.49196 0.69146 0.96492 -1.14968 3.09131 3.11561 1.00101 -1.04118 -1.14498 3.02360 0.98140 0.71937 -1.40977 2.86811 2.85064 0.72149 -1.28381 -1.40815 2.74589 0.74060 0.98405 -1.11724 3.12051 3.10899 1.00771 -1.03773 -1.14215 3.03975 0.99431 0.07373 -3.10689 -3.11030 -0.00774 3.09371 -0.05227 -0.00752 3.12969 -0.98958 1.11509 -3.11959 1.13572 -3.04279 -0.99428 -3.10669 -1.00202 1.04649 -0.21331 2.96717 1.92671 -1.17601 -2.35044 0.83003 0.02090 -3.11661 3.12406 -0.01345 0.00947 -3.14126 -3.12768 0.00477 -0.01880 3.13015 3.11884 -0.01539 -3.13564 0.01092 0.00996 -3.12667 0.00381 -3.12865 3.13794 0.00549 0.00942 -3.13184 -3.12457 0.01736 0.00148 -3.14066 3.13814 -0.00400 0.00228 -3.14156 -3.13964 -0.00030 1.03729 3.13231 -1.05598 -2.10397 -0.00895 2.08595 -0.00787 3.13598 3.13427 -0.00507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.001772 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.182903e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 2 3 4 10 5 6 21 7 22 23 9 24 25 8 26 27 11 12 8 28 29 30 31 11 32 33 34 35 36 13 15 37 14 16 15 17 38 18 39 19 20 19 40 41 42 43 44 1.5628 1.5594 1.5534 1.5523 1.5634 1.5301 1.1128 1.5458 1.1094 1.111 1.546 1.1083 1.1063 1.5436 1.1073 1.1083 1.4067 1.4336 1.5442 1.1086 1.1075 1.1103 1.1074 1.527 1.1102 1.1075 1.1038 1.1072 1.1069 1.45 1.3914 1.0977 1.4516 1.4362 1.4345 1.4461 1.0945 1.3957 1.0938 1.4008 1.5191 1.4273 1.0959 1.0966 1.1068 1.1029 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 22 1 1 1 9 9 24 2 2 2 8 8 26 2 2 11 3 3 3 8 8 28 5 5 5 7 7 30 4 4 4 11 11 32 1 1 1 34 34 35 6 6 9 6 6 15 11 11 14 13 13 15 12 12 14 13 13 18 14 14 19 16 16 19 17 17 18 17 17 17 42 42 43 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 4 10 4 10 10 5 6 21 6 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 12 12 8 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 9 13 13 15 37 37 14 16 16 15 17 17 14 38 38 18 39 39 19 20 20 19 40 40 18 41 41 42 43 44 43 44 44 110.4138 108.0549 109.7394 110.8612 107.7454 110.0284 113.0455 112.4765 107.3871 109.1223 106.5274 107.9739 114.7876 108.7564 108.2163 110.248 108.1191 106.3621 112.9458 109.5199 109.421 109.1948 109.0695 106.4827 112.5056 108.7483 109.3439 110.4876 109.5209 106.0211 122.7517 117.8401 119.3658 110.3981 110.4579 109.5399 109.4224 110.4439 106.5073 110.5408 109.5368 109.9702 109.2168 110.6006 106.8979 114.327 109.6029 108.6493 108.4619 109.8616 105.5768 112.1926 110.7289 110.4606 108.1211 107.4539 107.7122 120.877 119.7457 119.3405 121.9152 118.3254 119.7589 120.1962 121.5888 118.2147 118.2245 120.2424 121.5317 120.5407 119.7638 119.6935 120.9091 119.8386 119.2517 119.0374 120.8729 120.0897 120.4747 120.0565 119.4688 121.116 119.4499 119.4339 111.7035 110.6977 111.7741 107.7191 107.0573 107.6789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 5 5 21 21 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 12 12 2 2 11 11 3 3 3 28 28 28 29 29 29 4 4 32 32 33 33 6 6 9 9 6 6 37 37 11 11 16 16 11 11 14 14 13 13 17 17 13 13 15 15 13 13 39 39 14 14 20 20 14 14 14 19 19 19 16 16 40 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 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 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 5 6 21 5 6 21 5 6 21 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 34 35 36 34 35 36 34 35 36 8 26 27 8 26 27 8 26 27 11 12 11 12 11 12 8 28 29 8 28 29 8 28 29 11 32 33 11 32 33 11 32 33 7 30 31 7 30 31 7 30 31 9 13 9 13 15 37 15 37 5 30 31 5 30 31 5 30 31 6 13 6 13 6 13 14 16 14 16 14 38 14 38 15 17 15 17 18 39 18 39 12 38 12 38 19 20 19 20 19 40 19 40 18 41 18 41 42 43 44 42 43 44 17 41 17 47.9061 172.0497 -69.2978 -73.491 50.6527 169.3051 166.5301 -69.3262 49.3262 -50.3387 -174.3532 70.4989 69.3788 -54.6356 -169.7836 -170.1719 65.8136 -49.3344 -60.4308 177.6388 61.2681 178.4497 56.5193 -59.8514 59.3662 -62.5641 -178.9349 56.6004 177.5006 -63.2642 176.8598 -62.24 56.9952 -62.1683 58.7319 177.9671 -52.6061 -175.3386 69.3175 -178.5663 58.7012 -56.6426 65.1023 -57.6302 -172.9741 -24.465 157.9199 101.8223 -75.7929 -142.7727 39.6122 55.2957 -65.861 177.126 178.5155 57.3588 -59.6542 -65.5952 173.2481 56.2351 41.1931 -80.8069 164.2926 163.3061 41.3061 -73.5944 -80.7037 157.2963 42.3957 56.3839 -64.0085 178.7914 178.1335 57.741 -59.459 -65.4393 174.1682 56.9681 4.1915 -178.0288 -178.2282 -0.4485 177.269 -2.9853 -0.4296 179.3161 -56.7084 63.8753 -178.7461 65.0622 -174.3542 -56.9755 -178.0033 -57.4197 59.959 -12.1804 170.031 110.442 -67.3466 -134.6219 47.5895 1.2014 -178.5783 179.0154 -0.7643 0.5461 -179.9679 -179.196 0.29 -1.0763 179.3393 178.7106 -0.8738 -179.6528 0.6288 0.5634 -179.155 0.2136 -179.2727 179.7924 0.3061 0.5359 -179.4391 -179.0345 0.9905 0.087 -179.9425 179.807 -0.2224 0.1294 -179.9961 -179.8954 -0.0209 59.4694 179.506 -60.4613 -120.5053 -0.4687 119.564 -0.4482 179.6773 179.