Gaussian 09 GINC-KIMIK2028 CBGUSER 000251168 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:8,15,6,7,13,14,10,3,4,5,11,12,16,2,9,1/E:(3,4)(5,6)(8,9)(11,12)/rA:44OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1;s5;s9;s9;s11;s12;s13s14;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15803.inp" -scrdir="/scratch/" chk=000251168.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251168 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 16 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 1 15.9949146 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 9 16 3 4 5 17 6 18 19 7 20 21 10 22 23 8 24 25 8 26 27 28 29 11 12 30 16 31 32 13 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 1.4503 1.4476 1.5423 1.5438 1.5428 1.1173 1.5346 1.1059 1.106 1.535 1.1061 1.1051 1.5311 1.1076 1.1067 1.5352 1.1069 1.1057 1.5352 1.1057 1.1069 1.1054 1.1067 1.5374 1.5364 1.1099 1.5297 1.1092 1.1082 1.5328 1.1079 1.1037 1.532 1.1054 1.1084 1.5356 1.1062 1.107 1.5355 1.107 1.1063 1.1055 1.1073 1.1029 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 5 2 2 2 6 6 18 2 2 2 7 7 20 2 2 2 10 10 22 3 3 3 8 8 24 4 4 4 8 8 26 6 6 6 7 7 28 1 1 1 11 11 12 5 5 5 16 16 31 9 9 9 13 13 33 9 9 9 14 14 35 11 11 11 15 15 37 12 12 12 15 15 39 13 13 13 14 14 41 1 1 1 10 10 43 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 12 30 12 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 10 43 44 43 44 44 115.0328 110.0477 111.3006 108.4174 110.0498 108.2565 108.6909 111.1227 109.9328 109.9217 109.8938 109.8111 106.0322 111.0589 109.8952 110.0804 109.7259 109.7575 106.206 112.0575 109.3682 109.852 109.5102 110.1146 105.7394 111.2859 109.7977 109.8466 109.7637 109.9472 106.0654 111.3348 109.8442 109.7692 109.9383 109.7232 106.0954 111.121 110.0114 109.7019 109.999 109.7177 106.1679 109.4938 102.6646 109.262 112.2551 111.2766 111.5125 111.279 110.9062 110.8911 109.1576 109.3804 105.0261 110.6293 108.9249 110.4635 110.466 110.4461 105.7946 110.6823 109.7291 109.0529 111.0004 110.7448 105.4901 111.3486 109.7545 109.8745 109.8776 109.7981 106.0493 111.3512 109.9008 109.6708 109.8467 109.918 106.0133 111.3214 109.9762 109.6436 109.9763 109.6296 106.1605 103.503 109.4926 108.7554 112.527 112.4648 109.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 9 4 4 4 5 5 5 17 17 17 3 3 3 5 5 5 17 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 5 5 5 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 11 12 30 10 43 44 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 16 31 32 16 31 32 16 31 32 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 43 44 1 43 44 1 43 44 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 78.6629 -161.9093 -43.4417 172.2365 52.04 -67.991 56.7218 178.6011 -65.0454 178.9971 -59.1236 57.2298 -61.507 60.3723 176.7257 -56.6589 64.9408 -178.4238 -179.671 -58.0713 58.5641 61.6691 -176.7312 -60.0958 70.8229 -167.5489 -51.9149 -166.903 -45.2749 70.3592 -48.5102 73.118 -171.248 -56.3256 65.4062 -178.3225 -178.2276 -56.4959 59.7754 65.5062 -172.7621 -56.4908 56.2473 178.2641 -65.4464 -65.4514 56.5654 172.855 178.2004 -59.7828 56.5068 179.5055 -58.7746 57.5117 57.9589 179.6788 -64.0349 -57.9056 63.8142 -179.8995 55.1758 177.2405 -66.3243 -66.5758 55.489 171.9242 177.1144 -60.8209 55.6143 -55.1779 -177.2498 66.3128 -177.1402 60.7879 -55.6494 66.5424 -55.5295 -171.9668 168.4496 46.8466 -68.943 55.1116 -66.4914 177.719 -70.6601 167.7369 51.9473 -172.6161 64.5411 -50.5479 -55.1316 -177.9744 66.9366 70.5115 -52.3313 -167.4203 177.9791 -63.9141 60.7778 55.2478 173.3546 -61.9535 -59.1552 58.9516 -176.3565 -55.0129 -176.9007 66.8564 65.6772 -56.2106 -172.4535 -177.6305 60.4817 -55.7612 55.0303 -66.9204 176.9136 177.1316 55.1808 -60.9851 -66.0412 172.0081 55.8421 55.8087 177.9554 -65.6729 177.6251 -60.2282 56.1435 -66.1049 56.0417 172.4135 -55.8011 -177.9477 65.6886 66.1809 -55.9656 -172.3294 -177.541 60.3125 -56.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 9762 LenP2D= 30843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.47D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00287 0.00379 0.00427 0.00478 0.00485 0.00517 0.00570 0.00612 0.00978 0.01285 0.01772 0.01838 0.01864 0.01919 0.03405 0.03493 0.03589 0.03619 0.03673 0.03818 0.03947 0.04038 0.04112 0.04474 0.04591 0.04729 0.04750 0.04768 0.04788 0.04800 0.04808 0.04829 0.04851 0.05454 0.05477 0.05498 0.05551 0.05572 0.05903 0.05940 0.05988 0.06068 0.06412 0.07395 0.07836 0.08023 0.08051 0.08067 0.08093 0.08106 0.08126 0.08141 0.08212 0.08255 0.08326 0.08427 0.08477 0.08525 0.08626 0.08808 0.11050 0.12023 0.12027 0.12056 0.12119 0.12294 0.12420 0.13650 0.13909 0.14304 0.15937 0.16271 0.17271 0.18157 0.20817 0.21321 0.21555 0.22321 0.23489 0.26553 0.27046 0.27280 0.27570 0.27711 0.27865 0.28170 0.28521 0.28686 0.28745 0.28858 0.28972 0.29089 0.29230 0.29690 0.31136 0.31884 0.32543 0.32733 0.32782 0.32810 0.32849 0.32891 0.32914 0.32920 0.32929 0.32937 0.32940 0.32959 0.32977 0.33008 0.33021 0.33024 0.33055 0.33062 0.33075 0.33082 0.33091 0.33120 0.33213 0.33235 0.33297 0.33359 0.33704 0.38635 0.42728 RFO step: Lambda=-3.85430936D-08. 