Gaussian 09 GINC-KIMIK2025 CBGUSER 000183203 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2561999999998 0 1 AuxInfo=1/0/N:25,24,4,5,16,23,22,3,11,15,7,17,13,19,18,21,20,14,6,10,9,2,12,8,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.1/rA:45O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2s7;s6;s9;s6;s10;s9;s12;s10;s11s15;s13s14;s12;s14;s18;s19s20;s20;s21;s22;s23s24;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s13;s15;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3668.inp" -scrdir="/scratch/" chk=000183203.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 000183203 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 8 3 6 8 26 4 27 28 5 29 30 7 31 32 9 11 8 33 34 10 13 12 15 16 35 14 18 17 36 17 19 16 37 38 39 20 40 21 41 21 22 23 24 42 25 43 25 44 45 1.2078 1.5441 1.5112 1.5305 1.1272 1.5324 1.108 1.1078 1.5339 1.1073 1.107 1.5318 1.1087 1.107 1.4248 1.391 1.5185 1.1097 1.1074 1.4157 1.4551 1.4678 1.4148 1.4059 1.0923 1.4367 1.3916 1.3507 1.0934 1.4543 1.3909 1.3845 1.0908 1.0895 1.0898 1.4142 1.0922 1.4137 1.0895 1.4249 1.4394 1.4393 1.3667 1.0889 1.3667 1.0888 1.4332 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 8 2 2 2 4 4 27 3 3 3 5 5 29 4 4 4 7 7 31 2 2 9 5 5 5 8 8 33 1 1 2 6 6 10 9 9 12 6 6 16 10 10 14 9 9 17 12 12 17 10 10 16 11 11 15 13 13 14 12 12 20 14 14 21 18 18 21 19 19 20 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 26 8 26 26 4 27 28 27 28 28 5 29 30 29 30 30 7 31 32 31 32 32 9 11 11 8 33 34 33 34 34 2 7 7 10 13 13 12 15 15 16 35 35 14 18 18 17 36 36 17 19 19 16 37 37 15 38 38 14 39 39 20 40 40 21 41 41 21 22 22 20 23 23 24 42 42 25 43 43 25 44 44 24 45 45 109.648 109.0539 108.2689 115.0326 108.8966 105.6925 111.3461 109.6455 109.3189 110.3592 110.3245 105.6866 111.2832 109.7061 110.1173 109.8162 110.0164 105.7537 111.6424 109.8727 110.1191 109.5443 109.6352 105.8617 120.2174 120.1132 119.6382 111.0255 110.354 110.7437 109.499 109.5218 105.5478 124.4546 121.2687 114.2702 119.6602 121.5342 118.8056 120.002 119.2307 120.7672 120.601 120.2379 119.1395 119.1009 122.0891 118.81 121.955 117.2547 120.7893 118.9142 120.2399 120.8458 120.6084 119.4891 119.9023 120.2594 119.3417 120.3987 121.2195 121.3887 117.3916 121.4717 119.97 118.5583 120.9265 120.0594 119.0141 119.4176 121.6396 118.9428 119.1342 121.8399 119.0259 120.5479 118.3171 121.135 120.5138 118.3069 121.1793 120.4859 121.1388 118.3753 120.4839 121.1456 118.3706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 26 26 26 3 3 8 8 26 26 3 3 6 6 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 11 11 2 2 9 9 5 5 33 33 34 34 6 6 13 13 6 6 10 10 9 9 15 15 9 9 12 12 6 6 35 35 10 10 18 18 10 10 14 14 9 9 36 36 12 12 19 19 12 12 17 17 10 10 37 37 12 12 40 40 14 14 41 41 18 18 22 22 18 18 21 21 19 19 20 20 20 20 42 42 21 21 43 43 22 22 44 44 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 27 28 4 27 28 4 27 28 9 11 9 11 9 11 1 7 1 7 1 7 5 29 30 5 29 30 5 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 10 13 10 13 16 35 16 35 1 2 1 2 1 2 12 15 12 15 17 36 17 36 14 18 14 18 16 37 16 37 15 38 15 38 17 19 17 19 20 40 20 40 14 39 14 39 13 39 13 39 21 41 21 41 11 38 11 38 21 22 21 22 20 23 20 23 19 23 19 23 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 45 -177.6274 59.9522 -55.4748 55.5996 -66.8208 177.7522 -58.9422 178.6374 63.2105 94.9664 -82.9949 -141.714 40.3247 -23.33 158.7087 126.0956 -54.824 2.4605 -178.4591 -117.7035 61.3769 -57.0862 -178.82 65.1829 64.9218 -56.812 -172.809 -178.6556 59.6106 -56.3865 55.0675 -66.6761 177.0974 176.7372 54.9937 -61.2328 -67.26 170.9965 54.77 -52.5219 -174.1235 69.3752 69.4111 -52.1906 -168.6918 -174.83 63.5683 -52.9329 -177.7276 2.3075 0.2433 -179.7215 178.1434 -3.5624 0.1702 178.4644 -127.1432 53.7439 -5.0426 175.8446 110.2497 -68.8631 179.5126 -0.3653 -0.5216 179.6005 -179.5151 0.8395 0.5198 -179.1256 0.1142 -179.8162 179.9902 0.0598 0.0765 -179.7424 -179.8005 0.3806 -0.4641 179.3671 -178.7768 1.0543 0.3141 -179.8311 -179.7532 0.1016 179.8472 -0.1905 -0.0834 179.8789 -0.0866 -179.9314 179.5465 -0.2983 -0.3332 179.5176 179.8129 -0.3363 -0.0436 -179.9935 179.8084 -0.1415 0.3376 -179.4918 -179.8443 0.3264 0.0074 -179.9928 -179.9554 0.0444 -0.0334 179.9974 179.917 -0.0522 0.052 -179.978 -179.9478 0.0222 179.9822 -0.0444 -0.018 179.9554 179.9577 -0.0206 -0.0115 -179.9899 0.0025 179.9838 -179.9702 0.0112 -0.0042 -179.9852 179.9736 -0.0075 0.0088 179.9904 -179.973 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14917 LenP2D= 47055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.67D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00498 0.00564 0.00754 0.01390 0.01517 0.01542 0.01658 0.01688 0.01696 0.01701 0.01729 0.01738 0.01764 0.01832 0.01909 0.01927 0.01977 0.01990 0.02004 0.02054 0.02056 0.02058 0.02063 0.02077 0.02086 0.02126 0.02139 0.02175 0.02187 0.02256 0.02266 0.02302 0.03525 0.04032 0.04138 0.04316 0.04793 0.04991 0.05355 0.05580 0.05925 0.06602 0.07127 0.08046 0.08093 0.08245 0.08572 0.08968 0.10557 0.12105 0.14116 0.14756 0.15991 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16034 0.16082 0.16117 0.16686 0.19129 0.21404 0.22000 0.22105 0.22456 0.22508 0.23056 0.23525 0.23956 0.24544 0.24658 0.24949 0.24967 0.25482 0.25716 0.27078 0.27515 0.28118 0.28247 0.29117 0.29955 0.30711 0.32022 0.32647 0.32757 0.32814 0.32836 0.32846 0.32894 0.32916 0.33116 0.34107 0.34510 0.34610 0.34751 0.34850 0.34869 0.34885 0.34942 0.34953 0.34955 0.35043 0.35459 0.36063 0.36745 0.37113 0.37843 0.38506 0.39011 0.39034 0.40333 0.40879 0.41582 0.42260 0.43108 0.44802 0.45877 0.45992 0.47137 0.48289 0.49476 0.50906 0.51707 0.52989 0.90703 RFO step: Lambda=-5.03387260D-08. 