Gaussian 09 GINC-KIMIK2075 CBGUSER 000118305 EM64L-G09RevD.01 3-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 262.20139999999986 0 1 AuxInfo=1/0/N:13,12,19,20,10,9,21,17,18,8,7,6,15,16,5,14,11,4,3,2,1/E:(3,4)(8,9)(13,14)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,21.1/rA:48O1NNNCCCCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14603.inp" -scrdir="/scratch/" chk=000118305.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 000118305 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 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 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 11 5 7 9 6 8 10 11 14 39 6 11 22 23 24 8 25 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 15 16 17 19 18 20 21 40 21 41 42 43 44 45 46 47 48 1.2134 1.5051 1.5023 1.5034 1.4982 1.4988 1.5025 1.4064 1.4426 1.017 1.5498 1.5444 1.1214 1.1157 1.1105 1.5407 1.1116 1.1119 1.1107 1.1125 1.5284 1.1104 1.1237 1.5289 1.1117 1.1135 1.0999 1.0951 1.0958 1.0989 1.0952 1.0951 1.4151 1.414 1.4004 1.495 1.4041 1.4905 1.397 1.0879 1.3943 1.0885 1.1003 1.0988 1.0981 1.1059 1.095 1.1098 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 11 11 14 2 2 2 6 6 11 3 3 3 5 5 23 2 2 2 8 8 25 3 3 3 7 7 27 2 2 2 12 12 29 3 3 3 13 13 31 1 1 4 9 9 9 33 33 34 10 10 10 36 36 37 4 4 15 14 14 17 14 14 18 15 15 21 16 16 21 15 15 15 42 42 43 16 16 16 45 45 46 17 17 18 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 7 9 9 8 10 10 14 39 39 6 11 22 11 22 22 5 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 4 5 5 33 34 35 34 35 35 36 37 38 37 38 38 15 16 16 17 19 19 18 20 20 21 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 18 48 48 108.5728 111.6994 111.2628 108.7934 110.3058 111.6263 123.9238 120.8153 115.149 109.2607 109.2608 111.9716 106.7494 108.4061 111.038 108.785 113.6025 108.8448 109.0217 109.2525 107.2608 110.2258 108.0063 112.6316 108.725 109.7335 107.393 109.1873 108.4503 112.8431 109.1999 109.6947 107.3913 111.0216 113.0382 107.4416 110.1729 107.7236 107.1911 110.1275 112.8979 107.8032 110.179 109.0483 106.6354 122.2505 124.3906 113.3516 110.8818 112.5078 110.7656 107.4135 107.4956 107.5584 110.8928 112.1648 110.9085 107.1623 107.769 107.7436 118.7543 120.4714 120.7436 119.0433 121.1003 119.8562 118.6802 121.6438 119.6712 120.4408 119.8405 119.7164 120.724 119.496 119.7797 111.4292 112.2434 111.5341 106.5542 107.9016 106.8921 112.5232 113.1605 109.7082 107.652 105.889 107.5357 120.3629 119.7671 119.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 14 14 39 39 11 11 39 39 2 2 2 11 11 11 22 22 22 2 2 6 6 22 22 2 2 2 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 16 16 4 4 15 15 14 14 19 19 14 14 14 17 17 17 14 14 20 20 14 14 14 18 18 18 15 15 40 40 16 16 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 11 22 6 11 22 8 25 26 8 25 26 12 29 30 12 29 30 5 23 24 5 23 24 7 27 28 7 27 28 13 31 32 13 31 32 1 5 1 5 15 16 15 16 3 23 24 3 23 24 3 23 24 1 4 1 4 1 4 3 27 28 3 27 28 3 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 19 17 19 18 20 18 20 21 40 21 40 42 43 44 42 43 44 21 41 21 41 45 46 47 45 46 47 18 48 18 48 17 48 17 48 60.1375 176.5911 -59.9712 -176.8065 -60.3529 63.0848 -59.564 -178.2167 63.3553 177.1173 58.4647 -59.9633 176.2064 -59.3991 58.6523 -62.2806 62.114 -179.8347 61.9271 -59.6948 -179.1195 -175.3196 63.0585 -56.3662 -61.005 -179.898 61.2566 177.0405 58.1475 -60.6979 166.7605 -69.6241 47.8944 -72.1608 51.4546 168.9731 4.8303 -176.1112 -171.1325 7.926 -124.4967 57.5038 51.6733 -126.3262 -61.9009 62.474 179.4014 -179.9397 -55.5648 61.3626 60.3738 -175.2513 -58.3239 -79.7166 101.2483 38.3222 -140.713 156.2943 -22.7408 60.247 178.6725 -63.8878 178.459 -63.1156 54.3242 -64.3528 54.0726 171.5124 -46.3324 73.9856 -165.5927 -172.3358 -52.0179 68.4039 71.0499 -168.6322 -48.2104 -47.6828 72.0894 -167.3863 -172.8656 -53.0935 67.4309 70.4189 -169.809 -49.2847 -177.2691 2.5525 0.7248 -179.4536 177.7945 -3.0008 -0.1649 179.0398 -0.7846 179.7643 179.3916 -0.0596 49.0155 168.4354 -71.6393 -131.1644 -11.7445 108.1808 -0.345 179.4822 -179.5658 0.2614 41.6536 163.9601 -75.9511 -139.1493 -16.8429 103.2459 0.2877 -179.5402 179.7396 -0.0884 0.2889 -179.8833 -179.5378 0.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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= 16290 NPrTT= 81525 LenC2= 14228 LenP2D= 44256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.41D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00262 0.00345 0.00383 0.00409 0.00480 0.00520 0.00714 0.00764 0.00868 0.01333 0.01401 0.01495 0.01521 0.01614 0.01797 0.01915 0.02032 0.02096 0.02107 0.02131 0.02147 0.02237 0.02586 0.03483 0.03932 0.04064 0.04138 0.04212 0.04572 0.04651 0.05366 0.05381 0.05428 0.05443 0.05487 0.05615 0.05669 0.05713 0.05751 0.06055 0.06251 0.07108 0.07234 0.07268 0.07369 0.08028 0.08811 0.08944 0.09039 0.09375 0.09420 0.09433 0.10477 0.12885 0.12892 0.13668 0.15041 0.15213 0.15728 0.15914 0.15950 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16007 0.16037 0.16042 0.16188 0.16269 0.18054 0.19171 0.19914 0.21851 0.22115 0.22557 0.23442 0.24295 0.24523 0.24868 0.24987 0.25243 0.26109 0.26922 0.27795 0.28267 0.29552 0.29722 0.30006 0.30362 0.31156 0.31500 0.31611 0.31972 0.32154 0.32233 0.32268 0.32349 0.32398 0.32415 0.32453 0.32493 0.32575 0.32616 0.32773 0.33048 0.33091 0.33494 0.33647 0.33691 0.33810 0.33828 0.33897 0.34074 0.34162 0.34221 0.34237 0.34551 0.34953 0.34959 0.35044 0.35088 0.36310 0.39304 0.41097 0.42820 0.43996 0.44853 0.45303 0.45973 0.48302 0.52164 0.83750 RFO step: Lambda=-1.17156387D-07. 1 2 3 0.00158266 0.00000280 0.00000000 0.00000262 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.38680 2.80594 2.80615 2.80929 2.79837 2.80218 2.80870 2.64240 2.72224 1.93475 2.92658 2.92224 2.12740 2.10984 2.09165 2.90219 2.08508 2.11843 2.08645 2.11588 2.90949 2.12180 2.08794 2.90954 2.11891 2.09251 2.08638 2.08703 2.08885 2.08702 2.08754 2.08892 2.69875 2.69302 2.67185 2.87110 2.67985 2.86136 2.66822 2.07160 2.66472 2.07151 2.09039 2.08387 2.09633 2.09114 2.08482 2.08834 2.07031 1.91934 1.96496 1.97294 1.90815 1.94486 1.98266 2.21142 2.01886 2.03630 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2.21153 2.01888 2.03615 1.91740 1.95565 1.92696 1.87615 1.87725 1.90812 1.93330 1.96660 1.89577 1.87237 1.90601 1.88863 1.94325 1.89717 1.94140 1.89885 1.89613 1.88576 1.92335 1.90813 1.94301 1.89798 1.90139 1.88914 1.97608 1.94237 1.87188 1.91322 1.88824 1.86763 1.97729 1.94243 1.86736 1.91167 1.89918 1.86133 2.15663 2.14395 1.98124 1.91831 1.96647 1.91770 1.89366 1.89277 1.87303 1.92400 1.95985 1.92080 1.88994 1.89421 1.87315 2.04838 2.11420 2.12000 2.07192 2.10896 2.10223 2.05722 2.13121 2.09445 2.10644 2.08020 2.09644 2.11985 2.07095 2.09228 1.94585 1.93199 1.96056 1.88536 1.86935 1.86686 1.94018 1.93477 1.93090 1.88845 1.86465 1.90286 2.09049 2.09630 2.09637 0.99087 3.07510 -1.07670 -3.07501 -0.99078 1.14060 -0.99716 -3.08860 1.12042 3.07301 0.98158 -1.09259 2.97570 -1.14314 0.89410 -1.11898 1.04537 3.08261 1.03356 -1.06403 3.12686 -3.04364 1.14195 -0.95034 -1.01853 -3.10364 1.09321 3.08045 0.99535 -1.09100 2.96140 -1.15853 0.86851 -1.15739 1.00587 3.03291 -0.08828 2.99842 -3.02715 0.05955 -2.15080 1.02761 0.78632 -2.31846 -1.02582 1.12712 -3.11297 3.12517 -1.00508 1.03801 1.07219 -3.05806 -1.01497 -1.08105 2.11498 1.02723 -2.05993 3.06004 -0.02711 1.01264 3.10391 -1.12380 3.10308 -1.08884 0.96663 -1.13115 0.96012 3.01559 -0.90667 1.20748 -2.98821 -3.08686 -0.97271 1.11478 1.16549 -3.00354 -0.91605 -0.92674 1.18219 -3.01554 -3.10670 -0.99777 1.08768 1.14790 -3.02636 -0.94091 -3.12070 0.03273 -0.01606 3.13737 3.13450 0.01944 0.03124 -3.08382 -0.00913 -3.13593 