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 AuxInfo=1/0/N:20,10,8,7,18,19,16,5,15,12,9,3,4,17,14,13,11,6,2,1/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44CCCCCC3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s1;s6s9;s6;s11;s13;s12s14;s13;s14;s16;s17s18;s17;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557576 0.000000 1.551274 2.552422 0.000000 1.544867 2.521943 2.540748 0.000000 2.577300 1.545485 2.954202 3.124526 0.000000 2.541802 1.514088 3.899826 2.892765 2.476860 0.000000 2.579011 2.979576 1.532074 3.141193 2.521066 4.350111 0.000000 3.005951 2.548064 2.525254 3.738648 1.531350 3.855395 1.533214 0.000000 2.562636 2.994834 3.922720 1.532988 3.778285 2.521403 4.538624 4.814801 0.000000 1.542036 2.530585 2.496305 2.533995 3.911875 3.094978 3.889181 4.345368 3.045735 0.000000 2.910598 2.544053 4.404308 2.562264 3.398303 1.381040 4.930992 4.742928 1.506203 3.334996 0.000000 3.820140 2.512421 5.047912 4.320968 3.183639 1.429816 5.395651 4.575320 3.830721 4.180016 2.433511 0.000000 4.337793 3.861654 5.845709 3.886940 4.607031 2.445808 6.342490 6.047468 2.534791 4.557528 1.444116 2.814633 0.000000 5.186287 4.347687 6.659173 5.036521 5.017125 2.836007 7.091773 6.522242 3.839993 5.350991 2.476268 2.433667 1.419953 0.000000 4.946317 3.786076 6.289087 5.185589 4.396719 2.435627 6.653162 5.856482 4.328799 5.164746 2.823434 1.368683 2.453430 1.430894 0.000000 5.228462 5.056131 6.713154 4.435290 5.758238 3.763545 7.236421 7.135699 2.916590 5.367627 2.512530 4.246888 1.432599 2.452990 3.757657 0.000000 6.587835 5.788955 8.078861 6.329526 6.404513 4.277254 8.506205 7.923267 5.006299 6.666248 3.793520 3.756598 2.472285 1.441359 2.508343 2.816819 0.000000 6.560359 6.277487 8.060626 5.806280 6.940133 4.885095 8.564199 8.372769 4.287750 6.622044 3.764507 5.071137 2.439294 2.817393 4.248056 1.371534 2.429367 0.000000 7.153621 6.591687 8.672203 6.635125 7.222890 5.096348 9.136573 8.725537 5.172309 7.194759 4.273515 4.874622 2.829473 2.440957 3.756838 2.425393 1.377859 1.420890 0.000000 7.653088 6.661293 9.093165 7.582061 7.200517 5.203700 9.469676 8.705261 6.356200 7.705374 5.022638 4.314756 3.842878 2.546421 2.946119 4.312932 1.496188 3.800830 2.488243 0.000000 2.172592 1.118497 2.831135 3.473970 2.171575 2.156799 3.385203 2.808607 3.950052 2.655476 3.370839 2.647647 4.558345 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4.107357 4.272006 5.041153 3.387238 1.107239 4.094326 5.295755 5.283327 6.274775 6.247398 5.849549 7.541061 7.144961 7.895610 8.706397 3.711603 2.580936 2.971163 2.585828 3.796164 5.656768 5.101808 4.594469 4.897119 5.187944 6.088728 3.018212 4.328150 1.790145 0.000000 2.199142 2.820123 2.726434 3.512538 4.183549 3.584154 4.132883 4.433532 4.066556 1.106892 4.142340 4.438343 5.332712 5.957551 5.542807 6.258210 7.288049 7.487708 7.937937 8.214340 2.477408 3.121415 2.370288 3.801258 4.355301 4.821384 4.847587 4.797554 4.744330 4.246399 5.540827 3.954291 5.148026 1.782278 1.787995 0.000000 4.170802 2.697603 5.156313 4.933252 3.148623 2.180317 5.404954 4.370871 4.730464 4.574489 3.434878 1.097745 3.926775 3.448541 2.158077 5.362435 4.669065 6.177439 5.886362 4.999159 2.446550 6.157322 5.142544 5.976728 5.100317 2.584533 3.759869 5.851670 6.308386 4.292869 5.001685 5.295809 5.473972 4.298668 5.673290 4.519164 0.000000 5.973716 4.693866 7.244456 6.285733 5.174227 3.456363 7.550190 6.600072 5.480421 6.181581 3.953742 2.155454 3.473381 2.193453 1.094516 4.666304 2.747438 4.925276 4.138206 2.601859 4.721792 8.130341 7.381959 7.311790 6.481745 4.600547 5.385185 7.778023 8.546889 6.694951 7.122630 5.909132 5.958376 5.520007 7.194251 6.330429 2.479619 0.000000 5.104584 5.234752 6.525945 4.074441 6.013438 4.152712 7.136555 7.271788 2.572953 5.228329 2.754912 4.917250 2.195979 3.474874 4.667205 1.093769 3.952635 2.153168 3.437394 5.471419 6.074413 6.709143 7.273313 4.447069 4.470260 6.458672 5.502251 6.753845 8.189928 7.942927 7.918841 2.479352 2.143201 4.509085 5.484215 6.196413 5.997340 5.626939 0.000000 7.403232 7.256705 8.885603 6.499842 7.974038 5.910779 9.447570 9.375836 4.973966 7.417537 4.680429 6.175560 3.457020 3.936499 5.370518 2.163606 3.446056 1.095939 2.185742 4.715731 7.980948 9.145918 9.560518 6.925600 6.819174 8.172507 7.464691 9.078602 10.529287 10.002030 9.951847 4.841046 4.540286 6.535465 7.747050 8.272613 