1 2 0.00051367 0.00000029 0.00000035 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.37729 2.97274 2.88163 2.92218 2.09643 2.91734 2.09384 2.09017 2.91831 2.09152 2.09735 2.93817 2.09419 2.09040 2.72674 2.66075 2.89333 2.08517 2.09750 2.73265 2.74968 2.78808 2.69132 2.67689 2.06423 2.75077 2.66718 2.60392 2.06756 2.73394 2.66751 2.64746 2.06671 2.06987 2.07227 2.68836 2.06914 2.68142 2.07396 2.74837 2.71902 2.71874 2.63366 2.07250 2.63314 2.07244 2.71529 2.07028 2.07032 1.93791 1.90201 1.84827 2.03602 1.92020 1.80642 1.96002 1.89509 1.88946 1.92096 1.93335 1.86181 1.94117 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2.97286 2.88151 2.92235 2.09641 2.91739 2.09382 2.09016 2.91832 2.09150 2.09733 2.93826 2.09415 2.09038 2.72681 2.66075 2.89340 2.08511 2.09747 2.73263 2.74964 2.78794 2.69129 2.67692 2.06420 2.75076 2.66715 2.60399 2.06753 2.73387 2.66755 2.64742 2.06672 2.06987 2.07227 2.68835 2.06915 2.68140 2.07396 2.74841 2.71900 2.71871 2.63365 2.07249 2.63313 2.07244 2.71528 2.07028 2.07032 1.93806 1.90158 1.84826 2.03615 1.92034 1.80641 1.95996 1.89509 1.88940 1.92101 1.93334 1.86190 1.94125 1.91541 1.90991 1.92325 1.90861 1.86373 1.93580 1.91220 1.93314 1.90558 1.90974 1.86590 2.11514 2.08704 2.07922 1.94565 1.94890 1.89680 1.89215 1.89439 1.88427 2.17389 2.11612 1.99317 2.09370 2.12613 2.06323 2.09469 2.06991 2.11858 2.11033 2.08890 2.08359 2.07987 2.14739 2.05592 2.13217 2.08402 2.06697 2.07553 2.09930 2.10835 2.11182 2.09917 2.07217 2.10103 2.08866 2.09346 2.12049 2.09938 2.06332 2.13676 2.09991 2.04651 2.12551 2.07690 2.08077 2.08313 2.12789 2.07217 2.06574 2.14006 2.07738 2.10937 2.07350 2.10031 2.10737 2.07388 2.10194 2.10043 2.09823 2.08452 2.09964 2.09903 2.08452 -3.07537 1.07952 -0.93546 0.94190 -1.18639 3.08181 -0.99121 -3.11951 1.14870 1.63461 -1.44222 -2.45588 0.75047 -0.40588 2.80047 2.21784 -0.92898 0.00697 -3.13985 -2.10444 1.03193 -0.98896 -3.12175 1.12170 1.12451 -1.00827 -3.04801 -3.10385 1.04655 -0.99319 0.97059 -1.13429 3.09470 3.09883 0.99394 -1.06024 -1.14083 3.03747 0.98328 -0.94167 -3.06107 1.14548 1.16713 -0.95228 -3.02891 -3.07943 1.08435 -0.99228 -3.10712 0.01676 -0.03000 3.09388 3.09870 -0.07209 0.02052 3.13292 -2.19921 0.94741 -0.04714 3.09948 1.99540 -1.14116 -3.12774 0.01859 0.03093 -3.10593 -3.14033 -0.00682 -0.01615 3.11736 -0.02509 3.11481 3.11163 -0.03165 0.00257 3.13683 -3.13422 0.00005 0.00054 3.13349 -3.11195 0.02100 0.00382 -3.13878 -3.13617 0.00442 3.14106 -0.00494 -0.00221 3.13498 -0.00527 3.13875 -3.13886 0.00517 0.01139 -3.13259 -3.12919 0.01002 -0.00290 3.14151 3.13767 -0.00111 -0.01233 3.13792 3.13647 0.00354 -0.00154 3.13943 -3.13885 0.00212 -0.00091 -3.14005 3.13786 -0.00127 0.00312 -3.14084 -3.13787 0.00135 3.14118 -0.00056 -0.00104 3.14042 3.13849 -0.00215 -0.00063 -3.14127 -0.00003 3.14130 -3.14148 -0.00015 -0.00044 -3.14126 3.14018 -0.00064 0.00079 -3.14157 -3.14054 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000010 0.003079 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.184470e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 8 3 6 8 26 4 27 28 5 29 30 7 31 32 9 11 8 33 34 10 13 12 15 16 35 14 18 17 36 17 19 16 37 38 39 20 40 21 41 21 22 23 24 42 25 43 25 44 45 1.258 1.5731 1.5249 1.5463 1.1094 1.5438 1.108 1.1061 1.5443 1.1068 1.1099 1.5548 1.1082 1.1062 1.4429 1.408 1.5311 1.1034 1.1099 1.4461 1.4551 1.4754 1.4242 1.4165 1.0923 1.4556 1.4114 1.3779 1.0941 1.4467 1.4116 1.401 1.0937 1.0953 1.0966 1.4226 1.0949 1.4189 1.0975 1.4544 1.4388 1.4387 1.3937 1.0967 1.3934 1.0967 1.4369 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 6 6 8 2 2 2 4 4 27 3 3 3 5 5 29 4 4 4 7 7 31 2 2 9 5 5 5 8 8 33 1 1 2 6 6 10 9 9 12 6 6 16 10 10 14 9 9 17 12 12 17 10 10 16 11 11 15 13 13 14 12 12 20 14 14 21 18 18 21 19 19 20 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 8 26 8 26 26 4 27 28 27 28 28 5 29 30 29 30 30 7 31 32 31 32 32 9 11 11 8 33 34 33 34 34 2 7 7 10 13 13 12 15 15 16 35 35 14 18 18 17 36 36 17 19 19 16 37 37 15 38 38 14 39 39 20 40 40 21 41 41 21 22 22 20 23 23 24 42 42 25 43 43 25 44 44 24 45 45 111.034 108.9774 105.8978 116.6554 110.0195 103.5001 112.3009 108.5804 108.2582 110.0631 110.7727 106.6737 111.2206 109.745 109.4356 110.1988 109.3567 106.7778 110.9131 109.5599 110.7617 109.186 109.4234 106.9008 121.1894 119.578 119.1303 111.4972 111.6673 108.6792 108.4057 108.5423 107.9403 124.5449 121.2418 114.2125 119.9626 121.8164 118.2136 120.015 118.5939 121.3905 120.914 119.6857 119.3795 119.1679 123.038 117.7941 122.1668 119.3987 118.4329 118.9185 120.2825 120.7989 120.9996 120.2734 118.7257 120.379 119.6742 119.945 121.4953 120.2869 118.2177 122.4281 120.3147 117.2567 121.782 119.0006 119.2173 119.3533 121.9201 118.7266 118.3594 122.6154 119.025 120.859 118.8025 120.3385 120.7442 118.8243 120.4315 120.3453 120.2182 119.4365 120.2999 120.2634 119.4367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 26 26 26 3 3 8 8 26 26 3 3 6 6 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 11 11 2 2 9 9 5 5 33 33 34 34 6 6 13 13 6 6 10 10 9 9 15 15 9 9 12 12 6 6 35 35 10 10 18 18 10 10 14 14 9 9 36 36 12 12 19 19 12 12 17 17 10 10 37 37 12 12 40 40 14 14 41 41 18 18 22 22 18 18 21 21 19 19 20 20 20 20 42 42 21 21 43 43 22 22 44 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 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 27 28 4 27 28 4 27 28 9 11 9 11 9 11 1 7 1 7 1 7 5 29 30 5 29 30 5 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 10 13 10 13 16 35 16 35 1 2 1 2 1 2 12 15 12 15 17 36 17 36 14 18 14 18 16 37 16 37 15 38 15 38 17 19 17 19 20 40 20 40 14 39 14 39 13 39 13 39 21 41 21 41 11 38 11 38 21 22 21 22 20 23 20 23 19 23 19 23 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 -176.2337 61.8249 -53.6203 53.936 -68.0054 176.5493 -56.8346 -178.776 65.7788 93.6487 -82.6418 -140.6984 43.0111 -23.253 160.4564 127.1534 -53.157 0.476 -179.8344 -120.4846 59.205 -56.6664 -178.8681 64.2677 64.4273 -57.7744 -174.6387 -177.8477 59.9506 -56.9136 55.6218 -64.9838 177.3294 177.5603 56.9547 -60.7321 -65.3586 174.0358 56.349 -53.9366 -175.3778 65.663 66.8902 -54.5509 -173.5102 -176.4248 62.1341 -56.8252 -178.0224 0.9662 -1.7155 177.273 177.5358 -4.1351 1.1685 179.4976 -126.0799 54.2192 -2.7626 177.5365 114.2395 -65.4615 -179.2022 1.0678 1.7731 -177.9569 -179.927 -0.3889 -0.9214 178.6167 -1.4425 178.4569 178.2798 -1.8208 0.1415 179.7231 -179.5846 -0.003 0.0352 179.5402 -178.299 1.206 0.2228 -179.8374 -179.6819 0.258 179.9679 -0.2864 -0.1315 179.6143 -0.3074 179.8347 -179.8497 0.2923 0.6539 -179.4853 -179.2856 0.5752 -0.1675 179.995 179.7712 -0.0663 -0.7046 179.7918 179.7074 0.2038 -0.0864 179.878 -179.8395 0.1249 -0.0543 -179.9111 179.7828 -0.0739 0.1806 -179.9574 -179.785 0.0771 179.976 -0.0318 -0.0594 179.9328 179.8204 -0.125 -0.0354 -179.9808 -0.0012 179.9836 -179.9933 -0.0085 -0.0257 -179.9809 179.9189 -0.0363 0.0449 -179.9996 -179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2561999999998 AuxInfo=1/0/N:25,24,4,5,16,23,22,3,11,15,7,17,13,19,18,21,20,14,6,10,9,2,12,8,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.1/rA:45O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2s7;s6;s9;s6;s10;s9;s12;s10;s11s15;s13s14;s12;s14;s18;s19s20;s20;s21;s22;s23s24;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s13;s15;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.427493 0.000000 3.495915 1.544088 0.000000 4.067800 2.540710 1.532443 0.000000 3.486549 2.984382 2.531348 1.533913 0.000000 2.878017 1.511249 2.497461 3.864531 4.390563 0.000000 2.380903 2.561046 2.964377 2.536254 1.531830 3.922782 0.000000 1.207789 1.530483 2.503908 2.926577 2.514290 2.565856 1.518545 0.000000 4.142008 2.545831 3.389583 4.716620 5.493665 1.424791 5.038821 3.793414 0.000000 5.062901 3.841655 4.592470 6.014622 6.777627 2.455757 6.312310 4.955246 1.415743 0.000000 2.826710 2.515549 3.252580 4.641183 4.919338 1.390975 4.459752 2.997902 2.434127 2.813331 0.000000 6.413946 5.042630 5.728969 7.074565 7.970514 3.800792 7.518944 6.241913 2.497414 1.467837 4.281151 0.000000 4.896446 2.947605 3.667351 4.686729 5.635162 2.513197 5.229182 4.290666 1.455146 2.471247 3.775844 2.850877 0.000000 6.889367 5.222555 5.860701 7.016022 8.027228 4.299378 7.608517 6.518907 2.874616 2.503941 5.134546 1.436654 2.444509 0.000000 5.006713 4.322408 5.029032 6.525686 7.109765 2.811684 6.637303 5.169667 2.441724 1.414752 2.419749 2.506126 3.765887 3.802518 0.000000 4.047864 3.813536 4.487320 5.949493 6.313459 2.429478 5.850803 4.366579 2.811392 2.431682 1.405901 3.775801 4.266269 4.935613 1.384517 0.000000 6.183501 4.297569 4.918837 5.885129 6.917020 3.750917 6.528002 5.623814 2.453994 2.853730 4.887986 2.489880 1.350651 1.454338 4.268166 5.096655 0.000000 7.474475 6.305600 6.961205 8.362593 9.237099 4.957501 8.778041 7.433999 3.779080 2.502256 5.158006 1.391586 4.241795 2.434619 2.931046 4.315448 3.756399 0.000000 8.249945 6.575157 7.161118 8.253126 9.319587 5.690221 8.915235 7.873910 4.265490 3.781484 6.497512 2.451815 3.707003 1.390924 4.956727 6.190375 2.474700 2.807825 0.000000 8.769042 7.489560 8.111327 9.449426 10.405324 6.227173 9.957420 8.671913 4.944958 3.803638 6.539717 2.447743 5.098503 2.822744 4.345265 5.729660 4.276941 1.414222 2.447531 0.000000 9.116846 7.608107 8.200845 9.402117 10.444286 6.539182 10.020878 8.868576 5.143789 4.308546 7.121449 2.841145 4.884408 2.440148 5.196799 6.545659 3.775675 2.451542 1.413686 1.424936 0.000000 9.918577 8.783461 9.391464 10.774457 11.707024 7.449002 11.252308 9.914891 6.244534 4.993670 7.587516 3.768980 6.512212 4.261940 5.244321 6.602059 5.716223 2.491517 3.757294 1.439419 2.467296 0.000000 10.520104 8.981970 9.543140 10.691266 11.774524 7.959770 11.362357 10.252536 6.553971 5.747672 8.560668 4.280084 6.178199 3.765084 6.601203 7.962413 4.967972 3.760648 2.493340 2.468214 1.439261 2.819858 0.000000 11.151093 9.926512 10.513617 11.845260 12.835177 8.653450 12.389488 11.098318 7.382102 6.213192 8.883891 4.884847 7.466573 5.080281 6.576200 7.944378 6.505733 3.733691 4.237985 2.437147 2.824516 1.366735 2.430860 0.000000 11.427846 10.016387 10.582793 11.806876 12.866515 8.881566 12.440434 11.253162 7.517198 6.536055 9.322571 5.094373 7.320892 4.876713 7.170449 8.554696 6.185591 4.239492 3.734334 2.825413 2.436565 2.430915 1.366700 1.433157 0.000000 3.085126 1.127189 2.178523 2.763116 3.321691 2.158195 2.775614 2.132170 2.639591 4.042858 3.406265 5.009263 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8.908497 7.072914 7.624617 8.563723 9.679643 6.357965 9.277314 8.389200 4.938747 4.694044 7.314234 3.476311 4.073257 2.167768 5.972644 7.152614 2.699294 3.923185 1.097491 3.464945 2.176737 4.661551 2.741896 4.921241 4.128025 6.550379 8.315642 6.883580 9.115853 8.094719 10.314213 10.400589 10.222371 8.884024 8.363536 4.744037 6.207893 8.114447 2.447420 5.017727 0.000000 10.030726 9.055740 9.726762 11.173054 12.029017 7.621173 11.522800 10.120782 6.529195 5.148395 7.556073 4.138886 7.001171 4.928197 5.120325 6.424222 6.352970 2.730570 4.652905 2.189430 3.480005 1.096717 3.940690 2.165453 3.453819 9.187793 9.823968 9.189733 11.712507 11.235841 12.206926 13.044042 12.243621 11.608146 8.542943 8.092050 4.299582 6.718331 7.067512 2.463130 5.615379 0.000000 11.092589 9.403755 9.961713 10.995046 12.118434 8.497624 11.693329 10.701737 7.055120 6.420576 9.240943 4.972285 6.443820 4.149195 7.433773 8.774500 5.111149 4.668540 2.742280 3.482755 