1 2 3 0.00101766 0.00000238 0.00000000 0.00000085 0.00000007 0.00000007 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 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 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 2.78874 2.77546 2.93267 2.93266 2.92974 2.10419 2.92512 2.09174 2.10058 2.92342 2.09994 2.09539 2.92173 2.10015 2.10016 2.92239 2.09784 2.09333 2.92392 2.09343 2.09782 2.09308 2.09778 2.92207 2.90636 2.11226 2.89645 2.08993 2.09291 2.92859 2.09502 2.09211 2.92535 2.08937 2.09437 2.92451 2.09210 2.09837 2.92477 2.09779 2.09178 2.09257 2.09685 2.10694 2.10258 1.99641 1.92061 1.96426 1.87998 1.92927 1.88124 1.88561 1.95767 1.92584 1.89521 1.91238 1.90714 1.86302 1.96389 1.89641 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1.87300 1.94238 1.90548 1.88751 1.93811 1.91948 1.86872 1.94163 1.91675 1.90907 1.92825 1.90518 1.86110 1.94416 1.91017 1.91573 1.90466 1.92551 1.86171 1.93798 1.92363 1.90444 1.92439 1.90512 1.86671 1.87771 1.91528 1.93405 1.93270 1.92183 1.88274 1.27180 -2.88298 -0.83210 2.99997 0.89596 -1.18144 0.94435 3.08181 -1.16506 3.10450 -1.04122 0.99509 -1.10204 1.03542 3.07174 -0.94880 1.16228 -3.09311 -3.12915 -1.01808 1.00972 1.09684 -3.07527 -1.04747 1.10150 -3.05320 -1.04391 -3.02637 -0.89788 1.11140 -0.97188 1.15661 -3.11729 -0.96722 1.13741 -3.10831 -3.11235 -1.00772 1.02975 1.13526 -3.04329 -1.00582 0.96863 3.10858 -1.13375 -1.13773 1.00222 3.04307 3.10821 -1.03502 1.00583 3.06119 -1.11389 0.94378 0.93757 3.04568 -1.17984 -1.08339 1.02472 3.08239 0.96374 3.10260 -1.13604 -1.14155 0.99731 3.04186 3.10208 -1.04224 1.00231 -0.96105 -3.09987 1.13863 -3.09854 1.04582 -0.99887 1.14301 -0.99581 -3.04050 3.05565 0.95217 -1.09301 0.97780 -1.12569 3.11232 -1.12162 3.05808 1.01290 -3.11761 1.02009 -1.00745 -0.97412 -3.11961 1.13604 1.11922 -1.02627 -3.05381 3.10845 -1.08175 0.99898 0.97298 3.06597 -1.13649 -1.04356 1.04944 3.13016 -0.97356 -3.11385 1.13250 1.11146 -1.02882 -3.06567 -3.11356 1.02934 -1.00750 0.96574 -1.14202 3.10354 3.09239 0.98463 -1.05299 -1.12557 3.04986 1.01223 0.96463 3.10230 -1.13600 3.09828 -1.04724 0.99765 -1.14371 0.99396 3.03885 -0.95887 -3.09609 1.14136 1.15211 -0.98511 -3.03084 -3.09104 1.05492 -0.99081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.008243 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221819e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 9 16 3 4 5 17 6 18 19 7 20 21 10 22 23 8 24 25 8 26 27 28 29 11 12 30 16 31 32 13 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 1.4757 1.4687 1.5519 1.5519 1.5504 1.1135 1.5479 1.1069 1.1116 1.547 1.1112 1.1088 1.5461 1.1114 1.1114 1.5465 1.1101 1.1077 1.5473 1.1078 1.1101 1.1076 1.1101 1.5463 1.538 1.1178 1.5327 1.1059 1.1075 1.5497 1.1086 1.1071 1.548 1.1056 1.1083 1.5476 1.1071 1.1104 1.5477 1.1101 1.1069 1.1073 1.1096 1.1149 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 3 4 4 5 2 2 2 6 6 18 2 2 2 7 7 20 2 2 2 10 10 22 3 3 3 8 8 24 4 4 4 8 8 26 6 6 6 7 7 28 1 1 1 11 11 12 5 5 5 16 16 31 9 9 9 13 13 33 9 9 9 14 14 35 11 11 11 15 15 37 12 12 12 15 15 39 13 13 13 14 14 41 1 1 1 10 10 43 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 4 5 17 5 17 17 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 11 12 30 12 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 10 43 44 43 44 44 114.386 110.0429 112.5438 107.7152 110.539 107.7869 108.0376 112.1661 110.3423 108.5878 109.5715 109.271 106.743 112.5224 108.6564 109.6104 109.1269 110.0962 106.6435 114.5829 108.4529 108.7838 108.9559 109.511 106.2215 111.5702 109.1289 109.9798 109.0653 110.2573 106.7063 111.2015 110.0955 109.2506 110.3426 109.0836 106.7527 110.8909 110.3275 109.1586 110.3335 109.1684 106.8625 112.6083 106.1842 108.8522 111.2326 108.6479 109.2402 112.2367 110.7466 110.1347 108.0055 108.7459 106.7875 110.9292 108.109 110.5436 109.8688 109.9886 107.3131 111.2953 109.1693 108.1485 111.0463 109.9783 107.0678 111.2534 109.8234 109.3776 110.4794 109.1595 106.6296 111.388 109.447 109.7644 109.1319 110.3225 106.6667 111.0393 110.2104 109.118 110.2613 109.1576 106.953 107.5899 109.7388 110.8115 110.731 110.1112 107.874 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 9 9 9 4 4 4 5 5 5 17 17 17 3 3 3 5 5 5 17 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 5 5 5 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 11 12 30 10 43 44 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 16 31 32 16 31 32 16 31 32 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 43 44 1 43 44 1 43 44 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 72.7489 -165.2896 -47.7944 171.7954 51.2463 -67.7812 54.1032 176.5708 -66.7604 177.8692 -59.6633 57.0055 -63.148 59.3195 175.9883 -54.3544 66.6027 -177.2162 -179.2786 -58.3215 57.8596 62.8522 -176.1907 -60.0096 63.123 -174.9235 -59.8014 -173.3868 -51.4333 63.6888 -55.6714 66.2821 -178.5958 -55.4203 65.1697 -178.0959 -178.324 -57.7341 59.0003 65.0482 -174.3619 -57.6274 55.4902 178.1032 -64.9687 -65.197 57.416 174.3441 178.079 -59.308 57.6201 175.488 -63.7171 54.1767 53.809 174.604 -67.5023 -61.9805 58.8144 176.7082 55.2193 177.7691 -65.0896 -65.4078 57.142 174.2832 177.736 -59.7142 57.4271 -55.0595 -177.6058 65.2437 -177.5298 59.9239 -57.2266 65.4979 -57.0484 -174.1989 175.0715 54.5469 -62.6416 56.0124 -64.5122 178.2993 -64.2679 175.2075 58.019 -178.643 58.43 -57.7345 -55.809 -178.736 65.0995 64.1207 -58.8064 -174.9709 178.1821 -61.8963 57.3177 55.8187 175.7403 -65.0458 -59.7132 60.2084 179.4224 -55.7743 -178.4075 64.8959 63.7014 -58.9318 -175.6284 -178.3835 58.9833 -57.7133 55.3281 -65.4399 177.8124 177.1717 56.4036 -60.344 -64.5011 174.7308 57.9832 55.2713 177.7499 -65.0909 177.5259 -59.9955 57.1637 -65.5271 56.9515 174.1107 -54.9369 -177.386 65.4019 66.0157 -56.4334 -173.6455 -177.0994 60.