7.255761 6.003886 2.479059 0.000000 8.329202 7.735170 9.854453 7.774602 8.374263 6.217914 10.332688 9.897683 6.299584 8.346540 5.403673 5.889170 3.953756 3.450258 4.670221 3.436120 2.162213 2.185873 1.096560 2.725354 8.250486 10.351909 10.363137 8.454836 8.043483 8.243373 8.026771 10.127731 11.438694 10.372276 10.421892 6.333276 6.117722 7.392613 8.936918 8.981327 6.818678 4.851114 4.330213 2.505361 0.000000 7.875790 6.711400 9.227828 7.811340 7.016251 5.316994 9.430168 8.517506 6.726555 8.148248 5.310242 4.289582 4.271636 2.903846 2.967658 4.900659 2.185403 4.511160 3.272946 1.106769 6.957019 10.038059 9.528024 8.791474 7.893935 6.449494 6.922661 9.449335 10.475561 8.786079 8.892428 7.137122 6.858136 7.378611 9.061644 8.475667 4.788191 2.411581 5.977816 5.402882 3.502650 0.000000 8.742915 7.788340 10.207011 8.546314 8.317382 6.293427 10.589993 9.846279 7.251905 8.794295 5.978434 5.453347 4.682258 3.491927 4.063020 4.868063 2.169859 4.043551 2.617417 1.102911 8.066289 10.903636 10.536543 9.410516 8.766959 7.897208 8.175967 10.564375 11.666996 10.141541 10.316196 7.436948 7.310247 7.879917 9.593734 9.192756 6.102028 3.694005 5.935576 4.707869 2.343326 1.784481 0.000000 7.783012 6.740049 9.202451 7.882893 7.402050 5.329834 9.676280 8.871669 6.737740 7.712289 5.327530 4.293359 4.282351 2.911537 2.968927 4.903464 2.186318 4.507251 3.268328 1.106813 6.814986 9.964451 9.375788 8.791108 8.204765 6.934686 7.484797 9.822399 10.712050 9.004801 9.432011 6.898415 7.060718 6.820458 8.594055 7.940525 4.783575 2.396786 5.978730 5.394809 3.493937 1.780061 1.784060 0.000000 0.8080569 0.1999349 0.1770265 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 71368 LenC2= 12817 LenP2D= 41451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -775.068965584139 -775.202325332647 -0.133359748509 -775.464091013678 -0.261765681031 -775.468166517525 -0.004075503847 -775.474687691329 -0.006521173804 -775.475507814759 -0.000820123430 -775.475534600449 -0.000026785690 -775.475539367916 -0.000004767467 -775.475764405754 -0.000225037838 -775.475772740951 -0.000008335197 -775.475769501241 0.000003239710 -775.475773280270 -0.000003779029 -775.475773386887 -0.000000106617 -775.475773387410 -0.000000000523 -775.475773387547 -0.000000000136 -775.475773387550 -0.000000000003 -775.475773388 16 7.719552128543e+02 -4.902246837866e+03 1.803249110289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63903799e-01 -7.00483180e-02 1.92928878e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005778864 0.000619755 -0.004861198 0.002250258 0.003410366 -0.002456271 0.001001922 0.001333103 -0.001299630 0.003417441 -0.001796879 0.005061976 0.000493657 -0.005844617 0.003157629 0.006383923 -0.014543008 -0.008945817 0.007399329 0.000447105 0.002987217 0.003557960 -0.003730543 0.005997396 0.000084772 0.010969625 0.001935396 -0.006637346 0.000818598 0.002071673 -0.009586884 0.009997917 0.004595331 0.011643254 0.002289660 0.000800418 0.008154305 0.009696504 0.002614420 -0.009619233 -0.008687246 -0.001725688 -0.017460243 -0.003039350 0.000410557 0.017797204 0.001505731 -0.000626831 0.004033502 -0.010189793 -0.002982122 -0.016042928 0.003818266 0.001722875 -0.003370097 0.012687329 0.003507834 -0.005529825 -0.008080684 -0.001810384 -0.001203298 0.001641575 0.003818238 -0.000197972 0.002966335 -0.000555520 -0.000085034 -0.002313661 -0.001182286 0.001154495 0.001298662 -0.001272749 -0.001233981 0.000629916 -0.001006904 -0.001246955 -0.000644548 -0.000397671 0.000235410 0.000011105 -0.000100543 -0.000516199 -0.000359306 0.001131133 0.001341486 0.000076311 -0.000127238 0.000117628 -0.000269865 -0.002654697 0.000293964 -0.000481552 0.001399294 -0.000380807 0.000110175 0.001714342 0.000566449 0.000428838 -0.002238914 -0.005358250 0.000281183 -0.001452265 0.004241872 0.007669467 -0.000727136 0.004119330 -0.005952524 -0.003973050 0.002738904 -0.004264415 -0.001664615 -0.001761838 -0.003541250 -0.001055204 0.000917328 0.003466673 0.000419021 -0.001276632 0.004695584 0.001358270 -0.005710923 -0.001919095 -0.000187038 0.001344418 -0.004817432 0.001641630 -0.002883052 0.002938900 0.000919790 0.001033823 -0.003332917 -0.003960670 0.017797204 0.004962938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.481637798117 -775.481643823605 -0.000006025487 -775.481643786614 0.000000036991 -775.481643843603 -0.000000056989 -775.481643846119 -0.000000002515 -775.481643846722 -0.000000000604 -775.481643846784 -0.000000000061 -775.481643846820 -0.000000000036 -775.481643847 8 7.712057953661e+02 -4.871063135350e+03 1.788101333984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -9.908969 -9.905286 -9.904383 -9.904030 -9.903090 -9.900673 -9.897734 -9.897045 -9.894455 -9.894404 -9.894081 -9.893620 -9.892884 -9.888282 -9.885830 -9.885825 -9.885746 -9.885036 -9.883689 -9.872914 -0.791180 -0.768092 -0.735865 -0.716269 -0.698857 -0.683121 -0.673119 -0.645990 -0.637529 -0.610469 -0.602360 -0.561821 -0.555821 -0.548847 -0.525189 -0.511328 -0.497675 -0.459977 -0.447017 -0.440463 -0.430730 -0.412652 -0.403060 -0.396103 -0.384388 -0.379870 -0.373739 -0.369462 -0.367207 -0.360582 -0.358547 -0.352550 -0.340775 -0.338360 -0.327581 -0.322328 -0.320015 -0.315800 -0.313329 -0.303391 -0.295349 -0.289947 -0.286898 -0.283949 -0.273930 -0.269619 -0.255018 -0.249113 -0.242732 -0.229267 -0.206654 -0.180129 -0.060420 -0.032010 0.006404 0.052688 0.080399 0.085099 0.094459 0.098057 0.100780 0.109324 0.113239 0.121437 0.126320 0.130911 0.135168 0.136809 0.140153 0.142482 0.147584 0.151358 0.155902 0.160996 0.163243 0.168108 0.171434 0.177000 0.177980 0.183172 0.185752 0.188751 0.193556 0.198292 0.203499 0.207888 0.219504 0.222138 0.225542 0.231281 0.234678 0.241191 0.250340 0.251538 0.256614 0.260672 0.264725 0.268562 0.277506 0.281576 0.292533 0.299704 0.304821 0.307476 0.310163 0.324194 0.327876 0.330319 0.338325 0.349110 0.353547 0.361783 0.363924 0.371430 0.372592 0.376756 0.380140 0.386437 0.390590 0.396126 0.401579 0.405091 0.412529 0.413296 0.419082 0.427381 0.432008 0.439433 0.444321 0.446211 0.455335 0.464199 0.472148 0.479063 0.497299 0.500782 0.505605 0.518052 0.534310 0.542996 0.545779 0.555584 0.563886 0.568785 0.580620 0.597594 0.603673 0.616297 0.622088 0.629262 0.642153 0.666030 0.669844 0.683732 0.698459 0.708111 0.732899 0.744086 0.758312 0.812028 0.828127 0.853470 0.869327 0.888248 0.896275 0.911899 0.929208 0.935067 0.962078 0.963654 0.982858 0.991250 1.000215 1.003434 1.024394 1.027657 1.032210 1.048706 1.076312 1.081735 1.089960 1.099271 1.103766 1.123628 1.130080 1.142362 1.155496 1.166811 1.182143 1.192665 1.202419 1.205351 1.221897 1.230244 1.232611 1.241543 1.273957 1.288334 1.327240 1.343671 1.366396 1.396780 1.433370 1.441739 1.469090 1.489997 1.521523 1.548067 22.323938 22.500218 22.520879 22.580469 22.596395 22.612288 22.628714 22.641744 22.649341 22.665332 22.685512 22.688627 22.704479 22.713429 22.719111 22.733308 22.759749 22.795489 22.797498 22.847875 15.955083 15.953186 15.953084 15.953366 15.959581 15.953489 15.955213 15.956697 15.953228 15.954712 15.953811 15.953951 15.956456 15.955767 15.958329 15.956674 15.957016 15.958038 15.957167 15.955903 1.426657 1.359145 1.452045 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.17437 0.81397 0.71940 0.51916 0.86048 0.85206 0.85517 -0.05225 -0.03797 -0.09586 1.17431 0.81390 0.71338 0.71020 0.86039 0.88189 0.88202 0.03384 0.08433 0.11308 1.17431 0.81412 0.72093 0.66362 0.86455 0.90796 0.87934 0.12202 0.20320 0.13473 1.17428 0.81409 0.71746 0.67281 0.86058 0.89736 0.90268 0.10464 0.20518 0.19610 1.17431 0.81412 0.72150 0.65470 0.86945 0.90790 0.87314 0.09011 0.22260 0.15070 1.17438 0.81374 0.75008 0.45817 0.90579 0.91053 0.77046 -0.14285 -0.21140 0.19876 1.17429 0.81424 0.72174 0.63259 0.90585 0.86799 0.88285 0.17133 0.09736 0.14783 1.17430 0.81423 0.72288 0.63166 0.86183 0.87551 0.91674 0.08405 0.12036 0.19437 1.17423 0.81413 0.71747 0.66989 0.87346 0.88710 0.92053 0.10447 0.18260 0.20843 1.17425 0.81423 0.72229 0.73152 0.92705 0.90943 0.87100 0.24764 0.23578 0.16178 1.17436 0.81366 0.74567 0.46419 0.90671 0.89984 0.77577 -0.10741 0.03292 0.22413 1.17436 0.81395 0.74868 0.56194 0.93242 0.91530 0.77301 0.13744 0.16561 0.25633 1.17434 0.81372 0.74810 0.49068 0.91803 0.90690 0.78230 -0.11421 -0.15424 0.19812 1.17433 0.81375 0.74883 0.50359 0.91424 0.90724 0.78826 -0.10594 -0.14938 0.18753 1.17435 0.81394 0.74634 0.58744 0.93222 0.91813 0.77302 0.11436 0.14488 0.25076 1.17435 0.81399 0.74908 0.56405 0.92831 0.92085 0.77337 0.06855 0.17101 0.25393 1.17440 0.81387 0.75538 0.39778 0.90653 0.90261 0.76354 -0.20827 -0.03450 0.19993 1.17440 0.81408 0.75257 0.53132 0.92631 0.91876 0.76248 0.02491 0.11248 0.24430 1.17439 0.81404 0.75093 0.55982 0.93162 0.90630 0.77626 0.20734 0.09286 0.25128 1.17419 0.81428 0.72170 0.73664 0.91212 0.89779 0.92189 0.24062 0.19477 0.22310 0.51488 0.27975 0.51443 0.28903 0.51367 0.29293 0.51466 0.27640 0.51694 0.26416 0.51589 0.26986 0.51459 0.26531 0.51542 0.27831 0.51480 0.28877 0.51341 0.30031 0.51496 0.28027 0.51219 0.25366 0.51335 0.26873 0.51279 0.24380 0.51101 0.27995 0.51143 0.27971 0.51761 0.24716 0.51859 0.24134 0.51982 0.23468 0.51683 0.26138 0.51721 0.25273 0.50827 