2.189513 3.940660 1.096689 3.453800 2.166170 8.972598 10.547093 9.188712 11.507269 10.578713 12.692692 12.878399 12.608571 11.340337 10.327905 7.215553 7.316378 9.585485 4.966691 5.606320 2.519354 5.037377 0.000000 12.198084 11.033088 11.671221 13.032758 14.000412 9.697453 13.504694 12.184485 8.448678 7.198877 9.831147 5.922612 8.588438 6.205234 7.444339 8.801617 7.630222 4.661624 5.367731 3.458216 3.949244 2.163198 3.438982 1.095545 2.193647 10.995008 11.894088 11.020388 13.547015 12.949376 14.287091 14.957850 14.283859 13.453674 10.862636 9.629357 6.725572 9.177951 8.058746 4.789303 5.999163 2.499012 4.349101 0.000000 12.650028 11.178749 11.770857 12.958190 14.040149 10.055646 13.579085 12.431156 8.658356 7.693262 10.526135 6.235434 8.369199 5.915270 8.362374 9.762973 7.150812 5.375562 4.666074 3.953066 3.457200 3.439655 2.163451 2.193667 1.095567 10.907351 12.200285 11.021020 13.460047 12.671397 14.498046 14.887379 14.442913 13.340702 11.611804 9.276510 7.920577 10.372235 7.235011 5.966962 4.840732 4.348625 2.501018 2.513717 0.000000 0.6874922 0.0941397 0.0864518 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= 274 274 274 274 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14834 LenP2D= 46640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.77D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1000.06926854887 -1000.20625273840 -0.136984189531 -1000.36471079975 -0.158458061346 -997.660625720515 2.704085079230 -1000.11049242335 -2.449866702833 -1000.43071747874 -0.320225055390 -1000.45008100753 -0.019363528790 -1000.45154574385 -0.001464736318 -1000.45179744033 -0.000251696479 -1000.45180931483 -0.000011874502 -1000.45195816901 -0.000148854178 -1000.45195506370 0.000003105302 -1000.45195918935 -0.000004125642 -1000.45195916310 0.000000026244 -1000.45195921800 -0.000000054896 -1000.45195922232 -0.000000004320 -1000.45195922244 -0.000000000120 -1000.45195922252 -0.000000000080 -1000.45195922250 0.000000000017 -1000.45195922 19 9.963299751555e+02 -6.247314672215e+03 2.289400684388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39098596e-01 8.60687392e-01 -8.10333123e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002351490 -0.060985409 0.046819616 0.009426873 0.004675581 0.004383638 0.000342193 0.005425037 -0.010445910 -0.003197131 0.002525566 -0.009001086 -0.009181308 0.004759878 -0.006785030 -0.004564721 0.008077889 0.004511151 -0.010572062 0.001167229 0.009226870 -0.005308494 0.054996492 -0.031850445 -0.003890460 0.010235874 0.000667562 0.012999698 -0.004162037 -0.000965865 -0.008138615 -0.009222140 -0.001086720 -0.011233050 -0.003607610 0.000613788 -0.022369846 -0.010343379 0.000470834 -0.014659956 0.007886570 0.000181581 0.009703934 -0.000583260 0.000081810 -0.004446621 -0.009717856 -0.000423781 0.023622292 0.006023983 -0.000914457 0.007178235 -0.006003168 -0.000057164 0.009763297 0.002702467 -0.000385167 0.002778134 -0.016847365 0.000362744 0.006394049 0.016608034 -0.000678427 -0.018481942 -0.006030354 0.000814833 -0.017057404 0.009098930 0.000376758 0.018096860 0.006220117 -0.000776817 0.016785237 -0.009179314 -0.000378491 -0.008242707 -0.009637263 -0.004037466 -0.000695709 -0.000469462 0.001543213 0.000234963 -0.000118239 0.001130056 -0.000286935 -0.000230755 -0.000240509 0.001159957 0.000884400 0.002156476 0.001483545 -0.000552318 0.000095895 -0.000206085 0.000054787 0.000088997 0.004017926 -0.001383475 -0.000905391 0.002733560 0.002312402 -0.002501655 0.000775463 0.000205197 -0.000712009 0.003246000 0.003759542 -0.001100358 -0.000680740 -0.002720417 0.000124119 0.000080530 -0.004084333 0.000065494 -0.000247741 0.004678838 -0.000003522 0.002537799 -0.000925413 -0.000114295 -0.000231357 0.005080277 -0.000089462 -0.000035352 -0.005145132 0.000118777 0.000967930 0.005217580 -0.000147153 0.003228547 -0.003625202 -0.000020880 0.003819723 0.002977231 -0.000212149 0.060985409 0.010824728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.46430057422 -1000.46433725125 -0.000036677028 -1000.46433669566 0.000000555588 -1000.46433759383 -0.000000898172 -1000.46433772459 -0.000000130753 -1000.46433773841 -0.000000013827 -1000.46433773996 -0.000000001548 -1000.46433774005 -0.000000000086 -1000.46433774006 -0.000000000016 -1000.46433774 9 9.952357660363e+02 -6.199428846688e+03 2.266095152908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757733 -9.990724 -9.922556 -9.920032 -9.918461 -9.917781 -9.917643 -9.917384 -9.917065 -9.915534 -9.910249 -9.910110 -9.908317 -9.908230 -9.908107 -9.907964 -9.907509 -9.907170 -9.907005 -9.906456 -9.906298 -9.905679 -9.902363 -9.901900 -9.897822 -0.953826 -0.805917 -0.787736 -0.766411 -0.752663 -0.726321 -0.713273 -0.703912 -0.679256 -0.674216 -0.666109 -0.643916 -0.638046 -0.584914 -0.576177 -0.564661 -0.550887 -0.540058 -0.538616 -0.522677 -0.495107 -0.480813 -0.465307 -0.464677 -0.446269 -0.429432 -0.424910 -0.422141 -0.408129 -0.405380 -0.396920 -0.391993 -0.388111 -0.382451 -0.378922 -0.375193 -0.369844 -0.361176 -0.358527 -0.354334 -0.352503 -0.344902 -0.336269 -0.334944 -0.320792 -0.319102 -0.316886 -0.304404 -0.300661 -0.297338 -0.293048 -0.289571 -0.285534 -0.276873 -0.273537 -0.258503 -0.236784 -0.224392 -0.198230 -0.196457 -0.179203 -0.087436 -0.068649 -0.064078 -0.036951 -0.023925 -0.002868 0.019258 0.062352 0.075957 0.082053 0.090362 0.093247 0.098790 0.107379 0.109791 0.110958 0.113233 0.116551 0.121369 0.127927 0.132213 0.135405 0.138384 0.146952 0.148136 0.157333 0.160636 0.163178 0.166909 0.177424 0.181396 0.190064 0.191851 0.196170 0.198900 0.209299 0.210783 0.215367 0.219454 0.222239 0.229175 0.234166 0.237105 0.244885 0.250321 0.254623 0.259425 0.264137 0.266699 0.270730 0.275292 