Gaussian 09 GINC-KIMIK2072 CBGUSER 000297952 EM64L-G09RevD.01 21-Apr-2018 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 286.22279999999984 0 1 AuxInfo=1/0/N:22,23,14,20,17,19,7,9,18,10,21,13,8,11,5,15,6,12,16,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,12.3,14.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCCCCC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s2;s3s12;s1s4s8;s11;s3s13;s15;s17s19;s4;s21;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s14;s17;s18;s3;s19;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13294.inp" -scrdir="/scratch/" chk=000297952.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 000297952 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 16 6 10 14 15 18 38 16 21 41 6 7 11 24 9 25 8 26 27 10 16 28 13 29 30 31 32 12 17 13 15 18 33 34 35 19 20 36 37 20 39 40 22 23 42 43 44 45 46 47 48 1.2216 1.4956 1.4964 1.492 1.4024 1.4252 0.9988 1.3949 1.4918 1.0125 1.5679 1.5407 1.5103 1.1197 1.5615 1.1233 1.5368 1.1097 1.1053 1.5444 1.5301 1.119 1.4823 1.106 1.1112 1.1135 1.1117 1.405 1.3852 1.4398 1.4235 1.382 1.103 1.1 1.1016 1.4129 1.4241 1.0854 1.073 1.3861 1.083 1.0906 1.5328 1.533 1.1276 1.096 1.0947 1.0973 1.0974 1.0959 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 6 6 10 15 15 18 16 16 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 26 7 7 7 10 10 16 6 6 6 13 13 29 2 2 2 8 8 31 5 5 12 11 11 13 9 9 12 2 2 2 33 33 34 3 3 12 1 1 4 11 11 20 3 3 13 15 15 20 17 17 19 4 4 4 22 22 23 21 21 21 43 43 44 21 21 21 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 14 14 18 38 38 21 41 41 7 11 24 11 24 24 5 9 25 9 25 25 8 26 27 26 27 27 10 16 28 16 28 28 13 29 30 29 30 30 8 31 32 31 32 32 12 17 17 13 15 15 12 18 18 33 34 35 34 35 35 12 19 19 4 8 8 20 36 36 13 37 37 20 39 39 19 40 40 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.7589 112.3754 110.6559 108.855 126.2646 124.8803 121.5682 121.5973 116.7851 111.123 111.0422 106.7801 109.3993 108.8913 109.5422 106.949 114.3438 106.6317 114.2735 106.9138 107.2368 109.931 109.7073 110.0027 110.3002 110.8545 105.9737 110.7683 109.6775 109.2385 108.8754 107.9486 110.3145 109.9237 109.7287 110.042 111.3827 109.608 106.0885 108.6548 113.7726 108.5917 109.7753 109.5247 106.4457 115.8632 126.9636 117.1668 128.4384 122.7218 108.8367 118.2696 134.8872 106.843 108.4753 115.0073 109.4705 108.1927 106.9717 108.4268 106.454 133.8988 119.6468 120.8751 123.8984 115.2257 120.3081 120.9504 118.7414 109.0104 120.8495 130.14 116.9574 121.2357 121.8069 123.1989 117.66 119.1411 109.3047 109.554 107.6122 111.4569 109.4552 109.3759 110.7956 112.5286 111.1923 107.3102 107.2766 107.4925 111.163 110.837 112.536 107.2303 107.5033 107.3241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 10 10 10 14 14 14 6 6 6 14 14 14 6 6 6 10 10 10 18 18 38 38 15 15 38 38 21 21 41 41 16 16 16 41 41 41 7 7 7 11 11 11 24 24 24 6 6 6 11 11 11 24 24 24 6 6 7 7 24 24 2 2 2 5 5 5 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 16 16 16 28 28 28 7 7 10 10 28 28 6 6 29 29 30 30 5 5 17 17 5 5 12 12 11 11 15 15 11 11 13 13 9 9 12 12 3 3 12 12 11 11 36 36 15 15 39 39 4 4 4 23 23 23 42 42 42 4 4 4 22 22 22 42 42 42 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 9 25 5 9 25 8 31 32 8 31 32 33 34 35 33 34 35 12 19 12 19 13 37 13 37 1 8 1 8 22 23 42 22 23 42 2 9 25 2 9 25 2 9 25 8 26 27 8 26 27 8 26 27 12 17 12 17 12 17 13 29 30 13 29 30 13 29 30 10 16 28 10 16 28 10 16 28 2 31 32 2 31 32 2 31 32 1 4 1 4 1 4 12 18 12 18 12 18 13 15 13 15 20 36 20 36 9 18 9 18 3 19 3 19 3 37 3 37 20 39 20 39 19 40 19 40 17 40 17 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -61.9807 65.5785 -176.0888 172.1182 -60.3226 58.0101 62.5363 -60.073 -178.4034 -170.6418 66.7488 -51.5815 -168.2365 70.4926 -51.8418 64.7296 -56.5413 -178.8757 0.2633 -179.5087 -179.8193 0.4087 -0.1432 179.9435 179.938 0.0247 1.423 -178.8996 178.7824 -1.5402 -122.1652 115.4412 -3.3838 60.3542 -62.0394 179.1356 57.901 -69.6995 171.8183 179.916 52.3154 -66.1668 -60.7207 171.6787 53.1965 -56.0564 65.4025 -178.3994 -179.0217 -57.5627 58.6354 61.2868 -177.2543 -61.0561 -26.63 154.3227 96.3832 -82.6641 -144.3264 36.6263 -174.3703 62.8114 -53.561 -50.6575 -173.4757 70.1518 67.6411 -55.1771 -171.5495 55.4002 175.6033 -63.3782 -65.7036 54.4996 175.5181 177.2371 -62.5597 58.4588 -57.435 67.5599 -175.9082 -178.1155 -53.1206 63.4113 62.1208 -172.8843 -56.3524 -100.1882 80.1453 21.1607 -158.5058 139.4451 -40.2214 24.5872 -155.6062 146.4254 -33.7681 -96.4832 83.3234 1.627 -179.0909 -179.2286 0.0536 178.9047 -1.1886 -0.1318 179.7749 -0.5789 179.5643 -179.9408 0.2024 -179.6931 0.1179 -0.2872 179.5238 -179.8594 0.0433 -0.0374 179.8653 179.5464 -0.3651 -0.2019 179.8866 0.0427 -179.9792 -179.866 0.1121 0.1278 -179.8499 -179.9612 0.061 176.8621 -62.9985 57.6549 -61.8913 58.2481 178.9015 59.2329 179.3723 -59.9743 -58.1176 -177.2747 62.534 -179.2188 61.624 -58.5673 59.6107 -59.5464 -179.7377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15367 LenP2D= 48127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.85D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00175 0.00296 0.00335 0.00470 0.00500 0.00609 0.00784 0.00881 0.00974 0.01202 0.01413 0.01485 0.01509 0.01641 0.01780 0.01900 0.01916 0.01955 0.01992 0.02042 0.02097 0.02150 0.02457 0.02639 0.03412 0.03550 0.03861 0.03951 0.04221 0.04311 0.04500 0.04636 0.04764 0.04861 0.05170 0.05224 0.05422 0.05483 0.05517 0.05559 0.05579 0.05684 0.05789 0.05901 0.06003 0.06559 0.06744 0.07009 0.07295 0.07923 0.08549 0.08932 0.09115 0.09965 0.11390 0.12654 0.14291 0.14818 0.15641 0.15918 0.15957 0.15999 0.16000 0.16000 0.16001 0.16002 0.16010 0.16014 0.16023 0.16026 0.16085 0.16321 0.16785 0.17171 0.17429 0.17862 0.18971 0.20397 0.21669 0.22145 0.22869 0.23497 0.23831 0.24205 0.24702 0.24832 0.25349 0.25840 0.27025 0.27390 0.28137 0.28888 0.29513 0.29744 0.30443 0.30925 0.31108 0.31384 0.31618 0.31813 0.32101 0.32245 0.32457 0.32482 0.32643 0.32874 0.33042 0.33143 0.33225 0.33355 0.33463 0.33506 0.33759 0.33890 0.34000 0.34093 0.34130 0.34236 0.34335 0.34683 0.34926 0.35436 0.35937 0.37008 0.37673 0.40398 0.40666 0.41540 0.43128 0.43365 0.45471 0.45892 0.46817 0.47400 0.47997 0.49306 0.81176 RFO step: Lambda=-2.36591073D-08. 1 2 3 0.00109302 0.00000100 0.00000000 0.00000051 0.00000015 0.00000015 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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2.01580 2.10430 2.09958 2.07929 1.90375 2.10214 2.27729 2.03837 2.13874 2.10606 2.13901 2.07282 2.07134 1.93209 1.92864 1.82691 1.95546 1.90485 1.91134 1.92761 1.93961 1.93083 1.88103 1.89109 1.89208 1.93371 1.92621 1.94077 1.89102 1.89178 1.87862 -1.03242 1.19886 -3.03258 2.92808 -1.12382 0.92793 1.03302 -1.09559 3.12460 -2.91556 1.23901 -0.82398 -2.91352 1.26375 -0.85132 1.03538 -1.07054 3.09758 0.00398 -3.12998 3.13637 0.00240 -0.00562 3.13960 -3.13810 0.00711 0.00603 -3.12640 -3.12552 0.02523 -1.96862 2.13777 0.08160 1.16297 -1.01382 -3.06999 0.98233 -1.25411 2.98207 -3.12950 0.91726 -1.12975 -1.04635 3.00041 0.95340 -0.97519 1.13723 -3.10118 3.13738 -1.03338 1.01140 1.03802 -3.13274 -1.08797 -0.46856 2.68597 1.69337 -1.43529 -2.51347 0.64105 -3.07465 1.07062 -0.96091 -0.89201 -3.02993 1.22173 1.15608 -0.98184 -3.01337 0.94800 3.06358 -1.10634 -1.17776 0.93782 3.05108 3.06491 -1.10270 1.01057 -0.95338 1.22968 -3.02629 -3.07397 -0.89091 1.13630 1.10752 -2.99260 -0.96539 -1.17121 1.96127 