Gaussian 09 GINC-KIMIK2071 CBGUSER 000294859 EM64L-G09RevD.01 17-Apr-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 208.17389999999995 0 1 AuxInfo=1/0/N:12,13,14,8,9,10,11,16,17,15,5,4,7,3,6,2,1/E:(1,2,3)(4,5)(6,7)/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s3;s6;s6;s7;s7;s7;s1;s15;s2s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2046.inp" -scrdir="/scratch/" chk=000294859.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 000294859 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 6 15 28 17 50 51 4 5 8 9 6 18 19 7 20 21 10 11 12 13 14 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 44 45 17 46 47 48 49 1.5023 1.4937 1.0253 1.4944 1.0155 1.0152 1.5672 1.5453 1.5409 1.5472 1.5564 1.108 1.1084 1.5509 1.1155 1.11 1.5352 1.5546 1.5402 1.5527 1.5391 1.0931 1.0931 1.0996 1.0936 1.093 1.0993 1.0946 1.0935 1.1026 1.0927 1.094 1.094 1.0936 1.0986 1.0938 1.0933 1.0936 1.0937 1.0986 1.0939 1.0938 1.5368 1.1126 1.1125 1.5371 1.1063 1.1093 1.1124 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 6 6 15 17 17 50 4 4 4 5 5 8 3 3 3 6 6 18 3 3 3 7 7 20 1 1 1 4 4 10 5 5 5 12 12 13 3 3 3 22 22 23 3 3 3 25 25 26 6 6 6 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 7 7 7 41 41 42 1 1 1 16 16 44 15 15 15 17 17 46 2 2 2 16 16 48 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 15 28 28 50 51 51 5 8 9 8 9 9 6 18 19 18 19 19 7 20 21 20 21 21 4 10 11 10 11 11 12 13 14 13 14 14 22 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 16 48 49 48 49 49 115.9032 110.0544 109.4771 110.1438 110.6329 106.787 110.0554 109.3822 105.5316 112.3877 111.5374 107.6852 121.1155 106.9246 107.6996 107.5372 107.5349 104.9366 122.5505 106.8866 107.23 107.1756 107.3866 104.2055 107.5623 109.5526 111.0455 112.8933 107.1357 108.6498 112.5318 106.6207 112.5606 107.7241 109.2513 107.9053 111.9618 111.7521 110.8342 107.8168 106.8461 107.3806 111.565 111.7853 110.8816 108.0457 107.0221 107.3141 111.0255 112.3451 110.0937 107.6103 107.9601 107.6353 111.977 111.2377 111.5175 107.4599 107.5443 106.8461 111.4453 111.2054 111.4341 107.4807 107.6989 107.3689 111.3804 111.2342 111.4431 107.4811 107.6808 107.4159 111.2175 111.3819 111.4581 107.4392 107.479 107.6597 109.9691 108.2543 112.9006 109.7648 109.3403 106.5232 111.5235 110.6027 109.4888 110.2373 109.3285 105.4738 109.4411 107.7788 113.5856 109.7762 109.7366 106.4252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 28 28 28 6 6 6 28 28 28 50 50 50 51 51 51 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 10 10 10 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 1 1 1 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 15 15 15 15 15 15 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 10 11 4 10 11 16 44 45 16 44 45 16 48 49 16 48 49 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 46 47 17 46 47 17 46 47 2 48 49 2 48 49 2 48 49 178.0441 -58.9034 61.1137 53.1629 176.2153 -63.7675 -178.876 61.2096 -56.4638 -53.6988 -173.6132 68.7134 -179.956 60.7049 -56.9411 -62.127 178.5338 60.8879 -42.9444 -166.4192 81.2523 80.9906 -42.4843 -154.8128 -163.4138 73.1114 -39.2171 -175.4084 60.5435 -50.7197 62.4192 -61.6289 -172.8921 -58.6306 177.3212 66.0581 -72.6952 48.3762 168.1091 49.8579 170.9293 -69.3378 173.0928 -65.8358 53.8971 65.1425 -55.9666 -175.6695 -54.3512 -175.4603 64.8367 -178.1043 60.7866 -58.9163 76.3284 -44.6488 -164.2162 -160.4857 78.5371 -41.0303 -47.9452 -168.9224 71.5102 64.7193 -177.3889 -59.2602 -171.3639 -53.4721 64.6566 -59.8988 57.993 176.1217 -170.3592 69.0814 -50.8626 -50.5206 -171.0799 68.9761 68.1696 -52.3897 -172.3337 60.4802 -179.2574 -60.0854 -56.711 63.5513 -177.2767 -178.9673 -58.7049 60.4671 51.1548 -68.7506 171.4931 -66.0838 174.0108 54.2545 176.9476 57.0422 -62.714 -60.9945 179.1239 59.2826 60.0188 -59.8629 -179.7041 177.86 57.9783 -61.8629 65.6055 -54.2128 -174.4744 -60.1707 -179.9891 59.7494 -177.0246 63.1571 -57.1044 -66.2543 56.8049 172.6151 52.7385 175.7978 -68.3921 169.2515 -67.6893 48.1209 -178.0262 -59.9265 56.7041 58.7064 176.8061 -66.5634 -56.8023 61.2975 177.928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 306 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 13534 LenP2D= 42815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.89D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00195 0.00224 0.00232 0.00242 0.00261 0.00276 0.00306 0.00313 0.00371 0.00436 0.00456 0.00528 0.00575 0.00605 0.00992 0.01857 0.02707 0.02904 0.03074 0.03387 0.04098 0.04169 0.04227 0.04279 0.04446 0.04575 0.04747 0.04909 0.05180 0.05247 0.05305 0.05308 0.05412 0.05423 0.05437 0.05438 0.05445 0.05451 0.05482 0.05488 0.05522 0.05532 0.05539 0.05565 0.05588 0.05796 0.05928 0.06014 0.06766 0.07033 0.08457 0.08848 0.08968 0.10244 0.10491 0.12300 0.12412 0.12425 0.12679 0.13088 0.13723 0.14067 0.14677 0.15118 0.15699 0.15800 0.15862 0.15923 0.15928 0.15949 0.15973 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16020 0.16031 0.16039 0.16093 0.16145 0.16182 0.16208 0.16416 0.16628 0.18764 0.20870 0.21406 0.22028 0.23151 0.24995 0.25927 0.26608 0.27094 0.27463 0.27749 0.27953 0.28402 0.28697 0.28779 0.28798 0.28893 0.29574 0.30311 0.31962 0.32234 0.32282 0.32316 0.32367 0.32491 0.32675 0.32760 0.32795 0.32852 0.32969 0.33056 0.33334 0.33573 0.33803 0.33845 0.34131 0.34237 0.34310 0.34358 0.34372 0.34376 0.34389 0.34400 0.34417 0.34424 0.34447 0.34455 0.34466 0.34478 0.34498 0.34565 0.34945 0.36371 0.41549 0.44043 0.45079 0.45442 0.48436 RFO step: Lambda=-1.69293213D-08. 