0.279293 0.285888 0.286647 0.293954 0.299281 0.308820 0.311945 0.313880 0.320465 0.327772 0.331926 0.332901 0.338047 0.345181 0.350154 0.353776 0.355444 0.359668 0.363676 0.368063 0.370190 0.373490 0.376016 0.379424 0.382886 0.388446 0.389341 0.392953 0.396882 0.402173 0.403846 0.408270 0.411576 0.418720 0.419949 0.427708 0.436379 0.439432 0.443662 0.444381 0.460494 0.468650 0.472539 0.478294 0.480787 0.496454 0.499463 0.505116 0.511507 0.515581 0.525530 0.539460 0.549498 0.554388 0.558923 0.564574 0.565413 0.571069 0.580844 0.610617 0.612160 0.615152 0.623470 0.637872 0.648730 0.656097 0.669398 0.670132 0.681916 0.693792 0.707465 0.717716 0.742959 0.762788 0.784084 0.796419 0.809377 0.826702 0.831655 0.850614 0.858495 0.878804 0.891877 0.913449 0.922911 0.943623 0.946719 0.954127 0.957938 0.961237 0.968944 0.986622 0.993537 0.999482 1.007740 1.011785 1.019602 1.026909 1.050570 1.063062 1.079567 1.102571 1.115974 1.120348 1.127312 1.147038 1.160906 1.167786 1.175840 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85913 0.97858 0.86429 1.29466 1.04463 1.02630 0.42213 0.26426 0.30129 1.17426 0.81390 0.71515 0.69278 0.87136 0.91441 0.86211 0.03462 0.17235 0.06512 1.17433 0.81415 0.72379 0.64702 0.89347 0.90777 0.84384 0.13936 0.18776 0.11137 1.17429 0.81425 0.72262 0.63245 0.86253 0.88907 0.90603 0.07126 0.14972 0.18437 1.17431 0.81428 0.72416 0.62749 0.89083 0.92088 0.83980 0.13880 0.20625 0.05619 1.17436 0.81377 0.74817 0.44092 0.89323 0.91841 0.77470 -0.26085 -0.12421 0.21820 1.17426 0.81413 0.72420 0.65871 0.88343 0.90965 0.88747 0.16273 0.18896 0.11689 1.17470 0.81375 0.79144 0.37248 0.88616 0.79179 0.74882 0.07101 0.06827 0.12650 1.17434 0.81373 0.74703 0.52020 0.91645 0.90966 0.77885 -0.16909 -0.10417 0.22080 1.17433 0.81372 0.74823 0.48201 0.90548 0.92200 0.77699 -0.16780 -0.12117 0.21959 1.17437 0.81395 0.75261 0.57211 0.94789 0.92080 0.74980 0.19390 0.04855 0.23143 1.17433 0.81369 0.74679 0.50191 0.91923 0.91155 0.77306 -0.08760 -0.15521 0.21890 1.17435 0.81393 0.74762 0.56623 0.94306 0.91387 0.76395 0.16073 0.09282 0.25830 1.17434 0.81376 0.75174 0.46347 0.92912 0.91197 0.77069 -0.07131 -0.43511 0.20557 1.17434 0.81397 0.74908 0.57152 0.93959 0.92107 0.76312 0.14016 0.09880 0.24522 1.17439 0.81406 0.75122 0.54579 0.91893 0.94119 0.75219 -0.00983 0.15481 0.25036 1.17436 0.81392 0.74858 0.57405 0.92329 0.93504 0.75987 0.18127 0.18384 0.25347 1.17432 0.81384 0.74453 0.60408 0.91926 0.94002 0.76691 0.17425 0.21301 0.25379 1.17433 0.81385 0.74578 0.61287 0.92206 0.93569 0.76470 0.26536 0.22564 0.26089 1.17435 0.81377 0.75302 0.45384 0.92800 0.91054 0.76879 -0.08029 -0.33715 0.20598 1.17434 0.81378 0.75289 0.45863 0.92862 0.91199 0.76980 -0.07515 -0.34582 0.20471 1.17438 0.81400 0.75266 0.55081 0.91837 0.93576 0.75811 0.07596 0.20072 0.25230 1.17438 0.81399 0.75250 0.55190 0.91481 0.93914 0.75867 0.07227 0.19908 0.25194 1.17441 0.81413 0.75365 0.53552 0.93701 0.91289 0.75404 0.10138 0.01461 0.24840 1.17441 0.81414 0.75385 0.53601 0.93994 0.91002 0.75384 0.12211 -0.00915 0.24850 0.51309 0.26857 0.51265 0.26509 0.51374 0.25109 0.51343 0.26406 0.51300 0.29532 0.51285 0.27522 0.51422 0.26940 0.50970 0.24618 0.50801 0.27256 0.51521 0.22401 0.51986 0.26497 0.52010 0.25433 0.51646 0.25764 0.51653 0.24658 0.51873 0.25403 0.51593 0.23689 0.51639 0.24197 0.51617 0.24242 0.51607 0.25580 0.51607 0.25595 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.187833 -0.316065 -0.442855 -0.406583 -0.392984 0.403295 -0.520410 0.155080 0.192209 0.246596 -0.405414 0.183347 -0.434849 0.485762 -0.416874 -0.293111 -0.547682 -0.604019 -0.721176 0.409146 0.406218 -0.433074 -0.428683 -0.246044 -0.243690 0.218338 0.222263 0.235166 0.222505 0.191677 0.211929 0.216374 0.244120 0.219428 0.260779 0.215173 0.225570 0.225901 0.236890 0.227242 0.247178 0.241634 0.241416 0.228126 0.227983 0.00000 -3.22417943e-01 9.23033859e-01 -8.99503448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8195 2.3461 -2.2863 3.3768 -122.4056 -130.9448 -157.6243 -12.0199 10.2158 3.6202 14.5859 6.0468 -20.6327 -12.0199 10.2158 3.6202 68.9049 1.0322 -3.4741 47.3861 57.8093 -47.0591 10.0492 13.4558 -2.5030 -23.5441 -12708.3928 -1604.3038 -570.0432 -273.1454 265.1068 12.7309 109.7691 145.8418 127.8235 -2500.4905 -2679.1685 -435.4820 123.2823 43.3923 -57.2231 0 -1000.4643377 7.975E-9 2.073E-5 10.8442968,4.4956391,-15.339936,-8.9364941,7.595166,2.6915528 C01 [X(C24H20O1)] -0.3224179 0.9230339 -0.8995034 @ 0.000000337 -0.000065879 0.000058289 0.000109658 -0.000003519 -0.000022150 -0.000011694 -0.000013816 -0.000015928 -0.000008758 0.000024575 -0.000005772 -0.000014953 -0.000013027 -0.000013569 -0.000041226 0.000000292 0.000011922 -0.000060059 0.000030815 0.000053157 -0.000027510 0.000018354 -0.000058783 0.000039491 0.000034500 -0.000003153 0.000019457 0.000012773 -0.000001074 -0.000016345 0.000002452 -0.000001982 -0.000022130 -0.000020049 0.000000600 -0.000055769 -0.000034520 0.000004877 -0.000047409 0.000004470 0.000000804 -0.000005842 0.000003655 -0.000002629 0.000027480 0.000009628 -0.000005350 0.000058127 0.000001675 -0.000000247 -0.000007081 0.000006598 -0.000004529 0.000034722 -0.000010798 0.000000057 -0.000006752 -0.000014511 -0.000002492 0.000007208 0.000026809 -0.000001314 -0.000001052 0.000002652 -0.000005121 -0.000002949 -0.000005795 -0.000000359 -0.000008424 0.000001957 -0.000004263 -0.000007640 -0.000001748 -0.000002139 -0.000017707 0.000006880 0.000008156 -0.000003746 0.000008111 0.000006899 -0.000000844 0.000005423 0.000011524 -0.000005500 -0.000005886 0.000012228 0.000004921 -0.000008947 0.000012259 0.000013815 0.000004488 0.000009015 0.000009222 0.000005136 0.000012569 0.000010103 -0.000006595 -0.000018194 