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:8,15,6,7,13,14,10,3,4,5,11,12,16,2,9,1/E:(3,4)(5,6)(8,9)(11,12)/rA:44OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1;s5;s9;s9;s11;s12;s13s14;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886728 0.000000 5.291200 1.542276 0.000000 6.199888 1.543800 2.528703 0.000000 3.728706 1.542801 2.547068 2.529165 0.000000 6.669968 2.537623 1.534624 2.960119 3.909354 0.000000 7.412665 2.538182 2.958932 1.534952 3.897585 2.532215 0.000000 7.682864 2.973918 2.534240 2.535259 4.397667 1.535184 1.535195 0.000000 1.450341 6.232774 6.690549 7.454889 4.951163 8.099600 8.742685 9.072589 0.000000 2.338699 2.549248 3.148119 3.890059 1.531098 4.532351 5.076607 5.401528 3.696146 0.000000 2.440374 6.871502 7.118408 8.050217 5.529584 8.589695 9.377633 9.561423 1.537445 4.434163 0.000000 2.332616 7.109764 7.486504 8.441490 6.016867 8.773732 9.602917 9.879567 1.536402 4.594464 2.552154 0.000000 3.785718 8.373896 8.650311 9.525766 7.005179 10.116901 10.876156 11.091258 2.524673 5.911771 1.532850 2.969628 0.000000 3.717233 8.568661 8.953110 9.855983 7.392919 10.271954 11.069134 11.364265 2.523958 6.031653 2.970109 1.532042 2.535790 0.000000 4.198915 9.045431 9.277763 10.316816 7.794163 10.663013 11.579897 11.760120 2.948115 6.509640 2.534041 2.533327 1.535571 1.535465 0.000000 1.447589 3.906137 4.520693 5.044213 2.526680 5.980050 6.385682 6.779843 2.444536 1.529678 3.115901 3.669318 4.543910 4.937033 5.301495 0.000000 4.912395 1.117347 2.171627 2.170839 2.175673 2.778383 2.777603 3.338691 6.279793 2.696985 7.128718 6.962023 8.594895 8.457443 9.106095 4.139795 0.000000 4.664582 2.182817 1.105935 3.492018 2.786104 2.175592 3.964511 3.491949 6.083923 2.805561 6.509681 6.738407 8.025169 8.209973 8.529272 4.164542 2.505689 0.000000 5.551414 2.182713 1.105988 2.811831 2.770845 2.174571 3.378949 2.824831 6.865810 3.532824 7.069179 7.805884 8.592725 9.203916 9.358038 4.670638 3.093328 1.766895 0.000000 6.460568 2.183766 2.810940 1.106057 2.754271 3.378863 2.173820 2.824332 7.645294 4.235848 8.047110 8.765872 9.512056 10.123001 10.433850 5.201536 3.092758 3.818800 2.641910 0.000000 6.301570 2.185424 3.492091 1.105102 2.760748 3.964219 2.173511 3.490838 7.457313 4.105016 8.165816 8.458825 9.579664 9.828507 10.380096 5.095805 2.504549 4.339094 3.820020 1.768299 0.000000 4.057013 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12.615597 13.089756 7.903067 4.214160 4.353438 3.849100 3.842094 4.359320 6.021284 5.690752 2.501773 2.535395 2.538894 2.502290 0.000000 8.064782 3.420454 2.837222 2.831982 4.627572 2.179601 2.180439 1.110096 9.406963 5.737198 9.756433 10.438795 11.270846 11.867815 12.157063 7.019196 4.069194 3.839383 2.666221 2.657454 3.840611 5.231714 4.498835 3.091660 2.504017 2.504968 3.092451 1.781135 0.000000 2.119714 6.455375 7.169551 7.526833 5.075240 8.611830 8.912490 9.431525 1.117759 4.018768 2.178466 2.178932 2.814961 2.821144 3.385707 2.641395 6.485012 6.730482 7.334152 7.700489 7.351171 4.919211 5.358403 8.682461 9.215171 9.689433 8.994005 10.444656 9.639467 0.000000 2.605174 2.904651 2.872678 4.348135 2.196588 4.317169 5.415868 5.393716 4.040019 1.105943 4.629889 4.890199 6.159412 6.357260 6.758115 2.149497 3.210039 2.256890 3.086213 4.541833 4.820207 3.102222 2.525217 4.558077 4.743155 6.384804 5.649463 6.368144 5.588631 4.544981 0.000000 2.649450 2.823050 3.474883 4.224410 2.189963 4.699248 5.280265 5.652538 3.992022 1.107519 5.044996 4.743533 6.429233 6.196435 6.930184 2.160313 2.565177 3.036945 4.081538 4.762549 4.358670 2.566361 3.104317 4.594527 5.396280 6.246545 5.211300 6.557968 6.112469 4.139226 1.776862 0.000000 2.709933 7.087602 7.205182 8.263524 5.767953 8.700189 9.597271 9.671621 2.164669 4.644957 1.108639 2.803121 2.190581 3.379969 2.832429 3.479896 7.443906 6.618235 7.023441 8.149150 8.460801 6.124411 5.598037 9.024012 8.973830 10.418832 9.926483 10.704987 9.628229 3.083983 4.475746 5.214905 0.000000 2.809479 6.581582 7.014854 7.525359 5.090869 8.560256 8.984849 9.293705 2.195033 4.307638 1.107098 3.508548 2.190971 3.990110 3.515505 2.879903 7.011817 6.671756 6.792537 7.342061 7.547827 5.185822 4.837945 8.936635 9.004448 9.683263 9.361517 10.376505 9.212528 2.507499 4.501420 4.991698 1.784729 0.000000 2.626113 7.206207 7.634164 8.550707 6.160360 8.908834 9.707490 10.020051 2.169001 4.730734 3.497782 1.105647 3.984590 2.201856 3.522769 3.919607 6.977179 6.897605 8.005968 8.920532 8.528835 6.259217 6.665941 8.762241 9.374448 10.643081 9.605821 10.917387 10.391163 2.492534 4.928251 4.434692 3.801870 4.340517 0.000000 2.605558 7.448446 7.578555 8.846907 6.368936 8.912214 10.015406 10.102072 2.157671 4.891843 2.806686 1.108291 