0.94655 -2.20416 3.02004 -0.13067 0.44503 -2.69913 2.55697 -0.58719 -1.65863 1.48039 0.03125 -3.13258 -3.12196 -0.00261 3.12190 -0.02572 -0.00671 3.12886 -0.02402 3.11947 3.13738 -0.00232 -3.12397 0.01124 -0.00102 3.13419 -3.13448 0.00301 0.00477 -3.14093 3.12327 -0.01218 -0.00982 3.13791 0.00790 -3.13977 -3.12774 0.00778 0.00063 -3.13489 3.13621 0.00069 3.09323 -1.10320 0.99958 -1.02849 1.05826 -3.12214 1.09141 -3.10502 -1.00224 -0.99926 -3.09378 1.10585 3.12053 1.02601 -1.05755 1.00437 -1.09015 3.10947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.005853 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.242407e-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 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 16 6 10 14 15 18 38 16 21 41 6 7 11 24 9 25 8 26 27 10 16 28 13 29 30 31 32 12 17 13 15 18 33 34 35 19 20 36 37 20 39 40 22 23 42 43 44 45 46 47 48 1.2722 1.4862 1.4787 1.4735 1.4019 1.4169 1.0172 1.387 1.4794 1.0226 1.5685 1.5552 1.5232 1.1092 1.579 1.1094 1.5526 1.1064 1.1067 1.5501 1.5333 1.1099 1.5094 1.1061 1.1085 1.116 1.1071 1.4116 1.4088 1.4392 1.4269 1.3932 1.1059 1.1179 1.1053 1.4151 1.4308 1.097 1.0888 1.4145 1.0956 1.0963 1.5464 1.5451 1.1051 1.1053 1.1074 1.1038 1.1039 1.105 1.1077 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 6 6 10 15 15 18 16 16 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 26 7 7 7 10 10 16 6 6 6 13 13 29 2 2 2 8 8 31 5 5 12 11 11 13 9 9 12 2 2 2 33 33 34 3 3 12 1 1 4 11 11 20 3 3 13 15 15 20 17 17 19 4 4 4 22 22 23 21 21 21 43 43 44 21 21 21 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 14 14 18 38 38 21 41 41 7 11 24 11 24 24 5 9 25 9 25 25 8 26 27 26 27 27 10 16 28 16 28 28 13 29 30 29 30 30 8 31 32 31 32 32 12 17 17 13 15 15 12 18 18 33 34 35 34 35 35 12 19 19 4 8 8 20 36 36 13 37 37 20 39 39 19 40 40 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 114.5259 114.5662 113.1061 109.4556 125.7244 124.8177 123.36 118.5643 118.0736 110.4857 111.3633 106.0915 111.4401 107.5105 109.734 108.347 114.2149 106.7013 113.6987 106.7409 106.634 110.7498 110.4439 109.4235 109.1464 110.3101 106.6855 109.9912 110.266 108.4465 109.7799 107.8322 110.4806 109.3991 109.2025 109.461 111.6761 110.4116 106.6348 110.7465 113.5868 107.7856 108.1739 109.5625 106.8694 116.4071 126.7396 116.8495 127.7221 122.8658 109.4021 118.7361 135.0892 106.1745 109.49 114.3737 109.4712 107.4705 107.9473 107.8852 105.89 133.7416 120.3671 122.4705 122.0323 115.4952 120.5669 120.2977 119.1345 109.0768 120.444 130.4788 116.7903 122.5405 120.6683 122.5564 118.7637 118.6791 110.6953 110.5126 104.6724 112.0302 109.1511 109.5081 110.4466 111.126 110.6343 107.7743 108.3524 108.4054 110.7947 110.3627 111.1963 108.3455 108.3924 107.6391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 10 10 10 14 14 14 6 6 6 14 14 14 6 6 6 10 10 10 18 18 38 38 15 15 38 38 21 21 41 41 16 16 16 41 41 41 7 7 7 11 11 11 24 24 24 6 6 6 11 11 11 24 24 24 6 6 7 7 24 24 2 2 2 5 5 5 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 16 16 16 28 28 28 7 7 10 10 28 28 6 6 29 29 30 30 5 5 17 17 5 5 12 12 11 11 15 15 11 11 13 13 9 9 12 12 3 3 12 12 11 11 36 36 15 15 39 39 4 4 4 23 23 23 42 42 42 4 4 4 22 22 22 42 42 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 9 25 5 9 25 8 31 32 8 31 32 33 34 35 33 34 35 12 19 12 19 13 37 13 37 1 8 1 8 22 23 42 22 23 42 2 9 25 2 9 25 2 9 25 8 26 27 8 26 27 8 26 27 12 17 12 17 12 17 13 29 30 13 29 30 13 29 30 10 16 28 10 16 28 10 16 28 2 31 32 2 31 32 2 31 32 1 4 1 4 1 4 12 18 12 18 12 18 13 15 13 15 20 36 20 36 9 18 9 18 3 19 3 19 3 37 3 37 20 39 20 39 19 40 19 40 17 40 17 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -59.1643 68.675 -173.7679 167.7683 -64.3924 53.1648 59.2071 -62.7526 179.0442 -167.0435 70.9968 -47.2064 -166.9454 72.3925 -48.7921 59.3245 -61.3377 177.4777 0.2334 -179.3358 179.707 0.1378 -0.3248 179.8801 -179.8043 0.4006 0.3537 -179.1375 -179.1125 1.3963 -112.9725 122.3156 4.5066 66.4962 -58.2158 -176.0247 56.2764 -71.8566 170.854 -179.3122 52.5548 -64.7346 -59.9593 171.9077 54.6183 -55.8592 65.1742 -177.6737 179.7734 -59.1932 57.9589 59.4898 -179.4768 -62.3247 -26.8392 153.8984 97.0329 -82.2295 -144.0012 36.7364 -176.1718 61.3278 -55.0682 -51.119 -173.6194 69.9846 66.2325 -56.268 -172.6639 54.3095 175.5209 -63.3918 -67.4885 53.7229 174.8102 175.6023 -63.1863 57.901 -54.6358 70.4429 -173.4028 -176.1379 -51.0592 65.0951 63.4458 -171.4755 -55.3212 -67.0517 112.4419 54.2855 -126.2208 173.0826 -7.4238 25.5112 -154.6467 146.5221 -33.6358 -95.0143 84.8279 1.7859 -179.4902 -178.8766 -0.1527 178.878 -1.469 -0.3815 179.2715 -1.3821 178.7339 179.7543 -0.1296 -178.9936 0.6457 -0.0638 179.5755 -179.5829 0.1848 0.2729 -179.9593 178.9579 -0.6914 -0.5619 179.7889 0.4522 -179.8955 -179.2048 0.4475 0.0349 -179.6177 179.6911 0.0385 177.2702 -63.1705 57.3063 -58.8846 60.6746 -178.8486 62.5732 -177.8676 -57.3908 -57.2181 -177.2227 63.397 178.8345 58.83 -60.5504 57.5822 -62.4224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:22,23,14,20,17,19,7,9,18,10,21,13,8,11,5,15,6,12,16,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,12.3,14.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCCCCC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s2;s3s12;s1s4s8;s11;s3s13;s15;s17s19;s4;s21;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s14;s17;s18;s3;s19;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.249541 0.000000 7.833978 6.072602 0.000000 2.277492 4.914205 8.392838 0.000000 4.653328 2.462173 4.706473 4.564216 0.000000 4.835694 1.495592 4.635917 5.366431 1.567899 0.000000 3.329840 2.911374 5.410879 3.168907 1.540682 2.563798 0.000000 2.432778 2.470365 6.686595 2.471125 2.519846 2.963326 1.536779 0.000000 4.992561 2.569128 3.756921 5.991368 2.628599 1.561503 3.212101 3.772595 0.000000 2.783829 1.496388 6.617496 3.747834 2.935608 2.491489 2.535735 1.544381 3.113371 0.000000 5.724569 3.814471 3.611511 5.553297 1.510348 2.537715 2.490111 3.849405 3.022282 4.324933 0.000000 6.179306 4.222031 2.263602 6.440801 2.471139 2.765472 3.325934 4.637304 2.508363 4.775038 1.404996 0.000000 5.950908 3.844159 2.285665 6.708155 2.968162 2.492601 3.693015 4.701635 1.482314 4.399756 2.561676 1.439792 0.000000 5.134324 1.491981 6.652403 6.148725 3.821735 2.482272 4.346759 3.801975 3.051694 2.457701 5.010015 5.139540 4.431910 0.000000 7.382808 5.630330 1.402378 7.585061 3.816270 4.156486 4.578825 5.978519 3.715482 6.175960 2.482462 1.423500 2.328698 6.467087 0.000000 1.221564 3.814446 7.574846 1.394942 3.870016 4.344418 2.507300 1.530121 4.828139 2.501071 4.995595 5.690669 5.708273 4.954863 6.928028 0.000000 6.610363 5.011581 4.175094 6.015070 2.591480 3.838189 3.328213 4.722702 4.399535 5.472767 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0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:22,23,14,20,17,19,7,9,18,10,21,13,8,11,5,15,6,12,16,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,12.3,14.