0.000027101 -0.000002967 -0.000008511 0.000004214 0.000003558 -0.000004986 0.000020437 0.000004695 -0.000001300 0.000003033 -0.000001014 -0.000000881 -0.000004478 0.000002198 -0.000003452 -0.000004910 -0.000002063 0.000007478 0.000001044 -0.000005161 -0.000010776 -0.000007508 -0.000001311 0.000002091 0.000001269 0.000002068 -0.000006244 -0.000000217 -0.000004221 0.000001288 -0.000000207 0.000004344 -0.000005950 -0.000000928 -0.000006277 -0.000002063 304.2561999999998 AuxInfo=1/0/N:25,24,4,5,16,23,22,3,11,15,7,17,13,19,18,21,20,14,6,10,9,2,12,8,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.1/rA:45O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2s7;s6;s9;s6;s10;s9;s12;s10;s11s15;s13s14;s12;s14;s18;s19s20;s20;s21;s22;s23s24;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s13;s15;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000183203 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2561999999998 0 1 AuxInfo=1/0/N:25,24,4,5,16,23,22,3,11,15,7,17,13,19,18,21,20,14,6,10,9,2,12,8,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.1/rA:45O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2s7;s6;s9;s6;s10;s9;s12;s10;s11s15;s13s14;s12;s14;s18;s19s20;s20;s21;s22;s23s24;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s13;s15;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4382.inp" -scrdir="/scratch/" chk=000183203-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 000183203 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000053 0.083519 0.025728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.428145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.6336324963 290 680 290 86 86 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 AuxInfo=1/0/N:25,24,4,5,16,23,22,3,11,15,7,17,13,19,18,21,20,14,6,10,9,2,12,8,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.1/rA:45O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2s7;s6;s9;s6;s10;s9;s12;s10;s11s15;s13s14;s12;s14;s18;s19s20;s20;s21;s22;s23s24;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s13;s15;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485956 0.000000 3.581693 1.573103 0.000000 4.155129 2.588641 1.543789 0.000000 3.558528 3.029267 2.548342 1.544305 0.000000 2.961891 1.524894 2.553808 3.930221 4.460896 0.000000 2.434085 2.584070 2.980851 2.552737 1.554810 3.972867 0.000000 1.258008 1.546349 2.539285 2.967229 2.550760 2.613852 1.531084 0.000000 4.242349 2.585788 3.457952 4.791539 5.574836 1.442930 5.097973 3.856181 0.000000 5.181981 3.907527 4.694608 6.123331 6.891897 2.501462 6.403689 5.046572 1.446054 0.000000 2.926118 2.535231 3.308826 4.714999 5.005371 1.408006 4.539996 3.069808 2.458157 2.850886 0.000000 6.532226 5.115935 5.839150 7.189002 8.087204 3.850455 7.606777 6.332486 2.530278 1.475390 4.326250 0.000000 5.010356 3.000584 3.719190 4.750167 5.711808 2.532400 5.290012 4.359771 1.455070 2.489534 3.803037 2.872258 0.000000 7.015859 5.300044 5.960250 7.118204 8.134726 4.351334 7.689230 6.608908 2.908419 2.527664 5.188543 1.455646 2.464690 0.000000 5.116354 4.372364 5.118464 6.625197 7.217749 2.848411 6.729637 5.256840 2.467928 1.424184 2.444705 2.528636 3.786795 3.840314 0.000000 4.151937 3.846998 4.555613 6.033060 6.409766 2.457327 5.941833 4.448582 2.838645 2.458913 1.416550 3.813888 4.292757 4.986238 1.400973 0.000000 6.319194 4.378098 5.001141 5.975204 7.019119 3.797772 6.611262 5.717057 2.480080 2.874390 4.937866 2.499736 1.377937 1.446739 4.297834 5.139953 0.000000 7.613616 6.405420 7.108455 8.511994 9.386923 5.037883 8.893567 7.551284 3.839293 2.537607 5.235987 1.411408 4.282234 2.454994 2.987114 4.387915 3.773567 0.000000 8.391649 6.672933 7.282289 8.374870 9.444896 5.762763 9.010266 7.980292 4.319892 3.823404 6.572361 2.486719 3.748095 1.411584 5.013750 6.261462 2.485344 2.825751 0.000000 8.913234 7.598791 8.266736 9.606009 10.560386 6.315085 10.075000 8.793673 5.013500 3.848938 6.625751 2.483818 5.149451 2.854360 4.409647 5.810451 4.301035 1.422620 2.467613 0.000000 9.271544 7.722254 8.349624 9.549065 10.592365 6.632420 10.133951 8.992369 5.217393 4.368126 7.218138 2.893407 4.937230 2.473025 5.277081 6.640665 3.795429 2.483444 1.418946 1.454375 0.000000 10.059284 8.893395 9.555275 10.939174 11.868321 7.539502 11.372236 10.037606 6.314313 5.039215 7.677355 3.803370 6.562740 4.292978 5.312659 6.688228 5.739697 2.501737 3.775463 1.438844 2.489384 0.000000 10.671480 9.096348 9.692248 10.838168 11.920899 8.052365 11.471448 10.373566 6.627305 5.806613 8.656803 4.331606 6.233441 3.800999 6.680967 8.057104 4.992020 3.789609 2.506771 2.493087 1.438695 2.843973 0.000000 11.316377 10.062203 10.700916 12.032136 13.018319 8.769290 12.529670 11.243998 7.477085 6.286191 9.000300 4.947471 7.541360 5.134354 6.671756 8.057464 6.550351 3.771310 4.272198 2.463679 2.853807 1.393671 2.454875 0.000000 11.596501 10.153672 10.763125 11.986017 13.042754 8.996923 12.575522 11.397269 7.612946 6.612451 9.438876 5.162494 7.399107 4.934826 7.266836 8.667423 6.233489 4.280045 3.771902 2.857620 2.461909 2.455670 1.393397 1.436872 0.000000 3.116932 1.109383 2.159043 2.752553 3.306106 2.171244 2.737144 2.103064 2.697893 4.129513 3.427826 5.109665 2.567868 5.003230 4.885923 4.615120 3.876816 6.477616 6.297551 7.540901 7.468087 8.902382 8.778951 9.979802 9.924647 0.000000 3.601983 2.193883 1.108014 2.187372 2.833163 2.799152 3.392479 2.826861 3.889613 4.913484 3.063746 6.173440 4.466098 6.516907 5.038560 4.258425 5.736871 7.326258 7.864308 8.564483 8.811740 9.767467 10.185534 10.976288 11.166751 3.074924 0.000000 4.496695 2.188221 1.106072 2.194966 3.513212 2.727902 3.985179 3.489489 3.193152 4.353684 3.621446 5.318969 3.256045 5.325756 4.948077 4.648647 4.383930 