3.388371 2.190219 2.841663 4.050684 7.429157 6.760640 7.757920 9.050362 9.007807 6.704906 6.635961 8.924962 9.202693 10.971048 10.070026 11.027440 10.327990 3.083262 4.743955 4.909029 2.608194 3.813518 1.780469 0.000000 4.690086 9.059892 9.399735 10.044963 7.590498 10.934657 11.495424 11.750309 3.509425 6.671513 2.188842 3.987288 1.107091 3.515508 2.195347 5.243843 9.434632 8.941404 9.157251 9.847294 10.054851 7.669888 7.342002 11.285452 11.290664 12.203347 11.852323 12.823955 11.647591 3.821125 6.747460 7.221497 2.519944 2.521337 5.033221 4.216150 0.000000 4.214047 8.616562 9.214944 9.564259 7.120313 10.734888 11.037021 11.496258 2.828954 6.216207 2.185553 3.394230 1.110409 2.832119 2.180829 4.703131 8.844026 8.804801 9.136541 9.505800 9.403571 6.981862 7.070897 10.964371 11.242835 11.729715 11.273477 12.561669 11.520325 2.635750 6.556787 6.588117 3.103099 2.507960 4.218802 4.071021 1.778281 0.000000 4.158208 8.937881 9.529455 10.099898 7.641258 10.924904 11.426885 11.883303 2.834364 6.421317 3.404855 2.184717 2.835761 1.110102 2.180364 5.163151 8.848095 8.926963 9.736873 10.320710 9.926920 7.524315 7.949400 10.895673 11.442564 12.250295 11.420185 12.858462 12.137735 2.651580 6.758611 6.359338 4.071817 4.236069 2.514536 3.102414 3.845734 2.664518 0.000000 4.592751 9.540948 9.883969 10.855191 8.364650 11.222397 12.088169 12.349039 3.503810 6.967274 3.984294 2.186444 3.513909 1.106920 2.193337 5.896367 9.425747 9.121237 10.104044 11.095542 10.833795 8.455077 8.675793 11.159727 11.598093 12.999396 12.065182 13.281016 12.617131 3.829044 7.050127 6.862211 4.199718 5.034720 2.542800 2.512801 4.361209 3.843946 1.778326 0.000000 5.381436 10.306435 10.686840 11.454067 8.919124 12.160312 12.841112 13.134239 3.988943 7.736026 3.517824 3.518120 2.192097 2.192870 1.107342 6.372096 10.432975 10.066083 10.665540 11.467241 11.403708 8.948664 8.947069 12.306115 12.534724 13.644170 13.007050 14.157380 13.210013 4.206454 7.844976 7.957751 3.845859 4.357989 4.367751 3.854717 2.539348 2.501255 2.498293 2.540716 0.000000 4.510394 9.426078 9.581202 10.677037 8.133986 11.022572 11.989344 12.098212 3.399322 6.852459 2.832723 2.837445 2.179695 2.180330 1.109606 5.652203 9.598765 8.871718 9.525401 10.672069 10.788905 8.374607 8.123570 11.201379 11.278445 12.852803 12.192127 13.096337 12.148674 4.072277 6.737540 7.133953 2.657477 3.837844 3.850769 2.672263 2.505582 3.092683 3.092316 2.501268 1.781568 0.000000 2.122807 4.257676 5.190769 5.203096 2.835871 6.613459 6.624187 7.250412 2.677101 2.191396 3.476438 3.987573 4.665660 5.062812 5.531889 1.114943 4.385548 5.002200 5.380313 5.395459 5.006015 2.566353 3.223561 6.749885 7.342948 7.357000 6.762269 8.278211 7.459906 2.354535 3.087160 2.512792 4.099484 3.146523 4.030272 4.546347 5.425355 4.547027 4.979253 6.002527 6.435086 6.014112 0.000000 2.134545 4.267883 4.770059 5.244415 2.788721 6.311106 6.678794 6.999922 2.819288 2.181743 2.895345 4.238953 4.338570 5.333408 5.381347 1.112637 4.763334 4.550096 4.619948 5.129908 5.353690 3.049747 2.594000 6.699012 6.843976 7.414076 7.061487 8.081016 6.978143 3.070202 2.522974 3.088916 3.159166 2.318262 4.644632 4.445485 4.817262 4.547464 5.550241 6.294746 6.358982 5.605443 1.800709 0.000000 1.8654684 0.1269483 0.1247835 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= 206 206 206 206 206 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 9665 LenP2D= 30488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.58D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.272167897332 -662.387440423968 -0.115272526637 -662.692755663253 -0.305315239285 -662.693143083628 -0.000387420375 -662.696781321826 -0.003638238198 -662.697128365524 -0.000347043699 -662.697146788678 -0.000018423154 -662.697502120553 -0.000355331875 -662.697502645720 -0.000000525167 -662.697502673606 -0.000000027886 -662.697502746132 -0.000000072526 -662.697502748672 -0.000000002540 -662.697502748898 -0.000000000226 -662.697502748896 0.000000000002 -662.697502749 14 6.594977822102e+02 -3.763416591396e+03 1.329418670160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24312064e-01 4.80972939e-01 3.73383545e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 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 1 0.003876334 -0.008464850 0.004566224 -0.001784523 0.009207759 -0.000499936 -0.003423407 -0.005764329 0.001541491 0.000667522 -0.002757582 0.004102311 0.002903114 -0.003741975 0.003845741 0.001520695 -0.004719237 -0.006573988 0.006794489 0.004784623 0.002533328 0.005825918 -0.003028400 -0.000399766 0.001929927 -0.014346742 -0.007011738 0.000342944 0.005505667 -0.001990526 -0.000772920 0.003800831 -0.000074994 -0.003384692 0.001578337 0.004001608 -0.004663464 0.005276130 -0.006678100 -0.006348282 -0.007028283 0.003473905 -0.006513712 0.000291564 -0.001219992 0.002452313 -0.015146893 -0.004211967 0.000209423 0.002170436 -0.002111933 -0.000072020 -0.001222196 -0.000343615 0.000947570 0.003502948 -0.000671656 -0.000366391 0.000947882 -0.003109788 -0.001370342 0.000726554 0.002179455 -0.000193665 0.000373867 0.002276892 0.000960739 0.000417672 -0.002603470 -0.000430810 -0.000366227 0.002246525 0.000538477 -0.000986423 -0.001548634 0.001822039 