0.26051 0.51241 0.25233 0.50821 0.26136 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.391468 -0.267337 -0.484794 -0.545187 -0.478515 0.372337 -0.416083 -0.395938 -0.552326 -0.794974 0.070169 -0.479047 0.236260 0.217542 -0.455433 -0.417503 0.328740 -0.261623 -0.464844 -0.837096 0.205374 0.196541 0.193405 0.208937 0.218897 0.214250 0.220094 0.206267 0.196430 0.186278 0.204776 0.234147 0.217920 0.243412 0.209034 0.208869 0.235223 0.240075 0.245501 0.221790 0.230056 0.231218 0.235264 0.230426 0.00000 2.82355701e-01 -7.30504352e-02 1.76270986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7177 -0.1857 0.0448 0.7427 -112.2150 -112.9220 -124.5832 1.3851 -0.2127 2.9460 4.3584 3.6514 -8.0098 1.3851 -0.2127 2.9460 -77.8826 2.5234 5.7345 -22.3818 -7.6780 2.5301 1.5684 -1.8609 0.5212 -5.1163 -6444.0660 -1444.4380 -604.9552 -36.9209 -36.3698 -43.0727 24.0325 5.7789 4.0119 -1319.0592 -1266.7491 -353.2639 29.6712 -18.2577 -12.9953 0 -775.4816438 4.652E-9 2.129E-5 3.2403436,2.7147293,-5.9550728,1.0298089,-0.1581681,2.1903123 C01 [X(C20H24)] 0.2823557 -0.0730504 0.0176271 @ 0.000024925 0.000012640 -0.000000971 0.000001938 -0.000034951 -0.000015245 -0.000000447 -0.000003619 0.000025315 -0.000033461 -0.000000820 0.000024326 0.000012997 0.000001306 -0.000004864 -0.000018223 0.000068638 -0.000003186 -0.000008148 -0.000029135 -0.000014837 -0.000017387 0.000020710 -0.000009734 0.000019476 -0.000017436 0.000035905 0.000012932 -0.000003601 0.000027029 0.000053021 -0.000021252 0.000000990 -0.000036455 -0.000027540 -0.000026049 -0.000057594 -0.000066924 0.000005702 0.000043454 0.000044724 0.000006106 0.000030788 -0.000007973 -0.000009235 -0.000044830 0.000024288 0.000015142 -0.000053682 0.000017459 -0.000001554 0.000043484 0.000016168 0.000002425 0.000005428 -0.000058229 -0.000020765 0.000056366 0.000025636 -0.000006381 -0.000000495 0.000025095 0.000000649 0.000003595 0.000009464 0.000009596 0.000003086 0.000005054 0.000005553 0.000012830 0.000005099 0.000016912 -0.000006441 -0.000007656 0.000005775 -0.000004227 -0.000009625 -0.000015202 -0.000010529 -0.000007785 -0.000002511 0.000002376 -0.000011874 0.000007566 0.000009433 -0.000008798 0.000012545 0.000008239 -0.000006021 -0.000011198 0.000000585 -0.000021573 -0.000000782 0.000000657 0.000005246 0.000005904 0.000013400 -0.000002691 0.000000151 -0.000018683 0.000014705 0.000002725 0.000002807 0.000024663 0.000018347 0.000004701 0.000009227 0.000000195 0.000013727 0.000009479 -0.000012812 -0.000014916 0.000008640 -0.000028304 -0.000003958 -0.000012217 0.000008419 -0.000017700 -0.000004757 0.000015491 -0.000003813 0.000014524 -0.000000796 -0.000003037 -0.000010245 -0.000021620 -0.000023666 0.000003345 -0.000010630 -0.000002554 0.000008609 -0.000036093 240.21399999999988 AuxInfo=1/0/N:20,10,8,7,18,19,16,5,15,12,9,3,4,17,14,13,11,6,2,1/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44CCCCCC3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s1;s6s9;s6;s11;s13;s12s14;s13;s14;s16;s17s18;s17;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000188189 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,10,8,7,18,19,16,5,15,12,9,3,4,17,14,13,11,6,2,1/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44CCCCCC3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s1;s6s9;s6;s11;s13;s12s14;s13;s14;s16;s17s18;s17;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11505.inp" -scrdir="/scratch/" chk=000188189-Freq.chk nprocshared=4 mem=3GB #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 000188189 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000138 0.000036 0.009354 0.003132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.436737e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.2744025349 248 576 248 72 72 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 44 44 44 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 0 240.21399999999988 AuxInfo=1/0/N:20,10,8,7,18,19,16,5,15,12,9,3,4,17,14,13,11,6,2,1/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44CCCCCC3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s1;s6s9;s6;s11;s13;s12s14;s13;s14;s16;s17s18;s17;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562776 0.000000 1.559416 2.564001 0.000000 1.553403 2.521924 2.563220 0.000000 2.607572 1.563416 2.962796 3.177892 0.000000 2.571378 1.530141 3.933606 2.906054 2.520502 0.000000 2.615856 3.011271 1.545836 3.203610 2.537733 4.404856 0.000000 3.043319 2.583504 2.537368 3.805841 1.543608 3.911202 1.544221 0.000000 2.583783 3.019780 3.956024 1.546049 3.877945 2.552538 4.624996 4.917606 0.000000 1.552332 2.547683 2.513391 