Gaussian 09 GINC-KIMIK2030 CBGUSER 000281026 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.70859999999976 0 1 AuxInfo=1/0/N:23,19,20,27,26,24,25,21,22,17,18,13,14,15,16,12,9,10,7,6,8,5,4,11,1,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,26.1/rA:50ClOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;;s8;s8;s2s3s8;;s6;s6;s9s12;s10s12;s7;s7;s9;s10;s13;s14;s12;s17;s18;s21s22;s24s25;s4;s5;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26178.inp" -scrdir="/scratch/" chk=000281026.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 000281026 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 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 5 4 11 11 5 6 28 7 29 13 14 17 18 9 10 11 15 19 16 20 15 16 23 21 30 22 31 32 33 24 34 25 35 36 37 38 39 40 41 26 42 26 43 44 45 46 27 47 27 48 49 50 1.7952 1.4636 1.384 1.2106 1.5426 1.5072 1.1171 1.501 1.1249 1.4014 1.4032 1.4043 1.402 1.4119 1.4098 1.4748 1.399 1.4912 1.3996 1.4919 1.4032 1.4029 1.4935 1.398 1.0932 1.3969 1.0891 1.0871 1.087 1.3969 1.0898 1.3979 1.0921 1.1028 1.1039 1.0973 1.1007 1.0975 1.1042 1.398 1.0887 1.3994 1.0885 1.1011 1.0985 1.0986 1.3989 1.0889 1.3981 1.089 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 1 1 1 4 4 7 4 4 13 5 5 17 9 9 10 8 8 15 8 8 16 2 2 3 15 15 16 6 6 21 6 6 22 9 9 12 10 10 12 7 7 24 7 7 25 9 9 9 36 36 37 10 10 10 39 39 40 13 13 26 14 14 26 12 12 12 44 44 45 17 17 27 18 18 27 21 21 22 24 24 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 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 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 5 6 28 6 28 28 4 7 29 7 29 29 13 14 14 17 18 18 10 11 11 15 19 19 16 20 20 3 8 8 16 23 23 21 30 30 22 31 31 12 32 32 12 33 33 24 34 34 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 26 42 42 26 43 43 44 45 46 45 46 46 27 47 47 27 48 48 22 49 49 25 50 50 118.5369 107.7097 104.131 107.797 114.8677 109.4551 112.4226 108.4447 110.1807 105.4561 112.9872 108.5584 110.9045 120.6178 119.2964 120.0858 118.8303 121.3787 119.7907 120.545 118.8788 120.5751 119.3008 119.9216 120.776 119.3253 120.0845 120.5888 120.5189 109.2145 130.2571 120.0179 119.9861 119.9894 119.8347 119.5242 120.6392 119.7751 120.3694 119.8524 120.3979 119.7501 119.8518 120.3979 119.7582 119.8435 119.9944 120.2693 119.7363 119.9348 120.1874 119.8775 111.3997 111.2445 113.1536 106.8302 106.98 106.8841 111.2603 113.0097 111.177 107.0541 107.1465 106.8795 120.1374 119.7778 120.0847 120.1741 119.8412 119.9847 110.5104 112.454 112.4666 107.064 107.0479 106.9822 120.1534 119.8372 120.0091 120.2386 119.7242 120.0372 119.9919 120.0442 119.9639 119.8879 120.0303 120.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 2 2 2 6 6 6 28 28 28 2 2 5 5 28 28 1 1 4 4 29 29 4 4 14 14 4 4 13 13 5 5 18 18 5 5 17 17 10 10 11 11 9 9 11 11 9 9 10 10 8 8 19 19 8 8 8 15 15 15 8 8 20 20 8 8 8 16 16 16 16 16 23 23 15 15 23 23 15 15 15 16 16 16 6 6 30 30 6 6 31 31 7 7 34 34 7 7 35 35 13 13 42 42 14 14 43 43 17 17 47 47 18 18 48 48 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 4 4 4 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 15 15 15 15 16 16 16 16 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 5 6 28 3 8 1 7 29 1 7 29 1 7 29 13 14 13 14 13 14 17 18 17 18 17 18 21 30 21 30 22 31 22 31 24 34 24 34 25 35 25 35 15 19 15 19 16 20 16 20 2 3 2 3 12 32 12 32 36 37 38 36 37 38 12 33 12 33 39 40 41 39 40 41 9 32 9 32 10 33 10 33 44 45 46 44 45 46 26 42 26 42 26 43 26 43 27 47 27 47 27 48 27 48 22 49 22 49 21 49 21 49 25 50 25 50 24 50 24 50 -71.1112 166.5034 46.9046 -0.3471 178.6437 -53.0863 -175.5331 61.0127 62.412 -60.0348 176.511 -170.0275 67.5257 -55.9285 33.565 -146.4356 -83.9792 96.0202 149.9783 -30.0222 138.3525 -41.8529 -100.1759 79.6187 21.9725 -158.2329 179.8382 -0.6571 -0.1613 179.3435 -179.6428 -0.2823 0.3566 179.7172 179.7425 -0.3427 -0.0555 179.8593 -179.887 -0.0894 -0.0942 179.7034 1.2048 -178.3419 -178.4093 2.0441 -1.4492 178.9661 178.1582 -1.4264 -106.8597 72.001 73.5263 -107.6129 -0.2221 179.9301 179.3206 -0.5272 -56.9766 62.1018 -177.5559 123.4836 -117.4381 2.9043 0.7137 -179.5209 -179.7038 0.0616 68.8477 -170.6796 -50.4923 -110.7316 9.7411 129.9283 -0.5047 179.3429 -179.5771 0.2705 0.2559 -179.5093 179.3283 -0.4369 89.9138 -150.5086 -29.6519 -89.1589 30.4188 151.2754 -0.1009 179.9742 -179.6 0.4751 -0.2906 179.7351 -179.6545 0.3712 0.1735 179.9678 -179.7417 0.0525 0.1267 -179.8155 -179.6716 0.3863 0.1673 -179.878 -179.9081 0.0466 0.0295 -179.9253 -179.9962 0.0491 -0.1415 179.7478 -179.9353 -0.046 -0.009 -179.8983 179.933 0.0437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 300 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 19031 LenP2D= 57942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.53D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00131 0.00323 0.00447 0.00752 0.00841 0.00937 0.01117 0.01545 0.01555 0.01564 0.01605 0.01699 0.01840 0.02006 0.02042 0.02060 0.02071 0.02075 0.02082 0.02087 0.02088 0.02099 0.02102 0.02106 0.02108 0.02110 0.02113 0.02114 0.02115 0.02117 0.02118 0.02121 0.02146 0.02162 0.02346 0.04323 0.04911 0.05353 0.05963 0.06455 0.07149 0.07162 0.07252 0.07286 0.07295 0.07407 0.08902 0.10862 0.15069 0.15861 0.15949 0.15971 0.15989 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16011 0.16023 0.16055 0.16092 0.16143 0.18446 0.18940 0.19980 0.21814 0.22000 0.22004 0.22024 0.22048 0.23253 0.23434 0.23599 0.23633 0.23967 0.24531 0.24906 0.25006 0.25085 0.25288 0.25502 0.26374 0.27599 0.30473 0.31118 0.31879 0.32064 0.32152 0.32743 0.33136 0.33175 0.33271 0.33301 0.33377 0.33565 0.33760 0.33839 0.33856 0.33947 0.34059 0.34386 0.34579 0.34612 0.34825 0.34916 0.34925 0.34953 0.34962 0.34985 0.34989 0.35007 0.35152 0.35171 0.35573 0.37737 0.38635 0.41564 0.41679 0.41685 0.41776 0.42881 0.43620 0.45064 0.45273 0.45327 0.45428 0.45548 0.45807 0.45880 0.45996 0.46064 0.46470 0.48088 0.49271 0.52465 0.92696 RFO step: Lambda=-5.63018636D-08. 