3.12067 -0.00613 0.91283 3.01205 -1.18556 -2.21671 -0.11749 1.96808 -0.02207 3.13525 3.09358 -0.03230 0.80883 2.91005 -1.25994 -2.30568 -0.20446 1.90873 0.01817 -3.13098 -3.13835 -0.00432 -0.00213 -3.13616 3.12355 -0.01048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.008265 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.276882e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 11 5 7 9 6 8 10 11 14 39 6 11 22 23 24 8 25 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 15 16 17 19 18 20 21 40 21 41 42 43 44 45 46 47 48 1.263 1.4848 1.485 1.4866 1.4808 1.4828 1.4863 1.3983 1.4405 1.0238 1.5487 1.5464 1.1258 1.1165 1.1069 1.5358 1.1034 1.121 1.1041 1.1197 1.5396 1.1228 1.1049 1.5397 1.1213 1.1073 1.1041 1.1044 1.1054 1.1044 1.1047 1.1054 1.4281 1.4251 1.4139 1.5193 1.4181 1.5142 1.412 1.0962 1.4101 1.0962 1.1062 1.1027 1.1093 1.1066 1.1032 1.1051 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 6 6 8 11 11 14 2 2 2 6 6 11 3 3 3 5 5 23 2 2 2 8 8 25 3 3 3 7 7 27 2 2 2 12 12 29 3 3 3 13 13 31 1 1 4 9 9 9 33 33 34 10 10 10 36 36 37 4 4 15 14 14 17 14 14 18 15 15 21 16 16 21 15 15 15 42 42 43 16 16 16 45 45 46 17 17 18 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 7 9 9 8 10 10 14 39 39 6 11 22 11 22 22 5 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 4 5 5 33 34 35 34 35 35 36 37 38 37 38 38 15 16 16 17 19 19 18 20 20 21 40 40 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 18 48 48 109.9702 112.584 113.0412 109.3289 111.4321 113.5983 126.7048 115.6724 116.6713 109.8497 112.0556 110.4042 107.4931 107.5649 109.3298 110.7725 112.6821 108.6206 107.2686 109.2047 108.2145 111.3336 108.6979 111.2317 108.8001 108.6425 108.0504 110.2062 109.329 111.3204 108.7485 108.935 108.2425 113.2146 111.2818 107.248 109.6186 108.1957 107.0192 113.2959 111.2881 106.9959 109.5247 108.8162 106.6463 123.5642 122.8483 113.5078 109.9062 112.6698 109.8753 108.5064 108.4443 107.3186 110.237 112.2911 110.0525 108.2867 108.5291 107.325 117.3643 121.1346 121.4667 118.713 120.8322 120.4514 117.8687 122.1095 120.0041 120.6906 119.1859 120.1179 121.4608 118.6535 119.8795 111.4953 110.6949 112.3233 108.022 107.1105 106.9613 111.1629 110.8504 110.6356 108.2082 106.826 109.0304 119.7742 120.109 120.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 14 14 39 39 11 11 39 39 2 2 2 11 11 11 22 22 22 2 2 6 6 22 22 2 2 2 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 16 16 4 4 15 15 14 14 19 19 14 14 14 17 17 17 14 14 20 20 14 14 14 18 18 18 15 15 40 40 16 16 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 6 11 22 6 11 22 8 25 26 8 25 26 12 29 30 12 29 30 5 23 24 5 23 24 7 27 28 7 27 28 13 31 32 13 31 32 1 5 1 5 15 16 15 16 3 23 24 3 23 24 3 23 24 1 4 1 4 1 4 3 27 28 3 27 28 3 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 19 17 19 18 20 18 20 21 40 21 40 42 43 44 42 43 44 21 41 21 41 45 46 47 45 46 47 18 48 18 48 17 48 17 56.7984 176.2097 -61.6659 -176.1768 -56.7656 65.3588 -57.1543 -176.9845 64.1715 176.0772 56.247 -62.597 170.6131 -65.3907 51.3425 -64.0159 59.9803 176.7135 59.2044 -60.9701 179.1416 -174.3943 65.4312 -54.4571 -58.3387 -177.8141 62.6472 176.5061 57.0307 -62.508 169.7194 -66.3423 49.7983 -66.2586 57.6797 173.8203 -5.0356 171.7954 -173.4284 3.4027 -123.2495 58.8538 45.042 -132.8548 -58.7813 64.5728 -178.3686 179.0537 -57.5922 59.4664 61.4215 -175.2244 -58.1657 -61.9133 121.2298 58.8719 -117.985 175.3513 -1.5056 58.0185 177.8458 -64.3834 177.7882 -62.3845 55.3863 -64.8061 55.0213 172.792 -51.9101 69.2277 -171.1658 -176.8104 -55.6727 63.9339 66.814 -172.0482 -52.4417 -53.0994 67.7349 -172.7768 -177.9952 -57.1609 62.3274 65.7778 -173.3879 -53.8996 -178.8125 1.8532 -0.9232 179.7425 179.6099 1.1392 1.7998 -176.6708 -0.5302 -179.6753 178.8067 -0.3384 52.0471 172.3264 -68.1866 -127.2756 -6.9963 112.4907 -1.271 179.6381 177.2331 -1.8578 46.1263 166.5237 -72.3938 -132.3125 -11.9151 109.1674 1.0511 -179.3898 -179.8118 -0.2527 -0.1252 -179.6842 178.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:13,12,19,20,10,9,21,17,18,8,7,6,15,16,5,14,11,4,3,2,1/E:(3,4)(8,9)(13,14)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,21.1/rA:48O1NNNCCCCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.153770 0.000000 4.285858 2.920031 0.000000 2.296016 3.339645 4.844954 0.000000 2.444339 1.505091 2.478270 2.466802 0.000000 2.834909 2.491173 1.498217 3.651101 1.549769 0.000000 4.491255 1.502289 2.477533 4.621805 2.441828 2.884031 0.000000 4.722489 2.496207 1.498829 5.344344 2.890964 2.436800 1.540707 0.000000 3.729843 1.503439 4.320336 3.227971 2.489763 3.845642 2.480998 3.841401 0.000000 5.180749 4.325222 1.502457 6.047333 3.821390 2.462593 3.830864 2.482693 5.776115 0.000000 1.213440 2.486796 3.812025 1.406388 1.544435 2.483269 3.809734 4.278703 2.944363 4.944545 0.000000 4.876189 2.498965 5.244159 4.659606 3.843833 4.985965 2.979785 4.361179 1.528379 6.625542 4.311014 0.000000 6.609035 5.283906 2.485110 7.225677 4.942849 3.802201 4.406719 3.072120 6.643479 1.528888 6.236133 7.367685 0.000000 2.865618 4.604127 6.203699 1.442585 3.847493 4.906749 5.974928 6.703292 4.292288 7.322828 2.514662 5.558429 8.569720 0.000000 3.950185 5.795190 7.020570 2.459194 4.831427 5.750695 7.067869 7.719398 5.528528 8.038677 3.605364 6.854048 9.241242 1.415105 0.000000 3.147308 4.965263 6.958144 2.479766 4.562151 5.630547 6.436459 7.234463 4.477773 8.089079 3.160565 5.453442 9.396269 1.413995 2.459200 0.000000 4.960094 7.019071 8.364751 3.737614 6.147348 7.045601 8.353377 9.029932 6.642422 9.350208 4.820747 7.850870 10.593311 2.426479 1.400408 2.817847 0.000000 4.353298 6.363720 8.313041 3.751465 5.941811 6.947914 7.837259 8.626290 5.815196 9.391440 4.501452 6.687722 10.726333 2.424190 2.811313 1.404138 2.421754 0.000000 4.510161 6.045747 6.736717 2.881877 4.855419 5.618776 7.109737 7.641275 5.957106 7.662007 3.959529 7.407774 8.734967 2.534360 1.494972 3.833493 2.506102 4.306194 0.000000 2.937684 4.276025 6.614583 2.928366 4.298894 5.373094 5.758763 6.605423 3.735701 7.781421 3.088964 4.416256 9.081547 2.536217 3.833818 1.490503 4.308138 2.503046 5.070234 0.000000 5.123164 7.258432 8.932330 4.237273 6.611917 7.560955 8.686551 9.427320 6.762383 9.955044 5.180336 7.778687 11.265485 2.795427 2.427988 2.432327 1.396998 1.394313 3.793558 3.790187 0.000000 3.308573 2.187620 2.710400 2.557763 1.121360 2.180982 2.720704 3.291412 2.805458 4.075742 2.210466 4.232925 4.966683 3.994064 4.758178 4.938587 6.137502 6.278176 4.507612 4.905542 6.781832 0.000000 2.536013 2.748395 2.197270 4.025424 2.184874 1.115701 3.306849 2.736551 4.125407 2.794300 2.664211 5.084784 4.257450 5.106888 6.058755 5.597043 7.247652 6.869460 6.140924 5.168484 7.596347 3.102084 0.000000 3.015624 3.452062 2.133700 3.688539 2.184019 1.110498 3.888233 3.402139 4.661781 2.665695 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AuxInfo=1/0/N:13,12,19,20,10,9,21,17,18,8,7,6,15,16,5,14,11,4,3,2,1/E:(3,4)(8,9)(13,14)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,21.1/rA:48O1NNNCCCCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069782 0.000000 4.396178 2.917091 0.000000 2.345929 3.528801 4.721966 0.000000 2.470915 1.484838 2.493587 2.464046 0.000000 2.993491 2.482899 1.480834 3.493767 1.548680 0.000000 4.430023 1.484951 2.476007 4.746432 2.432265 2.860567 0.000000 4.742961 2.494595 1.482848 5.346834 2.887022 2.417709 1.535775 0.000000 3.537330 1.486611 4.321512 3.589903 2.471879 3.828924 2.478534 3.836152 0.000000 5.337602 4.324136 1.486300 5.833147 3.823566 2.451614 3.828084 2.484453 5.769068 0.000000 1.263042 2.514054 3.823722 1.398300 1.546384 2.495889 3.822625 4.293979 2.955092 4.944618 0.000000 4.606434 2.526839 5.295933 5.039286 3.847737 