0.000917654 0.000423113 -0.001253890 -0.001830218 0.000749983 0.001640929 -0.000957479 0.000064366 -0.001007928 0.001838612 -0.001222368 -0.004244787 0.002350025 0.001859824 -0.002406312 0.003831589 0.000053862 -0.000966579 0.002939380 0.001276804 -0.000804932 -0.002814350 0.002275467 0.000764149 0.003089379 0.000425865 0.000962465 0.001778677 0.000965616 0.000047176 0.003182742 -0.002211149 -0.000503033 0.000881468 -0.000894830 -0.000478010 0.000573806 0.002255026 -0.000160883 0.002220850 0.000625215 -0.000936772 -0.000726497 0.000473058 -0.001597395 0.000552594 0.000061784 0.001605291 -0.000958457 -0.000861032 0.002463084 0.005506477 0.004708630 0.005410152 0.006612613 -0.002746612 0.015146893 0.003557220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.704455837314 -662.704475177242 -0.000019339928 -662.704475175503 0.000000001739 -662.704475238939 -0.000000063436 -662.704475241304 -0.000000002365 -662.704475242288 -0.000000000984 -662.704475242310 -0.000000000021 -662.704475242 7 6.590167732811e+02 -3.736616380538e+03 1.316264494362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.45921 -0.66929 -0.16014 -0.58801 0.43876 0.28241 0.01220 0.32740 0.01926 -0.07172 -0.04900 -0.04560 -0.10439 0.00040 -0.07713 -0.04396 -0.02162 0.06959 -0.02803 0.04248 0.00484 0.00897 0.00265 0.00680 -0.02729 0.01945 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85935 0.94113 0.93624 0.94522 1.11484 1.34929 0.17600 0.36136 0.47055 1.17435 0.81412 0.72305 0.55471 0.85737 0.86847 0.88084 -0.00930 0.01699 0.08467 1.17430 0.81422 0.72219 0.63603 0.87928 0.89783 0.87811 0.11639 0.17828 0.15541 1.17431 0.81419 0.72206 0.63557 0.86116 0.87813 0.91239 0.06948 0.15767 0.22255 1.17431 0.81418 0.72132 0.65346 0.86161 0.87720 0.91345 0.07547 0.14809 0.19685 1.17430 0.81424 0.72235 0.62984 0.85535 0.88142 0.91495 0.06208 0.15156 0.19776 1.17431 0.81424 0.72258 0.62758 0.87574 0.89415 0.88147 0.11956 0.14593 0.14603 1.17431 0.81428 0.72387 0.62037 0.89127 0.87815 0.88105 0.14528 0.11432 0.13964 1.17448 0.81405 0.74383 0.52841 0.73130 0.89192 0.90834 -0.03712 0.06268 0.11023 1.17427 0.81419 0.72418 0.61773 0.85258 0.88444 0.93114 0.04912 0.13922 0.22731 1.17429 0.81422 0.72477 0.62009 0.87090 0.90830 0.88362 0.10056 0.18549 0.14770 1.17428 0.81418 0.72383 0.63288 0.86059 0.87733 0.92687 0.07476 0.14231 0.22626 1.17431 0.81426 0.72224 0.63062 0.85240 0.88231 0.91646 0.07004 0.13978 0.19318 1.17430 0.81428 0.72284 0.62309 0.86680 0.90342 0.88231 0.10744 0.16072 0.14057 1.17431 0.81428 0.72347 0.62467 0.89605 0.87255 0.88308 0.14998 0.10625 0.14023 1.17442 0.81413 0.74273 0.61846 0.80407 0.82830 0.94656 0.03614 0.11607 0.18613 0.51549 0.29307 0.51687 0.27065 0.51270 0.30236 0.51296 0.29798 0.51531 0.28953 0.51353 0.30215 0.51298 0.29450 0.51337 0.29675 0.51510 0.28912 0.51515 0.29034 0.51356 0.29489 0.51543 0.28708 0.51337 0.29994 0.51610 0.32217 0.51349 0.26553 0.51229 0.28159 0.51086 0.28558 0.51622 0.28282 0.51361 0.27310 0.51113 0.28381 0.51466 0.28523 0.51308 0.29676 0.51345 0.29574 0.51514 0.28283 0.51510 0.28654 0.51309 0.29613 0.51513 0.31063 0.51660 0.30350 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 O 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 H -0.286371 0.034741 -0.452036 -0.447520 -0.435954 -0.403861 -0.401592 -0.382548 0.071877 -0.414167 -0.429946 -0.453300 -0.395600 -0.395762 -0.384872 -0.267009 0.191449 0.212481 0.184938 0.189063 0.195164 0.184321 0.192517 0.189876 0.195779 0.194509 0.191550 0.197487 0.186687 0.161726 0.220974 0.206119 0.203567 0.200964 0.213290 0.205068 0.200109 0.190157 0.190808 0.202037 0.198353 0.190780 0.174244 0.179904 0.00000 -1.33551161e-01 5.25229841e-01 7.43257862e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3395 1.3350 0.1889 1.3904 -96.5688 -102.3231 -100.4027 -2.0707 -0.1841 -0.0364 3.1961 -2.5582 -0.6378 -2.0707 -0.1841 -0.0364 -38.7107 -7.0250 10.5065 -3.3533 -2.5351 3.8236 -3.4874 -1.5090 3.3816 -2.9847 -10881.2402 -639.6436 -426.4667 79.3844 -25.6922 82.5678 -6.4811 -23.1475 -5.1890 -1920.6507 -1887.0416 -169.1207 -5.7380 -8.2833 23.4665 0 -662.7044752 5.532E-9 1.668E-5 2.3761907,-1.9019852,-0.4742054,-1.5394917,-0.1368709,-0.0270361 C01 [X(C15H28O1)] -0.1335512 0.5252298 0.0743258 @ 0.000054045 -0.000043253 -0.000009734 -0.000010308 0.000019386 0.000010836 -0.000008899 -0.000036113 -0.000007033 -0.000012118 0.000009693 -0.000015361 -0.000002063 0.000017268 -0.000011851 -0.000006019 -0.000027975 0.000000605 0.000017417 0.000004127 -0.000004922 0.000006436 0.000001468 -0.000009175 -0.000037641 0.000031940 0.000043712 -0.000026894 -0.000032265 -0.000000931 -0.000029806 0.000018389 -0.000032222 0.000025155 0.000004626 0.000029078 0.000025149 0.000012735 -0.000017842 0.000009507 -0.000001024 0.000018625 -0.000030475 -0.000000735 -0.000002248 0.000001376 0.000016392 -0.000003954 0.000005000 0.000010578 0.000013722 0.000015280 -0.000003975 0.000015166 0.000003355 -0.000005622 -0.000003104 -0.000002266 -0.000002313 -0.000028156 0.000008280 0.000015901 -0.000025024 0.000005945 0.000010278 -0.000024656 -0.000005595 -0.000005151 -0.000021818 -0.000001216 0.000008262 0.000021763 -0.000001722 -0.000010517 0.000019175 -0.000003675 0.000006333 -0.000029845 -0.000009392 0.000014724 -0.000005019 -0.000000483 -0.000002634 0.000008749 -0.000008544 -0.000015862 -0.000009165 0.000004940 0.000013503 -0.000006796 -0.000003626 0.000004665 0.000007927 0.000017349 0.000017683 0.000016908 -0.000004026 -0.000038055 0.000004912 -0.000000773 -0.000022425 -0.000010330 -0.000008637 0.000014455 0.000023430 -0.000006897 -0.000001953 0.000014548 0.000006606 -0.000025752 -0.000008434 -0.000002123 -0.000007003 -0.000007895 0.000005509 0.000027997 0.000009348 0.000009182 0.000012171 0.000024639 0.000005724 -0.000009802 0.000010692 0.000005536 -0.000020550 0.000012321 -0.000007349 0.000013658 -0.000004394 -0.000001243 0.000006749 -0.000006249 196.15989999999994 AuxInfo=1/0/N:8,15,6,7,13,14,10,3,4,5,11,12,16,2,9,1/E:(3,4)(5,6)(8,9)(11,12)/rA:44OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1;s5;s9;s9;s11;s12;s13s14;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000251168 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:8,15,6,7,13,14,10,3,4,5,11,12,16,2,9,1/E:(3,4)(5,6)(8,9)(11,12)/rA:44OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1;s5;s9;s9;s11;s12;s13s14;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16477.inp" -scrdir="/scratch/" chk=000251168-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251168 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 16 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 1 15.9949146 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000091 0.073611 0.026179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.691830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.6306696628 216 496 216 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,15,6,7,13,14,10,3,4,5,11,12,16,2,9,1/E:(3,4)(5,6)(8,9)(11,12)/rA:44OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1;s5;s9;s9;s11;s12;s13s14;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.027268 0.000000 5.415590 1.551900 0.000000 6.334546 1.551894 2.543147 0.000000 3.817814 1.550351 2.580087 2.549552 0.000000 6.847981 2.572367 1.547906 2.974351 3.957546 0.000000 7.597752 2.576982 2.983646 1.547009 3.940341 2.547959 0.000000 7.850743 3.014684 2.558839 2.553157 4.444306 1.546462 1.547273 0.000000 1.475735 6.355427 6.835242 7.556622 5.022295 8.292758 8.898368 9.235964 0.000000 2.422187 2.605458 3.159905 3.955339 1.546112 4.596357 5.178321 5.473018 3.779736 0.000000 2.514616 7.004492 7.359304 8.101185 5.581146 8.880259 9.505850 9.757278 1.546293 4.531045 0.000000 2.410062 7.368345 7.723900 8.689076 6.193067 9.090664 9.925634 10.181661 1.537979 4.784887 2.545374 0.000000 3.872275 8.479617 8.897583 9.528146 7.024417 10.418303 10.963063 11.275454 2.550443 6.003052 1.549745 2.981499 0.000000 3.805751 8.784513 9.201807 10.035819 7.522640 10.598184 11.331346 11.645778 2.547760 6.198378 2.982925 1.548026 2.551525 0.000000 4.324611 9.273868 9.608225 10.460081 7.914726 11.074971 11.823151 12.073641 2.985798 6.691923 2.556464 2.557212 1.547585 1.547724 0.000000 1.468712 3.958215 4.587592 5.096453 2.556041 6.075392 6.470149 6.864316 2.474812 1.532735 3.139838 3.754632 4.555730 5.002249 5.369748 0.000000 5.106195 1.113490 2.167920 2.168865 2.170832 2.816154 2.820796 3.387707 6.444149 2.803909 7.311019 7.304186 8.746560 8.742449 9.408292 4.203784 0.000000 4.815816 2.197256 1.106900 3.509594 2.834187 2.183837 3.988318 3.512973 6.275851 2.823784 6.863423 7.004693 8.401812 8.516856 8.970030 4.260842 2.501349 0.000000 5.602035 2.178016 1.111580 2.822710 2.787535 2.183428 3.397067 2.839533 6.949061 3.480287 7.239902 7.944744 8.777413 9.367926 9.596553 4.701257 3.083009 1.780378 0.000000 6.530861 2.178659 2.822204 1.111241 2.760378 3.386662 2.180519 2.831403 7.689953 4.245042 8.024815 8.924689 9.443999 10.223026 10.485383 5.220881 3.084097 3.835988 2.646735 0.000000 6.441550 2.189283 3.505722 1.108834 2.770591 3.982281 2.191243 3.515101 7.544822 4.189369 8.153785 8.714244 9.495740 9.985145 10.459617 5.140596 2.496915 4.355387 3.831442 1.780507 0.000000 4.106589 2.174725 3.522990 2.701648 1.111353 4.740734 4.167957 5.001878 5.112212 2.177589 5.738352 6.346942 7.060869 7.567984 8.010506 2.746364 2.526460 3.858233 3.772546 2.987706 2.455251 0.000000 4.136882 2.179059 2.812519 2.806975 1.111356 4.235117 4.234115 4.587022 5.233201 2.184799 5.481076 6.520497 6.926570 7.778212 7.955328 2.819661 3.087282 3.175745 2.560340 2.556509 3.152387 1.777716 0.000000 6.945020 2.852310 2.180506 3.386114 4.289532 1.110131 2.825561 2.178415 8.402525 4.755140 9.162609 9.075196 10.677169 10.601866 11.224665 6.283933 2.642409 2.495913 3.095690 4.068873 4.215743 4.970401 4.809836 0.000000 7.327129 3.528457 2.189723 3.980805 4.763023 1.107745 3.511534 2.192010 8.780117 5.235227 9.281083 9.504511 10.829321 11.020515 11.435573 6.680484 3.823501 2.516005 2.504828 4.214469 5.031420 5.651888 4.906749 1.779469 0.000000 8.495710 3.532613 3.989387 2.190458 4.736186 3.512039 1.107796 2.193854 9.739251 6.092086 10.283843 10.837491 11.710353 12.202437 12.649624 7.284561 3.828597 5.037073 4.224292 2.502052 2.527947 4.815747 4.902405 3.837086 4.358584 0.000000 7.715118 2.858216 3.395744 2.181291 4.274486 2.826779 1.110120 2.179354 9.025458 5.342750 9.795195 9.945127 11.231634 