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCCCCC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s2;s3s12;s1s4s8;s11;s3s13;s15;s17s19;s4;s21;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s14;s17;s18;s3;s19;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.364855 0.000000 7.610192 6.095925 0.000000 2.331703 4.819192 8.880840 0.000000 4.509981 2.477216 4.723653 4.818042 0.000000 4.785007 1.486177 4.666247 5.456135 1.568543 0.000000 3.098279 2.913744 5.485737 3.492765 1.555157 2.566368 0.000000 2.457385 2.492614 6.784426 2.470903 2.557345 2.986147 1.552611 0.000000 4.892860 2.574306 3.786735 6.167386 2.635253 1.579014 3.232568 3.825855 0.000000 2.986861 1.478691 6.706818 3.591801 2.949656 2.493936 2.541436 1.550075 3.166082 0.000000 5.508274 3.836488 3.613896 5.972248 1.523241 2.553687 2.543730 3.914293 3.035746 4.367897 0.000000 5.966889 4.254941 2.257569 6.880132 2.495097 2.801456 3.396724 4.727240 2.537391 4.851272 1.411609 0.000000 5.787399 3.866600 2.288824 7.050236 2.978442 2.520876 3.745774 4.785292 1.509399 4.480510 2.559273 1.439192 0.000000 5.365864 1.473489 6.715952 5.947722 3.825349 2.490129 4.354767 3.815564 3.121596 2.463290 5.027847 5.192423 4.503572 0.000000 7.140480 5.665176 1.401878 8.105398 3.842773 4.195875 4.660181 6.077012 3.753553 6.261738 2.492944 1.426889 2.339157 6.524214 0.000000 1.272218 3.833725 7.704311 1.386967 3.911031 4.370082 2.531939 1.533280 4.886487 2.522354 5.074404 5.798586 5.809679 4.980572 7.053557 0.000000 6.375785 5.051915 4.189133 6.521632 2.621536 3.872797 3.396902 4.795791 4.437448 5.526419 1.408834 2.402886 3.783242 6.287240 2.822849 5.845345 0.000000 6.880897 5.173875 1.416874 8.318125 4.328902 3.867391 5.044338 6.126392 2.682843 5.778743 3.642169 2.264776 1.393156 5.621020 2.301297 7.048310 4.624946 0.000000 7.843924 6.574010 2.590531 8.532035 4.426651 5.136937 5.199658 6.698919 4.986041 7.139281 2.908549 2.465755 3.676175 7.560929 1.415071 7.642909 2.495251 3.700874 0.000000 7.474661 6.280936 3.782743 7.792359 3.911917 4.968134 4.645172 6.120173 5.221713 6.791694 2.466235 2.774171 4.197960 7.423649 2.409889 7.081109 1.430825 4.633520 1.414492 0.000000 2.888098 6.201125 10.001375 1.479447 6.204467 6.842048 4.784340 3.878737 7.402648 4.875500 7.260630 8.108956 8.255226 7.249515 9.263594 2.523720 7.742518 9.452216 9.656836 8.933352 0.000000 3.900608 6.794425 11.230501 2.489387 7.243785 7.688351 5.942406 4.761637 8.318356 5.463888 8.449480 9.303218 9.337386 7.628219 10.536036 3.538239 9.003599 10.569137 10.995772 10.263386 1.546379 0.000000 4.024504 7.238613 10.493440 2.485571 6.783161 7.692433 5.372296 4.787610 8.311712 6.035109 7.640579 8.595502 8.966142 8.422405 9.623551 3.602317 7.853689 10.135433 9.802877 8.953951 1.545088 2.563398 0.000000 5.039282 2.667157 5.577693 4.843924 1.109158 2.157541 2.164886 2.759707 3.546893 3.266802 2.165972 3.347045 3.939784 3.973526 4.592421 4.196392 2.825893 5.265361 4.967023 4.215331 6.286765 7.219991 6.789628 0.000000 5.876052 2.094520 4.665264 6.384913 2.166435 1.109359 3.496154 3.932226 2.174127 3.410479 2.796896 2.969534 2.772537 2.657494 4.211589 5.387568 3.970928 3.957987 5.099763 4.963429 7.810682 8.606856 8.617689 2.402812 0.000000 2.793425 3.347876 5.027784 3.885103 2.201020 2.856116 1.106357 2.182065 2.937036 2.833460 2.796665 3.222151 3.354446 4.648391 4.391475 2.714399 3.757370 4.520232 5.081416 4.782474 4.984647 6.211077 5.626328 3.092515 3.875145 0.000000 3.473555 3.910898 5.906660 3.415921 2.188177 3.524864 1.106740 2.197350 4.222091 3.506957 2.771244 3.828555 4.483990 5.377151 4.904230 2.808847 3.156013 5.701436 5.153918 4.380348 4.600505 5.890228 4.870519 2.505279 4.325675 1.775394 0.000000 3.348413 2.747434 7.407809 2.531849 2.806737 3.373380 2.175529 1.109872 4.534144 2.165228 4.207300 5.232241 5.452663 4.028572 6.574484 2.184859 4.897980 6.833370 7.056177 6.302100 4.009372 4.736166 4.780426 2.548455 4.104560 3.087128 2.501822 0.000000 5.570612 2.843295 4.246631 6.903103 3.571771 2.205817 4.225407 4.571977 1.106094 3.588123 4.016156 3.409450 2.176016 2.826112 4.476084 5.616512 5.401726 2.962621 5.779551 6.127174 8.124842 8.906458 9.147412 4.342289 2.469234 3.956746 5.258030 5.234482 0.000000 4.008240 2.801776 4.288873 5.578266 2.962699 2.210935 2.988536 3.457607 1.108461 2.836490 3.497234 3.098101 2.161945 3.446822 4.275943 4.223971 4.861611 3.189356 5.474312 5.676875 6.689174 7.623919 7.653125 3.951575 3.091918 2.409354 3.996057 4.365298 1.775979 0.000000 2.618381 2.180011 6.446994 3.942029 3.423668 2.840845 2.849053 2.174199 2.914542 1.115950 4.634308 4.844203 4.248144 2.871840 6.185986 2.669248 5.877857 5.415748 7.185150 7.018186 5.031569 5.679744 6.255384 4.017009 3.848014 2.691243 3.857370 3.076516 3.281419 2.252348 0.000000 3.324977 2.100572 7.773470 3.588032 3.928466 3.422461 3.500219 2.185801 4.138213 1.107134 5.399939 5.929645 5.521065 2.596822 7.346785 2.802545 6.506207 6.796653 8.213244 7.814627 4.769189 5.040830 6.059066 4.040875 4.188963 3.854357 4.348062 2.461893 4.376847 3.814431 1.785541 0.000000 5.551570 2.116959 7.803569 5.866706 4.561562 3.422346 4.915239 4.054360 4.167811 2.712859 5.890794 6.197359 5.575297 1.105889 7.558020 5.080235 7.080948 6.716134 8.539662 8.297113 7.108470 7.267650 8.346211 4.535043 3.601471 5.305532 5.874384 4.095029 3.895531 4.357624 3.255873 2.372760 0.000000 5.380662 2.186417 6.591545 6.358523 4.370201 2.923597 4.760247 4.289677 2.962115 2.807835 5.442705 5.350589 4.397697 1.117895 6.616461 5.257976 6.792555 5.352100 7.787427 7.827409 7.555347 7.940616 8.806719 4.748036 3.210249 4.799824 5.846851 4.733518 2.395780 3.132505 2.772338 2.979643 1.793034 0.000000 6.341505 2.116296 6.577162 6.828083 4.047966 2.666021 4.912562 4.594488 3.362256 3.410995 5.063453 5.167797 4.526427 1.105326 6.405439 5.893984 6.259623 5.549646 7.412317 7.314547 8.187314 8.597827 9.281503 4.083657 2.354716 5.268146 5.885151 4.684134 2.943177 3.982863 3.864449 3.617304 1.788313 1.797329 0.000000 6.440580 5.261720 5.284844 6.192918 2.886552 4.311357 3.490952 4.723559 5.146482 5.653979 2.178898 3.409972 4.716460 6.567790 3.919173 5.737209 1.096999 5.664911 3.472130 2.186100 7.401924 8.627912 7.380814 2.721180 4.421878 4.090317 3.005834 4.606824 6.115097 5.513192 6.158814 6.533166 7.230787 7.203251 6.571909 0.000000 7.380532 5.708106 2.180887 8.993687 5.232142 4.548393 5.874472 6.819970 3.177804 6.287145 4.689429 3.337684 2.257357 5.926827 3.322857 7.670652 5.711596 1.088771 4.685889 5.696601 10.081086 11.137832 10.856293 6.176048 4.626429 5.270351 6.608456 7.585122 3.122211 3.579098 5.797382 7.238793 7.011344 5.471787 5.853987 6.745059 0.000000 8.508737 7.091723 1.017238 9.835601 5.727694 5.668258 6.465081 7.782493 4.735974 7.701924 4.557987 3.244598 3.263034 7.652055 2.159938 8.658339 4.974308 2.165219 2.980706 4.332552 10.917726 12.172557 11.372249 6.560672 5.618772 5.967417 6.837627 8.415683 5.099039 5.203861 7.399190 8.765138 8.748328 7.476224 7.473333 6.067503 2.551469 0.000000 8.816372 7.643493 2.975022 9.545563 5.522220 6.191835 6.258753 7.772013 5.940914 8.212864 4.003891 3.474554 4.546049 8.585343 2.206954 8.667007 3.484404 4.293613 1.095607 2.186794 10.623221 11.995406 10.703227 6.045058 6.108971 6.085668 6.165259 8.137803 6.670805 6.418893 8.215965 9.292697 9.583461 8.770234 8.396761 4.367017 5.155841 2.992995 0.000000 8.242616 7.208517 4.722046 8.365387 4.797395 5.955765 5.445034 6.889921 6.300389 7.688372 3.446967 3.870333 5.293602 8.385144 3.405738 7.790751 2.181496 5.678554 2.165918 1.096345 9.449976 10.800235 9.305626 4.944546 5.918603 5.652389 5.007074 6.971149 7.210417 6.734968 7.970977 8.678601 9.213929 8.847293 8.257260 2.492483 6.724651 5.140439 2.499540 0.000000 3.230229 4.786815 9.104000 1.022574 4.736094 5.461739 3.618798 2.582152 6.404771 3.769508 5.931346 6.986385 7.272488 5.934337 8.227697 2.079812 6.370870 8.597215 8.564282 7.701239 2.158316 2.855088 2.791641 4.528281 