4.998190 3.054376 4.423552 1.539638 6.674538 4.313203 0.000000 6.785283 5.318684 2.527781 7.094210 5.005923 3.832227 4.444018 3.086860 6.688188 1.539663 6.289365 7.467317 0.000000 2.960963 4.863684 6.042477 1.440548 3.854696 4.724588 6.152866 6.723357 4.774642 7.032375 2.537382 6.110602 8.351714 0.000000 4.079826 5.953993 6.616527 2.450699 4.743297 5.360002 7.110137 7.525138 6.001235 7.430501 3.609076 7.412273 8.700008 1.428116 0.000000 3.228709 5.381935 7.011359 2.495787 4.678475 5.649068 6.797948 7.491016 5.040472 8.050446 3.226320 6.136470 9.418581 1.425085 2.489002 0.000000 5.099839 7.248494 7.983796 3.743905 6.095145 6.685985 8.465410 8.889023 7.199264 8.739102 4.846425 8.534522 10.035759 2.445138 1.413880 2.851449 0.000000 4.450929 6.793979 8.303657 3.769400 6.042698 6.909438 8.209564 8.857723 6.437688 9.256121 4.567834 7.477538 10.648711 2.435421 2.833948 1.418114 2.441203 0.000000 4.638900 6.027717 6.071615 2.869364 4.647221 5.011066 6.939440 7.177521 6.305839 6.739918 3.927240 7.815944 7.876033 2.563584 1.519318 3.880412 2.546520 4.353216 0.000000 3.023743 4.838095 6.976360 2.975276 4.556062 5.683555 6.303407 7.155211 4.259301 8.131216 3.220958 5.072569 9.478699 2.572448 3.886003 1.514166 4.364526 2.539935 5.134685 0.000000 5.253811 7.612017 8.735907 4.260727 6.647156 7.361847 8.951653 9.483725 7.391041 9.568534 5.237527 8.569052 10.932542 2.820933 2.455723 2.467145 1.411963 1.410111 3.847856 3.846070 0.000000 3.358995 2.153525 2.733637 2.486701 1.125771 2.172112 2.710924 3.284276 2.789906 4.074968 2.193432 4.253775 5.050028 3.910281 4.608614 4.916492 6.009355 6.243803 4.285138 4.971628 6.709821 0.000000 2.660102 2.737410 2.171289 3.902670 2.161363 1.116480 3.274714 2.718570 4.090176 2.795446 2.669305 5.064022 4.268469 4.978643 5.717619 5.699520 6.943008 6.919873 5.576126 5.603956 7.468621 3.081716 0.000000 3.259039 3.435586 2.112984 3.385191 2.179739 1.106855 3.859126 3.376265 4.640488 2.641765 2.711896 5.936069 4.028060 4.450978 4.806781 5.543712 6.106905 6.684444 4.254667 5.868458 6.932230 2.476861 1.801167 0.000000 5.076103 2.114955 3.421896 5.584810 3.384626 3.845207 1.103378 2.160610 2.689591 4.634495 4.620896 2.653952 5.102057 6.947548 8.005017 7.434966 9.325264 8.850396 7.942303 6.744386 9.702983 3.725574 4.061820 4.892580 0.000000 5.039881 2.160429 2.756195 4.834500 2.742147 3.304265 1.121023 2.171631 2.786055 4.116066 4.194551 3.502462 4.508135 6.266728 7.109662 7.032378 8.492722 8.431044 6.796769 6.660478 9.080376 2.537839 3.995096 4.113226 1.800183 0.000000 5.842796 3.435950 2.121718 6.313843 3.875365 3.378762 2.160476 1.104101 4.631813 2.714000 5.341666 5.060132 2.713797 7.715089 8.459995 8.527188 9.844695 9.899379 8.000293 8.194444 10.494874 4.074848 3.739353 4.212965 2.493441 2.450729 0.000000 4.628396 2.778220 2.158663 5.710246 3.317636 2.714040 2.174456 1.119674 4.131438 2.793983 4.481533 4.506386 3.546100 7.001058 7.882259 7.627748 9.187253 8.969213 7.673199 7.182764 9.672838 3.997150 2.535035 3.723317 2.457542 3.094864 1.801857 0.000000 4.259541 2.163883 4.571715 3.673022 2.802268 4.231978 2.767434 4.207629 1.122810 6.057762 3.408268 2.189075 6.834132 4.876225 5.975430 5.281870 7.197383 6.648446 6.151328 4.676224 7.493220 2.651485 4.739072 4.916302 3.069603 2.603374 4.858000 4.748036 0.000000 2.907417 2.098775 4.861590 2.980286 2.621317 4.045870 3.405568 4.592691 1.104892 6.258148 2.466675 2.157239 7.341326 3.958777 5.284851 4.031408 6.379796 5.408717 5.819883 3.160725 6.437796 3.042593 4.190114 4.713075 3.701224 3.755325 5.500501 4.777196 1.791008 0.000000 5.319631 4.581093 2.162512 6.244535 4.232128 2.786135 4.193860 2.757738 6.067161 1.121278 5.189280 6.831355 2.186731 7.374329 7.852232 8.265639 9.103004 9.447443 7.306226 8.255436 9.828666 4.731841 2.666418 3.089489 4.851869 4.727550 3.067619 2.597395 6.536682 6.496905 0.000000 5.338605 4.836690 2.096987 5.633604 4.008016 2.581578 4.572713 3.406788 6.234403 1.107307 4.916272 7.308459 2.167129 6.707733 6.908683 7.823169 8.167685 8.933336 6.088676 8.106691 9.093255 4.156052 3.010988 2.283490 5.490276 4.759948 3.733657 3.747041 6.465093 6.586178 1.787382 0.000000 4.406375 2.729851 5.395285 5.346902 4.077023 5.019688 3.343020 4.455086 2.178760 6.657822 4.411554 1.104067 7.536004 6.349309 7.694320 6.266589 8.773140 7.576927 8.173334 5.110417 8.727063 4.728120 4.841352 6.006509 2.864419 4.068892 5.157025 4.259967 3.105550 2.536054 6.631430 7.328711 0.000000 5.462371 2.902867 5.306728 5.800261 4.304550 5.316489 2.863567 4.244963 2.213806 6.650421 5.067623 1.104411 7.229248 6.976032 8.211406 7.124947 9.397985 8.486919 8.464110 6.132061 9.525431 4.581604 5.470543 6.303180 2.175038 3.181459 4.656457 4.416628 2.535319 3.097844 6.855092 7.390304 1.792415 0.000000 5.144058 3.465713 6.303559 5.375950 4.630818 5.914163 4.085153 5.500470 2.179337 7.712083 4.863087 1.105369 8.516485 6.281592 7.613529 6.125137 8.631386 7.382439 8.155668 4.949079 8.537989 4.936539 5.997193 6.780473 3.700920 4.384966 6.123104 5.607326 2.547198 2.441675 7.895154 8.293614 1.792494 1.779995 0.000000 7.062210 5.431212 2.745200 7.007975 5.039001 4.072962 4.502265 3.403578 6.683164 2.183258 6.383418 7.548108 1.104401 8.285353 8.554998 9.432451 9.911485 10.661309 7.620517 9.563206 10.883056 4.835755 4.747943 4.172326 5.227854 4.290160 2.962769 4.132714 6.645777 7.372305 3.106927 2.544440 7.774379 7.265201 8.543022 0.000000 7.131243 5.330250 2.887129 7.600643 5.324765 4.283810 4.256869 2.882213 6.660641 2.209335 6.689263 7.225090 1.104677 8.918166 9.404132 9.892601 10.761484 11.179017 8.684062 9.791297 11.577508 5.447612 4.603342 4.717229 4.695190 4.397781 2.207576 3.231204 6.852792 7.417395 2.536714 3.103987 7.250178 6.863198 8.296079 1.790424 0.000000 7.510572 6.320895 3.469428 7.883893 5.917546 4.614577 5.515198 4.106935 7.723050 2.181658 7.093846 8.512863 1.105411 9.064601 9.306939 10.158139 10.593350 11.329085 8.412945 10.297546 11.532910 5.987155 4.942566 4.645554 6.157106 5.609999 3.748166 4.411593 7.897379 8.324535 2.536858 2.464488 8.525571 8.297312 9.570558 1.793754 1.780315 0.000000 3.215749 3.628335 4.568984 1.023827 2.508968 3.569080 4.618699 5.261627 3.676597 5.716795 2.060070 5.194711 6.829914 2.108899 2.709566 3.285811 4.071260 4.468254 2.686879 3.800236 4.788517 2.064496 4.235768 3.400543 5.519749 4.471591 6.119867 5.814005 3.466956 3.301665 6.298321 5.496763 5.674089 5.812565 5.540398 6.590487 7.368349 7.647115 0.000000 6.027703 8.119732 8.583518 4.619129 6.880800 7.345151 9.261317 9.599333 8.143057 9.227728 5.731053 9.522863 10.472071 3.438474 2.170823 3.947694 1.096246 3.436013 2.741249 5.460632 2.179167 6.710121 7.654076 6.644480 10.171737 9.228356 10.514322 9.940820 8.081432 7.377298 9.632981 8.553584 9.787056 10.347956 9.645607 10.301822 11.271216 10.955636 4.808205 0.000000 5.038301 7.391268 9.112694 4.657766 6.801972 7.710210 8.845523 9.552858 6.917694 10.091224 5.313185 7.784693 11.504413 3.427498 3.930117 2.168759 3.434590 1.096195 5.449401 2.723666 2.174897 7.082714 7.624352 7.575049 9.390050 9.129131 10.610003 9.586509 7.195942 5.837616 10.213698 9.827734 7.813175 8.838351 7.580123 11.561766 11.978139 12.201438 5.399107 4.341983 0.000000 4.145328 5.498239 5.185205 2.762633 4.041812 4.127245 6.331616 6.378121 6.022339 5.734696 3.470148 7.533766 6.911326 2.840454 2.182579 4.206886 3.322734 4.864312 1.106189 5.304208 4.524637 3.790319 4.676739 3.267790 7.370228 6.270002 7.198800 6.833641 5.978770 5.634593 6.268163 5.042034 7.809574 8.136091 8.012335 6.732374 7.745056 7.404154 2.651282 3.579045 5.940987 0.000000 5.595245 7.096335 6.919093 3.953978 5.687891 5.906344 7.965002 8.111175 7.407781 7.434989 4.975914 8.918541 8.524032 3.471308 2.169908 