1 2 3 0.00175533 0.00000133 0.00000000 0.00000073 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 3.60297 2.82491 2.65617 2.37961 2.94335 2.86581 2.09562 2.86269 2.07854 2.67957 2.67654 2.68145 2.67854 2.70712 2.70534 2.82150 2.67063 2.87177 2.67367 2.87322 2.67469 2.67356 2.86788 2.66842 2.06655 2.67004 2.07237 2.07302 2.07315 2.67091 2.07287 2.66624 2.06850 2.08525 2.08971 2.08438 2.08715 2.08527 2.08529 2.67395 2.07069 2.67153 2.07035 2.09311 2.08632 2.08651 2.67117 2.07038 2.67429 2.07051 2.07092 2.07078 2.03544 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0.00073 0.00082 0.00076 0.00073 0.00082 0.00021 0.00020 0.00005 0.00004 0.00091 0.00112 0.00090 0.00107 0.00129 0.00106 -0.00002 0.00003 -0.00004 0.00001 -0.00020 -0.00019 -0.00018 -0.00017 -0.00138 -0.00134 -0.00131 -0.00140 -0.00136 -0.00133 -0.00008 -0.00004 -0.00018 -0.00013 -0.00002 -0.00003 -0.00006 -0.00007 -0.00009 -0.00004 -0.00009 -0.00003 0.00003 0.00002 0.00005 0.00004 0.00000 0.00006 -0.00004 0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00008 -0.00005 0.00003 0.00003 -0.00005 0.00004 -0.00004 3.60254 2.82480 2.65639 2.37968 2.94356 2.86569 2.09561 2.86261 2.07858 2.67957 2.67653 2.68144 2.67850 2.70720 2.70531 2.82139 2.67063 2.87180 2.67366 2.87322 2.67467 2.67351 2.86789 2.66840 2.06655 2.67000 2.07235 2.07303 2.07314 2.67089 2.07286 2.66624 2.06850 2.08522 2.08968 2.08435 2.08707 2.08525 2.08529 2.67392 2.07067 2.67151 2.07034 2.09307 2.08628 2.08650 2.67115 2.07037 2.67426 2.07050 2.07091 2.07077 2.03539 1.90897 1.86902 1.88080 2.05018 1.82106 1.92813 1.92929 1.94102 1.79946 1.98126 1.87642 1.92667 2.11594 2.08469 2.08254 2.06347 2.13802 2.08124 2.10380 2.06121 2.11759 2.07040 2.13736 2.07529 2.06637 2.15042 2.06598 2.12118 1.95810 2.20364 2.06123 2.11040 2.11149 2.09690 2.08197 2.10431 2.10328 2.08998 2.08991 2.13036 2.07096 2.08186 2.13384 2.06959 2.07975 2.10236 2.08786 2.09297 2.09871 2.08449 2.09981 1.94157 1.95175 1.92757 1.85691 1.89900 1.88441 1.95771 1.92594 1.94327 1.88590 1.85485 1.89323 2.10042 2.08912 2.09365 2.09452 2.09104 2.09762 1.93413 1.94725 1.94708 1.87208 1.87152 1.88835 2.09473 2.09130 2.09710 2.10038 2.08906 2.09374 2.08863 2.09765 2.09689 2.08889 2.09686 2.09740 -1.35115 2.69300 0.61846 0.06820 -3.09673 -1.03607 3.05212 0.91593 1.09786 -1.09714 3.04986 -3.04437 1.04382 -1.09236 0.72203 -2.41610 -1.43229 1.71277 2.76569 -0.37245 2.37287 -0.80165 -1.72157 1.38710 0.38655 -2.78796 3.13421 -0.01091 -0.01084 3.12722 -3.13110 0.00460 0.01389 -3.13360 3.09916 -0.04226 -0.01061 3.13115 -3.10468 0.05731 0.00367 -3.11752 -0.02353 3.13574 -3.12872 0.03055 0.00662 -3.10351 3.11062 0.00049 -2.38088 0.73605 0.79742 -2.36884 0.01783 -3.12638 -3.14080 -0.00182 -1.14479 0.92882 3.02777 2.01452 -2.19505 -0.09610 0.01709 -3.12207 3.12876 -0.01040 0.80000 2.90369 -1.27612 -2.31014 -0.20645 1.89692 0.00483 -3.13413 -3.12434 0.01989 -0.02281 3.11634 3.10635 -0.03769 1.54643 -2.65194 -0.53756 -1.58238 0.50244 2.61681 0.00134 -3.14119 -3.13668 0.00398 -0.00739 3.13955 3.14010 0.00385 0.00953 3.14003 -3.13223 -0.00173 0.00436 -3.13392 3.12537 -0.01290 0.00525 3.14030 -3.13540 -0.00036 -0.00224 -3.13729 3.13399 -0.00106 -0.00143 3.13122 -3.13189 0.00076 -0.00550 -3.13815 3.13277 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.007095 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.770734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 5 4 11 11 5 6 28 7 29 13 14 17 18 9 10 11 15 19 16 20 15 16 23 21 30 22 31 32 33 24 34 25 35 36 37 38 39 40 41 26 42 26 43 44 45 46 27 47 27 48 49 50 1.9066 1.4949 1.4056 1.2592 1.5576 1.5165 1.109 1.5149 1.0999 1.418 1.4164 1.419 1.4174 1.4325 1.4316 1.4931 1.4132 1.5197 1.4148 1.5204 1.4154 1.4148 1.5176 1.4121 1.0936 1.4129 1.0967 1.097 1.0971 1.4134 1.0969 1.4109 1.0946 1.1035 1.1058 1.103 1.1045 1.1035 1.1035 1.415 1.0958 1.4137 1.0956 1.1076 1.104 1.1041 1.4135 1.0956 1.4152 1.0957 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 5 5 6 1 1 1 4 4 7 4 4 13 5 5 17 9 9 10 8 8 15 8 8 16 2 2 3 15 15 16 6 6 21 6 6 22 9 9 12 10 10 12 7 7 24 7 7 25 9 9 9 36 36 37 10 10 10 39 39 40 13 13 26 14 14 26 12 12 12 44 44 45 17 17 27 18 18 27 21 21 22 24 24 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 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 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 5 6 28 6 28 28 4 7 29 7 29 29 13 14 14 17 18 18 10 11 11 15 19 19 16 20 20 3 8 8 16 23 23 21 30 30 22 31 31 12 32 32 12 33 33 24 34 34 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 26 42 42 26 43 43 44 45 46 45 46 46 27 47 47 27 48 48 22 49 49 25 50 50 116.6221 109.387 107.0718 107.7589 117.4792 104.3407 110.4658 110.539 111.2014 103.0968 113.5339 107.5123 110.3879 121.2345 119.4447 119.3205 118.2318 122.4979 119.2446 120.5391 118.1044 121.3222 118.6283 122.4513 118.9129 118.3934 123.2089 118.3742 121.5431 112.1854 126.2563 118.1003 120.9208 120.9749 120.1431 119.2916 120.565 120.5107 119.749 119.7394 122.0579 118.6584 119.2836 122.2597 118.5814 119.1588 120.4579 119.6246 119.9175 120.2481 119.4348 120.3067 111.2484 111.8278 110.4476 106.3917 108.8021 107.961 112.1686 110.3492 111.3482 108.0437 106.2705 108.4803 120.3466 119.6967 119.9566 120.0065 119.8068 120.186 110.8214 111.569 111.5637 107.2587 107.2291 108.191 120.0187 119.8242 120.154 120.3428 119.6934 119.9635 119.668 120.1862 120.1447 119.6847 120.14 120.1733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 2 2 2 6 6 6 28 28 28 2 2 5 5 28 28 1 1 4 4 29 29 4 4 14 14 4 4 13 13 5 5 18 18 5 5 17 17 10 10 11 11 9 9 11 11 9 9 10 10 8 8 19 19 8 8 8 15 15 15 8 8 20 20 8 8 8 16 16 16 16 16 23 23 15 15 23 23 15 15 15 16 16 16 6 6 30 30 6 6 31 31 7 7 34 34 7 7 35 35 13 13 42 42 14 14 43 43 17 17 47 47 18 18 48 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 4 