6.272004 4.264243 3.446965 2.189442 7.140018 5.974109 4.370716 3.702499 5.787466 6.509703 6.718765 5.902601 9.335198 10.078586 9.592601 8.209831 0.000000 2.363011 6.302844 9.713310 2.058707 6.320569 6.863434 4.822298 4.042969 7.188186 4.897753 7.299376 7.983145 8.016132 7.311027 9.092097 2.525154 7.873033 9.122875 9.569284 8.984119 1.105110 2.175733 2.179212 6.589464 7.902150 4.772500 4.737648 4.452682 7.892480 6.353172 4.804046 4.884600 7.256949 7.458808 8.297372 7.672366 9.677172 10.592399 10.505828 9.560801 2.983584 0.000000 4.605739 7.835466 12.066387 3.446723 8.236672 8.699677 6.873605 5.771079 9.242059 6.466707 9.385029 10.204556 10.230568 8.648471 11.394673 4.447143 9.906053 11.417870 11.836383 11.118838 2.192498 1.105269 2.810919 8.256768 9.646686 7.051152 6.769033 5.805393 9.831930 8.483696 6.581039 6.053160 8.286100 8.897020 9.641371 9.532836 11.960218 12.983392 12.807187 11.627542 3.870640 2.536444 0.000000 4.644180 6.946887 11.642153 2.790105 7.392093 7.892256 6.214414 4.992883 8.705851 5.748138 8.635166 9.606363 9.729359 7.778593 10.860887 4.013671 9.104539 11.019413 11.248274 10.411040 2.202738 1.107406 2.836402 7.200326 8.722200 6.658236 6.098587 4.715055 9.295424 8.123626 6.156381 5.255215 7.336883 8.226729 8.677494 8.617296 11.643336 12.607357 12.262932 10.890380 2.746363 3.104713 1.787527 0.000000 3.688416 6.348498 11.075529 2.735108 7.150646 7.369503 5.921263 4.597276 7.932335 4.990462 8.444304 9.199178 9.072185 7.012843 10.486170 3.445183 9.153416 10.292125 11.076393 10.438377 2.193804 1.103828 3.521635 7.178287 8.285910 6.136826 6.073394 4.663223 8.404987 7.222160 5.139786 4.424790 6.583209 7.245310 8.024958 8.870193 10.779606 12.025886 12.100661 11.066541 3.178057 2.505000 1.791182 1.793514 0.000000 3.912100 7.138584 9.770802 2.732333 6.338074 7.379940 4.910477 4.646279 7.923841 6.010473 7.013574 7.944127 8.413787 8.422116 8.871044 3.560012 7.128905 9.523797 8.971947 8.133871 2.194780 3.523288 1.103932 6.426443 8.308092 5.090463 4.270026 4.742345 8.837916 7.278035 6.177017 6.233547 8.488608 8.788827 9.233874 6.687520 10.282318 10.611648 9.825594 8.446634 3.083054 2.513041 3.818914 3.851027 4.364982 0.000000 4.712070 8.229047 11.372213 3.442922 7.827665 8.702867 6.378658 5.792214 9.235561 6.962897 8.651681 9.552978 9.887122 9.366663 10.542637 4.498318 8.856283 11.010890 10.718804 9.902648 2.190121 2.808760 1.105043 7.876684 9.656054 6.533090 5.887929 5.841450 10.053711 8.509926 7.090886 6.936304 9.260407 9.689212 10.264610 8.401758 11.694013 12.223848 11.585592 10.230859 3.822396 2.538288 2.603509 3.180271 3.815817 1.791004 0.000000 4.754405 7.400208 10.907752 2.788603 6.926388 7.898936 5.652807 5.021024 8.701736 6.315509 7.816734 8.898513 9.362509 8.589132 9.945893 4.074518 7.925811 10.590660 10.041329 9.073195 2.202713 2.836288 1.107706 6.754541 8.735875 6.097453 5.082586 4.763643 9.537568 8.154427 6.712608 6.274638 8.446343 9.097847 9.382295 7.319701 11.366487 11.808923 10.954317 9.352137 2.680047 3.108015 3.181323 2.659820 3.850164 1.793694 1.786046 0.000000 0.4493704 0.1339419 0.1160557 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15199 LenP2D= 47493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.19D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -976.757265112184 -976.791747990304 -0.034482878119 -977.075023998625 -0.283276008321 -976.870444824226 0.204579174399 -977.191018378816 -0.320573554589 -977.207102183046 -0.016083804231 -977.210095019050 -0.002992836003 -977.210257820689 -0.000162801639 -977.210264264979 -0.000006444290 -977.210248438100 0.000015826879 -977.210256323460 -0.000007885360 -977.210254087164 0.000002236296 -977.210256980872 -0.000002893709 -977.210257048861 -0.000000067989 -977.210257052850 -0.000000003989 -977.210257052983 -0.000000000133 -977.210257053052 -0.000000000069 -977.210257053055 -0.000000000003 -977.210257053 18 9.728547008875e+02 -6.161198932953e+03 2.267640109162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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. 4.65416997e-01 -6.07232846e-01 2.27809402e-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 8 7 7 7 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 -0.009201796 0.032616259 -0.061430920 0.001482549 0.010861002 -0.010407609 -0.017941225 0.009791033 0.007918049 -0.006716638 0.003954988 -0.014608607 0.004596404 -0.000583699 0.007310263 -0.003322478 0.002259541 0.011859125 0.000369160 -0.001247379 -0.001071758 -0.008473947 0.005323846 -0.000222254 -0.007283995 0.009603279 -0.006607853 0.002466258 0.000064799 0.009878160 0.000002364 0.013088812 -0.003210946 0.008763771 0.000728879 -0.007414165 0.001971220 -0.009152922 0.005307376 -0.005013220 -0.006195965 0.013166249 0.000047748 0.001802509 -0.001720961 0.002083114 -0.031099102 0.057658007 0.002812912 -0.010185660 0.004086720 0.004847946 -0.011953977 0.004277375 0.011414972 0.008025886 -0.014716697 -0.010645773 -0.009558230 0.013945822 0.004239042 0.004561350 -0.000936118 -0.004838686 0.005583255 -0.002090923 0.001490290 -0.001681039 -0.007716884 -0.000124574 0.001144633 -0.007108293 -0.005889678 -0.002427684 -0.005421079 -0.000869136 0.000844138 0.001067840 0.000477683 -0.000758384 0.001182911 0.001935335 -0.001020342 -0.006001217 -0.000709199 0.000534881 0.000601096 -0.000187745 0.001277118 0.001744877 -0.000093873 -0.000387723 0.000558730 0.003678519 -0.001968013 0.000278517 -0.001693949 0.001293694 -0.000739427 0.001140150 0.001569426 -0.008834356 0.002705931 -0.000541646 0.000872615 -0.004987178 -0.001526325 0.005750398 0.004964226 0.006494575 -0.007838235 0.014120838 -0.005863365 -0.007404066 0.006141425 -0.006581694 -0.000513818 0.001305182 -0.003850304 0.001560588 0.003486923 -0.001654558 0.007826160 0.005096440 -0.005810598 0.013553256 -0.004845049 -0.002609081 -0.003670017 0.002086338 -0.005565419 0.006209376 0.000506099 0.004934062 0.000634190 0.004247694 0.000799883 -0.002452752 -0.005714786 -0.001806663 -0.003114890 0.000072392 -0.003128076 0.008006143 0.061430920 0.009950764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.221313493007 -977.221601085446 -0.000287592439 -977.221600528146 0.000000557300 -977.221651730400 -0.000051202254 -977.221653430156 -0.000001699756 -977.221648461839 0.000004968318 -977.221657471569 -0.000009009731 -977.221657835469 -0.000000363900 -977.221657838002 -0.000000002533 -977.221657838371 -0.000000000369 -977.221657838409 -0.000000000038 -977.221657838 11 9.722409572948e+02 -6.118739069481e+03 2.246815189308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.719625 -14.034741 -14.018230 -13.981058 -9.988171 -9.937578 -9.927905 -9.922806 -9.922014 -9.911465 -9.906111 -9.906023 -9.899086 -9.897143 -9.897099 -9.893064 -9.890365 -9.889969 -9.889602 -9.889117 -9.888320 -9.886037 -9.883240 -0.932223 -0.885711 -0.836496 -0.835693 -0.765098 -0.728980 -0.724354 -0.702026 -0.683645 -0.662399 -0.650178 -0.622576 -0.621633 -0.608630 -0.579839 -0.566414 -0.538213 -0.536484 -0.530004 -0.525409 -0.497949 -0.468733 -0.464708 -0.439268 -0.431161 -0.426076 -0.423327 -0.416205 -0.406549 -0.395664 -0.393564 -0.380424 -0.378467 -0.373493 -0.367676 -0.361151 -0.356911 -0.356524 -0.351978 -0.344627 -0.339673 -0.335373 -0.331858 -0.326799 -0.321343 -0.314646 -0.311587 -0.304525 -0.297479 -0.296197 -0.287332 -0.282505 -0.273237 -0.270024 -0.259830 -0.227390 -0.207817 -0.192012 -0.191365 -0.170190 -0.150448 -0.034368 -0.013213 -0.001823 