1 2 3 0.00137661 0.00000140 0.00000000 0.00000086 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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1.84682 1.95172 1.88027 1.90509 1.87260 1.96961 1.92093 1.93442 1.88339 1.88100 1.87097 1.93739 1.92887 1.95322 1.88084 1.88335 1.87741 1.93201 1.93311 1.93456 1.87482 1.90135 1.88626 1.93474 1.93788 1.93794 1.88557 1.88770 1.87784 1.94432 1.95470 1.91917 1.88785 1.88071 1.87418 1.93857 1.93521 1.93557 1.88502 1.88231 1.88504 1.96078 1.93310 1.92292 1.88481 1.87791 1.88160 1.93550 1.89558 1.97869 1.89877 1.89228 1.86023 1.98331 1.90516 1.91234 1.90834 1.89305 1.85744 1.92538 1.88251 1.99654 1.89623 1.89343 1.86677 3.00742 -1.10813 0.97548 0.73761 2.90524 -1.29433 3.03173 0.94613 -1.11801 -0.98309 -3.06870 1.15036 2.97252 0.90393 -1.17047 -1.06696 -3.13555 1.07324 -0.94842 -3.11197 1.21681 1.26425 -0.89930 -2.85371 -3.01748 1.10216 -0.85225 2.95013 0.76626 -1.17779 0.77296 -1.41091 2.92822 -1.33833 2.76098 0.81693 -1.26655 0.83845 2.90509 0.90017 3.00516 -1.21138 3.04769 -1.13050 0.93614 1.13092 -0.95498 -3.04693 -0.92272 -3.00861 1.18263 -3.10645 1.09084 -1.00111 1.28894 -0.82752 -2.89974 -2.83396 1.33276 -0.73947 -0.88571 -3.00218 1.20878 0.84532 2.91472 -1.33512 3.03482 -1.17896 0.85438 -1.30107 0.76833 2.80167 -2.96958 1.23595 -0.85768 -0.85941 -2.93706 1.25249 1.19193 -0.88573 -2.97936 1.10944 -3.07772 -0.98931 -0.94606 1.14997 -3.04481 -3.08191 -0.98588 1.10252 0.91403 -1.20299 2.99788 -1.13642 3.02974 0.94742 3.11879 1.00178 -1.08054 -1.12603 3.06104 0.96690 1.02182 -1.07429 3.11475 3.07096 0.97485 -1.11929 1.19239 -0.91701 -2.99727 -1.04027 3.13352 1.05325 -3.07313 1.10066 -0.97961 -1.17368 0.96130 2.98898 0.91001 3.04499 -1.21052 2.92650 -1.22171 0.80597 3.12578 -1.09724 0.92624 0.99256 3.05273 -1.20698 -1.02616 1.03402 3.05749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.007851 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.268600e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 6 15 28 17 50 51 4 5 8 9 6 18 19 7 20 21 10 11 12 13 14 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 44 45 17 46 47 48 49 1.4995 1.4811 1.0307 1.4813 1.0254 1.0264 1.5798 1.5699 1.5547 1.5622 1.5712 1.1099 1.114 1.572 1.1065 1.1131 1.5498 1.5661 1.5522 1.5592 1.5557 1.1006 1.1078 1.1052 1.1069 1.108 1.1019 1.1039 1.1056 1.103 1.107 1.1061 1.1052 1.1061 1.1048 1.1075 1.1068 1.1069 1.1073 1.1024 1.1071 1.1075 1.5446 1.1068 1.1175 1.542 1.1125 1.1066 1.1078 1.1145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 6 6 15 17 17 50 4 4 4 5 5 8 3 3 3 6 6 18 3 3 3 7 7 20 1 1 1 4 4 10 5 5 5 12 12 13 3 3 3 22 22 23 3 3 3 25 25 26 6 6 6 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 7 7 7 41 41 42 1 1 1 16 16 44 15 15 15 17 17 46 2 2 2 16 16 48 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 15 28 28 50 51 51 5 8 9 8 9 9 6 18 19 18 19 19 7 20 21 20 21 21 4 10 11 10 11 11 12 13 14 13 14 14 22 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 16 48 49 48 49 49 119.5133 110.4528 110.6385 114.0661 113.1938 111.2524 109.5379 110.6579 104.0961 114.2016 110.8173 107.0344 125.1497 105.9111 106.9429 106.3473 105.6796 105.3323 124.0884 107.4158 105.6471 106.6717 106.7908 104.7334 108.2906 108.9408 111.6795 113.7578 106.0598 108.1413 114.6382 105.8157 111.8304 107.7326 109.1525 107.2917 112.8493 110.0603 110.831 107.9139 107.7727 107.2008 111.0037 110.5172 111.9136 107.7632 107.906 107.5671 110.6983 110.7587 110.8434 107.4167 108.9408 108.0733 110.8545 111.0328 111.0352 108.0351 108.1548 107.5922 111.4014 111.992 109.9625 108.1667 107.757 107.3835 111.0734 110.8788 110.9005 108.0035 107.8476 108.0045 112.3493 110.7586 110.1733 107.99 107.5959 107.8069 110.897 108.6102 113.3658 108.7924 108.4221 106.5821 113.6289 109.1589 109.571 109.3412 108.4677 106.4216 110.3213 107.8575 114.3939 108.6482 108.479 106.