2.544511 3.946899 3.132906 3.928136 4.380025 3.043391 0.000000 2.952815 2.578606 4.454648 2.582074 3.486607 1.406728 5.016190 4.838115 1.527015 3.372425 0.000000 3.861210 2.538806 5.090480 4.336443 3.197462 1.433632 5.440225 4.611077 3.863154 4.247455 2.451964 0.000000 4.388036 3.899344 5.902632 3.918142 4.692933 2.470887 6.430335 6.142303 2.569824 4.609757 1.449963 2.829192 0.000000 5.265493 4.405689 6.739871 5.091962 5.091668 2.878330 7.184614 6.610387 3.906495 5.450423 2.515318 2.454026 1.451611 0.000000 5.018178 3.838531 6.360405 5.228481 4.438427 2.469900 6.723781 5.916231 4.386101 5.267146 2.859418 1.391399 2.476796 1.434492 0.000000 5.279256 5.097562 6.775168 4.477933 5.868403 3.793085 7.343960 7.254280 2.952538 5.403562 2.519293 4.264876 1.436231 2.478158 3.779990 0.000000 6.674566 5.851617 8.166536 6.394391 6.482420 4.324380 8.604026 8.014423 5.082096 6.776325 3.837447 3.782432 2.512559 1.446107 2.513706 2.859084 0.000000 6.636960 6.340922 8.146794 5.871819 7.063197 4.934560 8.689829 8.506296 4.347928 6.690993 3.794881 5.104608 2.463741 2.840646 4.274633 1.395677 2.462936 0.000000 7.234594 6.654875 8.758135 6.696339 7.322387 5.144575 9.245859 8.836720 5.235873 7.286642 4.307211 4.907433 2.857324 2.453564 3.776523 2.450680 1.400808 1.427338 0.000000 7.766492 6.747987 9.203898 7.668284 7.278719 5.275456 9.575966 8.797403 6.457104 7.855205 5.094589 4.368322 3.909572 2.579390 2.976978 4.378016 1.519071 3.852672 2.530520 0.000000 2.172544 1.112800 2.848896 3.469915 2.161581 2.151867 3.414346 2.827679 3.954949 2.663549 3.384572 2.669662 4.575258 4.848433 4.035085 5.850503 6.266993 7.022824 7.197334 6.993056 0.000000 2.185168 3.516851 1.109354 2.746434 3.970081 4.736439 2.192546 3.504432 4.194070 2.779436 5.005460 5.992857 6.429118 7.416932 7.193432 7.118392 8.807176 8.509347 9.262541 9.941107 3.856523 0.000000 2.179317 2.870259 1.111042 3.505321 3.383157 4.305560 2.166167 2.801761 4.747946 2.632467 5.040297 5.266318 6.455163 7.140746 6.593778 7.432133 8.575461 8.769764 9.273904 9.501507 2.707089 1.777502 0.000000 2.189063 3.492765 2.771435 1.108328 4.141417 3.952538 3.548345 4.497955 2.178395 2.800587 3.502967 5.385597 4.732541 6.003835 6.243297 5.055018 7.242610 6.434485 7.402476 8.578588 4.323495 2.490084 3.732897 0.000000 2.186242 2.755475 2.796087 1.106254 2.819679 3.216845 2.855167 3.384215 2.175234 3.503564 2.998862 4.559678 4.267603 5.369381 5.458232 4.839626 6.655221 6.192246 6.979433 7.888501 3.800845 3.071782 3.837383 1.774243 0.000000 3.546770 2.187054 3.966245 4.153203 1.107296 2.733796 3.504411 2.192101 4.600121 4.714095 3.872436 2.879074 4.851218 4.932507 4.053581 6.135022 6.252292 7.195434 7.241502 6.840688 2.457423 5.017028 4.206734 5.172036 3.808750 0.000000 2.926193 2.195575 3.391865 2.915068 1.108318 2.726652 2.820882 2.180465 3.518861 4.378627 3.291014 3.542998 4.418745 4.969098 4.573329 5.434034 6.292869 6.623032 6.987918 7.199958 3.081501 4.221492 4.078296 3.877914 2.251171 1.769713 0.000000 2.928044 3.420812 2.194629 2.937666 2.816456 4.583754 1.108551 2.179905 4.354225 4.355677 4.934696 5.720701 6.295280 7.172333 6.890854 7.056988 8.539866 8.397785 9.055683 9.600653 4.093412 2.522978 3.092749 3.199638 2.290757 3.828054 2.646568 0.000000 3.556753 4.018323 2.182071 4.187475 3.504104 5.465291 1.107517 2.192250 5.662976 4.686212 6.109072 6.444644 7.530498 8.272271 7.759612 8.432630 9.696952 9.786013 10.351108 10.641979 4.244770 2.523065 2.468804 4.350584 3.854869 4.355650 3.832240 1.775717 0.000000 3.414605 2.858888 2.802790 4.505876 2.182134 4.252166 2.178529 1.110282 5.575199 4.471870 5.363045 4.754415 6.650446 6.980905 6.117615 7.855208 8.392016 9.084163 9.317497 9.060807 2.651461 3.816062 2.608957 5.172926 4.286974 2.512666 3.095673 3.092622 2.505659 0.000000 4.062348 3.539324 3.505810 4.599457 2.185536 4.702737 2.194133 1.107365 5.679800 5.459455 5.583231 5.281428 6.803417 7.212494 6.507258 7.888232 8.562390 9.093778 9.389282 9.285269 3.825543 4.357835 3.808878 5.271074 3.963556 2.528861 2.498622 2.507516 2.541650 1.781495 0.000000 3.005545 3.679396 4.370986 2.185069 4.778355 3.196471 5.308887 5.733789 1.110199 2.900445 2.153607 4.419214 2.895601 4.242889 4.837225 3.003473 5.298511 4.328086 5.312523 6.705088 4.437423 4.436680 5.055145 2.399260 3.066375 5.501569 4.551780 5.122691 6.281419 6.281065 6.583666 0.000000 3.509527 3.893559 4.722572 2.170715 4.449941 3.346844 5.167668 5.490381 1.107535 4.105203 2.169698 4.548673 2.781823 4.182106 4.880683 2.745564 5.176769 4.067183 5.110868 6.615709 4.909580 4.870733 5.625476 2.589364 2.385130 5.143427 3.833511 4.674017 