0.033366 0.055984 0.056305 0.083895 0.088504 0.095512 0.101169 0.107326 0.110545 0.111847 0.116210 0.118678 0.123946 0.129882 0.132729 0.134608 0.138947 0.144679 0.145534 0.147889 0.151080 0.160682 0.163687 0.165942 0.170371 0.172648 0.176943 0.181783 0.182361 0.186202 0.189676 0.194449 0.199207 0.204389 0.207806 0.212089 0.215766 0.219042 0.223619 0.230333 0.240624 0.241164 0.251172 0.251831 0.261548 0.265005 0.269386 0.272412 0.278959 0.283176 0.284549 0.291301 0.299386 0.303629 0.308329 0.310628 0.317001 0.328449 0.331971 0.333816 0.340983 0.346418 0.351772 0.360399 0.364788 0.367954 0.375149 0.381046 0.385384 0.388638 0.396141 0.397718 0.402551 0.408451 0.413317 0.418241 0.422420 0.427942 0.431129 0.433931 0.441900 0.457717 0.460592 0.464410 0.470786 0.477903 0.492948 0.502614 0.514765 0.524496 0.526472 0.528004 0.538408 0.549828 0.566361 0.574150 0.579995 0.585190 0.595696 0.606137 0.613497 0.627786 0.631068 0.641700 0.661202 0.673529 0.684887 0.699609 0.709886 0.728978 0.757297 0.767924 0.788327 0.799758 0.815370 0.822358 0.836842 0.840434 0.852233 0.868523 0.875220 0.884799 0.896600 0.920116 0.925971 0.942177 0.953099 0.955987 0.968089 0.979409 0.983484 0.997689 1.013581 1.023792 1.031558 1.046415 1.056591 1.063340 1.074407 1.082676 1.084997 1.091540 1.107287 1.116249 1.116538 1.128777 1.133770 1.154251 1.164442 1.169643 1.184836 1.198807 1.222520 1.228726 1.245702 1.255789 1.269526 1.279855 1.302921 1.318276 1.335854 1.343323 1.438455 1.451144 1.477461 1.494434 1.524512 1.571804 1.604117 1.747498 22.337001 22.484488 22.511711 22.530494 22.566206 22.582845 22.606744 22.616653 22.625341 22.638934 22.644482 22.652796 22.686003 22.704187 22.708961 22.720311 22.746037 22.783680 22.835532 31.497246 31.502505 31.581778 41.585978 29.117676 22.045847 22.045481 22.048693 15.956834 15.960414 15.953673 15.956001 15.959466 15.957525 15.956222 15.957539 15.956855 15.955088 15.953836 15.956790 15.956358 15.953030 15.956799 15.956705 15.956834 15.955028 15.949292 2.431865 1.808164 1.992358 1.768425 1.539106 1.488547 1.487541 1.515197 1.573165 1.586972 1.650589 1.507608 1.364476 1.527532 1.500150 1.494169 1.444576 1.449636 1.498963 1.546781 1.468010 1.469275 1.189978 1.336556 1.088026 1.342147 1.267308 1.408545 1.228141 1.141468 1.074287 1.118472 1.171978 1.245935 1.203378 1.368630 1.238280 1.469556 1.331746 1.024588 1.512562 1.132229 1.317174 1.455866 1.491082 1.387977 1.326565 1.337189 1.236766 1.309855 1.328659 1.378948 1.237600 1.405060 1.511537 1.250692 2.017920 2.130475 1.432465 1.409694 1.726056 1.495586 2.110599 1.631844 1.543612 1.237988 1.221651 1.181885 1.043522 1.062005 1.311811 1.188953 1.321306 1.044622 1.364182 1.204204 1.327727 1.392873 1.578502 1.196581 1.308802 1.359463 1.167349 1.372835 0.970329 1.312396 1.209927 1.474043 1.167505 1.271771 1.318992 1.225364 1.330420 1.036991 1.158733 1.302396 1.468386 1.238827 1.425432 1.452142 1.392078 1.546771 1.781022 1.187749 1.286302 1.698483 1.728724 1.296565 1.544502 1.281025 1.627435 1.550075 1.566096 1.577095 1.521758 1.584674 1.586525 1.595882 1.615499 1.747487 1.565565 1.260502 1.410096 1.590299 1.570776 1.667848 1.758439 2.088175 1.859081 2.139033 1.930808 1.868831 1.990573 1.749067 1.833310 2.292740 2.062378 1.689012 2.220326 2.337772 2.102108 2.183572 2.252349 2.312097 2.115056 2.290355 1.964538 2.165954 2.052730 2.320510 2.107955 2.163284 2.466961 1.925470 2.504293 2.148200 1.813922 2.161909 2.225241 1.814357 2.154748 2.224217 1.914529 2.160788 2.130617 2.177533 2.301194 2.520357 2.676821 2.489540 2.384013 2.509637 2.107443 2.314940 2.281935 2.515102 2.401161 2.587938 2.663556 2.582410 2.845160 2.655256 2.698749 2.525587 2.749858 2.763321 2.822853 2.833115 2.771973 2.830614 3.079154 2.920515 2.812712 2.827464 2.907929 2.872205 2.852214 2.745964 2.655733 2.722500 2.735955 2.963073 2.674594 2.804122 2.649108 2.796237 2.826228 2.682674 2.593251 2.783826 2.802381 2.761963 2.733962 2.703006 2.803142 2.888764 2.736208 2.801367 2.878878 2.744395 2.858116 2.875246 2.918962 2.937049 2.968882 2.855893 3.205802 3.202374 3.745688 3.073209 3.231906 3.480914 3.792875 5.176538 57.409623 57.406524 57.413119 57.408784 57.394403 57.407071 57.407910 57.405816 57.397686 57.375185 57.405817 57.402768 57.400330 57.392088 57.391720 57.399512 57.392711 57.393296 57.390331 80.073992 80.072097 80.070942 105.843434 9.722409572948D+02 PT10711.400S 2018-04-21T04:22:26.000+02:00 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 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85920 0.97163 0.85337 1.26332 1.08387 1.03300 0.45546 0.40817 0.21700 1.15933 0.83093 0.82127 0.76199 0.91946 0.91624 1.19294 0.05443 0.05699 0.35653 1.15913 0.83117 0.82570 0.72473 1.02883 1.00710 1.07984 0.22581 0.19752 0.32528 1.15921 0.83111 0.82720 0.71488 0.99721 1.13241 0.97128 0.16571 0.42255 0.15237 1.17429 0.81395 0.71584 0.66037 0.86526 0.85679 0.90859 0.02054 0.03330 0.17901 1.17442 0.81401 0.72546 0.62969 0.82817 0.85488 0.88226 0.06740 0.06299 0.13272 1.17430 0.81410 0.72215 0.65386 0.84107 0.89511 0.91825 0.08131 0.20988 0.20424 1.17429 0.81398 0.72257 0.60967 0.87070 0.86995 0.89320 0.09330 0.04690 0.07244 1.17422 0.81411 0.71709 0.68275 0.88517 0.90934 0.88832 0.20477 0.20547 0.13088 1.17432 0.81414 0.72828 0.66100 0.84519 0.87888 0.90876 0.11747 0.10712 0.22739 1.17435 0.81377 0.75273 0.40303 0.87371 0.88842 0.83489 -0.15286 -0.06888 -0.01169 1.17424 0.81367 0.74398 0.51469 0.89400 0.89162 0.86797 0.04454 0.06783 0.18916 1.17426 0.81387 0.74496 0.38213 0.88566 0.88273 0.85646 -0.08689 -0.06517 0.04064 1.17428 0.81432 0.73384 0.69420 0.94489 0.79816 0.93574 0.23839 0.09708 0.21862 1.17430 0.81391 0.75855 0.31025 0.87360 0.90579 0.82126 0.05512 -0.03547 0.09461 1.17457 0.81393 0.78628 0.28635 0.85511 0.74899 0.86676 0.09921 0.14380 0.03876 1.17435 0.81406 0.74495 0.57253 0.88372 0.88677 0.85393 0.20617 0.11806 0.25363 1.17433 0.81417 0.74647 0.54590 0.87450 0.82834 0.89516 0.14927 0.17128 0.24490 1.17433 0.81417 0.74395 0.54639 0.90173 0.87977 0.84783 0.17753 0.11351 0.17391 1.17441 0.81417 0.75313 0.51666 0.87198 0.89468 0.83232 0.03466 0.15932 0.15293 1.17436 0.81421 0.73342 0.53560 0.79991 0.86366 0.92230 0.00936 0.01287 0.16921 1.17427 0.81432 0.72681 0.68412 0.88254 0.90859 0.91197 0.15676 0.20907 0.20504 1.17426 0.81432 0.72633 0.68729 0.92616 0.86562 0.91256 0.23506 0.13127 0.20664 0.51342 0.25806 0.51746 0.24310 0.51142 0.22724 0.51498 0.26217 0.51549 0.27638 0.51379 0.26400 0.51185 0.24747 0.51055 0.26074 0.51662 0.27591 0.51331 0.26417 0.51133 0.29261 0.51326 0.26285 0.51673 0.25092 0.51527 0.22130 0.49511 0.20410 0.51508 0.25952 0.51662 0.27063 0.49745 0.21494 0.50982 0.23758 0.50956 0.27579 0.50994 0.29450 0.50991 0.25279 0.50975 0.25355 0.50949 0.27383 0.50992 0.29432 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 O N N N 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 -0.277526 -0.070102 -0.405108 -0.373941 -0.227932 -0.171999 -0.514267 -0.167021 -0.612113 -0.462543 0.492534 -0.201701 0.371339 -0.649513 0.228077 0.186233 -0.508171 -0.444334 -0.373118 -0.204263 -0.034902 -0.673499 -0.679518 0.228519 0.239438 0.261344 0.222851 0.208129 0.222210 0.240684 0.228715 0.207472 0.222511 0.196067 0.223885 0.232349 0.263435 0.300789 0.225395 0.212751 0.287612 0.252605 0.214647 0.195550 0.237298 0.236698 0.216682 0.195754 0.00000 3.73124584e-02 -4.14367959e-03 6.21235368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0948 -0.0105 1.5790 1.5819 -106.7238 -130.4010 -141.7285 4.6747 -19.4669 -2.4266 19.5607 -4.1166 -15.4441 4.6747 -19.4669 -2.4266 95.3796 -19.8651 5.7290 33.0376 -55.3709 -42.0841 47.2975 -17.0586 5.5335 -7.9882 -8190.2904 -2463.5987 -907.4190 38.5423 -444.7294 -31.9945 -7.9828 -151.2496 -7.1512 -1920.5651 -1659.9098 -552.7106 29.1379 -4.8954 48.2438 0 -977.2216578 9.458E-9 1.185E-5 14.5428678,-3.0605699,-11.4822979,3.4755616,-14.4731712,-1.8041195 C01 [X(C19H25N3O1)] 0.0373125 -0.0041437 0.6212354 @ -0.000004948 0.000008114 -0.000049249 -0.000009078 0.000004809 0.000007957 0.000001086 0.000013318 -0.000005314 0.000031737 -0.000006443 0.000005565 -0.000000945 0.000008808 -0.000004415 0.000016998 -0.000027342 0.000002552 0.000026428 -0.000010735 -0.000004153 -0.000003704 0.000020670 -0.000005206 -0.000001360 0.000002667 -0.000011843 -0.000028317 -0.000023535 0.000006014 -0.000003012 -0.000012241 0.000011162 0.000010234 0.000018451 -0.000006206 -0.000016919 -0.000016111 0.000007782 -0.000003854 0.000021796 0.000018230 -0.000006955 -0.000006431 -0.000005744 -0.000021626 -0.000010331 0.000071569 0.000005637 0.000007967 -0.000011090 0.000012161 0.000011718 -0.000003209 0.000001798 0.000005511 -0.000008551 0.000003200 0.000000378 -0.000009641 -0.000035448 -0.000001206 -0.000005319 0.000018974 0.000001872 0.000004320 0.000013746 -0.000003243 -0.000001799 -0.000001388 -0.000003924 -0.000001205 0.000001612 -0.000007827 -0.000000413 0.000000586 0.000003749 -0.000001967 -0.000000344 0.000003999 -0.000001333 -0.000002115 -0.000006336 0.000003591 0.000006000 0.000000889 0.000008281 0.000005269 0.000006331 0.000003287 -0.000005933 0.000002987 0.000004910 -0.000005267 -0.000003043 0.000003169 -0.000000265 -0.000002826 0.000006278 -0.000005333 0.000000216 0.000007828 -0.000002860 -0.000001378 0.000004491 0.000003719 -0.000001647 -0.000006628 -0.000005728 0.000004050 -0.000002381 -0.000001690 0.000011345 -0.000002221 -0.000000031 0.000005442 -0.000009901 0.000004176 0.000002277 -0.000010271 0.000001331 0.000003525 0.000000710 -0.000001609 -0.000001484 -0.000008120 0.000005497 -0.000004079 0.000001868 -0.000009863 -0.000007790 0.000001065 0.000001937 -0.000006793 0.000003290 0.000000499 0.000003523 -0.000004147 -0.000000031 -0.000004453 0.000002921 0.000006000 -0.000005212 -0.000006513 286.22279999999984 AuxInfo=1/0/N:22,23,14,20,17,19,7,9,18,10,21,13,8,11,5,15,6,12,16,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,12.3,14.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCCCCC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s2;s3s12;s1s4s8;s11;s3s13;s15;s17s19;s4;s21;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s14;s17;s18;s3;s19;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000297952 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:22,23,14,20,17,19,7,9,18,10,21,13,8,11,5,15,6,12,16,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,12.3,14.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCCCCC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s2;s3s12;s1s4s8;s11;s3s13;s15;s17s19;s4;s21;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s14;s17;s18;s3;s19;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14250.inp" -scrdir="/scratch/" chk=000297952-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 000297952 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000069 0.000016 0.010563 0.003847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.044044e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.4612897954 280 652 280 84 84 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 48 48 48 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 0 286.22279999999984 AuxInfo=1/0/N:22,23,14,20,17,19,7,9,18,10,21,13,8,11,5,15,6,12,16,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,12.3,14.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCCCCC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s2;s3s12;s1s4s8;s11;s3s13;s15;s17s19;s4;s21;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s14;s17;s18;s3;s19;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.364855 0.000000 7.610192 6.095925 0.000000 2.331704 4.819192 8.880841 0.000000 4.509980 2.477216 4.723654 4.818041 0.000000 4.785006 1.486177 4.666247 5.456135 1.568543 0.000000 3.098279 2.913743 5.485738 3.492765 1.555157 2.566368 0.000000 2.457385 2.492614 6.784426 2.470903 2.557344 2.986147 1.552610 0.000000 4.892859 2.574305 3.786735 6.167385 2.635252 1.579013 3.232567 3.825855 0.000000 2.986861 1.478692 6.706819 3.591801 2.949656 2.493936 2.541436 1.550075 3.166082 0.000000 5.508274 3.836488 3.613896 5.972248 1.523242 2.553687 2.543731 3.914292 3.035745 4.367897 0.000000 5.966889 4.254942 2.257569 6.880132 2.495098 2.801457 3.396724 4.727240 2.537390 4.851273 1.411610 0.000000 5.787398 3.866600 2.288824 7.050236 2.978442 2.520876 3.745774 4.785292 1.509399 4.480511 2.559273 1.439191 0.000000 5.365864 1.473489 6.715952 5.947721 3.825348 2.490128 4.354767 3.815564 3.121596 2.463291 5.027847 5.192422 4.503572 0.000000 7.140479 5.665177 1.401878 8.105398 3.842774 4.195876 4.660182 6.077011 3.753553 6.261738 2.492944 1.426889 2.339157 6.524214 0.000000 1.272218 3.833726 7.704311 1.386967 3.911031 4.370082 2.531939 1.533280 4.886487 2.522354 5.074405 5.798586 5.809679 4.980572 7.053557 0.000000 6.375784 5.051915 4.189133 6.521631 2.621537 3.872796 3.396902 4.795790 4.437447 5.526419 1.408833 2.402886 3.783241 6.287240 2.822848 5.845344 0.000000 6.880897 5.173875 1.416875 8.318125 4.328903 3.867392 5.044338 6.126392 2.682843 5.778743 3.642169 2.264776 1.393156 5.621020 2.301297 7.048310 4.624946 0.000000 7.843924 6.574010 2.590532 8.532034 4.426651 5.136938 5.199658 6.698918 4.986040 7.139281 2.908549 2.465755 3.676175 7.560929 1.415071 7.642909 2.495250 3.700874 0.000000 7.474662 6.280936 3.782744 7.792359 3.911917 4.968134 4.645173 6.120173 5.221712 6.791695 2.466235 2.774172 4.197960 7.423649 2.409888 7.081109 1.430826 4.633520 1.414491 0.000000 2.888098 6.201125 10.001375 1.479447 6.204467 6.842047 4.784340 3.878737 7.402648 4.875500 7.260630 8.108956 8.255226 7.249515 9.263594 2.523720 7.742518 9.452216 9.656836 8.933352 0.000000 3.900608 6.794425 11.230501 2.489387 7.243784 7.688350 5.942406 4.761637 8.318355 5.463887 8.449480 9.303218 9.337385 7.628218 10.536036 3.538239 9.003599 10.569136 10.995771 10.263386 1.546379 0.000000 4.024504 7.238613 10.493440 2.485571 6.783161 7.692433 5.372296 4.787610 8.311712 6.035109 7.640579 8.595502 8.966142 8.422405 9.623550 3.602316 7.853688 10.135433 9.802877 8.953951 1.545088 2.563398 0.000000 5.039282 2.667157 5.577694 4.843924 1.109158 2.157541 2.164887 2.759707 3.546892 3.266802 2.165973 3.347046 3.939785 3.973525 4.592421 4.196392 2.825894 5.265361 4.967023 4.215331 6.286764 7.219990 6.789628 0.000000 5.876051 2.094520 4.665264 6.384913 2.166435 1.109359 3.496154 3.932226 2.174127 3.410479 2.796896 2.969534 2.772538 2.657494 4.211589 5.387568 3.970928 3.957987 5.099763 4.963429 7.810682 8.606856 8.617689 2.402812 0.000000 2.793425 3.347876 5.027785 3.885102 2.201020 2.856116 1.106357 2.182065 2.937036 2.833460 2.796666 3.222152 3.354446 4.648390 4.391475 2.714399 3.757370 4.520232 5.081417 4.782474 4.984646 6.211076 5.626327 3.092515 3.875146 0.000000 3.473555 3.910898 5.906660 3.415921 2.188177 3.524863 1.106740 2.197349 4.222090 3.506957 2.771245 3.828555 4.483990 5.377151 4.904230 2.808846 3.156012 5.701436 