4 4 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 15 15 15 15 16 16 16 16 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 5 6 28 3 8 1 7 29 1 7 29 1 7 29 13 14 13 14 13 14 17 18 17 18 17 18 21 30 21 30 22 31 22 31 24 34 24 34 25 35 25 35 15 19 15 19 16 20 16 20 2 3 2 3 12 32 12 32 36 37 38 36 37 38 12 33 12 33 39 40 41 39 40 41 9 32 9 32 10 33 10 33 44 45 46 44 45 46 26 42 26 42 26 43 26 43 27 47 27 47 27 48 27 48 22 49 22 49 21 49 21 49 25 50 25 50 24 50 24 -77.393 154.3069 35.4632 3.9133 -177.4193 -59.3099 174.9292 52.5265 62.954 -62.8069 174.7904 -174.379 59.8601 -62.5426 41.4289 -138.359 -82.0159 98.1962 158.5053 -21.2826 135.8428 -46.0142 -98.7493 79.3937 22.0483 -159.8087 179.5846 -0.6229 -0.6272 179.1653 -179.4092 0.2507 0.7989 -179.5413 177.5885 -2.4017 -0.6165 179.3933 -177.908 3.262 0.2168 -178.6131 -1.3376 179.6752 -179.2356 1.7771 0.3799 -177.827 178.2095 0.0025 -136.37 42.2216 45.7492 -135.6592 1.0101 -179.1371 -179.9662 -0.1134 -65.6354 53.1755 173.4312 115.3802 -125.809 -5.5533 0.967 -178.893 179.262 -0.598 45.7843 166.305 -73.1678 -132.423 -11.9023 108.6249 0.2774 -179.5745 -179.0094 1.1387 -1.2955 178.5638 177.9909 -2.1498 88.6829 -151.8682 -30.7251 -90.5833 28.8656 150.0087 0.0812 -179.9747 -179.7086 0.2354 -0.4218 179.8845 179.9183 0.2246 0.5514 179.9125 -179.4584 -0.0974 0.2481 -179.5613 179.0677 -0.7417 0.301 179.9222 -179.6429 -0.0216 -0.1315 -179.7529 179.561 -0.0604 -0.0822 179.401 -179.4411 0.0421 -0.3165 -179.7995 179.4924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.70859999999976 AuxInfo=1/0/N:23,19,20,27,26,24,25,21,22,17,18,13,14,15,16,12,9,10,7,6,8,5,4,11,1,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,26.1/rA:50ClOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;;s8;s8;s2s3s8;;s6;s6;s9s12;s10s12;s7;s7;s9;s10;s13;s14;s12;s17;s18;s21s22;s24s25;s4;s5;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919632 0.000000 4.018378 2.254489 0.000000 2.712005 1.463598 2.708892 0.000000 1.795241 2.428045 3.000087 1.542621 0.000000 3.185141 2.343266 4.137434 1.507202 2.570371 0.000000 2.708338 3.784214 4.218832 2.537946 1.500997 3.086063 0.000000 4.429566 2.331100 2.438890 3.710872 4.299828 4.634294 5.772530 0.000000 4.555489 3.316184 3.211521 4.626107 4.818037 5.583204 6.307391 1.411874 0.000000 5.526574 3.048025 3.442629 4.427811 5.346749 5.069039 6.764972 1.409815 2.450337 0.000000 3.638774 1.384000 1.210607 2.448051 3.034784 3.644769 4.443403 1.474813 2.485908 2.505574 0.000000 6.624030 4.926412 5.127393 6.381408 6.940621 7.031489 8.438055 2.800095 2.431668 2.431928 4.274556 0.000000 3.212032 2.695162 4.862751 2.527304 3.360709 1.401438 4.041405 4.681879 5.477805 5.003948 4.073615 6.675386 0.000000 4.320933 3.593715 5.073255 2.512042 3.448999 1.403192 3.404190 5.859056 6.898541 6.176487 4.779046 8.285207 2.429931 0.000000 5.735805 4.514373 4.522424 5.902456 6.168235 6.716195 7.662588 2.425681 1.399005 2.813152 3.767690 1.403242 6.425615 8.042512 0.000000 6.530139 4.324688 4.687412 5.751363 6.587753 6.301460 8.042020 2.424739 2.813014 1.399625 3.780935 1.402922 6.033671 7.440068 2.430429 0.000000 3.908546 4.683163 4.486642 3.446625 2.501567 4.205237 1.404277 6.463193 7.000715 7.483871 5.045726 9.203049 5.322462 4.290139 8.394139 8.798799 0.000000 3.064619 4.546241 5.443612 3.296264 2.531840 3.199210 1.402030 6.692345 7.218793 7.592412 5.467250 9.238148 3.908731 3.258192 8.507948 8.826890 2.427766 0.000000 3.921704 3.632213 3.241444 4.631146 4.331118 5.728406 5.725994 2.513431 1.491172 3.811966 2.868334 3.802124 5.723965 7.042356 2.513108 4.304047 6.338308 6.675594 0.000000 5.964829 3.124044 3.697460 4.224974 5.465643 4.658680 6.720789 2.514351 3.814525 1.491887 2.908103 3.801458 4.766495 5.510633 4.305001 2.511935 7.390514 7.487843 5.026343 0.000000 4.355206 4.053530 6.225161 3.808532 4.606704 2.422376 5.014993 5.932135 6.725235 6.068335 5.424607 7.672832 1.398014 2.800368 7.551322 6.981581 6.295141 4.543920 7.032147 5.691325 0.000000 5.221955 4.696929 6.389893 3.797234 4.668926 2.422190 4.515643 6.896639 7.921789 7.064619 5.970696 9.104733 2.799429 1.396887 8.963597 8.225207 5.450034 3.995897 8.137208 6.327481 2.422526 0.000000 7.949420 6.380552 6.600465 7.841586 8.390381 8.410209 9.889078 4.293618 3.797011 3.797370 5.768072 1.493534 7.937028 9.660163 2.508913 2.508680 10.676838 10.646406 5.021129 5.019656 8.823039 10.396873 0.000000 5.019481 5.982043 5.848815 4.654662 3.789826 5.145259 2.425792 7.845111 8.391191 8.829855 6.419649 10.589057 6.257959 4.918127 9.782326 10.159083 1.396862 2.799173 7.694723 8.649498 7.035039 5.875720 12.062694 0.000000 4.395627 5.876827 6.610211 4.545916 3.809878 4.365697 2.423972 8.035287 8.573871 8.923049 6.755949 10.620313 5.114838 4.054347 9.880327 10.184550 2.797278 1.397851 7.973926 8.734290 5.529905 4.565892 12.036647 2.420936 0.000000 5.237795 4.881940 6.881436 4.304259 5.145373 2.797125 5.213580 6.929266 7.848520 7.018938 6.241754 8.833858 2.423067 2.423810 8.748985 8.023103 6.350041 4.581533 8.134422 6.408023 1.397969 1.399438 10.019443 6.868860 5.284207 0.000000 5.218965 6.489879 6.783629 5.107307 4.302334 5.214371 2.801591 8.542786 9.093851 9.477159 7.164824 11.234925 6.173398 4.819854 10.455357 10.789323 2.423083 2.424290 8.422672 9.257074 6.708356 5.488675 12.688791 1.398915 1.398123 6.404244 0.000000 3.702327 2.095144 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4.367656 3.637380 4.879931 3.542030 6.139035 3.016909 4.343717 2.179671 3.206660 4.451098 3.182703 4.535270 4.888835 3.186657 7.088426 6.662124 5.522711 1.103485 3.975254 5.126776 5.663253 8.319382 7.959290 4.891675 8.707904 4.155991 5.175055 2.849804 5.169123 5.967686 3.335870 7.035190 6.255860 5.882123 5.512216 6.408541 1.766484 1.790891 0.000000 4.998360 4.875657 7.136932 4.729673 5.479628 3.443353 6.041657 6.730330 7.961863 6.334466 6.246803 8.418893 2.174329 3.916454 