4.656181 2.635805 4.852224 1.102735 6.021655 4.043549 5.313547 6.448375 5.043829 8.988496 7.799205 8.899303 8.605226 7.237147 6.915288 8.001147 6.670414 9.265540 9.561474 9.251121 8.246706 9.403580 8.958569 3.779090 2.368486 5.927713 1.787308 0.000000 5.055482 5.893637 5.993186 2.962148 4.579915 5.110904 6.681954 7.044668 6.062763 6.775414 4.119250 7.584163 7.770088 2.960501 2.195292 4.292856 3.249082 4.889428 1.109332 5.410788 4.485548 3.971039 5.844776 4.446663 7.679409 6.370750 7.783754 7.676802 5.718488 5.691805 7.473093 6.194971 8.080550 8.143722 7.888650 7.376317 8.547169 8.379404 2.408861 3.442550 5.965084 1.782233 1.777745 0.000000 3.212883 4.254636 6.620064 2.800687 4.141176 5.468607 5.657711 6.684768 3.432108 7.897341 3.072894 4.249027 9.143119 2.816097 4.179670 2.174178 4.863746 3.340430 5.244638 1.106586 4.537286 4.430802 5.533466 5.765923 6.050700 5.914402 7.665584 6.820165 3.720823 2.357663 8.115348 7.960836 4.473744 5.272843 4.049277 9.149292 9.396347 10.036494 3.421933 5.937747 3.608094 5.419075 6.218931 5.298740 0.000000 4.014743 5.784666 8.041384 4.044207 5.623669 6.757671 7.240795 8.146911 5.066642 9.199258 4.314132 5.662527 10.549300 3.469747 4.645307 2.167714 4.850140 2.633777 6.005156 1.103238 4.035521 6.036225 6.621939 6.959447 7.586435 7.610729 9.179550 8.124750 5.476200 3.966305 9.283479 9.190840 5.655273 6.744570 5.362263 10.646822 10.830283 11.371652 4.825702 5.923542 2.362477 6.270845 6.814301 6.290989 1.790143 0.000000 2.306228 4.419536 6.499603 3.119258 4.223559 5.179016 5.902766 6.617569 4.069459 7.578989 2.887951 4.798173 8.973726 2.975399 4.312343 2.166420 4.893182 3.199739 5.447642 1.105103 4.451365 4.869563 4.909458 5.451237 6.307630 6.428564 7.689108 6.497751 4.722360 3.016885 7.573635 7.610160 4.621096 5.869154 4.843423 9.176902 9.243073 9.760045 4.057699 5.972858 3.366947 5.398940 6.354955 5.825928 1.775882 1.798186 0.000000 6.259219 8.691058 9.800640 5.356252 7.736647 8.417186 10.041411 10.563472 8.442268 10.591458 6.313580 9.576973 11.963592 3.916480 3.446813 3.455963 2.178505 2.176905 4.723700 4.715898 1.095562 7.801615 8.489716 7.956322 10.781488 10.174392 11.579151 10.729467 8.545040 7.465528 10.828485 10.079755 9.713024 10.552250 9.495355 11.919411 12.628531 12.531050 5.866123 2.511627 2.505921 5.439688 4.725960 5.371382 5.457454 4.712101 5.322772 0.000000 0.4966464 0.1624525 0.1314952 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= 254 254 254 255 255 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 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= 16290 NPrTT= 81525 LenC2= 14184 LenP2D= 43977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.86D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -901.794694346693 -901.807023443485 -0.012329096791 -902.085522118517 -0.278498675032 -901.264190645724 0.821331472793 -902.175204307635 -0.911013661912 -902.248828266538 -0.073623958902 -902.251420513122 -0.002592246584 -902.251546115518 -0.000125602396 -902.251586428325 -0.000040312807 -902.251491878899 0.000094549426 -902.251497900633 -0.000006021733 -902.251495128402 0.000002772231 -902.251498720985 -0.000003592584 -902.251498832860 -0.000000111875 -902.251498836342 -0.000000003482 -902.251498836550 -0.000000000208 -902.251498836580 -0.000000000030 -902.251498837 17 8.981298765293e+02 -5.584163088745e+03 2.041202050206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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. 2.49068555e-01 -9.07475113e-03 1.18837072e+00 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011043491 -0.000772019 -0.068558993 0.001053623 0.004343554 0.015460807 -0.001743573 -0.000554200 -0.017794622 -0.009799770 -0.000167787 -0.005828554 0.000687423 -0.001442383 -0.014288175 0.004484642 0.000549735 0.008751359 0.001844828 -0.007677687 -0.011542519 0.000753112 0.004953766 0.011632974 -0.006141955 -0.000196791 -0.017148252 -0.005393303 0.002845084 0.011201128 0.009443910 0.003688081 0.074647199 0.001319127 -0.003449761 -0.000726821 0.002792026 0.002220774 0.001065367 0.004666750 0.000665913 0.000574299 0.000216302 0.001330249 0.001551255 0.001527720 -0.002697406 -0.001002947 -0.003949982 0.002502422 0.001207618 -0.001558953 -0.003070987 -0.003071867 0.004485752 0.009563289 0.001592843 0.011029325 -0.006474696 -0.008439248 -0.012508190 -0.000067054 -0.001722844 -0.000612160 -0.001605713 -0.000402723 0.000573819 -0.001629046 0.002230929 0.001770988 -0.001914217 0.001344885 -0.001302196 0.004673399 -0.000412828 -0.001536019 0.003091160 0.002821054 -0.003791074 -0.000647401 -0.000126494 -0.002588075 0.000257809 -0.003292604 0.000948281 0.003338890 0.005190312 0.015880537 0.001731673 0.007588059 -0.000792826 -0.002967891 -0.003298671 0.000606668 -0.004170126 0.001350604 -0.000623781 0.001249839 -0.003693806 0.004456938 -0.001658329 0.004086334 -0.004281727 -0.003504136 0.003315589 -0.003091505 0.001147972 0.002828198 0.004507607 -0.004558059 -0.001271351 0.003933226 0.004592732 -0.003745164 0.007866524 0.001078123 0.002828775 -0.002382929 0.004508302 0.002063370 -0.000952643 -0.004367484 -0.002277890 0.004389247 0.000285135 -0.000480219 -0.003831152 0.000274214 0.000453325 0.003641850 -0.000150232 0.006413820 -0.004847353 0.000010435 -0.002249464 -0.005354873 -0.003421981 0.000007448 -0.000056591 -0.001392425 0.001860218 -0.004696104 -0.000344739 -0.000691712 0.074647199 0.009855887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.266664463713 -902.266685371518 -0.000020907806 -902.266684721456 0.000000650063 -902.266685461073 -0.000000739617 -902.266685491550 -0.000000030477 -902.266685493329 -0.000000001779 -902.266685493548 -0.000000000219 -902.266685493536 0.000000000011 -902.266685493559 -0.000000000023 -902.266685494 9 8.976108034922e+02 -5.550605442962e+03 2.024646854114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.732338 -14.035368 -13.989850 -13.986017 -9.999721 -9.943140 -9.936710 -9.918531 -9.917530 -9.917085 -9.915855 -9.915496 -9.915166 -9.913380 -9.902499 -9.901376 -9.901143 -9.898938 -9.882596 -9.881922 -9.878940 -0.946772 -0.858795 -0.854961 -0.820927 -0.773185 -0.710918 -0.705526 -0.690717 -0.680173 -0.665528 -0.635447 -0.613165 -0.610481 -0.589733 -0.563165 -0.542959 -0.531995 -0.528903 -0.507567 -0.492455 -0.473596 -0.453109 -0.433021 -0.428529 -0.420414 -0.418590 -0.404567 -0.399464 -0.398144 -0.389448 -0.381730 -0.376447 -0.368701 -0.359465 -0.358402 -0.357315 -0.355560 -0.346528 -0.341567 -0.334949 -0.331456 -0.327057 -0.321042 -0.311701 -0.308953 -0.306811 -0.303376 -0.301697 -0.298543 -0.293944 -0.284006 -0.282231 -0.246545 -0.212013 -0.205321 -0.198731 -0.165615 -0.162766 -0.045660 -0.029915 -0.018440 0.040333 0.072169 0.080821 0.091273 0.094300 0.096023 0.099127 0.102112 0.107413 0.108988 0.122989 0.123847 0.130226 0.132000 0.136305 0.139483 0.141194 0.145722 0.147327 0.154418 0.154865 0.157792 0.160940 0.165760 0.167757 0.173198 0.176606 0.180057 0.182722 0.188070 0.191053 0.193785 0.195413 0.197924 0.202801 0.206145 0.210185 0.212732 0.223715 0.228657 0.234210 0.240086 0.244819 0.249513 0.254144 0.268321 0.271112 0.272996 0.278393 0.286203 0.298011 0.300808 0.304260 0.314095 0.318421 0.322383 0.328647 0.329591 0.343855 0.351387 0.352787 0.365540 0.366172 0.367365 0.372312 0.377749 0.379062 0.383529 0.385567 0.395911 0.401560 0.407183 0.409921 0.412424 0.418096 0.425987 0.432904 0.441334 0.443763 0.454769 0.458887 0.471376 0.476072 0.481361 0.499409 0.502778 0.519632 0.525379 0.533186 0.540165 0.550824 0.564417 0.576297 0.599867 0.613032 0.626200 0.629550 0.655493 0.661381 0.673402 0.687340 0.702683 0.725314 0.755584 0.773169 0.793409 0.808765 0.821219 0.832506 0.845800 0.853912 0.856644 