5.153918 4.380348 4.600505 5.890228 4.870519 2.505279 4.325675 1.775394 0.000000 3.348413 2.747434 7.407810 2.531848 2.806737 3.373380 2.175528 1.109871 4.534144 2.165228 4.207301 5.232241 5.452663 4.028572 6.574484 2.184859 4.897979 6.833370 7.056177 6.302100 4.009371 4.736165 4.780426 2.548455 4.104561 3.087127 2.501821 0.000000 5.570612 2.843295 4.246631 6.903103 3.571771 2.205817 4.225407 4.571977 1.106095 3.588123 4.016156 3.409450 2.176016 2.826112 4.476085 5.616512 5.401726 2.962621 5.779551 6.127174 8.124842 8.906457 9.147412 4.342289 2.469234 3.956746 5.258030 5.234483 0.000000 4.008240 2.801776 4.288872 5.578266 2.962698 2.210935 2.988536 3.457607 1.108462 2.836491 3.497234 3.098101 2.161945 3.446823 4.275943 4.223971 4.861610 3.189355 5.474312 5.676875 6.689174 7.623918 7.653125 3.951575 3.091919 2.409354 3.996057 4.365298 1.775980 0.000000 2.618380 2.180011 6.446994 3.942029 3.423667 2.840845 2.849052 2.174199 2.914541 1.115951 4.634308 4.844203 4.248144 2.871840 6.185986 2.669249 5.877857 5.415748 7.185150 7.018186 5.031569 5.679744 6.255384 4.017009 3.848014 2.691242 3.857370 3.076516 3.281419 2.252348 0.000000 3.324977 2.100572 7.773471 3.588032 3.928465 3.422461 3.500219 2.185801 4.138213 1.107134 5.399939 5.929645 5.521065 2.596821 7.346786 2.802546 6.506207 6.796654 8.213244 7.814628 4.769189 5.040830 6.059067 4.040875 4.188964 3.854357 4.348062 2.461894 4.376847 3.814431 1.785542 0.000000 5.551570 2.116958 7.803569 5.866705 4.561561 3.422345 4.915238 4.054360 4.167810 2.712859 5.890794 6.197359 5.575297 1.105889 7.558019 5.080235 7.080948 6.716133 8.539661 8.297112 7.108470 7.267649 8.346211 4.535042 3.601471 5.305532 5.874383 4.095029 3.895531 4.357624 3.255873 2.372759 0.000000 5.380662 2.186417 6.591545 6.358523 4.370201 2.923597 4.760246 4.289677 2.962114 2.807835 5.442705 5.350589 4.397697 1.117895 6.616460 5.257976 6.792554 5.352100 7.787426 7.827409 7.555347 7.940615 8.806719 4.748036 3.210249 4.799823 5.846850 4.733518 2.395780 3.132506 2.772338 2.979643 1.793034 0.000000 6.341504 2.116296 6.577163 6.828082 4.047966 2.666021 4.912562 4.594488 3.362256 3.410995 5.063454 5.167797 4.526428 1.105325 6.405440 5.893984 6.259623 5.549646 7.412318 7.314548 8.187314 8.597826 9.281503 4.083657 2.354717 5.268146 5.885151 4.684135 2.943177 3.982863 3.864449 3.617303 1.788312 1.797328 0.000000 6.440580 5.261720 5.284844 6.192918 2.886553 4.311357 3.490952 4.723559 5.146481 5.653980 2.178898 3.409972 4.716460 6.567789 3.919172 5.737209 1.096999 5.664911 3.472129 2.186100 7.401924 8.627912 7.380814 2.721181 4.421878 4.090318 3.005834 4.606824 6.115097 5.513192 6.158813 6.533166 7.230787 7.203250 6.571910 0.000000 7.380531 5.708106 2.180887 8.993686 5.232141 4.548394 5.874472 6.819970 3.177804 6.287145 4.689429 3.337683 2.257356 5.926826 3.322857 7.670651 5.711596 1.088771 4.685890 5.696601 10.081086 11.137831 10.856293 6.176048 4.626429 5.270351 6.608456 7.585122 3.122210 3.579097 5.797381 7.238793 7.011344 5.471786 5.853986 6.745059 0.000000 8.508737 7.091724 1.017238 9.835602 5.727695 5.668259 6.465082 7.782493 4.735975 7.701924 4.557987 3.244598 3.263035 7.652055 2.159938 8.658339 4.974308 2.165220 2.980706 4.332553 10.917726 12.172557 11.372249 6.560673 5.618773 5.967418 6.837627 8.415684 5.099040 5.203861 7.399190 8.765138 8.748328 7.476224 7.473334 6.067503 2.551470 0.000000 8.816372 7.643494 2.975022 9.545563 5.522220 6.191835 6.258754 7.772012 5.940914 8.212865 4.003890 3.474554 4.546049 8.585342 2.206954 8.667007 3.484404 4.293613 1.095607 2.186794 10.623221 11.995407 10.703227 6.045058 6.108971 6.085669 6.165260 8.137803 6.670805 6.418893 8.215965 9.292697 9.583460 8.770234 8.396762 4.367016 5.155842 2.992996 0.000000 8.242617 7.208518 4.722046 8.365387 4.797396 5.955765 5.445035 6.889921 6.300389 7.688373 3.446968 3.870333 5.293602 8.385144 3.405738 7.790751 2.181497 5.678555 2.165918 1.096346 9.449976 10.800235 9.305627 4.944547 5.918604 5.652390 5.007075 6.971149 7.210418 6.734968 7.970977 8.678602 9.213929 8.847293 8.257261 2.492483 6.724652 5.140440 2.499540 0.000000 3.230228 4.786815 9.104000 1.022573 4.736094 5.461738 3.618797 2.582152 6.404771 3.769507 5.931346 6.986385 7.272488 5.934336 8.227696 2.079811 6.370869 8.597215 8.564281 7.701238 2.158316 2.855088 2.791640 4.528280 6.272004 4.264242 3.446964 2.189441 7.140018 5.974109 4.370716 3.702499 5.787466 6.509703 6.718765 5.902601 9.335197 10.078586 9.592601 8.209830 0.000000 2.363011 6.302844 9.713310 2.058707 6.320568 6.863434 4.822298 4.042969 7.188186 4.897753 7.299376 7.983146 8.016132 7.311027 9.092097 2.525154 7.873033 9.122875 9.569283 8.984120 1.105111 2.175733 2.179212 6.589464 7.902150 4.772500 4.737648 4.452681 7.892480 6.353172 4.804046 4.884600 7.256948 7.458808 8.297372 7.672366 9.677172 10.592399 10.505828 9.560801 2.983584 0.000000 4.605740 7.835466 12.066388 3.446723 8.236672 8.699676 6.873605 5.771080 9.242059 6.466707 9.385029 10.204556 10.230569 8.648471 11.394673 4.447143 9.906053 11.417871 11.836383 11.118838 2.192498 1.105269 2.810919 8.256768 9.646687 7.051152 6.769033 5.805393 9.831931 8.483696 6.581040 6.053160 8.286100 8.897020 9.641371 9.532837 11.960218 12.983392 12.807188 11.627542 3.870640 2.536444 0.000000 4.644180 6.946887 11.642153 2.790105 7.392093 7.892256 6.214414 4.992883 8.705850 5.748137 8.635167 9.606363 9.729359 7.778593 10.860887 4.013671 9.104538 11.019413 11.248274 10.411040 2.202738 1.107406 2.836403 7.200326 8.722200 6.658236 6.098587 4.715055 9.295424 8.123627 6.156381 5.255215 7.336882 8.226728 8.677494 8.617297 11.643335 12.607357 12.262933 10.890381 2.746363 3.104714 1.787527 0.000000 3.688416 6.348498 11.075529 2.735108 7.150645 7.369502 5.921263 4.597276 7.932334 4.990461 8.444304 9.199178 9.072185 7.012843 10.486169 3.445183 9.153416 10.292125 11.076392 10.438377 2.193804 1.103828 3.521635 7.178286 8.285910 6.136825 6.073394 4.663222 8.404987 7.222160 5.139786 4.424789 6.583209 7.245310 8.024958 8.870193 10.779605 12.025886 12.100661 11.066541 3.178058 2.505000 1.791182 1.793514 0.000000 3.912100 7.138585 9.770803 2.732333 6.338074 7.379940 4.910477 4.646279 7.923840 6.010473 7.013575 7.944128 8.413787 8.422116 8.871044 3.560012 7.128905 9.523797 8.971947 8.133871 2.194779 3.523287 1.103931 6.426444 8.308092 5.090463 4.270027 4.742344 8.837917 7.278035 6.177017 6.233547 8.488608 8.788827 9.233874 6.687521 10.282318 10.611648 9.825595 8.446635 3.083054 2.513040 3.818914 3.851026 4.364981 0.000000 4.712071 8.229047 11.372213 3.442923 7.827665 8.702867 6.378658 5.792214 9.235561 6.962897 8.651681 9.552978 9.887122 9.366663 10.542636 4.498317 8.856282 11.010890 10.718804 9.902648 2.190121 2.808760 1.105043 7.876684 9.656054 6.533090 5.887928 5.841450 10.053711 8.509926 7.090886 6.936305 9.260407 9.689212 10.264610 8.401758 11.694013 12.223848 11.585592 10.230859 3.822395 2.538288 2.603509 3.180272 3.815817 1.791003 0.000000 4.754405 7.400208 10.907752 2.788603 6.926387 7.898935 5.652807 5.021024 8.701736 6.315508 7.816734 8.898513 9.362508 8.589132 9.945892 4.074517 7.925810 10.590660 10.041329 9.073195 2.202712 2.836288 1.107706 6.754541 8.735875 6.097453 5.082586 4.763642 9.537568 8.154427 6.712607 6.274638 8.446342 9.097847 9.382295 7.319701 11.366486 11.808923 10.954317 9.352137 2.680046 3.108015 3.181323 2.659821 3.850164 1.793694 1.786046 0.000000 C19H25N3O 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 0 286.22279999999984 AuxInfo=1/0/N:22,23,14,20,17,19,7,9,18,10,21,13,8,11,5,15,6,12,16,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,12.3,14.