6.584508 6.577552 7.651212 7.653371 8.951638 8.952290 10.038290 10.038705 2.503233 1.776051 0.000000 5.100774 3.543815 2.182368 1.106784 2.188642 4.730559 3.515739 3.976183 5.535346 6.789569 5.409759 7.815970 5.482558 7.736978 7.251995 6.656561 6.626174 9.102005 8.948733 10.170298 10.104997 11.481809 11.365299 12.556928 12.503372 3.768326 2.508386 2.532145 0.000000 4.625112 2.862048 2.180679 1.109871 2.180110 4.232508 2.832773 3.369963 4.841237 6.244381 5.257758 7.150941 4.473578 6.863763 6.955754 6.543466 5.589305 8.528218 8.036490 9.516219 9.298740 10.900040 10.523571 11.913216 11.741112 2.571406 3.099436 2.509570 1.779315 0.000000 3.589388 3.443179 2.830500 2.181491 1.108198 4.677328 2.185872 2.846967 5.931194 7.129971 4.919749 8.421592 6.295739 8.635847 7.249407 6.283198 7.636581 9.647109 9.986708 10.890334 11.052000 12.138037 12.417449 13.344269 13.473697 4.005488 2.665052 3.842065 2.502957 3.094344 0.000000 4.462449 4.029769 3.512966 2.195372 1.106191 5.506493 2.187463 3.500468 6.549442 7.905985 6.103791 9.046488 6.536214 8.987180 8.294556 7.510773 7.789753 10.375416 10.252544 11.506740 11.455265 12.841449 12.748050 13.956773 13.913631 4.118068 3.848624 4.362952 2.544424 2.505151 1.778911 0.000000 2.532630 3.514847 3.971871 3.521224 2.214013 4.760001 1.103427 2.151425 5.957180 7.186334 5.109942 8.435669 6.251342 8.597186 7.377746 6.475629 7.570568 9.673815 9.926070 10.888623 11.010542 12.147975 12.358296 13.332642 13.430202 3.734047 4.199699 5.020768 4.371404 3.854893 2.512812 2.563024 0.000000 3.102834 2.864476 3.396881 2.827646 2.180557 4.282253 1.109948 2.158020 5.165883 6.540211 5.103060 7.597279 5.073401 7.486659 7.068949 6.464843 6.299095 8.934428 8.731651 10.018368 9.931766 11.362316 11.209969 12.445844 12.376109 2.561372 4.076996 4.223599 3.836942 2.655292 3.092138 2.486652 1.789984 0.000000 2.420015 2.729086 3.344768 4.574859 4.578473 2.167738 4.150385 2.765584 3.451268 3.942938 1.092343 5.418313 4.694119 6.256468 3.427425 2.172112 5.913076 6.301489 7.648639 7.700729 8.310311 8.717934 9.748974 10.055333 10.523013 3.760654 2.865027 3.923394 5.236195 5.278228 4.300756 5.668457 4.552728 4.906279 0.000000 4.791994 2.628594 3.246691 3.987131 4.962216 2.766364 4.594240 3.934230 2.208455 3.481481 4.163644 3.966200 1.094106 3.445089 4.669951 4.939464 2.128711 5.375744 4.613005 6.208951 5.891101 7.631892 7.119709 8.569801 8.344345 1.890440 4.181625 2.871792 4.759231 3.542142 5.677825 5.683613 5.604256 4.246181 4.876262 0.000000 6.085395 5.465389 6.169398 7.689357 8.288047 3.941726 7.800421 6.312800 3.466808 2.189704 3.426743 2.762023 4.674788 4.206213 1.093656 2.152115 4.957125 2.661198 5.164237 4.019495 5.127028 4.668862 6.449344 6.059545 6.835382 5.965835 6.031295 5.949048 8.276654 8.028240 8.276811 9.370789 8.414475 8.148808 4.315622 5.631564 0.000000 4.606087 4.712290 5.330107 6.769683 7.012942 3.443565 6.568726 5.094466 3.933958 3.449250 2.177759 4.693524 5.388002 5.960940 2.166667 1.095328 6.210003 5.035163 7.175604 6.439166 7.415058 7.141282 8.798100 8.532657 9.281829 5.566716 4.853063 5.503064 7.336246 7.385378 6.735548 8.114834 6.975843 7.202478 2.494785 6.018955 2.473379 0.000000 7.025627 5.004843 5.523837 6.276841 7.372408 4.681722 7.012463 6.313579 3.473755 3.970942 5.912928 3.484772 2.150666 2.189940 5.394281 6.209444 1.096597 4.641627 2.699280 4.921525 4.115666 6.334733 5.086159 6.963700 6.425866 4.319504 6.373173 4.864809 6.886988 5.715551 8.097828 8.025112 7.995786 6.552884 6.838206 2.451972 6.038418 7.287163 0.000000 7.613411 6.665717 7.373657 8.846191 9.626497 5.196993 9.122230 7.698986 4.217729 2.783774 5.095709 2.179692 4.955846 3.459846 2.669510 4.012560 4.672875 1.094941 3.920243 2.156273 3.460626 2.696270 4.647192 4.084323 4.891045 6.898766 7.438817 6.938817 9.426406 8.987195 9.771810 10.661843 9.830894 9.280208 6.096113 6.039748 1.977975 4.450564 5.615896 0.000000 8.908497 7.072915 7.624617 8.563722 9.679643 6.357965 9.277314 8.389200 4.938747 4.694045 7.314234 3.476311 4.073257 2.167768 5.972644 7.152614 2.699294 3.923185 1.097491 3.464945 2.176737 4.661550 2.741895 4.921241 4.128025 6.550379 8.315641 6.883581 9.115853 8.094719 10.314213 10.400589 10.222371 8.884024 8.363537 4.744038 6.207893 8.114448 2.447420 5.017727 0.000000 10.030726 9.055740 9.726763 11.173053 12.029017 7.621174 11.522800 10.120782 6.529195 5.148395 7.556074 4.138886 7.001170 4.928197 5.120325 6.424221 6.352970 2.730570 4.652904 2.189430 3.480005 1.096717 3.940691 2.165452 3.453819 9.187793 9.823968 9.189734 11.712507 11.235841 12.206926 13.044041 12.243621 11.608146 8.542943 8.092051 4.299582 6.718331 7.067512 2.463130 5.615379 0.000000 11.092589 9.403755 9.961713 10.995045 12.118434 8.497624 11.693329 10.701737 7.055119 6.420577 9.240943 4.972285 6.443819 4.149195 7.433773 8.774499 5.111149 4.668540 2.742280 3.482754 2.189513 3.940660 1.096689 3.453800 2.166170 8.972598 10.547093 9.188712 11.507269 10.578713 12.692692 12.878399 12.608571 11.340337 10.327905 7.215553 7.316378 9.585485 4.966691 5.606320 2.519354 5.037377 0.000000 12.198084 11.033088 11.671221 13.032758 14.000412 9.697453 13.504694 12.184485 8.448678 7.198877 9.831148 5.922612 8.588438 6.205234 7.444339 8.801616 7.630222 4.661625 5.367730 3.458216 3.949244 2.163198 3.438983 1.095545 2.193647 10.995008 11.894088 11.020389 13.547016 12.949376 14.287091 14.957849 14.283859 13.453674 10.862636 9.629357 6.725572 9.177951 8.058746 4.789303 5.999163 2.499012 4.349101 0.000000 12.650028 11.178748 11.770857 12.958190 14.040148 10.055646 13.579085 12.431156 8.658356 7.693262 10.526135 6.235434 8.369199 5.915269 8.362374 9.762972 7.150812 5.375561 4.666073 3.953065 3.457200 3.439655 2.163452 2.193667 1.095567 