8.696296 7.285372 7.378305 5.589425 8.732738 5.313638 1.095759 3.439232 9.531642 8.182105 6.614999 2.179761 7.851346 5.567294 6.411029 2.511041 5.013100 9.676481 7.317736 7.932487 4.667743 9.123760 8.242873 9.644749 5.481762 5.698525 4.265917 0.000000 6.425180 5.728830 7.070924 4.708596 5.603640 3.446292 5.318672 7.887525 9.227878 7.804349 6.819608 10.271841 3.923751 2.176137 10.306374 9.088419 6.090446 4.764662 9.703416 6.629513 3.440815 1.095582 11.624111 6.341991 5.087964 2.180921 5.885324 4.725717 6.550655 5.017265 2.501514 11.315120 9.270455 6.769085 4.514209 9.591577 9.293123 10.790634 6.013802 7.133974 6.066761 4.347877 0.000000 8.569862 6.865275 7.218319 8.356067 8.901348 8.981502 10.410782 4.860085 4.350614 4.358069 6.328860 2.173704 8.609115 10.190926 3.074205 3.087978 11.070324 11.307994 5.500653 5.510148 9.527596 10.980568 1.107624 12.480393 12.689080 10.681222 13.232288 8.777759 8.520450 7.767864 10.642273 3.175531 3.203113 10.578551 11.014690 6.299404 6.082978 5.343282 6.410025 5.424941 5.921343 9.480842 11.949706 0.000000 9.229038 6.980471 7.196834 8.452180 9.246055 9.018842 10.714870 4.890116 4.623917 4.115437 6.362010 2.180352 8.772316 10.070459 3.428405 2.715746 11.301966 11.640697 5.934577 5.079062 9.628078 10.827313 1.104032 12.683332 12.984609 10.627012 13.468721 8.704265 8.894994 8.095750 10.445503 3.753029 2.499205 10.778759 11.401615 6.489795 6.686681 5.938709 5.851678 4.754389 5.751379 9.669483 11.706552 1.780821 0.000000 9.177227 7.201504 6.993515 8.652690 9.196448 9.472820 10.659310 4.890875 4.115706 4.625147 6.350553 2.180364 9.355195 10.598825 2.722405 3.422614 11.108457 11.712266 5.095963 5.923818 10.386569 11.522324 1.104133 12.501067 13.038150 11.428398 13.404500 8.868836 8.657013 8.612510 10.880485 2.517355 3.739739 10.468821 11.577608 5.682682 5.933055 4.804981 6.605411 5.893662 6.577241 10.503924 12.429435 1.780563 1.788604 0.000000 6.104182 6.765535 6.062314 5.515275 4.694300 6.204420 3.448763 8.358876 8.864086 9.398749 6.905328 11.149698 7.403744 5.988093 10.274910 10.728977 2.176753 3.923546 8.149489 9.333066 8.259096 7.018730 12.646275 1.095598 3.440778 8.092621 2.180422 5.042458 4.698889 7.823401 5.253896 10.793993 11.556601 2.505358 5.018000 7.635194 7.491773 8.974007 8.676132 10.360106 9.116777 9.224598 7.167292 13.067779 13.225520 12.956690 0.000000 5.194371 6.787585 7.552167 5.387099 4.741402 5.047894 3.442742 9.078841 9.953256 9.703614 7.715295 11.793080 5.651919 4.671097 11.266091 11.057890 3.917089 2.173179 9.709899 9.201343 5.882329 4.946589 13.252943 3.439296 1.095667 5.556056 2.179921 5.585799 5.567054 6.257809 4.600727 11.993709 11.648838 5.013961 2.506069 9.620099 8.868665 10.634852 8.762338 10.115166 8.528957 6.626056 5.088517 13.423601 13.738525 13.868888 4.347596 0.000000 6.432083 6.076091 8.010208 5.451251 6.320084 3.934904 6.390287 8.151476 9.502277 7.799153 7.389042 10.137205 3.445342 3.441881 10.382668 8.897162 7.522431 5.688811 10.190612 6.547827 2.182329 2.180728 11.336816 7.983157 6.289128 1.095883 7.432302 5.921181 7.346428 4.352537 4.345625 11.412572 8.903030 8.220075 4.965706 10.344372 9.737343 11.208942 6.316672 6.878823 5.711945 2.513180 2.514916 11.457841 11.376394 12.275184 8.957460 6.105093 0.000000 6.443877 7.652440 7.660377 6.214252 5.449190 6.342679 3.935645 9.680404 10.392994 10.523555 8.210023 12.507089 7.324280 5.865457 11.789898 11.905507 3.442156 3.444208 9.879074 10.188304 7.810005 6.461400 14.012009 2.180445 2.182290 7.421215 1.095808 6.009006 5.906122 7.907958 5.327864 12.417163 12.615814 4.347679 4.349892 9.541636 9.107721 10.761892 9.579608 11.163094 9.740796 8.698439 6.437018 14.323377 14.541309 14.474361 2.514092 2.513177 8.070406 0.000000 0.3003247 0.1044250 0.0870796 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= 307 307 308 308 309 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 18794 LenP2D= 56931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.56D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1536.85722528210 -1536.94907021519 -0.091844933091 -1537.17490271606 -0.225832500868 -1536.11625070589 1.058652010172 -1537.23596775309 -1.119717047197 -1537.33698706858 -0.101019315489 -1537.34169967144 -0.004712602860 -1537.34232224594 -0.000622574500 -1537.34245491105 -0.000132665109 -1537.34246398227 -0.000009071220 -1537.34238563894 0.000078343323 -1537.34241098338 -0.000025344441 -1537.34240917009 0.000001813291 -1537.34241122700 -0.000002056911 -1537.34241128991 -0.000000062901 -1537.34241129243 -0.000000002521 -1537.34241129252 -0.000000000090 -1537.34241129262 -0.000000000105 -1537.34241129 18 1.531918138934e+03 -8.758682771187e+03 3.110283851040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -1.90388365e-01 -5.47368041e-01 -2.30916718e-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 17 8 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 1 1 1 0.011521730 -0.007217898 0.040328581 0.009345009 -0.015616489 0.003743973 -0.013229026 0.062444606 -0.027335778 0.001891164 -0.002202121 -0.007954454 -0.001261295 0.025020750 -0.024427164 -0.001988240 0.009010814 -0.008333051 0.005576218 0.003752943 -0.001244057 0.011732174 0.001685831 0.002490859 -0.001184498 0.004084033 0.000265856 -0.002581005 -0.002692047 -0.002405641 0.008976775 -0.044728968 0.017779117 0.007916660 -0.000090028 0.000641643 0.009176767 0.000424428 0.007475782 -0.000989315 0.003025371 -0.003122695 -0.000703124 -0.002007929 -0.002196069 -0.001272795 0.001872299 0.002417357 0.004567739 0.003304652 -0.002353283 -0.000997577 -0.008271627 0.003559980 -0.009177162 0.010766058 0.007840242 -0.008689472 -0.007942236 -0.010693197 0.004032444 -0.004864680 0.006464078 -0.008406688 -0.003206254 -0.005953802 0.011887229 -0.003285545 0.003298712 -0.005135967 0.008061985 -0.005827814 -0.004098951 -0.007349384 0.004349564 -0.005135013 -0.009601539 0.000245136 -0.010362468 0.002508875 -0.001394328 -0.004150239 -0.000393696 0.007019349 -0.008286357 -0.013125039 -0.000283993 -0.000248131 -0.001039250 -0.001521336 -0.001241860 0.003399397 -0.003124293 0.002365696 0.002751539 0.004677844 0.002919161 -0.003797213 -0.003702006 0.003784619 0.002790039 -0.001132639 0.000820911 0.000024922 0.001515498 -0.001236253 0.001491485 -0.001024894 -0.002264748 -0.000490360 0.000399835 0.004110763 -0.000126057 0.002168249 -0.001346941 0.002752109 -0.003657485 0.004201266 -0.001734893 -0.000259186 -0.000575166 0.000292980 -0.000314588 0.001846775 -0.003172819 0.002949496 -0.003741199 -0.001371970 -0.002912820 0.001321969 -0.003582768 0.002905997 0.001180698 -0.001672619 -0.003550045 0.000741067 0.003094027 0.002503702 -0.001787137 0.003863716 -0.002045546 -0.002872136 -0.002985175 0.001772367 -0.001987412 -0.004803407 0.000140206 -0.004966660 0.000949158 -0.000183259 0.062444606 0.009469666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1537.36383979390 -1537.36387179078 -0.000031996873 -1537.36387146093 0.000000329849 -1537.36387192692 -0.000000465988 -1537.36387195128 -0.000000024366 -1537.36387195972 -0.000000008440 -1537.36387196052 -0.000000000799 -1537.36387196059 -0.000000000073 -1537.36387196054 0.000000000058 -1537.36387196 9 1.530467307136e+03 -8.629651462608e+03 3.046729379537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97439 1.01122 1.08301 0.92897 1.80244 1.79849 1.78640 0.22762 0.22793 0.22921 0.91618 0.86578 0.70854 0.96749 0.88302 0.67315 1.13243 0.85920 0.94962 0.92585 0.99082 1.17400 1.24299 0.20684 0.34080 0.44778 1.13252 0.85915 0.97146 0.87572 1.27227 1.08207 1.02498 0.40164 0.26498 0.36789 1.17446 0.81387 0.74171 0.63189 0.68530 0.93557 0.92412 0.01330 0.07029 0.13675 1.17451 0.81378 0.71815 0.90427 0.92563 0.89368 0.72192 0.15662 0.27171 0.08228 1.17436 0.81392 0.75273 0.41822 0.85053 0.88440 0.86272 0.01693 -0.17627 -0.06367 1.17438 0.81394 0.75321 0.38125 0.88371 0.90612 0.80162 -0.24677 -0.20589 0.16788 1.17428 0.81381 0.74280 0.51560 0.86593 0.90514 0.85440 -0.00411 -0.03989 0.15795 1.17444 0.81381 0.75844 0.40927 0.91101 0.86920 0.78066 -0.09480 -0.08649 0.10662 1.17444 0.81383 0.75936 0.40452 0.91511 0.86276 0.78303 -0.08199 -0.11923 0.10335 1.17462 0.81367 0.79828 0.32870 0.90362 0.80365 0.73449 0.05820 0.06881 0.17969 1.17445 0.81399 0.76215 0.37249 0.89685 0.88678 0.78115 -0.11728 -0.15955 0.09068 1.17439 0.81396 0.75403 0.56361 0.84625 0.90590 0.85693 0.21730 0.01301 0.22957 1.17439 0.81400 0.75306 0.55936 0.83203 0.92805 0.85132 0.16900 0.15808 0.19264 1.17436 0.81396 0.74822 0.57556 0.90962 0.89556 0.81881 0.19603 0.22838 0.25948 1.17436 0.81396 0.74807 0.57362 0.90836 0.89493 0.82042 0.17841 0.25087 0.25336 1.17440 0.81402 0.75207 0.56996 0.93090 0.89955 0.77900 0.14767 0.14085 0.23447 1.17439 0.81399 0.75519 0.54953 0.91393 0.92062 0.77482 -0.00572 0.21290 0.22754 1.17418 0.81428 0.72232 0.73827 0.93146 0.88032 0.92445 0.23220 0.18020 0.22390 1.17418 0.81424 0.72193 0.74737 0.92924 0.89503 0.91061 0.20302 0.20169 0.21428 1.17441 0.81412 0.75473 0.52750 0.82906 0.92615 0.85048 0.12326 0.11033 0.12558 1.17441 0.81415 0.75488 0.52242 0.84029 0.90575 0.85969 0.20719 -0.02580 0.17650 1.17419 0.81432 0.72351 0.73168 0.87336 0.93263 0.92722 0.15584 0.24572 0.23560 1.17442 0.81415 0.75556 0.52004 0.91035 0.91734 0.77675 -0.02591 0.14534 0.23307 1.17441 0.81414 0.75578 0.52617 0.92826 0.90434 0.77281 0.07936 0.06003 0.21579 1.17443 0.81416 0.75579 0.53789 0.82913 0.92801 0.84273 0.14515 0.12118 0.09039 1.17443 0.81416 0.75612 0.53797 0.93588 0.89404 0.76969 0.12880 0.01125 0.21728 0.50806 0.22641 0.51047 0.15491 0.51248 0.21624 0.51580 0.24265 0.51657 0.24354 0.51662 0.24483 0.51470 0.23884 0.51267 0.22010 0.50490 0.23216 0.50756 0.26160 0.51313 0.26436 0.50884 0.26552 0.51292 0.26607 0.50669 0.22511 0.51594 0.25549 0.51591 0.25576 0.50614 0.25537 0.51010 0.26343 0.50991 0.26319 0.51564 0.25538 0.51565 0.25522 0.51579 0.25494 0.51565 0.25400 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 Cl O 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 H H H -0.051684 -0.270344 -0.252683 -0.127254 -0.662559 0.466141 0.570559 0.014082 0.357840 0.384833 0.136271 0.498290 -0.374939 -0.431937 -0.619975 -0.616342 -0.442883 -0.337198 -0.821563 -0.811585 -0.235631 -0.229476 -0.814060 -0.221118 -0.231073 -0.238859 -0.239624 0.265531 0.334622 0.271284 0.241546 0.239888 0.238552 0.246466 0.267232 0.262937 0.230847 0.222512 0.225643 0.221008 0.268196 0.228577 0.228333 0.238495 0.226476 0.226902 0.228985 0.229133 0.229267 0.230341 0.00000 4.36040958e-02 -4.30390433e-01 -5.16156966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1108 -1.0939 -1.3119 1.7118 -135.4662 -153.6047 -171.1808 -1.3084 10.0744 2.8894 17.9510 -0.1875 -17.7635 -1.3084 10.0744 2.8894 50.5951 -7.5598 -86.0427 -19.5381 7.3379 -24.4479 12.0050 -3.8937 -16.7730 20.0826 -10807.7573 -3259.6515 -1341.1556 -246.9922 150.6364 -94.7669 -386.3796 4.1906 -399.1017 -2431.1767 -2322.9512 -819.2802 -65.4939 73.0319 2.0125 0 -1537.363872 5.709E-9 2.203E-5 13.3461412,-0.1393863,-13.206755,-0.9727334,7.4900785,2.1482161 C01 [X(C24H23Cl1O2)] 0.0436041 -0.4303904 -0.516157 @ -0.000003931 0.000024814 -0.000028894 -0.000072979 -0.000047984 0.000037416 -0.000022935 0.000020633 -0.000012582 0.000017619 -0.000095841 -0.000078942 -0.000049101 0.000003732 0.000056718 0.000000483 0.000046917 0.000004688 0.000032993 0.000004343 0.000015430 -0.000006704 -0.000047938 -0.000040221 -0.000019648 0.000013564 0.000000158 -0.000000021 0.000013482 0.000022526 0.000111434 0.000048244 0.000012200 -0.000021030 -0.000010295 -0.000011420 -0.000005507 -0.000023522 0.000004606 -0.000014184 -0.000011783 0.000001367 0.000001605 -0.000011657 -0.000003702 0.000011136 0.000015989 0.000006372 0.000001913 -0.000002529 -0.000009204 -0.000007341 0.000001730 -0.000008515 -0.000010692 0.000025557 