0.874359 0.905354 0.908913 0.912636 0.936146 0.941963 0.952516 0.960203 0.971041 0.988977 0.997021 1.001369 1.011619 1.017046 1.037081 1.040324 1.056056 1.066333 1.075596 1.085815 1.090445 1.092601 1.095623 1.098504 1.123222 1.135631 1.146985 1.165356 1.169059 1.177328 1.181513 1.213468 1.229899 1.241691 1.249907 1.261285 1.273972 1.276662 1.325833 1.337931 1.343058 1.368304 1.407213 1.445318 1.516127 1.546329 1.566413 1.631625 1.796503 22.316930 22.461329 22.543738 22.553134 22.557865 22.580721 22.598029 22.618072 22.627881 22.633217 22.646860 22.653888 22.664249 22.689497 22.697049 22.700548 22.798179 31.524854 31.555863 31.557351 41.599009 29.116694 22.044684 22.048826 22.049048 15.956321 15.955378 15.956803 15.955286 15.958390 15.959019 15.956656 15.957219 15.955360 15.957166 15.955646 15.954987 15.956016 15.954880 15.956981 15.956907 15.955156 2.445101 1.771578 1.972044 1.805765 1.560513 1.493571 1.500955 1.428504 1.584562 1.464552 1.494220 1.541970 1.503864 1.495960 1.506983 1.518432 1.456404 1.444123 1.570194 1.325179 1.285534 1.239716 1.196583 1.225005 1.200295 1.224061 1.227520 1.140674 1.141866 1.132750 0.983827 1.356737 1.300428 1.123849 1.218416 1.142320 1.203379 1.455444 1.705263 1.330384 1.232269 1.197237 1.249490 1.234681 1.290412 1.223662 1.126279 1.411497 1.359052 1.162711 1.376628 1.587722 1.701659 1.190970 1.841254 2.026256 1.673359 1.684314 1.736586 1.436335 1.953865 1.257199 1.067428 1.332716 1.408667 1.155853 1.192260 1.340575 1.191190 1.363674 1.181363 1.412045 1.104072 1.242953 1.094131 1.068355 1.288789 1.175888 1.459197 1.188344 1.323213 1.152736 1.249518 1.305224 1.149628 1.188176 1.366835 1.203054 1.274559 1.116059 1.314751 1.297934 1.282356 1.268547 1.373949 1.359245 1.238391 1.574595 1.460143 1.298960 1.356604 1.461170 1.462827 1.355105 1.414872 1.645330 1.569115 1.356225 1.641082 1.488687 1.501529 1.526232 1.543258 1.461266 1.524984 1.676382 1.662403 1.537878 1.879482 1.672822 1.913003 1.770435 1.867964 1.830260 2.343959 2.190247 2.204906 2.016395 2.061061 2.118275 1.947001 1.635571 2.254429 2.042490 1.940156 1.977162 1.745620 1.932452 2.071717 2.122300 2.309329 1.807619 1.840440 2.453729 2.625937 2.145758 2.269189 1.841987 2.070507 2.081688 2.033326 2.159542 2.153760 2.077167 2.064193 2.007241 2.159887 3.063959 2.009335 2.130612 2.294512 2.194246 2.684799 2.285914 2.218658 2.315014 2.484435 2.573485 2.755825 2.578712 2.692161 2.758232 2.726957 2.713642 2.982509 2.997001 2.970995 2.882056 2.984096 2.865442 2.945289 2.949056 2.927468 2.941079 2.925906 2.926153 2.872551 2.744075 2.588587 2.621364 2.655338 2.671883 2.641940 2.665173 2.638560 2.651881 2.655064 2.698692 2.661315 2.647240 2.843639 2.708476 2.639552 2.883887 2.817195 2.847649 2.822414 2.802390 2.736846 2.736883 2.864148 2.725926 2.727747 2.899994 2.803176 2.957440 2.908374 3.481817 3.775516 3.837467 3.814567 5.248011 57.410887 57.403767 57.403616 57.408726 57.408607 57.409859 57.410295 57.399361 57.403950 57.380888 57.383541 57.389451 57.390548 57.396377 57.392873 57.390359 57.383594 80.072476 80.071605 80.072170 105.841544 8.976108034922D+02 PT7400S Tue Oct 3 13:28:11 2017 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.181242 -0.103567 -0.085419 -0.497448 -0.189919 -0.444777 -0.368663 -0.360783 -0.297161 -0.296063 0.142925 -0.738857 -0.715333 0.145747 0.368187 0.388670 -0.441118 -0.437805 -0.844916 -0.851796 -0.227328 0.212526 0.239596 0.211560 0.212989 0.187977 0.198643 0.195905 0.178279 0.216132 0.186525 0.204241 0.238983 0.221685 0.219434 0.232614 0.216621 0.216102 0.298773 0.238381 0.239578 0.245053 0.237098 0.227029 0.216156 0.225550 0.291449 0.227787 0.00000 -9.94314 -9.93671 -9.91853 -9.91753 -9.91709 -9.91585 -9.91550 -9.91517 -9.91338 -9.90250 -9.90138 -9.90114 -9.89894 -9.88260 -9.88192 -9.87894 -0.94677 -0.85880 -0.85496 -0.82093 -0.77319 -0.71092 -0.70553 -0.69072 -0.68017 -0.66553 -0.63545 -0.61316 -0.61048 -0.58973 -0.56317 -0.54296 -0.53200 -0.52890 -0.50757 -0.49245 -0.47360 -0.45311 -0.43302 -0.42853 -0.42041 -0.41859 -0.40457 -0.39946 -0.39814 -0.38945 -0.38173 -0.37645 -0.36870 -0.35947 -0.35840 -0.35731 -0.35556 -0.34653 -0.34157 -0.33495 -0.33146 -0.32706 -0.32104 -0.31170 -0.30895 -0.30681 -0.30338 -0.30170 -0.29854 -0.29394 -0.28401 -0.28223 -0.24655 -0.21201 -0.20532 -0.19873 -0.16561 -0.16277 -0.04566 -0.02991 -0.01844 0.04033 0.07217 0.08082 0.09127 0.09430 0.09602 0.09913 0.10211 0.10741 0.10899 0.12299 0.12385 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85915 0.97406 0.85759 1.31586 1.02620 1.03761 0.42351 0.36955 0.21989 1.15943 0.83082 0.83213 0.78162 0.89680 0.90677 1.19814 0.05227 0.06881 0.36859 1.15942 0.83084 0.83304 0.75580 0.89658 0.91573 1.19282 0.04580 0.05902 0.38123 1.15917 0.83105 0.82085 0.76746 0.96527 1.14960 0.99498 0.12858 0.46700 0.19021 1.17434 0.81394 0.72670 0.61049 0.85881 0.83258 0.90833 0.06264 0.01355 0.14293 1.17432 0.81408 0.73002 0.65122 0.80840 0.91379 0.91207 0.05500 0.19034 0.19178 1.17431 0.81414 0.73117 0.63298 0.80874 0.92746 0.90196 0.07309 0.13107 0.17423 1.17431 0.81415 0.73036 0.63673 0.89755 0.81516 0.92562 0.13931 0.04358 0.18156 1.17434 0.81418 0.73222 0.62564 0.90090 0.82895 0.89726 0.14700 0.02570 0.16162 1.17436 0.81424 0.73403 0.60592 0.88697 0.84542 0.88929 0.07582 0.10849 0.15658 1.17455 0.81389 0.78394 0.32158 0.89156 0.74037 0.83942 0.12631 0.15906 0.04081 1.17424 0.81434 0.72505 0.68979 0.90904 0.87187 0.92912 0.20919 0.15272 0.24045 1.17424 0.81434 0.72509 0.68669 0.88114 0.91285 0.91415 0.15812 0.22571 0.21448 1.17435 0.81388 0.75322 0.40057 0.79527 0.92530 0.85613 -0.03658 -0.02683 0.16997 1.17440 0.81393 0.75579 0.38528 0.91440 0.87190 0.79384 -0.10492 -0.12215 0.17855 1.17442 0.81389 0.75972 0.38791 0.90807 0.88372 0.77904 -0.09959 -0.11465 0.14789 1.17439 0.81407 0.75158 0.55002 0.90481 0.91342 0.79746 0.08125 0.20076 0.23495 1.17439 0.81406 0.75249 0.54886 0.90722 0.91159 0.79458 0.09147 0.17759 0.24511 1.17419 0.81430 0.72144 0.73243 0.92459 0.89419 0.91133 0.25282 0.19861 0.21148 1.17417 0.81425 0.72065 0.74690 0.93353 0.86956 0.93539 0.22464 0.16917 0.24030 1.17441 0.81414 0.75548 0.51999 0.93040 0.89476 0.78124 0.14779 0.00988 0.20445 0.51148 0.30099 0.50668 0.25646 0.51579 0.27854 0.51681 0.27253 0.50961 0.31244 0.51674 0.28231 0.50900 0.30111 0.51124 0.31896 0.51928 0.24190 0.51130 0.31015 0.51673 0.27774 0.50764 0.25453 0.51325 0.27237 0.50960 0.27630 0.50860 0.26491 0.51280 0.27073 0.50958 0.27596 0.49541 0.20409 0.51664 0.25109 0.51640 0.25068 0.50720 0.25089 0.51122 0.25169 0.50894 0.26775 0.50911 0.27693 0.51247 0.26866 0.50071 0.20695 0.51610 0.25819 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.215921 -0.095373 -0.070280 -0.474176 -0.144327 -0.441032 -0.369141 -0.358317 -0.307801 -0.291104 0.108520 -0.715809 -0.706814 0.174717 0.338977 0.359571 -0.422710 -0.417345 -0.835385 -0.828558 -0.232548 0.187536 0.236858 0.205662 0.210654 0.177953 0.200949 0.189898 0.169805 0.238824 0.178548 0.205529 0.237838 0.214382 0.214100 0.226497 0.216466 0.214462 0.300503 0.232275 0.232922 0.241909 0.237089 0.223315 0.213955 0.218866 0.292350 0.225713 0.00000 2.25594651e-01 3.97971274e-01 1.24291413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5734 1.0115 3.1592 3.3664 -116.6327 -119.5048 -134.3989 -1.1457 -1.4111 -1.3203 6.8794 4.0073 -10.8868 -1.1457 -1.4111 -1.3203 -58.5952 6.3686 14.7975 -27.3195 4.8608 -21.5894 -9.2228 3.1152 2.1574 -23.3524 -7726.2801 -2571.9232 -551.0305 -145.4598 77.2059 -100.2688 12.5924 -1.0510 17.7625 -1708.9055 -1530.4527 -537.0088 18.9336 -13.5665 -26.3698 0 -902.2666855 2.714E-9 2.604E-5 5.1146837,2.9793561,-8.0940398,-0.8518356,-1.0491406,-0.9816095 C01 [X(C17H27N3O1)] 0.2255947 