10.907350 12.200285 11.021021 13.460047 12.671397 14.498046 14.887378 14.442912 13.340701 11.611804 9.276510 7.920576 10.372235 7.235010 5.966961 4.840731 4.348625 2.501018 2.513716 0.000000 C24H20O 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 0 304.2561999999998 AuxInfo=1/0/N:25,24,4,5,16,23,22,3,11,15,7,17,13,19,18,21,20,14,6,10,9,2,12,8,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.1/rA:45O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2s7;s6;s9;s6;s10;s9;s12;s10;s11s15;s13s14;s12;s14;s18;s19s20;s20;s21;s22;s23s24;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s13;s15;s16;s17;s18;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6874923 0.0941397 0.0864518 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= 18145 NPrTT= 93250 LenC2= 14834 LenP2D= 46640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.77D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 273 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1000.10004157644 -1000.22684374796 -0.126802171512 -1000.33835811308 -0.111514365125 -997.577172653151 2.761185459929 -1000.06530120393 -2.488128550775 -1000.43705931493 -0.371758111000 -1000.46003341144 -0.022974096511 -1000.46345543715 -0.003422025711 -1000.46394990347 -0.000494466322 -1000.46399443174 -0.000044528264 -1000.46399862041 -0.000004188676 -1000.46443630363 -0.000437683217 -1000.46443702952 -0.000000725891 -1000.46443676154 0.000000267983 -1000.46443744007 -0.000000678531 -1000.46443749725 -0.000000057184 -1000.46443749857 -0.000000001324 -1000.46443749876 -0.000000000183 -1000.46443749885 -0.000000000093 -1000.46443749875 0.000000000101 -1000.46443750 20 9.952350960556e+02 -6.199427814386e+03 2.266094648335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564454. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.47D+03 1.96D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.60D+02 2.34D+00. 135 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.30D+00 7.20D-02. 135 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 5.17D-04 1.14D-03. 92 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 8.37D-08 3.18D-05. 12 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.20D-11 2.11D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.63D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.864 -15.091 261.392 -1.743 11.165 132.234 910.663 -54.955 614.127 -1.751 38.740 219.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5490.900S 2017-10-16T02:09:35.000+02:00 -18.75773 -9.99073 -9.92256 -9.92004 -9.91847 -9.91779 -9.91765 -9.91739 -9.91707 -9.91555 -9.91025 -9.91012 -9.90832 -9.90824 -9.90812 -9.90797 -9.90752 -9.90717 -9.90701 -9.90646 -9.90630 -9.90568 -9.90238 -9.90191 -9.89784 -0.95383 -0.80592 -0.78774 -0.76642 -0.75267 -0.72633 -0.71328 -0.70391 -0.67926 -0.67422 -0.66611 -0.64392 -0.63805 -0.58492 -0.57618 -0.56466 -0.55089 -0.54006 -0.53862 -0.52268 -0.49511 -0.48082 -0.46531 -0.46468 -0.44627 -0.42944 -0.42491 -0.42215 -0.40813 -0.40538 -0.39692 -0.39200 -0.38811 -0.38245 -0.37893 -0.37520 -0.36985 -0.36119 -0.35853 -0.35433 -0.35250 -0.34490 -0.33628 -0.33495 -0.32079 -0.31910 -0.31689 -0.30441 -0.30067 -0.29734 -0.29305 -0.28957 -0.28554 -0.27688 -0.27354 -0.25850 -0.23679 -0.22439 -0.19823 -0.19646 -0.17920 -0.08744 -0.06866 -0.06408 -0.03695 -0.02392 -0.00287 0.01926 0.06235 0.07595 0.08203 0.09036 0.09324 0.09876 0.10738 0.10978 0.11095 0.11323 0.11653 0.12136 0.12791 0.13221 0.13541 0.13838 0.14695 0.14812 0.15734 0.16063 0.16317 0.16691 0.17742 0.18139 0.19006 0.19185 0.19616 0.19889 0.20930 0.21080 0.21536 0.21945 0.22224 0.22917 0.23416 0.23712 0.24489 0.25029 0.25458 0.25941 0.26413 0.26669 0.27073 0.27529 0.27922 0.28591 0.28664 0.29396 0.29925 0.30881 0.31194 0.31386 0.32045 0.32777 0.33188 0.33287 0.33800 0.34518 0.35017 0.35374 0.35540 0.35967 0.36365 0.36802 0.37015 0.37345 0.37597 0.37944 0.38289 0.38841 0.38931 0.39296 0.39687 0.40214 0.40384 0.40824 0.41153 0.41870 0.41993 0.42769 0.43637 0.43941 0.44365 0.44434 0.46046 0.46867 0.47253 0.47828 0.48078 0.49646 0.49947 0.50512 0.51150 0.51561 0.52554 0.53945 0.54947 0.55435 0.55893 0.56455 0.56544 0.57110 0.58084 0.61058 0.61217 0.61513 0.62347 0.63786 0.64869 0.65611 0.66937 0.67012 0.68188 0.69379 0.70746 0.71767 0.74296 0.76277 0.78406 0.79639 0.80939 0.82671 0.83166 0.85058 0.85849 0.87878 0.89195 0.91343 0.92291 0.94363 0.94673 0.95413 0.95794 0.96123 0.96892 0.98662 0.99350 0.99945 1.00774 1.01174 1.01959 1.02690 1.05052 1.06306 1.07953 1.10257 1.11596 1.12032 1.12730 1.14703 1.16090 1.16789 1.17589 1.18154 1.20971 1.23195 1.23525 1.25206 1.26530 1.28188 1.29283 1.29925 1.32391 1.35884 1.38759 1.39522 1.43468 1.43865 1.46366 1.49907 1.53513 1.65810 22.27397 22.42183 22.46361 22.49721 22.52162 22.54880 22.56899 22.58928 22.61019 22.62116 22.63295 22.64888 22.65440 22.66657 22.68048 22.70693 22.72006 22.74123 22.75536 22.77037 22.78051 22.79635 22.80204 22.82546 41.53421 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.187819 -0.316213 -0.442712 -0.406722 -0.393012 0.403174 -0.520144 0.154916 0.192109 0.246435 -0.405318 0.183401 -0.434798 0.485859 -0.416782 -0.293050 -0.547713 -0.604096 -0.721294 0.409200 0.406346 -0.433122 -0.428672 -0.245998 -0.243748 0.218402 0.222297 0.235154 0.222520 0.191736 0.211927 0.216366 0.244095 0.219418 0.260780 0.215178 0.225549 0.225875 0.236884 0.227259 0.247188 0.241623 0.241416 0.228102 0.228004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C C C C C C C C C C C C C -0.187819 -0.097810 0.014739 0.007534 0.035281 0.403174 -0.056631 0.154916 0.192109 0.246435 -0.144538 0.183401 -0.219620 0.485859 -0.191233 -0.067175 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