0.000030930 -0.000024113 0.000023266 -0.000064510 -0.000002783 0.000004250 0.000001802 0.000005413 0.000001533 0.000011250 0.000030286 -0.000007323 0.000004961 -0.000007850 -0.000011473 0.000002610 0.000009204 0.000004362 -0.000004035 0.000008604 0.000010614 0.000011756 0.000011261 0.000009170 -0.000000867 -0.000004076 0.000008915 0.000008982 0.000013398 0.000010064 0.000001142 -0.000003245 0.000008738 0.000000301 0.000007331 -0.000003430 0.000005845 0.000000501 -0.000000702 -0.000000619 -0.000003919 0.000000192 -0.000004310 -0.000003305 -0.000002607 -0.000004471 0.000003387 0.000004107 0.000002532 0.000008839 -0.000004389 -0.000011670 0.000007965 -0.000001823 -0.000018050 0.000004988 -0.000007187 -0.000018270 0.000016327 -0.000006477 0.000024440 -0.000002522 -0.000011405 0.000024957 0.000002978 -0.000007375 0.000018925 -0.000002169 0.000003932 0.000002750 0.000000549 -0.000005144 0.000008916 -0.000008385 0.000009941 -0.000004892 -0.000009730 -0.000000209 0.000006747 -0.000008269 -0.000001759 -0.000006810 0.000004448 -0.000001930 -0.000003293 0.000000523 0.000007072 0.000000534 -0.000002417 0.000002719 0.000007513 0.000003668 -0.000003095 -0.000003104 355.70859999999976 AuxInfo=1/0/N:23,19,20,27,26,24,25,21,22,17,18,13,14,15,16,12,9,10,7,6,8,5,4,11,1,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,26.1/rA:50ClOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;;s8;s8;s2s3s8;;s6;s6;s9s12;s10s12;s7;s7;s9;s10;s13;s14;s12;s17;s18;s21s22;s24s25;s4;s5;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000281026 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H23ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.70859999999976 0 1 AuxInfo=1/0/N:23,19,20,27,26,24,25,21,22,17,18,13,14,15,16,12,9,10,7,6,8,5,4,11,1,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,26.1/rA:50ClOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;;s8;s8;s2s3s8;;s6;s6;s9s12;s10s12;s7;s7;s9;s10;s13;s14;s12;s17;s18;s21s22;s24s25;s4;s5;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27329.inp" -scrdir="/scratch/" chk=000281026-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 000281026 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 35 16 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 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 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 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 (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| 0.000138 0.000048 0.070341 0.024485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.569464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2515.0909041698 324 752 324 100 100 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.70859999999976 AuxInfo=1/0/N:23,19,20,27,26,24,25,21,22,17,18,13,14,15,16,12,9,10,7,6,8,5,4,11,1,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,26.1/rA:50ClOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;;s8;s8;s2s3s8;;s6;s6;s9s12;s10s12;s7;s7;s9;s10;s13;s14;s12;s17;s18;s21s22;s24s25;s4;s5;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.165317 0.000000 4.413702 2.326632 0.000000 2.853925 1.494879 2.748061 0.000000 1.906609 2.491267 3.128740 1.557551 0.000000 3.372864 2.421890 4.161906 1.516520 2.627858 0.000000 2.831791 3.858417 4.206080 2.570026 1.514868 3.197400 0.000000 4.917940 2.406213 2.457390 3.788724 4.467857 4.772334 5.890663 0.000000 5.525378 3.599226 3.034934 4.883265 5.220793 6.019944 6.629917 1.432547 0.000000 5.655582 2.937738 3.632539 4.371235 5.346741 4.961333 6.757211 1.431603 2.487137 0.000000 4.021659 1.405585 1.259235 2.468487 3.148105 3.683505 4.486225 1.493075 2.509312 2.549728 0.000000 7.226627 5.070716 5.169485 6.541354 7.190290 7.300982 8.663958 2.851530 2.474664 2.477956 4.344000 0.000000 3.385048 2.855442 5.028777 2.557458 3.426055 1.417969 4.162347 5.012458 6.253874 4.950796 4.254845 7.190061 0.000000 4.542107 3.637161 4.975060 2.533320 3.536987 1.416364 3.564825 5.884157 7.165254 6.014630 4.722350 8.435362 2.446157 0.000000 6.653805 4.760832 4.407985 6.145764 6.547591 7.149229 7.990571 2.447334 1.413239 2.837258 3.801786 1.415387 7.208631 8.316240 0.000000 6.770373 4.298710 4.825491 5.760568 6.651433 6.310852 8.098576 2.444915 2.832341 1.414845 3.827154 1.414788 6.149689 7.375470 2.427209 0.000000 4.022485 4.686038 4.318262 3.468447 2.518316 4.308310 1.418962 6.412184 7.003190 7.422249 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5.967527 5.030340 6.915274 1.768955 0.000000 6.223502 5.167966 4.012589 6.165751 5.999531 7.503649 7.241268 3.487175 2.167304 4.652846 4.036009 4.013015 7.841937 8.641076 2.598586 4.825793 7.347215 8.506013 1.103007 6.048932 9.211138 9.902541 4.983095 8.673004 9.669980 10.159948 9.749706 6.277837 5.085095 7.178631 8.663022 2.301571 5.899488 6.549205 8.685445 1.794109 1.786542 0.000000 5.822108 2.743619 3.710407 3.648059 5.064633 3.830043 6.191321 2.859630 4.228604 2.190636 2.866821 4.565052 4.086543 4.484279 4.891841 3.335209 6.846654 6.905242 5.336181 1.104470 4.920832 5.260604 5.852920 8.029585 8.080620 5.455864 8.587674 3.669507 5.199786 4.081972 4.775558 5.970348 3.574768 6.638964 6.751226 5.376857 5.538342 6.291339 0.000000 6.748423 3.953308 5.143889 5.084897 6.407731 5.072049 7.650934 3.484223 4.644022 2.167085 4.105638 4.006382 4.860010 5.826151 4.819262 2.595793 8.439310 8.267769 6.031961 1.103476 5.462524 6.341827 4.977546 9.662161 9.513448 6.180678 10.152563 5.326027 6.551537 4.627175 6.311124 5.891717 2.300255 8.251560 7.942101 6.304238 6.333073 6.811058 1.786761 0.000000 5.045587 2.548613 4.367656 3.637381 4.879931 3.542030 6.139035 3.016908 4.343716 2.179670 3.206659 4.451098 3.182703 4.535271 4.888835 3.186657 7.088425 6.662124 5.522711 1.103485 3.975254 5.126776 5.663253 8.319382 7.959290 4.891675 8.707904 4.155991 5.175055 2.849804 5.169123 5.967686 3.335869 7.035190 6.255861 5.882123 5.512216 6.408540 