0.3979713 1.2429141 @ 0.000007947 -0.000034635 -0.000032813 -0.000067980 -0.000068514 -0.000022586 -0.000017263 0.000004191 0.000021598 0.000037319 -0.000076213 -0.000076437 0.000000738 0.000086587 -0.000093600 0.000016412 -0.000066021 0.000029122 0.000034572 0.000041041 0.000032472 -0.000011397 -0.000016016 -0.000017145 0.000069289 0.000001046 -0.000020849 0.000013149 0.000000809 -0.000029468 -0.000034005 0.000037202 0.000126324 -0.000009312 -0.000000654 0.000012829 0.000006665 -0.000003688 -0.000000811 -0.000034878 0.000019715 0.000016423 0.000007785 -0.000001010 0.000003199 0.000033357 0.000000547 0.000015342 0.000009836 -0.000003398 -0.000028594 -0.000029827 -0.000010000 0.000015695 -0.000015474 -0.000009211 0.000010312 -0.000037991 0.000025771 -0.000007560 0.000024687 -0.000014708 0.000011806 0.000011754 0.000003379 0.000030417 0.000003294 0.000030479 0.000004238 -0.000009708 0.000021179 -0.000020176 0.000004235 0.000006212 -0.000003061 0.000004287 0.000001236 -0.000000843 0.000003800 0.000001143 -0.000003777 0.000017761 -0.000000592 0.000003152 -0.000016705 -0.000006848 0.000019535 -0.000012605 -0.000000770 0.000021580 -0.000004522 0.000006280 0.000006104 -0.000012471 0.000007577 -0.000004662 0.000007154 -0.000003250 0.000012759 -0.000012789 0.000003300 -0.000000326 0.000011210 0.000008273 -0.000008612 -0.000004703 0.000003483 -0.000011312 -0.000012333 0.000019450 -0.000006783 -0.000008561 -0.000008286 0.000006630 -0.000004969 0.000022385 0.000014063 -0.000002946 -0.000014790 -0.000003126 0.000005596 0.000005133 0.000003522 -0.000018413 0.000010167 -0.000011207 0.000003675 -0.000017042 0.000009173 0.000003097 -0.000000666 -0.000029293 -0.000013145 -0.000010148 0.000011079 0.000026167 0.000006477 -0.000002121 0.000020680 -0.000001048 -0.000000943 0.000007528 -0.000005557 -0.000001270 262.20139999999986 AuxInfo=1/0/N:13,12,19,20,10,9,21,17,18,8,7,6,15,16,5,14,11,4,3,2,1/E:(3,4)(8,9)(13,14)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,21.1/rA:48O1NNNCCCCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000118305 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:13,12,19,20,10,9,21,17,18,8,7,6,15,16,5,14,11,4,3,2,1/E:(3,4)(8,9)(13,14)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,21.1/rA:48O1NNNCCCCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15437.inp" -scrdir="/scratch/" chk=000118305-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 000118305 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000044 0.065802 0.021797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.925553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.0811432384 264 612 264 79 79 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 0 262.20139999999986 AuxInfo=1/0/N:13,12,19,20,10,9,21,17,18,8,7,6,15,16,5,14,11,4,3,2,1/E:(3,4)(8,9)(13,14)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,21.1/rA:48O1NNNCCCCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069782 0.000000 4.396178 2.917091 0.000000 2.345929 3.528801 4.721966 0.000000 2.470915 1.484838 2.493588 2.464046 0.000000 2.993492 2.482899 1.480833 3.493767 1.548680 0.000000 4.430023 1.484952 2.476008 4.746432 2.432266 2.860567 0.000000 4.742961 2.494595 1.482848 5.346834 2.887022 2.417709 1.535775 0.000000 3.537330 1.486611 4.321512 3.589903 2.471878 3.828923 2.478533 3.836151 0.000000 5.337602 4.324136 1.486299 5.833147 3.823566 2.451614 3.828084 2.484453 5.769068 0.000000 1.263042 2.514054 3.823722 1.398300 1.546384 2.495889 3.822625 4.293979 2.955092 4.944618 0.000000 4.606434 2.526838 5.295933 5.039286 3.847737 4.998190 3.054376 4.423552 1.539638 6.674537 4.313203 0.000000 6.785283 5.318685 2.527781 7.094210 5.005923 3.832227 4.444018 3.086860 6.688187 1.539663 6.289365 7.467317 0.000000 2.960963 4.863684 6.042477 1.440547 3.854696 4.724587 6.152866 6.723356 4.774642 7.032375 2.537381 6.110601 8.351714 0.000000 4.079826 5.953993 6.616527 2.450699 4.743296 5.360002 7.110137 7.525137 6.001235 7.430501 3.609076 7.412273 8.700007 1.428116 0.000000 3.228709 5.381934 7.011359 2.495787 4.678474 5.649068 6.797948 7.491015 5.040472 8.050446 3.226320 6.136470 9.418581 1.425085 2.489002 0.000000 5.099839 7.248493 7.983796 3.743905 6.095145 6.685985 8.465410 8.889023 7.199264 8.739102 4.846425 8.534522 10.035759 2.445138 1.413880 2.851450 0.000000 4.450928 6.793978 8.303656 3.769399 6.042698 6.909438 8.209563 8.857722 6.437687 9.256121 4.567834 7.477537 10.648710 2.435421 2.833949 1.418114 2.441203 0.000000 4.638900 6.027716 6.071615 2.869363 4.647221 5.011066 6.939441 7.177521 6.305839 6.739918 3.927240 7.815943 7.876033 2.563584 1.519318 3.880412 2.546520 4.353216 0.000000 3.023743 4.838094 6.976360 2.975276 4.556062 5.683555 6.303406 7.155210 4.259300 8.131215 3.220957 5.072569 9.478699 2.572448 3.886003 1.514165 4.364526 2.539935 5.134684 0.000000 5.253811 7.612016 8.735907 4.260726 6.647156 7.361847 8.951653 9.483724 7.391041 9.568534 5.237526 8.569052 10.932541 2.820933 2.455723 2.467146 1.411963 1.410112 3.847856 3.846070 0.000000 3.358996 2.153525 2.733637 2.486702 1.125772 2.172112 2.710924 3.284276 2.789905 4.074968 2.193432 4.253774 5.050028 3.910281 4.608614 4.916492 6.009355 6.243803 4.285138 4.971628 6.709821 0.000000 2.660103 2.737410 2.171289 3.902670 2.161362 1.116480 3.274714 2.718570 4.090176 2.795446 2.669305 5.064022 4.268469 4.978642 5.717618 5.699520 6.943007 6.919872 5.576125 5.603955 7.468620 3.081716 0.000000 3.259040 3.435585 2.112984 3.385191 2.179739 1.106855 3.859126 3.376265 4.640487 2.641765 2.711895 5.936068 4.028060 4.450978 4.806780 5.543712 6.106904 6.684444 4.254667 5.868458 6.932229 2.476861 1.801167 0.000000 5.076103 2.114955 3.421896 5.584810 3.384627 3.845207 1.103378 2.160610 2.689591 4.634495 4.620896 2.653952 5.102057 6.947548 8.005017 7.434966 9.325264 8.850395 7.942303 6.744386 9.702983 3.725574 4.061820 4.892579 0.000000 5.039881 2.160429 2.756195 4.834500 2.742147 3.304264 1.121023 2.171631 2.786054 4.116067 4.194551 3.502461 4.508135 6.266727 7.109662 7.032377 8.492722 8.431044 6.796769 6.660477 9.080376 2.537838 3.995096 4.113226 1.800183 0.000000 5.842796 3.435950 2.121718 6.313843 3.875365 3.378761 2.160477 1.104102 4.631813 2.714000 5.341667 5.060132 2.713797 7.715088 8.459995 8.527187 9.844695 9.899378 8.000293 8.194444 10.494873 4.074848 3.739353 4.212965 2.493441 2.450729 0.000000 4.628396 2.778220 2.158664 5.710246 3.317636 2.714040 2.174456 1.119674 4.131437 2.793983 4.481533 4.506385 3.546101 7.001058 7.882259 7.627747 9.187252 8.969213 7.673199 7.182763 9.672838 3.997150 2.535035 3.723317 2.457541 3.094864 1.801858 0.000000 4.259541 2.163884 4.571715 3.673023 2.802269 4.231978 2.767434 4.207630 1.122810 6.057763 3.408268 2.189074 6.834132 4.876225 5.975430 5.281869 7.197383 6.648445 6.151327 4.676223 7.493220 2.651485 4.739072 4.916302 3.069603 2.603374 4.858000 4.748036 0.000000 2.907418 2.098775 4.861590 2.980287 2.621317 4.045871 3.405568 4.592691 1.104892 6.258148 2.466676 2.157239 7.341326 3.958777 5.284851 4.031408 6.379796 5.408717 5.819883 3.160724 6.437796 3.042593 4.190114 4.713075 3.701224 3.755325 5.500501 4.777196 1.791008 0.000000 5.319631 4.581094 2.162513 6.244535 4.232128 2.786135 4.193861 2.757738 6.067161 1.121278 5.189280 6.831355 2.186731 7.374329 7.852232 8.265639 9.103004 9.447442 7.306226 8.255436 9.828666 4.731841 2.666418 3.089489 4.851869 4.727550 3.067619 2.597396 6.536682 6.496906 0.000000 5.338606 4.836691 2.096987 5.633605 4.008016 2.581579 4.572714 3.406788 6.234403 1.107307 4.916273 7.308459 2.167129 6.707734 6.908683 7.823170 8.167686 8.933336 6.088677 8.106691 9.093255 4.156053 3.010988 2.283491 5.490276 4.759948 3.733657 3.747041 6.465094 6.586179 