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 28 28 28 6 6 6 28 28 28 50 50 50 51 51 51 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 10 10 10 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 1 1 1 44 44 44 45 45 45 15 15 15 46 46 46 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 6 6 6 15 15 15 15 15 15 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 10 11 4 10 11 16 44 45 16 44 45 16 48 49 16 48 49 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 46 47 17 46 47 17 46 47 2 48 49 2 48 49 2 48 172.2705 -63.5333 55.8511 42.2252 166.4214 -74.1942 173.6657 54.1663 -64.0965 -56.3719 -175.8713 65.8659 170.301 51.7756 -67.0788 -61.145 -179.6705 61.4752 -54.3427 -178.3059 69.715 72.4326 -51.5306 -163.5097 -172.8923 63.1444 -48.8347 169.0256 43.9021 -67.4845 44.2819 -80.8416 167.7719 -76.6816 158.195 46.8084 -72.5668 48.0442 166.4542 51.5794 172.1903 -69.3997 174.619 -64.77 53.6399 64.7802 -54.7322 -174.5936 -52.8892 -172.4016 67.737 -178.0025 62.4852 -57.3763 73.8259 -47.4399 -166.1724 -162.3988 76.3354 -42.3971 -50.7731 -172.0389 69.2286 48.4467 167.0136 -76.4818 173.8926 -67.5406 48.964 -74.5355 44.0313 160.5359 -170.1353 70.8261 -49.1286 -49.2328 -168.2714 71.7739 68.302 -50.7366 -170.6914 63.5673 -176.3375 -56.6803 -54.2 65.8952 -174.4475 -176.5767 -56.4815 63.1757 52.3677 -68.9268 171.7652 -65.1135 173.592 54.284 178.6928 57.3984 -61.9096 -64.48 175.4215 55.4364 58.5776 -61.5208 178.494 175.9841 55.8856 -64.0995 68.3219 -52.539 -171.7266 -59.5961 179.543 60.3553 -176.0709 63.0683 -56.1194 -67.2915 55.0317 171.2088 52.0985 174.4218 -69.4011 167.635 -70.0418 46.1353 179.0666 -62.8926 53.0428 56.8442 174.885 -69.1796 -58.8205 59.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:12,13,14,8,9,10,11,16,17,15,5,4,7,3,6,2,1/E:(1,2,3)(4,5)(6,7)/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s3;s6;s6;s7;s7;s7;s1;s15;s2s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4690024 0.3313085 0.2269790 -9.89915 -9.89725 -9.88504 -9.88149 -9.87281 -9.87231 -9.86609 -9.86602 -9.86508 -9.86443 -9.86413 -9.86386 -0.81819 -0.79185 -0.74840 -0.72046 -0.69777 -0.65986 -0.62339 -0.61417 -0.61340 -0.60232 -0.59666 -0.59594 -0.57449 -0.51980 -0.49755 -0.48323 -0.45670 -0.42958 -0.42381 -0.41179 -0.40558 -0.40006 -0.39681 -0.38669 -0.38296 -0.37589 -0.36846 -0.36566 -0.35822 -0.35284 -0.34284 -0.33669 -0.33034 -0.32671 -0.32493 -0.31727 -0.31350 -0.31156 -0.30241 -0.29650 -0.29255 -0.29056 -0.28874 -0.28368 -0.28123 -0.27012 -0.26445 -0.25721 -0.24806 -0.23777 -0.17283 -0.15402 0.05921 0.06285 0.07756 0.09320 0.09589 0.10236 0.10370 0.10467 0.10873 0.11065 0.12246 0.12720 0.13024 0.13459 0.14090 0.14327 0.14735 0.14850 0.15081 0.15626 0.15901 0.16231 0.16608 0.16915 0.17246 0.17269 0.17530 0.18087 0.18461 0.18826 0.19220 0.19782 0.20318 0.20999 0.21387 0.21735 0.22222 0.22431 0.23184 0.23375 0.23847 0.25090 0.25368 0.25589 0.25832 0.26835 0.27300 0.28402 0.28647 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0.12290 -0.01766 0.05493 -0.14389 -0.03453 -0.05214 0.00184 -0.00566 -0.01730 0.00220 0.00098 -0.00096 0.01133 -0.01797 -0.00200 -0.00535 0.00522 -0.00447 -0.00763 -0.08193 -0.00382 0.00003 0.00000 -0.00001 -0.00013 -0.00012 -0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.01404 0.12012 0.00853 -0.01720 0.02788 -0.04932 0.00979 0.00592 0.01029 -0.01483 -0.00460 0.00058 -0.07208 0.07605 -0.01053 -0.00751 0.01384 0.16386 0.02578 0.03578 0.07887 -0.03713 0.03417 -0.05819 0.08322 -0.01597 -0.02457 0.05305 -0.02377 -0.02783 -0.00924 0.06843 -0.07164 0.04339 -0.00514 -0.01183 0.04357 -0.03735 0.00070 0.00214 -0.00915 -0.02318 -0.03035 0.04416 -0.00968 -0.00393 -0.00056 -0.00197 0.00478 0.00110 0.05157 -0.02363 0.02120 -0.04499 0.03515 -0.01614 -0.01271 0.01800 -0.00016 0.02635 -0.02450 -0.01084 0.00828 -0.00484 -0.02836 0.02903 0.00485 -0.04122 0.02761 0.01483 -0.01730 0.00818 -0.05968 -0.02432 0.02276 -0.02298 0.01333 -0.00173 -0.01239 -0.02043 -0.02367 -0.00256 0.00681 0.02030 -0.02724 -0.04041 -0.02419 -0.02415 0.00493 0.02606 0.03281 -0.03056 -0.01167 -0.02795 -0.02864 -0.01627 -0.00444 0.01323 0.02229 -0.01344 -0.01953 0.00353 -0.00683 0.06672 -0.02809 -0.00219 -0.01628 -0.05057 -0.00695 0.01813 -0.05131 -0.01071 0.04708 0.00885 0.00478 0.00877 0.03951 0.05910 0.02517 0.00728 0.03755 0.02951 -0.02475 0.03502 -0.02891 -0.01893 0.05771 0.04691 0.05596 -0.00350 -0.04278 -0.03110 0.09126 -0.01596 0.04228 -0.09107 0.01058 -0.13231 -0.00781 -0.06367 0.07568 -0.10031 0.03749 -0.06009 0.04685 0.13497 0.03503 -0.06883 0.06437 0.09370 0.13873 0.05278 -0.08901 -0.13399 0.01892 -0.17550 0.10510 -0.15487 0.00944 0.18078 0.24357 -1.07553 -0.35459 -0.15540 -0.01771 0.03515 0.19970 0.00920 -0.07632 -0.11413 0.07923 0.00768 -0.10576 -0.05969 0.09398 -0.09723 -0.06533 -0.02359 -0.07335 -0.02761 0.10047 0.05964 -0.01840 0.09663 0.00196 0.06695 -0.05024 0.06749 -0.07685 -0.00722 0.06571 -0.04368 0.31032 -0.08368 0.17906 0.21151 -0.03687 0.04295 -0.00008 -0.08651 0.33499 -0.38469 -0.05657 0.05936 0.00429 0.00790 -0.00154 0.00189 0.00037 0.00050 0.00017 -0.00121 0.00100 -0.00379 0.00136 0.00017 -0.00001 -0.00061 0.00171 -0.00729 -0.00230 0.00005 0.00158 0.00000 0.00080 