1.766483 1.790890 0.000000 4.998360 4.875657 7.136932 4.729673 5.479628 3.443353 6.041657 6.730330 7.961863 6.334467 6.246803 8.418893 2.174330 3.916455 8.696296 7.285372 7.378305 5.589425 8.732738 5.313638 1.095759 3.439232 9.531642 8.182105 6.614998 2.179761 7.851346 5.567294 6.411029 2.511041 5.013100 9.676481 7.317736 7.932487 4.667743 9.123760 8.242874 9.644749 5.481762 5.698525 4.265918 0.000000 6.425180 5.728830 7.070924 4.708595 5.603640 3.446292 5.318672 7.887525 9.227877 7.804348 6.819607 10.271841 3.923752 2.176136 10.306374 9.088419 6.090446 4.764662 9.703416 6.629512 3.440815 1.095582 11.624111 6.341990 5.087964 2.180922 5.885324 4.725716 6.550655 5.017265 2.501513 11.315119 9.270454 6.769085 4.514208 9.591576 9.293123 10.790633 6.013801 7.133974 6.066761 4.347877 0.000000 8.569862 6.865275 7.218319 8.356068 8.901348 8.981502 10.410782 4.860086 4.350615 4.358069 6.328860 2.173704 8.609115 10.190926 3.074206 3.087978 11.070323 11.307993 5.500654 5.510148 9.527596 10.980568 1.107624 12.480393 12.689080 10.681221 13.232288 8.777760 8.520450 7.767864 10.642274 3.175531 3.203113 10.578552 11.014691 6.299404 6.082978 5.343282 6.410025 5.424941 5.921343 9.480843 11.949706 0.000000 9.229038 6.980470 7.196834 8.452180 9.246055 9.018842 10.714869 4.890116 4.623917 4.115437 6.362010 2.180352 8.772316 10.070459 3.428404 2.715745 11.301965 11.640696 5.934577 5.079062 9.628077 10.827313 1.104032 12.683332 12.984609 10.627012 13.468721 8.704265 8.894994 8.095750 10.445503 3.753029 2.499206 10.778759 11.401615 6.489795 6.686680 5.938709 5.851678 4.754389 5.751379 9.669483 11.706552 1.780821 0.000000 9.177228 7.201504 6.993515 8.652691 9.196448 9.472820 10.659309 4.890876 4.115706 4.625147 6.350553 2.180364 9.355194 10.598826 2.722405 3.422614 11.108457 11.712265 5.095964 5.923818 10.386569 11.522324 1.104133 12.501066 13.038150 11.428397 13.404500 8.868836 8.657013 8.612510 10.880486 2.517356 3.739739 10.468822 11.577609 5.682683 5.933055 4.804981 6.605411 5.893662 6.577241 10.503925 12.429434 1.780564 1.788603 0.000000 6.104183 6.765535 6.062314 5.515274 4.694300 6.204420 3.448764 8.358876 8.864086 9.398749 6.905328 11.149698 7.403744 5.988093 10.274910 10.728976 2.176753 3.923546 8.149488 9.333066 8.259096 7.018730 12.646274 1.095598 3.440778 8.092622 2.180422 5.042458 4.698889 7.823400 5.253897 10.793992 11.556601 2.505358 5.018000 7.635193 7.491773 8.974006 8.676132 10.360106 9.116777 9.224598 7.167292 13.067779 13.225520 12.956690 0.000000 5.194372 6.787586 7.552168 5.387099 4.741402 5.047894 3.442742 9.078841 9.953256 9.703614 7.715295 11.793080 5.651919 4.671097 11.266092 11.057890 3.917090 2.173180 9.709899 9.201343 5.882329 4.946589 13.252943 3.439297 1.095668 5.556056 2.179922 5.585799 5.567054 6.257809 4.600727 11.993709 11.648838 5.013961 2.506069 9.620099 8.868666 10.634852 8.762338 10.115166 8.528957 6.626056 5.088517 13.423602 13.738525 13.868888 4.347596 0.000000 6.432082 6.076092 8.010208 5.451251 6.320085 3.934904 6.390286 8.151476 9.502277 7.799153 7.389042 10.137205 3.445343 3.441882 10.382668 8.897163 7.522431 5.688811 10.190612 6.547827 2.182330 2.180728 11.336817 7.983156 6.289128 1.095883 7.432302 5.921181 7.346428 4.352537 4.345625 11.412572 8.903030 8.220075 4.965706 10.344372 9.737343 11.208942 6.316673 6.878823 5.711945 2.513180 2.514916 11.457842 11.376394 12.275184 8.957460 6.105092 0.000000 6.443878 7.652440 7.660378 6.214252 5.449191 6.342679 3.935646 9.680404 10.392994 10.523556 8.210024 12.507090 7.324281 5.865457 11.789898 11.905507 3.442157 3.444208 9.879074 10.188304 7.810006 6.461401 14.012009 2.180446 2.182291 7.421216 1.095808 6.009006 5.906123 7.907959 5.327864 12.417163 12.615815 4.347679 4.349892 9.541636 9.107722 10.761892 9.579609 11.163094 9.740797 8.698439 6.437019 14.323378 14.541310 14.474362 2.514092 2.513177 8.070406 0.000000 C24H23ClO2 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 0 355.70859999999976 AuxInfo=1/0/N:23,19,20,27,26,24,25,21,22,17,18,13,14,15,16,12,9,10,7,6,8,5,4,11,1,3,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,26.1/rA:50ClOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;;s8;s8;s2s3s8;;s6;s6;s9s12;s10s12;s7;s7;s9;s10;s13;s14;s12;s17;s18;s21s22;s24s25;s4;s5;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3003247 0.1044250 0.0870796 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= 22578 NPrTT= 114161 LenC2= 18794 LenP2D= 56931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.56D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1536.90509648843 -1536.93527078516 -0.030174296726 -1537.14282927453 -0.207558489370 -1536.44659195309 0.696237321441 -1537.30670943648 -0.860117483390 -1537.35667842721 -0.049968990732 -1537.36334719018 -0.006668762969 -1537.36368646484 -0.000339274659 -1537.36375765979 -0.000071194949 -1537.36376627387 -0.000008614082 -1537.36377860993 -0.000012336061 -1537.36379706193 -0.000018452006 -1537.36379061502 0.000006446915 -1537.36379760032 -0.000006985297 -1537.36379793548 -0.000000335167 -1537.36379793843 -0.000000002944 -1537.36379793879 -0.000000000365 -1537.36379793880 -0.000000000011 -1537.36379793875 0.000000000049 -1537.36379794 19 1.530467732865e+03 -8.629652350533e+03 3.046729915559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 5.96D+02 1.17D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.62D+02 2.23D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 5.72D-01 5.47D-02. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.93D-04 9.90D-04. 106 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 3.50D-08 1.35D-05. 11 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 4.63D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.89D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 720 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.909 7.287 278.999 -37.092 21.933 186.885 576.058 20.335 535.015 -95.615 83.909 379.