1.787381 0.000000 4.406375 2.729851 5.395286 5.346902 4.077023 5.019688 3.343020 4.455086 2.178760 6.657822 4.411554 1.104067 7.536004 6.349309 7.694320 6.266589 8.773140 7.576926 8.173334 5.110417 8.727063 4.728120 4.841352 6.006509 2.864419 4.068892 5.157025 4.259968 3.105549 2.536053 6.631431 7.328712 0.000000 5.462371 2.902868 5.306729 5.800262 4.304550 5.316489 2.863567 4.244964 2.213807 6.650421 5.067624 1.104411 7.229248 6.976032 8.211407 7.124946 9.397985 8.486919 8.464110 6.132061 9.525431 4.581604 5.470544 6.303180 2.175039 3.181459 4.656458 4.416628 2.535319 3.097844 6.855093 7.390305 1.792415 0.000000 5.144057 3.465713 6.303558 5.375950 4.630818 5.914163 4.085152 5.500470 2.179337 7.712082 4.863087 1.105369 8.516485 6.281592 7.613530 6.125136 8.631387 7.382438 8.155668 4.949079 8.537989 4.936539 5.997193 6.780473 3.700920 4.384966 6.123103 5.607326 2.547198 2.441675 7.895154 8.293614 1.792493 1.779995 0.000000 7.062210 5.431212 2.745199 7.007975 5.039001 4.072961 4.502265 3.403578 6.683163 2.183258 6.383418 7.548107 1.104401 8.285352 8.554998 9.432451 9.911484 10.661309 7.620517 9.563206 10.883055 4.835755 4.747943 4.172326 5.227853 4.290160 2.962769 4.132714 6.645777 7.372305 3.106927 2.544439 7.774379 7.265201 8.543022 0.000000 7.131242 5.330250 2.887128 7.600643 5.324764 4.283809 4.256868 2.882212 6.660640 2.209335 6.689263 7.225089 1.104677 8.918165 9.404131 9.892600 10.761483 11.179016 8.684061 9.791296 11.577508 5.447612 4.603341 4.717229 4.695189 4.397781 2.207575 3.231204 6.852792 7.417395 2.536714 3.103986 7.250178 6.863198 8.296078 1.790424 0.000000 7.510573 6.320895 3.469428 7.883893 5.917546 4.614577 5.515199 4.106935 7.723050 2.181658 7.093846 8.512863 1.105411 9.064601 9.306939 10.158139 10.593349 11.329085 8.412946 10.297546 11.532910 5.987155 4.942566 4.645554 6.157106 5.610000 3.748166 4.411594 7.897379 8.324536 2.536858 2.464488 8.525571 8.297313 9.570558 1.793755 1.780316 0.000000 3.215749 3.628334 4.568983 1.023827 2.508968 3.569080 4.618699 5.261627 3.676597 5.716795 2.060069 5.194711 6.829914 2.108899 2.709566 3.285810 4.071260 4.468254 2.686878 3.800235 4.788517 2.064496 4.235767 3.400542 5.519749 4.471591 6.119867 5.814005 3.466956 3.301666 6.298321 5.496764 5.674089 5.812566 5.540398 6.590486 7.368349 7.647115 0.000000 6.027704 8.119732 8.583518 4.619129 6.880800 7.345151 9.261317 9.599333 8.143056 9.227729 5.731052 9.522863 10.472071 3.438474 2.170823 3.947694 1.096246 3.436014 2.741249 5.460632 2.179166 6.710122 7.654076 6.644480 10.171737 9.228356 10.514322 9.940820 8.081432 7.377299 9.632981 8.553585 9.787056 10.347956 9.645607 10.301822 11.271216 10.955636 4.808205 0.000000 5.038300 7.391267 9.112693 4.657766 6.801971 7.710210 8.845523 9.552858 6.917693 10.091223 5.313185 7.784692 11.504412 3.427498 3.930117 2.168759 3.434590 1.096194 5.449400 2.723666 2.174896 7.082714 7.624351 7.575048 9.390050 9.129130 10.610003 9.586508 7.195941 5.837616 10.213697 9.827734 7.813175 8.838351 7.580123 11.561765 11.978138 12.201438 5.399107 4.341982 0.000000 4.145328 5.498239 5.185205 2.762633 4.041812 4.127245 6.331617 6.378121 6.022339 5.734697 3.470148 7.533766 6.911326 2.840453 2.182579 4.206886 3.322733 4.864312 1.106189 5.304208 4.524637 3.790319 4.676738 3.267790 7.370228 6.270003 7.198800 6.833642 5.978770 5.634594 6.268163 5.042035 7.809574 8.136092 8.012335 6.732374 7.745056 7.404155 2.651282 3.579044 5.940987 0.000000 5.595246 7.096335 6.919093 3.953978 5.687891 5.906345 7.965002 8.111175 7.407781 7.434989 4.975914 8.918541 8.524032 3.471308 2.169909 4.656182 2.635805 4.852225 1.102735 6.021656 4.043549 5.313548 6.448375 5.043829 8.988496 7.799205 8.899302 8.605226 7.237148 6.915289 8.001147 6.670414 9.265540 9.561474 9.251121 8.246706 9.403580 8.958569 3.779091 2.368487 5.927713 1.787308 0.000000 5.055482 5.893637 5.993185 2.962147 4.579915 5.110904 6.681954 7.044668 6.062763 6.775414 4.119249 7.584163 7.770088 2.960500 2.195292 4.292856 3.249081 4.889428 1.109331 5.410787 4.485547 3.971040 5.844775 4.446663 7.679409 6.370750 7.783754 7.676802 5.718488 5.691805 7.473092 6.194972 8.080551 8.143722 7.888651 7.376317 8.547168 8.379405 2.408861 3.442550 5.965083 1.782233 1.777744 0.000000 3.212882 4.254636 6.620064 2.800687 4.141176 5.468607 5.657712 6.684768 3.432108 7.897341 3.072894 4.249027 9.143119 2.816097 4.179670 2.174177 4.863745 3.340430 5.244637 1.106585 4.537286 4.430802 5.533466 5.765923 6.050701 5.914401 7.665584 6.820165 3.720823 2.357663 8.115348 7.960836 4.473744 5.272844 4.049278 9.149292 9.396346 10.036494 3.421933 5.937747 3.608094 5.419075 6.218930 5.298739 0.000000 4.014742 5.784665 8.041384 4.044207 5.623669 6.757671 7.240795 8.146910 5.066642 9.199258 4.314132 5.662527 10.549300 3.469747 4.645307 2.167713 4.850140 2.633776 6.005156 1.103238 4.035520 6.036225 6.621939 6.959447 7.586435 7.610728 9.179550 8.124749 5.476200 3.966305 9.283479 9.190841 5.655273 6.744570 5.362264 10.646821 10.830283 11.371652 4.825702 5.923542 2.362477 6.270845 6.814301 6.290989 1.790143 0.000000 2.306227 4.419535 6.499603 3.119258 4.223559 5.179016 5.902765 6.617568 4.069458 7.578989 2.887951 4.798172 8.973726 2.975399 4.312343 2.166420 4.893182 3.199738 5.447642 1.105103 4.451365 4.869563 4.909458 5.451237 6.307630 6.428563 7.689108 6.497751 4.722360 3.016885 7.573634 7.610160 4.621095 5.869154 4.843423 9.176901 9.243072 9.760045 4.057698 5.972859 3.366947 5.398940 6.354956 5.825928 1.775882 1.798186 0.000000 6.259218 8.691057 9.800640 5.356252 7.736646 8.417186 10.041411 10.563472 8.442267 10.591458 6.313580 9.576973 11.963591 3.916480 3.446812 3.455963 2.178504 2.176906 4.723699 4.715898 1.095562 7.801615 8.489715 7.956322 10.781488 10.174392 11.579151 10.729466 8.545040 7.465528 10.828485 10.079755 9.713024 10.552250 9.495355 11.919410 12.628530 12.531049 5.866122 2.511626 2.505921 5.439687 4.725960 5.371381 5.457453 4.712101 5.322773 0.000000 C17H27N3O 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 0 262.20139999999986 AuxInfo=1/0/N:13,12,19,20,10,9,21,17,18,8,7,6,15,16,5,14,11,4,3,2,1/E:(3,4)(8,9)(13,14)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,21.1/rA:48O1NNNCCCCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3s7;s2;s3;s1s4s5;s9;s10;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4966464 0.1624525 0.1314952 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= 16290 NPrTT= 81525 LenC2= 14184 LenP2D= 43977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.86D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -901.812208360813 -901.759093579887 0.053114780926 -902.074090523387 -0.314996943500 -902.006601628175 0.067488895213 -902.217995744709 -0.211394116534 -902.265448166796 -0.047452422087 -902.266244848756 -0.000796681960 -902.266548730139 -0.000303881383 -902.266578423304 -0.000029693166 -902.266580700080 -0.000002276775 -902.266631003364 -0.000050303284 -902.266636097751 -0.000005094387 -902.266635086847 0.000001010905 -902.266636280419 -0.000001193572 -902.266636316757 -0.000000036338 -902.266636319632 -0.000000002875 -902.266636319736 -0.000000000105 -902.266636319813 -0.000000000076 -902.266636319748 0.000000000065 -902.266636320 19 8.976110419062e+02 -5.550605797582e+03 2.024646976117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231346 IEndB= 231346 NGot= 402653184 MDV= 402508439 LenX= 402508439 LenY= 402438302 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= 402652436 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= 760000000 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= 1.46D-14 1.00D-09 XBig12= 3.45D+02 7.97D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 7.17D+01 2.41D+00. 