0.00099 0.00016 0.00007 -0.00062 0.00006 -0.00005 0.00009 -0.00002 0.00007 -0.00008 0.00009 0.00006 0.00006 -0.00073 0.01138 0.00092 -0.00333 0.00658 -0.01092 0.00208 0.00209 0.00372 -0.00659 -0.00229 0.00152 -0.02924 0.04632 -0.00779 -0.00634 0.00987 0.12318 0.01516 0.02673 0.05559 -0.02735 0.02615 -0.03976 0.06917 -0.01464 -0.01674 0.04494 -0.01980 -0.02781 -0.00572 0.06175 -0.07107 0.04511 -0.00755 -0.01242 0.03978 -0.04098 -0.00118 -0.01313 -0.00532 -0.03481 -0.04092 0.06889 -0.01228 -0.00988 0.00710 0.00008 0.00430 0.00060 0.04440 -0.02358 0.15925 -0.55022 0.45119 0.08362 -0.43067 0.34228 0.10436 0.37371 -0.28486 -0.32916 0.00297 -0.28027 -0.28292 0.25936 0.32696 -0.54169 0.17573 0.09613 -0.47550 0.13710 -0.79884 -0.48729 -0.05423 -0.53806 0.09459 -0.13641 -0.17957 -0.22429 -0.21755 -0.06175 0.18358 0.29980 0.04994 -0.52801 -0.42735 -0.46988 0.08097 -0.27939 0.35370 -0.00242 0.05396 -0.12140 -0.03854 0.01668 0.11476 0.09346 0.15310 -0.03400 0.01923 -0.05927 0.03782 0.29942 -0.14246 -0.06915 -0.21055 -0.12641 -0.09873 0.03956 -0.19020 -0.08120 -0.15648 -0.06392 -0.04865 0.01897 0.00289 -0.08390 -0.01480 -0.19029 0.16065 -0.02003 -0.03773 0.06969 0.00550 -0.01442 0.30596 0.14242 -0.06045 0.09083 -0.24672 0.05498 0.25913 -0.15412 0.04409 -0.14652 0.07578 -0.19802 -0.08729 -0.41418 0.36018 -0.48063 0.15377 -0.34822 0.30576 1.11012 0.02728 -0.85321 -0.62616 -0.07846 -0.49253 0.33985 -0.16549 0.28186 -0.06978 0.12724 0.05545 0.44910 0.13147 -0.18855 -0.52947 1.71543 0.52889 -0.00664 0.09325 0.10814 0.00271 -0.16813 0.01940 0.01643 0.01773 0.01657 0.26125 -0.03954 0.14750 -0.05131 0.24547 -0.07671 -0.01568 0.16984 -0.08934 -0.12056 -0.10318 -0.03267 0.00070 -0.00658 -0.01659 -0.08464 0.16595 -0.00940 -0.01464 -0.14153 -0.00740 0.05665 0.00770 0.10197 0.09918 -0.05888 0.00763 0.11894 -0.27474 0.41363 0.08680 -0.05527 -0.01555 -0.02229 0.00642 -0.00468 0.00034 -0.00326 -0.00532 0.01528 -0.01743 0.05157 0.00063 0.00102 0.00384 -0.00179 -0.00924 -0.06589 -0.00768 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.6811 1.0605 0.7109 1.4471 -122.4923 -112.2675 -108.0099 -7.3912 0.1396 -0.9160 -8.2358 1.9891 6.2467 -7.3912 0.1396 -0.9160 28.8545 -2.6356 15.2726 23.5997 43.6439 -11.4876 -18.3086 -8.0740 2.4285 -3.6053 -4041.7907 -2605.7679 -802.2953 -273.7442 309.9723 -116.5118 76.0083 240.4385 83.2262 -1249.1753 -777.8128 -558.4945 78.2510 96.6798 -1.3959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:12,13,14,8,9,10,11,16,17,15,5,4,7,3,6,2,1/E:(1,2,3)(4,5)(6,7)/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s3;s6;s6;s7;s7;s7;s1;s15;s2s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4511169 0.3283801 0.2207713 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= 234 234 234 234 235 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 13490 LenP2D= 42512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.24D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 236 236 236 236 236 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -699.901977332426 -700.062384913640 -0.160407581214 -700.453441150333 -0.391056236694 -700.456554022316 -0.003112871983 -700.461099678910 -0.004545656594 -700.461170470269 -0.000070791359 -700.461179692310 -0.000009222041 -700.461090357937 0.000089334372 -700.461092358736 -0.000002000798 -700.461092266035 0.000000092701 -700.461092450729 -0.000000184695 -700.461092451801 -0.000000001071 -700.461092451953 -0.000000000152 -700.461092451959 -0.000000000006 -700.461092452 14 6.971835954542e+02 -4.447640394265e+03 1.638904402151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191440 IEndB= 191440 NGot= 402653184 MDV= 402535267 LenX= 402535267 LenY= 402478182 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. 2.67979918e-01 4.17250020e-01 2.79699979e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7 7 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 1 1 1 1 1 1 -0.010858566 0.001083423 -0.011384073 0.001385745 0.006217729 -0.008888697 0.001835219 0.006171861 0.003736554 0.001184647 0.000533619 -0.000564522 -0.009311727 -0.004996088 -0.001416520 -0.001361258 0.001711663 0.008185618 0.000494153 -0.005508702 -0.000107605 0.004706912 -0.002236384 -0.004448106 0.004138925 -0.001898779 -0.003739950 0.002920023 -0.004976835 -0.003325784 0.000437831 0.000077626 -0.003800408 0.004472251 0.002299049 -0.001044357 0.002121419 0.003277640 -0.000456160 0.004021117 0.002102662 0.000148302 0.005116737 0.001219101 0.001167085 -0.003073440 -0.001526276 -0.008419680 -0.002616081 -0.005519614 0.001354458 0.000460327 0.000892165 -0.000691371 -0.002422077 -0.001333831 0.002308284 0.006580004 -0.003389397 0.006799161 0.000573683 -0.000460464 -0.001107354 -0.001820502 -0.001188877 -0.004765978 0.000317918 0.009055342 0.001928701 0.000656403 0.005093874 0.000472848 -0.002773075 -0.003012825 0.007396136 -0.000257636 0.009698298 0.000317510 0.000964832 0.005838954 -0.000022480 0.001149165 0.001347392 0.005880553 0.001631389 0.005153639 -0.001637423 -0.007233614 0.001096250 -0.001374004 -0.002542168 0.001654860 -0.002718981 0.001528304 0.000181424 0.009566323 0.003518620 0.006314827 -0.003951640 -0.006772156 -0.001393781 -0.002331508 -0.003783861 -0.000453209 0.007654553 0.003030697 -0.004421385 0.000089716 0.003493659 -0.007810611 -0.002647715 -0.003841012 -0.000747838 0.008188965 0.006272370 -0.005936181 -0.001828843 -0.006175576 0.001444087 -0.005789130 0.003285550 -0.003681118 -0.001369050 -0.005882989 0.001213907 -0.005914050 0.004186579 -0.007836095 -0.000660787 -0.000479724 -0.001011267 0.004652882 -0.002168971 0.001190202 0.000818053 0.002387537 0.001428607 0.003143034 0.001987083 -0.001405001 -0.001128875 -0.001390437 0.001538908 0.003215113 -0.001170095 0.001814812 0.000348042 0.003241396 -0.013156230 -0.006301038 -0.002165526 0.004248866 0.014464197 0.014464197 0.004377675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.477773149662 -700.477778391080 -0.000005241418 -700.477778381453 0.000000009627 -700.477778419069 -0.000000037617 -700.477778420026 -0.000000000957 -700.477778420235 -0.000000000209 -700.477778420249 -0.000000000014 -700.477778420 7 6.965065454053e+02 -4.411490811603e+03 1.621273575912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191440 IEndB= 191440 NGot= 402653184 MDV= 402535267 LenX= 402535267 LenY= 402478182 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.967826 -13.962066 -9.933415 -9.910666 -9.906013 -9.904522 -9.901826 -9.885354 -9.884593 -9.876017 -9.874496 -9.871115 -9.870691 -9.870526 -9.870227 -9.868509 -9.867177 -0.815660 -0.785661 -0.740640 -0.716716 -0.695239 -0.657084 -0.617736 -0.608885 -0.606107 -0.600038 -0.596220 -0.592375 -0.575078 -0.518564 -0.496076 -0.480418 -0.453556 -0.432999 -0.419751 -0.407364 -0.401973 -0.396723 -0.392834 -0.384662 -0.383299 -0.377058 -0.367584 -0.360736 -0.353410 -0.348139 -0.339793 -0.334746 -0.329275 -0.325024 -0.322867 -0.316377 -0.314898 -0.306334 -0.304138 -0.298800 -0.295939 -0.289684 -0.287007 -0.282958 -0.279988 -0.273755 -0.264565 -0.255673 -0.249524 -0.241051 -0.168699 -0.152118 0.054402 0.060761 0.076944 0.090458 0.097945 0.098339 0.103938 0.106755 0.111050 0.115679 0.119937 0.122663 0.127246 0.130213 0.133171 0.137077 0.141459 0.146605 0.150121 0.152843 0.154210 0.155435 0.161463 0.165321 0.170177 0.171876 0.175372 0.177801 0.182650 0.185741 0.189817 0.198437 0.199839 0.203471 0.209467 0.214302 0.217291 0.221202 0.222038 0.230125 0.232956 0.238124 0.240238 0.246496 0.253397 0.264146 0.270690 0.275087 0.276836 0.282957 0.288645 0.297318 0.301854 0.306520 0.312303 0.318416 0.320424 0.334292 0.337448 0.349954 0.354528 0.361936 0.367407 0.371099 0.376329 0.383951 0.395073 0.397862 0.399145 0.410132 0.416495 0.419729 0.423494 0.431365 0.441726 0.449867 0.455894 0.466167 0.477338 0.487999 0.497612 0.501917 0.511211 0.521836 0.525848 0.527538 0.538679 0.563565 0.575951 0.584043 0.593209 0.607135 0.634295 0.654955 0.698314 0.738181 0.763408 0.783186 0.795591 0.808446 0.835763 0.868896 0.885806 0.899454 0.919348 0.921073 0.950516 0.965757 0.970833 0.978151 0.984731 0.993330 0.996749 1.006246 1.018745 1.033164 1.042865 1.044063 1.054485 1.067904 1.077132 1.087950 1.100416 1.115311 1.116906 1.130516 1.140000 1.141528 1.164466 1.166240 1.184812 1.186538 1.200375 1.211168 1.220866 1.231713 1.249142 1.263770 1.279646 1.287051 1.299361 1.303253 1.318011 1.345121 1.350976 1.381823 1.447697 1.458734 1.468624 1.477955 1.547317 1.606447 22.491001 22.530120 22.555833 22.603569 22.627874 22.646550 22.651513 22.653554 22.659135 22.669060 22.680772 22.689475 22.715437 22.730964 22.750265 31.477737 31.550969 22.048299 22.050160 15.961960 15.958957 15.959979 15.961120 15.961554 15.956871 15.957379 15.955910 15.955767 15.956252 15.956495 15.955926 15.955955 15.956414 15.956761 1.666306 1.773220 1.308643 1.366957 1.408835 1.541706 1.286017 1.299598 1.316420 1.371573 1.374393 1.364471 1.523544 1.323151 1.398518 1.335868 1.260626 1.188728 1.051928 1.147670 1.070314 0.994152 0.957011 1.009352 1.128018 0.983202 1.046837 0.979735 1.075009 1.014527 1.083695 1.093659 1.077937 1.044939 1.217764 1.066407 1.133319 1.074262 1.092234 1.285861 1.131644 1.270422 1.242492 1.166722 1.266545 1.279831 1.304345 1.289267 1.358617 1.392855 1.610963 1.737404 1.068813 1.049400 1.121836 1.098076 1.173413 1.040012 1.142561 1.121751 1.065502 1.064474 1.020980 1.320195 1.210709 0.949882 1.050374 1.118859 1.209670 1.084423 1.401794 1.140020 1.259530 1.120822 1.041676 1.089497 1.168421 1.053672 1.001485 1.118060 1.077445 1.310723 1.186941 1.078684 1.143441 1.360350 1.305129 1.342714 1.359231 1.285958 1.243689 1.285944 1.408230 1.398304 1.342197 1.619878 1.610218 1.450131 1.489124 1.599854 1.335384 