6.189818 6.282771 6.101089 1.766221 0.000000 2.218679 2.790788 3.501084 2.835167 4.312960 2.796281 4.796501 5.056841 2.727225 1.103802 2.815131 3.798597 3.833314 4.642879 4.599903 4.588902 5.888678 5.800147 6.358062 6.983504 2.949908 3.805653 3.664117 3.212811 3.847993 4.937989 4.661393 5.125397 5.651179 5.183667 6.109425 2.385861 3.811661 0.000000 2.202826 3.520045 2.774821 2.786632 4.787140 4.107357 4.272006 5.041153 3.387238 1.107240 4.094326 5.295755 5.283327 6.274775 6.247398 5.849549 7.541061 7.144962 7.895610 8.706397 3.711603 2.580936 2.971163 2.585827 3.796164 5.656767 5.101808 4.594469 4.897118 5.187944 6.088728 3.018212 4.328150 1.790145 0.000000 2.199142 2.820123 2.726434 3.512537 4.183549 3.584153 4.132883 4.433532 4.066555 1.106891 4.142339 4.438342 5.332711 5.957551 5.542806 6.258210 7.288049 7.487707 7.937937 8.214340 2.477408 3.121416 2.370288 3.801258 4.355300 4.821383 4.847587 4.797554 4.744330 4.246398 5.540827 3.954290 5.148026 1.782277 1.787996 0.000000 4.170803 2.697603 5.156313 4.933252 3.148623 2.180317 5.404954 4.370871 4.730464 4.574489 3.434878 1.097746 3.926774 3.448541 2.158076 5.362435 4.669065 6.177439 5.886362 4.999159 2.446550 6.157322 5.142544 5.976728 5.100317 2.584533 3.759869 5.851671 6.308387 4.292870 5.001686 5.295809 5.473972 4.298668 5.673291 4.519164 0.000000 5.973716 4.693866 7.244456 6.285732 5.174227 3.456363 7.550190 6.600072 5.480421 6.181580 3.953742 2.155453 3.473380 2.193453 1.094516 4.666304 2.747437 4.925276 4.138205 2.601859 4.721792 8.130341 7.381959 7.311790 6.481745 4.600546 5.385185 7.778022 8.546889 6.694951 7.122631 5.909131 5.958375 5.520007 7.194251 6.330428 2.479619 0.000000 5.104584 5.234753 6.525946 4.074442 6.013438 4.152712 7.136555 7.271788 2.572954 5.228329 2.754913 4.917250 2.195980 3.474874 4.667205 1.093769 3.952635 2.153167 3.437394 5.471418 6.074413 6.709144 7.273314 4.447070 4.470261 6.458672 5.502251 6.753845 8.189928 7.942927 7.918841 2.479353 2.143201 4.509086 5.484216 6.196413 5.997340 5.626939 0.000000 7.403231 7.256704 8.885603 6.499842 7.974038 5.910779 9.447569 9.375835 4.973966 7.417536 4.680428 6.175559 3.457021 3.936499 5.370518 2.163605 3.446056 1.095940 2.185742 4.715731 7.980947 9.145918 9.560518 6.925599 6.819173 8.172506 7.464690 9.078601 10.529287 10.002029 9.951847 4.841046 4.540286 6.535465 7.747050 8.272613 7.255761 6.003885 2.479058 0.000000 8.329202 7.735170 9.854453 7.774602 8.374263 6.217914 10.332688 9.897683 6.299584 8.346540 5.403673 5.889169 3.953757 3.450258 4.670221 3.436121 2.162213 2.185873 1.096560 2.725354 8.250485 10.351909 10.363137 8.454837 8.043483 8.243373 8.026771 10.127731 11.438694 10.372276 10.421893 6.333276 6.117722 7.392613 8.936919 8.981327 6.818678 4.851114 4.330213 2.505362 0.000000 7.875791 6.711400 9.227829 7.811340 7.016251 5.316994 9.430169 8.517506 6.726556 8.148248 5.310242 4.289583 4.271636 2.903847 2.967659 4.900660 2.185403 4.511159 3.272946 1.106770 6.957019 10.038059 9.528025 8.791474 7.893935 6.449495 6.922661 9.449335 10.475562 8.786079 8.892429 7.137123 6.858136 7.378612 9.061645 8.475667 4.788192 2.411581 5.977817 5.402882 3.502650 0.000000 8.742914 7.788340 10.207011 8.546315 8.317382 6.293427 10.589993 9.846278 7.251906 8.794295 5.978434 5.453347 4.682258 3.491927 4.063021 4.868064 2.169859 4.043551 2.617417 1.102911 8.066289 10.903636 10.536543 9.410516 8.766959 7.897208 8.175967 10.564374 11.666996 10.141540 10.316196 7.436948 7.310246 7.879917 9.593734 9.192756 6.102028 3.694005 5.935575 4.707869 2.343325 1.784481 0.000000 7.783012 6.740049 9.202451 7.882894 7.402050 5.329834 9.676280 8.871668 6.737741 7.712288 5.327530 4.293358 4.282351 2.911537 2.968927 4.903464 2.186317 4.507251 3.268328 1.106813 6.814986 9.964451 9.375788 8.791108 8.204764 6.934686 7.484797 9.822399 10.712050 9.004800 9.432012 6.898415 7.060718 6.820458 8.594055 7.940524 4.783574 2.396785 5.978731 5.394809 3.493937 1.780061 1.784060 0.000000 C20H24 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 0 240.21399999999988 AuxInfo=1/0/N:20,10,8,7,18,19,16,5,15,12,9,3,4,17,14,13,11,6,2,1/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44CCCCCC3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s5s7;s4;s1;s6s9;s6;s11;s13;s12s14;s13;s14;s16;s17s18;s17;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8080570 0.1999350 0.1770265 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= 71368 LenC2= 12817 LenP2D= 41451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.15D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -775.097436414085 -775.223614662776 -0.126178248690 -775.471239961062 -0.247625298286 -775.473956444441 -0.002716483379 -775.480563419014 -0.006606974573 -775.481395133708 -0.000831714694 -775.481421980765 -0.000026847057 -775.481427546241 -0.000005565475 -775.481653206221 -0.000225659980 -775.481661014137 -0.000007807917 -775.481657586814 0.000003427324 -775.481661527428 -0.000003940615 -775.481661651259 -0.000000123831 -775.481661651794 -0.000000000535 -775.481661651876 -0.000000000082 -775.481661651872 0.000000000004 -775.481661652 16 7.712056984551e+02 -4.871063119404e+03 1.788101356762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.52D+02 1.27D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.35D+02 2.24D+00. 