144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.06D-01 4.63D-02. 144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.57D-05 6.84D-04. 71 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.41D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 8.89D-13 8.29D-08. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.84D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 652 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.820 3.207 215.272 -6.387 13.113 148.606 406.348 15.395 356.010 -13.709 48.248 291.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7027.800S Tue Oct 3 13:57:38 2017 -18.73234 -14.03537 -13.98984 -13.98601 -9.99973 -9.94314 -9.93671 -9.91853 -9.91753 -9.91708 -9.91585 -9.91549 -9.91517 -9.91338 -9.90250 -9.90138 -9.90114 -9.89894 -9.88259 -9.88192 -9.87894 -0.94677 -0.85879 -0.85496 -0.82093 -0.77318 -0.71092 -0.70553 -0.69071 -0.68017 -0.66553 -0.63545 -0.61316 -0.61048 -0.58973 -0.56316 -0.54296 -0.53200 -0.52890 -0.50757 -0.49245 -0.47360 -0.45311 -0.43302 -0.42853 -0.42041 -0.41859 -0.40457 -0.39946 -0.39814 -0.38945 -0.38173 -0.37645 -0.36870 -0.35946 -0.35840 -0.35732 -0.35556 -0.34653 -0.34157 -0.33495 -0.33146 -0.32706 -0.32104 -0.31170 -0.30895 -0.30681 -0.30338 -0.30170 -0.29854 -0.29394 -0.28401 -0.28223 -0.24655 -0.21201 -0.20532 -0.19873 -0.16561 -0.16277 -0.04566 -0.02991 -0.01844 0.04033 0.07217 0.08082 0.09128 0.09430 0.09602 0.09913 0.10211 0.10741 0.10899 0.12299 0.12385 0.13023 0.13201 0.13630 0.13948 0.14119 0.14572 0.14733 0.15442 0.15487 0.15779 0.16094 0.16576 0.16776 0.17320 0.17660 0.18005 0.18272 0.18807 0.19105 0.19379 0.19541 0.19792 0.20280 0.20615 0.21018 0.21273 0.22372 0.22866 0.23421 0.24008 0.24482 0.24951 0.25414 0.26832 0.27111 0.27299 0.27839 0.28621 0.29801 0.30080 0.30426 0.31409 0.31842 0.32238 0.32865 0.32959 0.34385 0.35138 0.35279 0.36554 0.36617 0.36737 0.37231 0.37776 0.37906 0.38353 0.38557 0.39591 0.40157 0.40718 0.40992 0.41242 0.41809 0.42599 0.43291 0.44134 0.44377 0.45478 0.45889 0.47138 0.47607 0.48137 0.49941 0.50278 0.51962 0.52539 0.53319 0.54016 0.55082 0.56441 0.57629 0.59987 0.61303 0.62620 0.62955 0.65550 0.66138 0.67341 0.68735 0.70269 0.72531 0.75559 0.77317 0.79341 0.80877 0.82122 0.83255 0.84581 0.85391 0.85664 0.87436 0.90535 0.90891 0.91263 0.93614 0.94196 0.95252 0.96020 0.97104 0.98898 0.99702 1.00137 1.01162 1.01704 1.03708 1.04032 1.05605 1.06633 1.07560 1.08581 1.09045 1.09260 1.09562 1.09850 1.12322 1.13563 1.14698 1.16535 1.16906 1.17733 1.18150 1.21346 1.22989 1.24170 1.24991 1.26129 1.27398 1.27666 1.32583 1.33793 1.34306 1.36830 1.40721 1.44532 1.51612 1.54632 1.56642 1.63162 1.79651 22.31693 22.46133 22.54374 22.55313 22.55786 22.58072 22.59803 22.61807 22.62788 22.63322 22.64686 22.65389 22.66425 22.68950 22.69705 22.70055 22.79818 31.52486 31.55587 31.55736 41.59901 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.215927 -0.095326 -0.070237 -0.474078 -0.144368 -0.441087 -0.369144 -0.358266 -0.307789 -0.291211 0.108473 -0.715831 -0.706714 0.174705 0.339088 0.359572 -0.422714 -0.417390 -0.835396 -0.828531 -0.232566 0.187539 0.236840 0.205688 0.210662 0.177935 0.200926 0.189880 0.169820 0.238821 0.178558 0.205556 0.237841 0.214393 0.214101 0.226472 0.216445 0.214444 0.300488 0.232273 0.232923 0.241898 0.237090 0.223306 0.213944 0.218856 0.292325 0.225715 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 O N N N C C C C C C C C C C C C C C C C C -0.215927 -0.095326 -0.070237 -0.173590 0.043171 0.001441 0.019454 0.032540 0.100852 0.092902 0.108473 -0.049495 -0.049354 0.174705 0.339088 0.359572 -0.190441 -0.184466 -0.133103 -0.103407 -0.006851 0.00000 2.37287928e-01 -3.77383095e-01 -1.24710567e+00 2.70819806e+02 3.20657542e+00 2.15271673e+02 -6.38685538e+00 1.31132809e+01 1.48606442e+02 -11.2432 -4.3609 -0.0006 -0.0004 0.0004 7.7913 18.4575 34.4017 43.9108 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 18.3512 34.1383 43.8712 55.7287 67.9549 80.9650 90.9325 108.2271 135.0712 143.9797 150.9293 166.0015 189.7527 200.5725 207.8140 229.9763 235.0957 259.3364 272.8962 274.9380 293.2427 317.1119 328.8981 331.7587 350.1484 385.7729 449.5530 465.4579 472.1197 475.8460 516.4901 518.0193 537.1044 547.7371 577.4534 606.3759 670.9921 690.8860 718.6502 758.6885 768.9314 777.7769 787.5980 801.6757 807.2637 840.5010 880.9110 898.6087 923.5315 930.4694 961.0823 965.4304 975.6511 987.9453 992.2383 1038.3227 1041.9029 1045.7685 1055.3639 1060.9366 1068.9770 1072.7965 1093.9331 1104.0685 1107.8341 1116.2413 1140.0942 1150.4098 1159.1002 1174.0201 1177.6923 1206.0114 1221.5678 1230.6929 1251.5676 1260.1284 1271.1044 1277.2736 1288.9566 1292.6068 1309.8516 1328.7867 1351.0213 1359.0181 1368.9147 1371.1155 1381.9697 1387.4018 1389.1650 1392.9904 1396.1305 1399.0508 1434.3009 1448.1736 1452.1150 1458.3759 1458.7100 1462.3675 1466.6672 1467.9068 1469.1026 1470.7389 1472.4908 1477.3355 1487.9132 1490.3134 1492.2689 1493.5969 1602.6609 1605.3124 1629.8040 2787.1767 2828.9387 2845.5223 2849.1142 2867.8490 2902.1583 2960.1612 2975.9365 2986.6011 2987.5806 3010.2091 3022.6614 3032.6924 3036.6742 3049.7714 3057.4003 3058.0127 3080.2160 3080.7444 3086.3592 3087.8922 3089.9265 3094.0192 3121.6904 3131.5394 3157.0122 3503.6878 3.8810 4.0072 3.2170 2.9631 2.2084 2.6926 4.0990 2.7186 3.3510 2.3292 1.1420 3.0680 2.0190 1.6196 1.7742 1.7895 1.5994 1.7377 1.8316 2.9606 3.9657 2.9253 3.0898 3.5053 3.2603 2.3188 3.2313 3.1710 3.2815 3.5073 3.5617 3.6633 3.9200 3.2028 2.3167 1.3189 4.9998 5.5870 3.8661 3.9459 3.3777 1.2734 2.2943 1.1764 1.2607 4.0082 2.5725 1.3105 2.4311 1.9768 2.5930 2.0247 1.3661 1.6572 2.7614 1.7410 2.0229 1.8700 1.5694 2.0662 2.3908 2.0975 1.8870 2.1669 1.9611 2.9286 1.9963 2.2591 2.3566 2.0836 1.1871 2.8530 1.6376 2.6261 1.3027 1.6510 1.2677 2.3614 1.2821 1.2056 1.3114 1.3031 1.5120 1.3257 4.6176 1.4159 1.3949 1.3239 1.2234 1.3597 1.2642 1.2446 1.9742 1.9449 1.0825 1.0883 1.2514 1.0945 1.4038 1.0882 1.1153 1.0506 1.0525 1.0670 1.2688 1.0856 1.0720 1.2917 6.2458 6.1623 6.2345 1.0794 1.0719 1.0712 1.0708 1.0700 1.0668 1.0416 1.0366 1.0357 1.0357 1.0880 1.0922 1.0863 1.0929 1.0894 1.0966 1.0870 1.0984 1.0979 1.0996 1.0977 1.1004 1.1005 1.0857 1.0919 1.0995 1.0755 0.0008 0.0028 0.0036 0.0054 0.0060 0.0104 0.0200 0.0188 0.0360 0.0284 0.0153 0.0498 0.0428 0.0384 0.0451 0.0558 0.0521 0.0689 0.0804 0.1319 0.2009 0.1733 0.1969 0.2273 0.2355 0.2033 0.3848 0.4048 0.4309 0.4679 0.5598 0.5792 0.6663 0.5661 0.4552 0.2857 1.3263 1.5712 1.1764 1.3382 1.1766 0.4539 0.8385 0.4454 0.4841 1.6683 1.1762 0.6235 1.2217 1.0084 1.4111 1.1119 0.7661 0.9530 1.6018 1.1059 1.2938 1.2049 1.0299 1.3702 1.6097 1.4223 1.3305 1.5563 1.4181 2.1500 1.5288 1.7615 1.8654 1.6921 0.9700 2.4449 1.4398 2.3435 1.2022 1.5447 1.2068 2.2698 1.2550 1.1868 1.3257 1.3556 1.6260 1.4426 5.0982 1.5683 1.5696 1.5015 1.3910 1.5545 1.4518 1.4353 2.3929 2.4032 1.3449 1.3638 1.5688 1.3791 1.7792 1.3816 1.4182 1.3389 1.3445 1.3721 1.6550 1.4206 1.4064 1.6978 9.4520 9.3565 9.7571 4.9402 5.0543 5.1104 5.1212 5.1851 5.2941 5.3776 5.4089 5.4429 5.4464 5.8087 5.8791 5.8867 5.9380 5.9698 6.0398 5.9890 6.1400 6.1396 6.1715 6.1667 6.1903 6.2070 6.2336 6.3089 6.4564 7.7788 0.4465 0.0842 0.4052 0.2095 0.3801 1.7107 1.4534 3.3849 1.0359 1.4010 0.6444 3.3921 3.5131 0.8125 0.5141 1.8803 2.3796 0.4653 0.4584 5.3145 6.0691 1.9390 2.7949 0.3259 7.1291 1.5645 1.7163 1.2323 4.4712 1.8352 0.3604 0.6760 2.2403 8.7293 1.7847 64.9974 9.1403 13.2055 10.1133 2.6703 10.3094 63.0938 9.9530 1.6208 1.4415 1.0627 4.1205 0.1480 1.8317 0.4163 7.7762 10.2824 0.2167 5.4775 6.5226 4.0064 9.6794 6.3747 11.3395 5.2565 1.4224 12.2503 4.5493 19.9470 11.5787 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