1.541524 1.254040 1.369328 1.401961 1.223078 1.522111 1.705431 1.610287 1.489078 1.304123 1.719920 1.400000 1.501505 1.447651 2.002935 1.967383 1.950702 1.772863 1.513013 1.695763 2.193763 2.248891 2.257813 2.107672 2.486358 2.437732 2.099922 1.988487 2.486627 1.799655 2.065259 1.797388 2.004084 1.952732 2.033445 2.244834 2.059044 1.921051 2.149707 2.082790 1.959211 1.925191 1.963136 1.968568 2.026362 1.945361 2.229695 2.248857 2.321582 2.250549 2.587654 2.649430 2.716319 2.805433 2.989378 2.967695 2.821508 3.200740 3.126764 3.043477 2.958362 2.922927 2.940589 2.909027 2.878203 2.927484 2.807464 2.971599 2.675941 2.746572 2.776947 2.666569 2.663443 2.705844 2.798870 2.732475 2.674294 2.664845 2.644601 2.862431 2.625332 2.743002 2.729033 2.678265 2.649184 2.753708 2.736739 2.752929 2.797448 2.748209 2.712223 2.725404 2.720070 2.809109 2.773744 2.887694 2.914845 3.058437 3.075785 3.075593 3.081027 3.226617 3.756754 57.414502 57.413021 57.409909 57.405199 57.397485 57.393754 57.395118 57.393374 57.393611 57.394454 57.381710 57.399624 57.389902 57.387234 57.387372 80.073395 80.072206 6.965065454053D+02 PT11256.300S 2018-04-17T04:07:31.000+02:00 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15942 0.83086 0.83159 0.83044 0.99990 1.08291 0.94450 0.21257 0.31247 0.13335 1.15943 0.83098 0.84651 0.79298 1.18360 0.92258 0.94327 0.53003 0.17265 0.15918 1.17437 0.81391 0.72461 0.49489 0.85067 0.86389 0.85300 -0.02422 -0.02665 -0.10302 1.17434 0.81399 0.72126 0.68063 0.86093 0.89184 0.89220 0.06910 0.22391 0.21878 1.17431 0.81402 0.72120 0.65981 0.88772 0.85545 0.91308 0.04667 0.02615 0.29109 1.17444 0.81395 0.73390 0.47021 0.86539 0.80638 0.85897 -0.02307 -0.07596 -0.00172 1.17438 0.81398 0.72474 0.48444 0.85569 0.85664 0.85315 -0.02850 0.03101 -0.04623 1.17422 0.81416 0.72432 0.71456 0.91994 0.91349 0.88960 0.22412 0.22433 0.16989 1.17424 0.81416 0.72523 0.71693 0.89867 0.92324 0.89517 0.19813 0.21534 0.19999 1.17420 0.81421 0.72395 0.71355 0.92980 0.92667 0.87243 0.23884 0.25121 0.14318 1.17424 0.81419 0.72513 0.70229 0.91366 0.88897 0.91734 0.21517 0.18079 0.23669 1.17424 0.81419 0.72604 0.69665 0.89679 0.92405 0.89667 0.19643 0.20880 0.18591 1.17426 0.81418 0.72719 0.69673 0.90841 0.88177 0.92065 0.20398 0.17537 0.23992 1.17424 0.81419 0.72596 0.69682 0.91047 0.92507 0.88257 0.22239 0.20204 0.16282 1.17433 0.81423 0.72815 0.64457 0.81030 0.89882 0.91840 0.05934 0.13929 0.17693 1.17429 0.81417 0.72505 0.61805 0.90767 0.86262 0.89151 0.19371 0.06150 0.16739 1.17436 0.81429 0.73131 0.62593 0.91584 0.80910 0.88946 0.18694 0.06192 0.18277 0.51508 0.28937 0.51616 0.28701 0.51421 0.29241 0.51332 0.29545 0.52017 0.23968 0.51796 0.27205 0.51882 0.27708 0.51743 0.27226 0.51748 0.26910 0.51858 0.27707 0.51175 0.26336 0.51587 0.25605 0.51758 0.26144 0.51389 0.26349 0.51667 0.26952 0.51559 0.26394 0.51671 0.26301 0.51678 0.27509 0.51925 0.27513 0.51684 0.27368 0.51711 0.27528 0.51673 0.27067 0.51662 0.26995 0.51902 0.27708 0.51668 0.27567 0.51679 0.27415 0.51524 0.27977 0.51799 0.29336 0.51516 0.30535 0.50999 0.26701 0.51490 0.28536 0.51437 0.26224 0.51296 0.22569 0.51251 0.23977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N 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 H H H H H H -0.338018 -0.541223 0.378560 -0.546971 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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 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15936 0.83097 0.82559 0.81432 0.98421 1.07870 0.98001 0.18054 0.31459 0.17894 1.15933 0.83118 0.83369 0.77171 1.22416 0.91088 0.93429 0.57980 0.17051 0.15574 1.17443 0.81393 0.72178 0.52954 0.83984 0.85400 0.84640 -0.04125 -0.01163 -0.06773 1.17437 0.81400 0.72133 0.68649 0.85582 0.88967 0.88508 0.05783 0.20749 0.20163 1.17433 0.81405 0.71876 0.68950 0.90576 0.84336 0.89785 0.17109 0.02661 0.19506 1.17448 0.81396 0.73304 0.48652 0.85443 0.79854 0.86029 -0.00199 -0.06510 0.00907 1.17443 0.81402 0.72534 0.49068 0.84781 0.84929 0.84585 -0.02806 0.01262 -0.02615 1.17426 0.81422 0.72293 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0.189581 0.174680 0.219426 0.198216 0.210175 0.269660 0.255600 0.00000 2.08362597e-01 2.63859035e-01 2.15507796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5296 0.6707 0.5478 1.0150 -121.3263 -110.0898 -109.3225 -5.3480 0.1174 -0.3579 -7.7467 3.4897 4.2570 -5.3480 0.1174 -0.3579 22.8059 -15.7115 13.4600 12.8324 34.9072 -9.2028 -14.4554 -6.2695 -3.2752 -2.9283 -4192.7799 -2681.3985 -724.1367 -246.0277 132.4478 -48.1939 29.6843 101.3727 24.1894 -1258.5354 -771.3782 -575.8086 32.5222 39.1305 0.3995 0 -700.4777784 5.636E-9 7.639E-6 -5.7595076,2.5945381,3.1649695,-3.976103,0.0873121,-0.2660674 C01 [X(C15H34N2)] 0.2083626 0.263859 0.2155078 @ 0.000008329 -0.000002765 -0.000026792 -0.000003751 0.000002597 0.000001129 0.000005938 0.000004627 -0.000004021 0.000010446 -0.000007949 -0.000004276 -0.000025420 -0.000012996 -0.000005949 0.000013211 -0.000022138 0.000009115 0.000014363 0.000007325 0.000019640 0.000006021 -0.000012723 0.000016718 0.000002130 0.000001912 0.000003366 -0.000010617 0.000005837 -0.000000787 -0.000012385 0.000022323 0.000003390 -0.000009651 0.000001273 -0.000011639 -0.000000499 0.000006736 -0.000003859 -0.000013375 -0.000004324 -0.000018899 -0.000023953 -0.000000254 0.000002998 0.000003116 0.000000029 -0.000008101 0.000002640 0.000004858 0.000002184 -0.000003372 0.000005205 0.000000392 0.000004159 -0.000002649 0.000005411 0.000003802 0.000000615 0.000002949 0.000001152 -0.000000870 0.000001706 -0.000007514 0.000002028 -0.000012534 -0.000001046 0.000011254 -0.000007457 0.000001817 0.000006620 -0.000006482 -0.000000815 -0.000001337 0.000003946 -0.000001003 0.000004192 -0.000002093 -0.000001754 -0.000004184 -0.000009157 0.000003983 -0.000003705 0.000025176 0.000001586 -0.000001586 0.000005539 -0.000009244 -0.000002184 0.000000820 0.000006402 -0.000004152 0.000001369 0.000005942 -0.000001958 0.000010052 0.000002236 0.000003390 0.000000048 -0.000002158 -0.000000503 -0.000002494 0.000001703 0.000001804 0.000002906 0.000008605 0.000001469 -0.000001030 0.000000842 -0.000005162 -0.000006705 0.000006083 0.000000814 0.000005880 0.000003096 -0.000004547 -0.000006340 -0.000007046 0.000001755 -0.000002909 0.000003771 0.000006308 0.000005156 -0.000005170 0.000000719 -0.000000448 0.000002728 -0.000003516 -0.000005816 0.000006488 0.000000761 0.000002897 -0.000004434 -0.000001662 0.000004493 0.000004745 0.000002005 0.000003430 -0.000000353 -0.000002638 -0.000001482 -0.000002685 0.000004478 0.000004523 0.000007829 -0.000003191 -0.000001369 0.000002229 -0.000006588 -0.000005045 0.000000852 0.000002647 0.000010448 208.17389999999995 AuxInfo=1/0/N:12,13,14,8,9,10,11,16,17,15,5,4,7,3,6,2,1/E:(1,2,3)(4,5)(6,7)/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s3;s6;s6;s7;s7;s7;s1;s15;s2s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000294859 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:12,13,14,8,9,10,11,16,17,15,5,4,7,3,6,2,1/E:(1,2,3)(4,5)(6,7)/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s3;s6;s6;s7;s7;s7;s1;s15;s2s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3502.inp" -scrdir="/scratch/" chk=000294859-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 000294859 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000084 0.078295 0.024286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.875630e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.2328828686 238 544 238 69 69 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 51 51 51 1.00e+00 60 F C15H34N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:12,13,14,8,9,10,11,16,17,15,5,4,7,3,6,2,1/E:(1,2,3)(4,5)(6,7)/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s3;s6;s6;s7;s7;s7;s1;s15;s2s16;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4511169 0.3283801 0.2207713 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= 14535 NPrTT= 70584 LenC2= 13490 LenP2D= 42512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.24D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 236 236 236 236 236 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -699.934268362210 -700.088052555014 -0.153784192804 -700.471243937922 -0.383191382908 -700.473229752243 -0.001985814321 -700.477672282821 -0.004442530577 -700.477725786437 -0.000053503616 -700.477734509722 -0.000008723286 -700.477682181517 0.000052328205 -700.477682740342 -0.000000558825 -700.477682761895 -0.000000021553 -700.477682857181 -0.000000095286 -700.477682858464 -0.000000001283 -700.477682858611 -0.000000000146 -700.477682858625 -0.000000000014 -700.477682859 14 6.965069054855e+02 -4.411491051894e+03 1.621273580681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477149. IVT= 191848 IEndB= 191848 NGot= 939524096 MDV= 534872788 LenX= 534872788 LenY= 534815703 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= 28441 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411299822. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.56D+02 1.87D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 7.40D+00 2.65D-01. 153 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.40D-02 8.43D-03. 153 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.42D-06 1.01D-04. 53 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 9.03D-11 7.64D-07. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.49D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 668 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.702 0.230 191.437 -0.590 -0.205 155.661 278.344 -3.172 282.409 -0.153 -2.427 270.