11.364756 11.993694 6.682746 2.649311 4.222114 4.078844 3.094505 2.505259 4.405607 4.810194 2.651087 3.836895 1.780036 0.000000 8.838412 4.021192 3.519999 3.515734 5.501527 2.192806 2.193598 1.107609 10.245309 6.474405 10.811134 11.130681 12.333737 12.615597 13.089757 7.903067 4.214160 4.353437 3.849100 3.842094 4.359320 6.021284 5.690752 2.501774 2.535395 2.538894 2.502291 0.000000 8.064781 3.420454 2.837222 2.831981 4.627572 2.179600 2.180438 1.110096 9.406962 5.737199 9.756432 10.438795 11.270846 11.867814 12.157064 7.019196 4.069194 3.839382 2.666221 2.657454 3.840611 5.231714 4.498835 3.091660 2.504017 2.504967 3.092451 1.781135 0.000000 2.119714 6.455375 7.169550 7.526833 5.075240 8.611830 8.912490 9.431525 1.117759 4.018768 2.178466 2.178932 2.814962 2.821144 3.385708 2.641395 6.485011 6.730481 7.334151 7.700488 7.351171 4.919211 5.358403 8.682461 9.215171 9.689432 8.994005 10.444656 9.639467 0.000000 2.605173 2.904651 2.872677 4.348135 2.196587 4.317170 5.415868 5.393717 4.040019 1.105943 4.629889 4.890198 6.159412 6.357260 6.758115 2.149496 3.210039 2.256890 3.086213 4.541833 4.820207 3.102222 2.525217 4.558077 4.743156 6.384804 5.649463 6.368145 5.588631 4.544981 0.000000 2.649450 2.823050 3.474882 4.224409 2.189963 4.699248 5.280265 5.652538 3.992022 1.107518 5.044995 4.743533 6.429233 6.196435 6.930184 2.160312 2.565177 3.036945 4.081537 4.762548 4.358670 2.566361 3.104316 4.594526 5.396280 6.246545 5.211300 6.557968 6.112468 4.139226 1.776862 0.000000 2.709933 7.087602 7.205182 8.263523 5.767953 8.700189 9.597271 9.671621 2.164669 4.644956 1.108639 2.803122 2.190582 3.379970 2.832430 3.479895 7.443906 6.618235 7.023440 8.149149 8.460801 6.124411 5.598037 9.024012 8.973830 10.418832 9.926483 10.704986 9.628229 3.083983 4.475746 5.214905 0.000000 2.809479 6.581581 7.014853 7.525358 5.090869 8.560256 8.984848 9.293705 2.195033 4.307638 1.107098 3.508548 2.190971 3.990110 3.515506 2.879903 7.011817 6.671756 6.792537 7.342061 7.547827 5.185822 4.837945 8.936635 9.004448 9.683263 9.361517 10.376505 9.212528 2.507499 4.501419 4.991698 1.784729 0.000000 2.626113 7.206207 7.634163 8.550707 6.160360 8.908835 9.707490 10.020051 2.169001 4.730734 3.497781 1.105647 3.984590 2.201856 3.522770 3.919607 6.977179 6.897605 8.005968 8.920531 8.528835 6.259217 6.665941 8.762241 9.374449 10.643081 9.605821 10.917387 10.391163 2.492534 4.928251 4.434693 3.801871 4.340517 0.000000 2.605559 7.448446 7.578554 8.846907 6.368936 8.912215 10.015406 10.102072 2.157671 4.891843 2.806686 1.108291 3.388371 2.190219 2.841664 4.050684 7.429157 6.760640 7.757920 9.050362 9.007807 6.704906 6.635961 8.924961 9.202693 10.971048 10.070025 11.027440 10.327990 3.083263 4.743955 4.909029 2.608195 3.813518 1.780469 0.000000 4.690087 9.059892 9.399735 10.044963 7.590498 10.934657 11.495424 11.750310 3.509425 6.671513 2.188843 3.987289 1.107092 3.515509 2.195348 5.243843 9.434633 8.941405 9.157252 9.847294 10.054851 7.669888 7.342003 11.285452 11.290665 12.203347 11.852323 12.823955 11.647591 3.821126 6.747460 7.221497 2.519945 2.521337 5.033221 4.216151 0.000000 4.214048 8.616562 9.214944 9.564259 7.120313 10.734888 11.037021 11.496258 2.828954 6.216207 2.185554 3.394231 1.110409 2.832120 2.180830 4.703131 8.844026 8.804801 9.136541 9.505800 9.403571 6.981862 7.070896 10.964371 11.242836 11.729715 11.273477 12.561669 11.520324 2.635751 6.556786 6.588117 3.103099 2.507960 4.218802 4.071022 1.778281 0.000000 4.158208 8.937881 9.529455 10.099898 7.641258 10.924904 11.426885 11.883303 2.834365 6.421317 3.404855 2.184717 2.835761 1.110103 2.180364 5.163151 8.848095 8.926963 9.736873 10.320710 9.926919 7.524315 7.949400 10.895673 11.442564 12.250295 11.420184 12.858462 12.137734 2.651580 6.758611 6.359338 4.071817 4.236070 2.514536 3.102414 3.845735 2.664518 0.000000 4.592751 9.540948 9.883968 10.855190 8.364650 11.222397 12.088169 12.349039 3.503810 6.967273 3.984294 2.186444 3.513909 1.106920 2.193338 5.896367 9.425747 9.121237 10.104044 11.095541 10.833795 8.455076 8.675792 11.159727 11.598093 12.999396 12.065182 13.281016 12.617130 3.829044 7.050127 6.862211 4.199719 5.034721 2.542800 2.512802 4.361210 3.843947 1.778326 0.000000 5.381436 10.306435 10.686840 11.454066 8.919124 12.160312 12.841112 13.134239 3.988944 7.736026 3.517824 3.518121 2.192097 2.192870 1.107341 6.372096 10.432975 10.066084 10.665540 11.467240 11.403708 8.948664 8.947069 12.306115 12.534725 13.644170 13.007050 14.157380 13.210013 4.206454 7.844975 7.957751 3.845859 4.357989 4.367751 3.854717 2.539348 2.501256 2.498294 2.540717 0.000000 4.510394 9.426078 9.581201 10.677036 8.133986 11.022572 11.989343 12.098212 3.399321 6.852459 2.832723 2.837445 2.179694 2.180330 1.109606 5.652202 9.598764 8.871718 9.525400 10.672068 10.788905 8.374606 8.123570 11.201378 11.278445 12.852802 12.192126 13.096336 12.148674 4.072277 6.737539 7.133952 2.657477 3.837844 3.850768 2.672263 2.505583 3.092683 3.092316 2.501269 1.781568 0.000000 2.122807 4.257676 5.190768 5.203096 2.835871 6.613459 6.624186 7.250412 2.677101 2.191396 3.476438 3.987573 4.665660 5.062812 5.531890 1.114944 4.385548 5.002201 5.380313 5.395458 5.006015 2.566353 3.223561 6.749885 7.342948 