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9848.500S 2018-03-24T05:19:28.000+01:00 -100.68171 -18.80715 -18.76231 -10.03088 -9.97974 -9.97027 -9.92599 -9.92386 -9.92342 -9.92153 -9.92014 -9.91918 -9.91366 -9.91257 -9.91226 -9.91124 -9.91090 -9.91079 -9.91026 -9.90929 -9.90903 -9.90666 -9.89981 -9.89979 -9.89526 -9.88603 -9.88538 -9.16049 -6.98610 -6.97270 -6.97256 -1.00945 -0.93128 -0.79985 -0.78854 -0.78135 -0.76192 -0.72219 -0.71105 -0.70794 -0.69101 -0.67978 -0.67769 -0.65688 -0.63492 -0.63246 -0.61184 -0.59433 -0.55851 -0.55180 -0.54686 -0.53620 -0.52325 -0.51702 -0.49785 -0.47354 -0.46985 -0.45886 -0.43910 -0.43484 -0.42327 -0.41149 -0.41113 -0.40474 -0.39710 -0.39324 -0.38601 -0.38285 -0.37826 -0.37635 -0.37439 -0.37269 -0.36951 -0.36102 -0.35941 -0.35898 -0.35118 -0.34816 -0.34247 -0.32880 -0.32419 -0.32167 -0.31841 -0.31114 -0.30854 -0.30439 -0.30316 -0.29744 -0.29419 -0.29211 -0.26498 -0.25305 -0.24947 -0.23516 -0.23390 -0.22666 -0.22572 -0.22290 -0.21515 -0.21481 -0.07683 -0.05922 -0.04815 -0.04359 -0.03812 -0.03324 -0.01394 -0.01085 0.05787 0.07776 0.08584 0.08909 0.09204 0.09579 0.09712 0.10129 0.10347 0.11249 0.11473 0.12695 0.12873 0.12973 0.13502 0.13941 0.13979 0.14116 0.14682 0.15086 0.15456 0.15777 0.15920 0.16176 0.16599 0.16981 0.17491 0.17663 0.17902 0.18188 0.18507 0.19213 0.20538 0.20683 0.21296 0.21872 0.22872 0.23359 0.24190 0.24351 0.24573 0.25482 0.25780 0.25842 0.26140 0.26413 0.27135 0.27401 0.27592 0.27665 0.28368 0.29067 0.29586 0.29959 0.30628 0.31415 0.31858 0.32151 0.32372 0.33079 0.33992 0.34195 0.34689 0.35122 0.35637 0.35746 0.36114 0.36220 0.36860 0.37178 0.37663 0.38428 0.38514 0.38892 0.39147 0.39347 0.39585 0.40001 0.40369 0.40564 0.41558 0.41755 0.42600 0.42742 0.43092 0.43406 0.44430 0.44727 0.45159 0.45530 0.45793 0.46907 0.47147 0.47536 0.48529 0.48929 0.49587 0.50209 0.51012 0.51967 0.52630 0.54126 0.55156 0.56601 0.57173 0.58255 0.58824 0.59477 0.60667 0.61158 0.61357 0.61911 0.62367 0.63563 0.64321 0.65028 0.65635 0.66802 0.67757 0.68994 0.70234 0.70953 0.71577 0.72366 0.72786 0.75337 0.75822 0.77392 0.78158 0.79553 0.81510 0.83060 0.84641 0.85762 0.87834 0.89139 0.89620 0.90874 0.91335 0.92024 0.92389 0.93001 0.93340 0.94800 0.96415 0.97635 0.99340 1.00496 1.01725 1.03290 1.03829 1.04084 1.05732 1.06842 1.06945 1.08179 1.09414 1.10362 1.11336 1.12152 1.12909 1.14841 1.15364 1.16186 1.17626 1.17890 1.19786 1.21549 1.23161 1.24160 1.25834 1.26616 1.28546 1.30391 1.31274 1.32280 1.35541 1.36273 1.38654 1.40175 1.42740 1.49977 1.52467 1.72684 1.78473 5.94276 5.94756 5.95645 8.77332 22.28158 22.32031 22.36063 22.50720 22.51961 22.54174 22.55232 22.55909 22.58996 22.60714 22.61057 22.63694 22.64018 22.64286 22.64951 22.65926 22.67373 22.68728 22.69960 22.70650 22.72404 22.77595 22.77988 22.81226 41.53465 41.56713 217.65929 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 Cl O 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 H H H -0.051788 -0.270336 -0.252750 -0.127693 -0.662165 0.466042 0.570517 0.014364 0.358027 0.384727 0.136420 0.498524 -0.374865 -0.431875 -0.620218 -0.616445 -0.442906 -0.337111 -0.821634 -0.811665 -0.235573 -0.229442 -0.814160 -0.221080 -0.231086 -0.238844 -0.239621 0.265544 0.334533 0.271287 0.241525 0.239941 0.238561 0.246458 0.267186 0.262919 0.230836 0.222519 0.225653 0.221000 0.268204 0.228560 0.228333 0.238494 0.226483 0.226908 0.228959 0.229133 0.229266 0.230339 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 26 27 Cl O 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 -0.051788 -0.270336 -0.252750 0.137851 -0.327632 0.466042 0.570517 0.014364 0.358027 0.384727 0.136420 0.498524 -0.103578 -0.190350 -0.380277 -0.377884 -0.196448 -0.069924 -0.105361 -0.096809 -0.007013 -0.001109 -0.122275 0.007878 -0.001953 -0.009579 -0.009282 0.00000 -2.29222200e-02 5.63623422e-01 -3.68077420e-01 3.55909183e+02 7.28696111e+00 2.78999333e+02 -3.70919033e+01 2.19325436e+01 1.86885316e+02 -15.3119 -7.5469 -4.9400 -0.0025 -0.0015 -0.0013 9.7668 14.2309 15.5377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2006 13.8074 14.7030 22.0492 25.6723 39.6771 54.6395 59.8562 69.4348 88.0555 105.3702 132.9982 146.4863 157.0676 167.1870 175.8021 192.4075 199.0394 218.4670 229.3489 236.6648 269.6270 293.9976 298.3582 313.1072 327.1537 371.9745 402.2734 405.7052 415.7235 477.1815 500.4741 508.5999 526.2499 527.8133 553.3840 558.0537 571.8631 593.3708 604.9525 614.6859 619.2267 628.8412 695.1055 700.1758 702.1910 707.5346 749.5594 769.6633 773.0360 793.9805 834.4226 853.6786 854.5775 858.5248 869.0233 899.1336 906.8802 923.5294 935.4724 941.3292 956.9403 979.5233 980.4826 987.9014 990.2803 994.8465 998.1314 1001.0903 1016.3682 1018.5383 1021.6185 1027.4779 1031.3176 1041.8349 1046.4034 1047.6129 1052.2209 1082.2647 1084.2763 1167.1353 1173.3460 1173.5464 1189.4298 1190.7521 1202.5489 1204.4952 1207.3509 1227.7344 1256.6621 1259.5535 1305.4112 1313.1936 1317.0364 1332.4126 1350.2729 1359.3558 1384.2717 1386.3916 1396.1104 1399.3910 1402.4455 1414.8846 1436.4986 1439.7672 1440.9240 1461.7404 1464.9236 1471.3616 1473.2013 1479.2179 1481.8392 1485.6492 1488.6654 1572.0362 1590.9499 1592.1660 1602.0846 1611.2483 1615.4267 1617.3996 2975.6861 2987.9434 2991.0707 2997.6627 3057.4452 3071.1883 3077.3687 3087.0109 3088.2650 3092.8740 3094.1400 3119.7189 3121.4355 3122.1228 3123.6213 3129.5803 3130.1622 3143.0163 3143.5944 3155.7851 3159.6449 3167.6059 3173.5410 2.9731 2.2460 1.7103 4.3304 4.3157 4.3926 4.6084 4.9683 6.2415 7.4371 5.5788 1.7176 1.5008 1.3667 3.7279 3.3562 7.3691 4.6824 2.7889 4.8224 4.6339 2.8341 4.7557 6.0459 6.8222 3.1151 5.4535 2.8373 2.8255 4.4930 4.4456 3.4269 3.8858 4.7885 3.0534 4.5367 4.4019 4.6584 4.4954 5.0971 6.0276 5.7170 5.8652 4.6869 3.4709 1.9371 1.8653 2.3577 2.9953 3.1769 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