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5171.100S 2018-04-17T04:29:12.000+02:00 -13.96781 -13.96206 -9.93340 -9.91065 -9.90601 -9.90453 -9.90183 -9.88536 -9.88457 -9.87601 -9.87448 -9.87111 -9.87070 -9.87054 -9.87025 -9.86851 -9.86719 -0.81565 -0.78566 -0.74065 -0.71672 -0.69524 -0.65708 -0.61774 -0.60889 -0.60611 -0.60004 -0.59623 -0.59238 -0.57507 -0.51856 -0.49608 -0.48042 -0.45356 -0.43299 -0.41974 -0.40737 -0.40197 -0.39672 -0.39284 -0.38466 -0.38330 -0.37706 -0.36758 -0.36074 -0.35341 -0.34814 -0.33979 -0.33475 -0.32927 -0.32503 -0.32286 -0.31638 -0.31490 -0.30634 -0.30414 -0.29879 -0.29594 -0.28968 -0.28701 -0.28295 -0.27999 -0.27376 -0.26457 -0.25568 -0.24953 -0.24106 -0.16869 -0.15211 0.05439 0.06076 0.07694 0.09046 0.09794 0.09834 0.10394 0.10676 0.11106 0.11568 0.11994 0.12267 0.12725 0.13021 0.13317 0.13708 0.14146 0.14659 0.15012 0.15285 0.15421 0.15543 0.16146 0.16531 0.17018 0.17188 0.17538 0.17781 0.18266 0.18574 0.18984 0.19844 0.19984 0.20348 0.20947 0.21430 0.21730 0.22119 0.22204 0.23012 0.23296 0.23812 0.24023 0.24650 0.25339 0.26414 0.27069 0.27509 0.27682 0.28295 0.28865 0.29732 0.30186 0.30652 0.31231 0.31841 0.32043 0.33430 0.33746 0.34995 0.35455 0.36194 0.36740 0.37109 0.37634 0.38394 0.39507 0.39787 0.39915 0.41013 0.41650 0.41973 0.42349 0.43136 0.44172 0.44986 0.45589 0.46617 0.47733 0.48800 0.49752 0.50192 0.51121 0.52185 0.52586 0.52752 0.53867 0.56356 0.57593 0.58401 0.59321 0.60712 0.63430 0.65497 0.69838 0.73819 0.76342 0.78320 0.79561 0.80844 0.83577 0.86893 0.88579 0.89946 0.91934 0.92109 0.95052 0.96576 0.97083 0.97815 0.98472 0.99333 0.99676 1.00625 1.01874 1.03317 1.04287 1.04406 1.05448 1.06791 1.07713 1.08796 1.10042 1.11532 1.11692 1.13051 1.14000 1.14152 1.16447 1.16623 1.18481 1.18652 1.20037 1.21117 1.22087 1.23170 1.24914 1.26377 1.27965 1.28706 1.29936 1.30325 1.31800 1.34513 1.35097 1.38181 1.44770 1.45875 1.46863 1.47797 1.54732 1.60647 22.49100 22.53013 22.55584 22.60356 22.62789 22.64654 22.65152 22.65355 22.65914 22.66906 22.68078 22.68947 22.71544 22.73096 22.75026 31.47774 31.55098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 N N 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 H H H H H H -0.347181 -0.571332 0.340661 -0.494382 -0.435999 0.336915 0.294017 -0.770568 -0.758691 -0.751861 -0.742380 -0.728514 -0.737887 -0.735822 -0.365892 -0.395558 -0.369610 0.194383 0.184077 0.257846 0.162330 0.238716 0.198814 0.202698 0.204818 0.204565 0.237732 0.231088 0.218267 0.207965 0.227343 0.208730 0.215562 0.221390 0.211800 0.204311 0.202655 0.208562 0.207907 0.216960 0.236924 0.206966 0.201572 0.202903 0.189558 0.174621 0.219385 0.198210 0.210181 0.269654 0.255593 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 N N C C C C C C C C C C C C C C C -0.116092 -0.046085 0.340661 -0.115923 -0.015823 0.336915 0.294017 -0.130341 -0.111575 -0.098286 -0.096698 -0.109748 -0.104458 -0.090361 0.026568 -0.001553 0.038782 0.00000 2.20434524e-01 -2.33159611e-01 -2.38387814e-01 1.89701679e+02 2.30204607e-01 1.91437426e+02 -5.90472086e-01 -2.05129076e-01 1.55660825e+02 -14.6375 -10.9812 -8.3204 -0.0005 -0.0004 0.0002 13.5103 28.6893 37.2079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0177 27.4317 37.1228 56.8498 71.8824 85.3962 106.7012 138.5938 154.5710 191.5476 203.1603 206.7472 218.9136 221.7179 238.3204 243.0539 251.1698 258.1641 260.6187 273.8275 286.3109 296.5801 307.7227 312.0024 316.1449 333.6484 362.9520 369.0998 377.7516 403.9758 415.7505 424.9684 439.5493 449.3789 502.9780 566.1701 588.3995 615.9620 630.7194 715.7172 747.9633 766.6170 793.8268 844.1610 851.0176 857.2335 861.2305 899.8103 907.4501 919.8652 923.2051 923.7925 936.5217 957.3595 968.6277 980.2581 980.9146 987.1603 998.0759 1012.7882 1023.1725 1031.3406 1066.9983 1093.3058 1100.4651 1112.3046 1127.7874 1144.5101 1160.6556 1170.6246 1214.5447 1220.8431 1223.9257 1232.0131 1240.2653 1250.2502 1258.3362 1287.9413 1309.7863 1333.7267 1337.7414 1343.8380 1347.1560 1354.8650 1365.9425 1368.0123 1370.8662 1373.2005 1384.6712 1388.3387 1393.5152 1398.6874 1430.5457 1449.8390 1454.8680 1456.0962 1459.8509 1463.3053 1466.9949 1467.3680 1468.9519 1471.6337 1475.0858 1480.3498 1482.3761 1484.5372 1487.9055 1491.8353 1495.0514 1499.1034 1500.2163 1507.0772 1638.7365 2873.7713 2913.3995 2928.6302 2936.3451 2953.1789 2957.6776 2964.4735 2966.0638 2966.9863 2970.9964 2976.7258 2984.3958 2998.2975 3006.8732 3016.4673 3019.0000 3045.7788 3049.3705 3050.8708 3052.2138 3056.7228 3057.4311 3061.4967 3062.5686 3067.4196 3073.6957 3074.0967 3091.5144 3097.0069 3097.9399 3108.6579 3414.2952 3441.0937 3567.3909 3.1485 2.6861 3.8731 2.6615 2.1811 3.1584 2.3314 2.2791 2.4509 2.0727 1.2007 2.1754 1.4900 1.2722 1.3220 1.1595 1.8812 2.1026 1.9490 2.0161 1.8530 1.1488 1.1395 1.5619 1.9418 2.0553 2.0662 2.3258 2.1524 1.8992 2.1648 2.0845 2.2874 1.9801 2.7605 2.3472 2.8580 1.5185 1.2981 3.5527 2.7767 2.7139 1.3840 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