7.356999 6.762269 8.278211 7.459905 2.354535 3.087160 2.512792 4.099484 3.146523 4.030272 4.546347 5.425355 4.547027 4.979253 6.002527 6.435086 6.014112 0.000000 2.134545 4.267883 4.770058 5.244414 2.788721 6.311106 6.678793 6.999922 2.819287 2.181743 2.895345 4.238952 4.338570 5.333408 5.381348 1.112636 4.763334 4.550096 4.619948 5.129907 5.353690 3.049747 2.594000 6.699011 6.843976 7.414076 7.061486 8.081015 6.978142 3.070202 2.522973 3.088915 3.159166 2.318262 4.644631 4.445485 4.817262 4.547464 5.550241 6.294746 6.358982 5.605442 1.800709 0.000000 C15H28O 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 0 196.15989999999994 AuxInfo=1/0/N:8,15,6,7,13,14,10,3,4,5,11,12,16,2,9,1/E:(3,4)(5,6)(8,9)(11,12)/rA:44OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1;s5;s9;s9;s11;s12;s13s14;s1s10;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8654689 0.1269483 0.1247835 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= 11628 NPrTT= 57036 LenC2= 9665 LenP2D= 30488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.58D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -662.299873334869 -662.412318254678 -0.112444919809 -662.700038999648 -0.287720744970 -662.700016177938 0.000022821710 -662.703590168350 -0.003573990412 -662.703922390788 -0.000332222437 -662.703941391618 -0.000019000830 -662.704524795495 -0.000583403878 -662.704525506816 -0.000000711320 -662.704525518303 -0.000000011487 -662.704525615235 -0.000000096932 -662.704525617567 -0.000000002332 -662.704525617928 -0.000000000362 -662.704525617946 -0.000000000018 -662.704525618 14 6.590165182802e+02 -3.736616250069e+03 1.316264536508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 939524096 MDV= 664727765 LenX= 664727765 LenY= 664680668 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756555. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 1.40D+02 1.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 9.69D+00 3.26D-01. 132 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 2.18D-02 1.23D-02. 132 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 4.81D-06 1.47D-04. 51 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.49D-10 1.06D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 6.43D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 582 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.187 -0.521 144.096 -0.081 0.008 136.333 254.880 -0.555 241.253 0.669 0.173 236.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2614.500S Fri Feb 9 14:29:14 2018 -18.74379 -9.93474 -9.92874 -9.88967 -9.88926 -9.88696 -9.88603 -9.88458 -9.88408 -9.88207 -9.88146 -9.88137 -9.88126 -9.88067 -9.88053 -9.87915 -0.91305 -0.74742 -0.74276 -0.70425 -0.66882 -0.66246 -0.65677 -0.64300 -0.58774 -0.54534 -0.53815 -0.53110 -0.51853 -0.50391 -0.48927 -0.48310 -0.43235 -0.41971 -0.41171 -0.40956 -0.38874 -0.38504 -0.38003 -0.37814 -0.37334 -0.35923 -0.35454 -0.34197 -0.32888 -0.32740 -0.32484 -0.31973 -0.30498 -0.29671 -0.29553 -0.29244 -0.28753 -0.28325 -0.27555 -0.27356 -0.26498 -0.26224 -0.26088 -0.24605 -0.24304 -0.24210 -0.18910 0.06664 0.08577 0.08864 0.09912 0.10601 0.10938 0.11021 0.11388 0.11527 0.11742 0.11822 0.12316 0.13260 0.13956 0.14131 0.14552 0.14812 0.15899 0.16350 0.17279 0.17666 0.18239 0.18597 0.19016 0.19324 0.19467 0.19550 0.19952 0.20005 0.20455 0.20501 0.20943 0.21236 0.21474 0.22200 0.22270 0.22598 0.22983 0.23117 0.24173 0.24638 0.25718 0.26026 0.26828 0.26987 0.28436 0.29402 0.29955 0.30081 0.31030 0.31277 0.31798 0.32368 0.32721 0.33728 0.35242 0.35520 0.35876 0.36553 0.37259 0.37359 0.37973 0.38531 0.38792 0.40196 0.41792 0.42468 0.43359 0.44110 0.45994 0.46724 0.47310 0.47834 0.48133 0.48789 0.49384 0.50403 0.51313 0.52603 0.53356 0.53958 0.56354 0.57934 0.60365 0.62001 0.69043 0.70414 0.70749 0.73110 0.75797 0.78469 0.84656 0.85010 0.88723 0.89482 0.91254 0.93359 0.94696 0.96224 0.96496 0.96768 0.97598 0.98318 0.99489 1.01588 1.02204 1.02595 1.04130 1.06017 1.07957 1.08636 1.10939 1.11488 1.11928 1.12816 1.13994 1.15273 1.15853 1.16243 1.17538 1.18326 1.19004 1.19726 1.20235 1.20972 1.22885 1.25434 1.26360 1.30179 1.31088 1.36868 1.41504 1.42358 1.44930 1.46287 1.55002 1.82778 22.45588 22.48118 22.54439 22.58504 22.60314 22.60695 22.61443 22.65277 22.66692 22.67310 22.67932 22.68602 22.69466 22.70219 22.70777 41.59083 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 O 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 H -0.286401 0.034688 -0.452353 -0.447334 -0.435853 -0.403748 -0.401912 -0.382436 0.071937 -0.414229 -0.430181 -0.453121 -0.395320 -0.395972 -0.384901 -0.266989 0.191461 0.212538 0.185024 0.189055 0.195138 0.184307 0.192500 0.189876 0.195761 0.194554 0.191636 0.197482 0.186693 0.161724 0.220975 0.206129 0.203619 0.201014 0.213244 0.205013 0.200056 0.190087 0.190862 0.202081 0.198353 0.190787 0.174242 0.179912 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 O C C C C C C C C C C C C C C C -0.286401 0.226149 -0.054791 -0.063141 -0.059046 -0.018110 -0.015722 0.001738 0.233661 0.012874 -0.025547 -0.034864 -0.005176 -0.003029 0.004238 0.087166 0.00000 -1.40744428e-01 -5.26631133e-01 -4.55334239e-02 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