132 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.21D-01 6.04D-02. 132 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.23D-04 8.70D-04. 65 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.37D-08 8.92D-06. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.32D-12 8.55D-08. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.19D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 599 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.172 9.085 211.031 5.496 12.680 137.040 501.023 34.577 440.246 22.026 52.983 237.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6610.400S 2017-10-26T00:47:37.000+02:00 -9.90897 -9.90528 -9.90438 -9.90403 -9.90310 -9.90067 -9.89773 -9.89705 -9.89445 -9.89440 -9.89408 -9.89362 -9.89288 -9.88828 -9.88583 -9.88583 -9.88575 -9.88504 -9.88369 -9.87292 -0.79118 -0.76809 -0.73587 -0.71627 -0.69886 -0.68312 -0.67312 -0.64599 -0.63753 -0.61047 -0.60236 -0.56182 -0.55582 -0.54885 -0.52519 -0.51133 -0.49767 -0.45998 -0.44702 -0.44046 -0.43073 -0.41265 -0.40306 -0.39611 -0.38439 -0.37987 -0.37374 -0.36946 -0.36721 -0.36058 -0.35855 -0.35255 -0.34078 -0.33836 -0.32758 -0.32233 -0.32002 -0.31580 -0.31333 -0.30339 -0.29535 -0.28995 -0.28690 -0.28395 -0.27393 -0.26962 -0.25502 -0.24911 -0.24273 -0.22927 -0.20665 -0.18013 -0.06042 -0.03201 0.00641 0.05269 0.08040 0.08510 0.09446 0.09806 0.10078 0.10932 0.11324 0.12143 0.12632 0.13091 0.13517 0.13681 0.14015 0.14248 0.14758 0.15136 0.15590 0.16100 0.16324 0.16811 0.17143 0.17700 0.17798 0.18317 0.18575 0.18875 0.19355 0.19829 0.20350 0.20789 0.21950 0.22214 0.22554 0.23128 0.23468 0.24119 0.25034 0.25154 0.25661 0.26067 0.26473 0.26856 0.27751 0.28158 0.29253 0.29970 0.30482 0.30747 0.31016 0.32419 0.32788 0.33032 0.33832 0.34911 0.35355 0.36178 0.36392 0.37143 0.37259 0.37675 0.38014 0.38644 0.39059 0.39612 0.40157 0.40508 0.41252 0.41330 0.41908 0.42738 0.43201 0.43943 0.44432 0.44621 0.45533 0.46420 0.47215 0.47906 0.49730 0.50078 0.50560 0.51805 0.53431 0.54300 0.54578 0.55558 0.56389 0.56878 0.58062 0.59759 0.60367 0.61630 0.62209 0.62926 0.64216 0.66603 0.66984 0.68372 0.69845 0.70811 0.73290 0.74409 0.75829 0.81202 0.82812 0.85347 0.86933 0.88825 0.89628 0.91190 0.92921 0.93507 0.96208 0.96365 0.98286 0.99125 1.00021 1.00344 1.02440 1.02766 1.03221 1.04870 1.07631 1.08173 1.08996 1.09927 1.10376 1.12363 1.13008 1.14236 1.15550 1.16681 1.18214 1.19266 1.20242 1.20535 1.22190 1.23025 1.23261 1.24155 1.27396 1.28833 1.32724 1.34367 1.36640 1.39678 1.43337 1.44174 1.46909 1.49000 1.52152 1.54807 22.32394 22.50022 22.52088 22.58047 22.59639 22.61229 22.62871 22.64174 22.64934 22.66533 22.68551 22.68863 22.70448 22.71343 22.71911 22.73331 22.75975 22.79549 22.79750 22.84788 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.391265 -0.267345 -0.484663 -0.545123 -0.478475 0.372318 -0.416058 -0.396006 -0.552355 -0.794983 0.070257 -0.479092 0.236308 0.217570 -0.455421 -0.417503 0.328713 -0.261632 -0.464853 -0.837093 0.205381 0.196526 0.193380 0.208952 0.218902 0.214248 0.220080 0.206260 0.196431 0.186296 0.204788 0.234146 0.217913 0.243414 0.209039 0.208873 0.235227 0.240069 0.245493 0.221790 0.230055 0.231217 0.235265 0.230427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C C C C C C C C C 0.391265 -0.061964 -0.094757 -0.117269 -0.044147 0.372318 -0.013367 -0.004922 -0.100296 -0.133657 0.070257 -0.243864 0.236308 0.217570 -0.215353 -0.172010 0.328713 -0.039842 -0.234797 -0.140184 0.00000 2.81202630e-01 7.79236272e-02 -1.57645841e-02 2.99172317e+02 9.08546299e+00 2.11031297e+02 5.49586879e+00 1.26796879e+01 1.37040496e+02 -11.8016 -0.0006 -0.0003 -0.0002 2.2247 12.4745 48.6671 61.9875 113.7113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5838 61.8102 113.6740 132.7831 160.2128 175.3879 186.7498 200.5861 212.2287 226.0037 245.9418 262.9498 285.8256 313.3101 326.4280 349.7200 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