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCCCCC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s2;s3s12;s1s4s8;s11;s3s13;s15;s17s19;s4;s21;s21;s5;s6;s7;s7;s8;s9;s9;s10;s10;s14;s14;s14;s17;s18;s3;s19;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4493704 0.1339419 0.1160557 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= 17766 NPrTT= 89811 LenC2= 15199 LenP2D= 47493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.19D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -976.778283618761 -976.754521453520 0.023762165241 -977.055207567172 -0.300686113651 -976.855280026722 0.199927540450 -977.185529691114 -0.330249664392 -977.217430871596 -0.031901180482 -977.221193850104 -0.003762978507 -977.221586040996 -0.000392190892 -977.221611290466 -0.000025249470 -977.221617810818 -0.000006520352 -977.221659733282 -0.000041922464 -977.221666661731 -0.000006928449 -977.221664680037 0.000001981694 -977.221666920450 -0.000002240413 -977.221667008028 -0.000000087578 -977.221667010939 -0.000000002912 -977.221667011084 -0.000000000145 -977.221667011114 -0.000000000030 -977.221667011087 0.000000000027 -977.221667011 19 9.722409054450e+02 -6.118739030004e+03 2.246815167752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652420 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= 740000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.79D+02 9.28D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.05D+02 2.31D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.00D-01 5.04D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.00D-04 6.57D-04. 85 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.08D-08 8.11D-06. 4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 9.68D-13 7.10D-08. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.69D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.484 11.097 229.262 -26.558 25.832 178.073 424.294 13.124 399.991 -84.915 83.848 373.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8367.799S 2018-04-21T04:57:29.000+02:00 -18.71963 -14.03474 -14.01823 -13.98105 -9.98817 -9.93758 -9.92791 -9.92281 -9.92202 -9.91146 -9.90611 -9.90602 -9.89909 -9.89714 -9.89710 -9.89307 -9.89037 -9.88997 -9.88960 -9.88912 -9.88832 -9.88604 -9.88324 -0.93222 -0.88571 -0.83650 -0.83569 -0.76510 -0.72898 -0.72435 -0.70203 -0.68365 -0.66240 -0.65018 -0.62258 -0.62163 -0.60863 -0.57984 -0.56641 -0.53821 -0.53648 -0.53000 -0.52541 -0.49795 -0.46873 -0.46471 -0.43927 -0.43116 -0.42608 -0.42333 -0.41621 -0.40655 -0.39566 -0.39356 -0.38042 -0.37847 -0.37349 -0.36768 -0.36115 -0.35691 -0.35652 -0.35198 -0.34463 -0.33967 -0.33537 -0.33186 -0.32680 -0.32134 -0.31465 -0.31159 -0.30452 -0.29748 -0.29620 -0.28733 -0.28251 -0.27324 -0.27002 -0.25983 -0.22739 -0.20782 -0.19201 -0.19137 -0.17019 -0.15045 -0.03437 -0.01321 -0.00182 0.03336 0.05598 0.05630 0.08390 0.08850 0.09551 0.10117 0.10732 0.11054 0.11185 0.11621 0.11868 0.12395 0.12988 0.13273 0.13461 0.13895 0.14468 0.14553 0.14789 0.15108 0.16068 0.16369 0.16594 0.17037 0.17265 0.17694 0.18178 0.18236 0.18620 0.18968 0.19445 0.19921 0.20439 0.20781 0.21209 0.21577 0.21904 0.22362 0.23033 0.24062 0.24116 0.25117 0.25183 0.26155 0.26501 0.26938 0.27241 0.27896 0.28318 0.28455 0.29130 0.29938 0.30363 0.30832 0.31062 0.31700 0.32845 0.33197 0.33381 0.34098 0.34642 0.35177 0.36040 0.36479 0.36795 0.37514 0.38105 0.38538 0.38864 0.39614 0.39772 0.40255 0.40845 0.41332 0.41824 0.42242 0.42794 0.43113 0.43393 0.44190 0.45772 0.46059 0.46441 0.47079 0.47790 0.49295 0.50261 0.51477 0.52450 0.52647 0.52800 0.53841 0.54983 0.56636 0.57415 0.58000 0.58519 0.59570 0.60614 0.61350 0.62778 0.63107 0.64170 0.66120 0.67353 0.68489 0.69961 0.70989 0.72897 0.75729 0.76793 0.78832 0.79976 0.81537 0.82236 0.83684 0.84043 0.85223 0.86853 0.87522 0.88480 0.89660 0.92012 0.92597 0.94218 0.95310 0.95599 0.96809 0.97941 0.98348 0.99769 1.01358 1.02379 1.03156 1.04641 1.05659 1.06334 1.07441 1.08267 1.08499 1.09154 1.10729 1.11625 1.11654 1.12878 1.13377 1.15425 1.16444 1.16964 1.18484 1.19880 1.22252 1.22872 1.24570 1.25579 1.26953 1.27986 1.30292 1.31827 1.33585 1.34332 1.43845 1.45114 1.47746 1.49443 1.52451 1.57181 1.60411 1.74750 22.33700 22.48449 22.51171 22.53049 22.56621 22.58284 22.60674 22.61665 22.62534 22.63893 22.64448 22.65280 22.68600 22.70419 22.70896 22.72031 22.74604 22.78368 22.83553 31.49725 31.50250 31.58178 41.58598 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 O N N N 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 -0.277530 -0.070079 -0.405129 -0.373942 -0.227950 -0.172048 -0.514253 -0.166985 -0.612118 -0.462545 0.492560 -0.201736 0.371308 -0.649514 0.228112 0.186239 -0.508171 -0.444322 -0.373120 -0.204265 -0.034916 -0.673512 -0.679519 0.228521 0.239451 0.261336 0.222852 0.208115 0.222224 0.240696 0.228715 0.207472 0.222509 0.196068 0.223883 0.232350 0.263435 0.300791 0.225394 0.212753 0.287615 0.252610 0.214651 0.195554 0.237302 0.236697 0.216684 0.195756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.277530 -0.070079 -0.104338 -0.086327 0.000571 0.067402 -0.030066 0.041130 -0.149198 -0.026358 0.492560 -0.201736 0.371308 -0.007054 0.228112 0.186239 -0.275822 -0.180886 -0.147725 0.008488 0.217694 -0.026005 -0.030381 0.00000 -4.58627872e-02 -6.48488759e-03 -6.20635097e-01 2.74483806e+02 1.10974767e+01 2.29262362e+02 -2.65582043e+01 2.58322698e+01 1.78072615e+02 -10.7502 -5.3526 -0.0005 0.0005 0.0006 6.7654 17.5684 24.8522 32.4658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4642 24.5272 32.4337 55.0000 78.2614 87.6390 134.5180 145.2034 157.5619 181.0177 201.6908 206.7287 208.0293 229.0387 235.4016 253.5133 268.7181 284.6231 305.0882 321.9884 350.5493 378.3932 391.1580 425.5651 432.5028 439.4193 453.8860 470.5821 491.1661 517.7966 531.2437 559.3651 565.2573 577.9071 600.6351 618.4128 635.7838 693.8907 708.6795 731.1928 740.0440 754.1652 778.3861 794.0174 805.2681 833.0904 842.3034 875.4990 879.5475 896.6101 912.8132 920.3332 922.1344 941.4146 949.6076 961.8968 973.2009 1003.1272 1033.5940 1037.0557 1048.7964 1065.9870 1084.3904 1095.5430 1101.0577 1107.8699 1122.8985 1134.7398 1140.7119 1142.6084 1167.9375 1171.9492 1175.1338 1185.0609 1197.8224 1215.7295 1219.6488 1236.3598 1254.9545 1259.3546 1275.9139 1289.3936 1305.1114 1310.8644 1313.9471 1318.4617 1332.7100 1334.0011 1343.6195 1344.4090 1359.9180 1370.5708 1376.8027 1392.9412 1405.6308 1417.9072 1432.1960 1451.5374 1458.1348 1463.8310 1464.8372 1465.0745 1466.1965 1478.4002 1483.7698 1484.6367 1487.1248 1494.5076 1501.6157 1563.6872 1606.1111 1617.4081 1628.7186 2869.4110 2897.5900 2970.1752 2972.1593 2973.7946 2976.3762 2979.0630 2988.5531 2992.1257 3007.2889 3014.3614 3031.5974 3033.4615 3053.3163 3065.5076 3066.7889 3077.7332 3089.3871 3093.5628 3115.7345 3131.7808 3153.3118 3218.3197 3532.9543 3612.6684 4.4164 2.9627 5.0053 4.6755 3.8045 3.6456 3.2769 3.6486 2.5704 2.9610 2.7650 1.0973 3.2762 2.5393 1.2039 1.3505 4.0492 3.3122 4.6710 2.9650 3.3041 2.2677 3.8241 3.8560 2.8645 2.8407 3.4578 3.9863 1.2613 2.7846 3.1697 4.0913 1.2428 3.8701 3.1879 4.2823 2.8268 5.1796 6.7073 4.9942 3.9161 1.5108 1.7167 2.8958 2.5709 4.3163 2.6295 2.7851 1.5805 1.7790 2.2861 1.4003 2.3177 1.3754 1.3546 2.2794 2.1854 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