Gaussian 09 GINC-KIMIK2027 CBGUSER 000166584 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 333.74939999999975 0 1 AuxInfo=1/0/N:22,24,18,20,23,19,6,7,9,10,11,17,8,4,5,21,14,12,13,16,15,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ClSNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s3s7;s5;s11;s12;s12;s2s13;s2s14;s13;s14;s15;s16;s1s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17677.inp" -scrdir="/scratch/" chk=000166584.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000166584 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 35 32 14 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 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 (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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 21 15 16 8 9 10 5 6 7 25 8 11 26 9 27 28 10 29 30 31 32 33 34 35 36 12 37 13 14 15 17 16 18 19 20 21 38 22 39 23 40 24 41 23 24 42 43 44 1.721 1.79 1.79 1.4816 1.4791 1.4785 1.5523 1.5393 1.539 1.0951 1.5525 1.4864 1.0806 1.5371 1.0964 1.0964 1.5369 1.0949 1.0976 1.0991 1.0982 1.0974 1.0972 1.0973 1.0971 1.3471 1.0873 1.4877 1.4877 1.4079 1.406 1.4078 1.4061 1.403 1.4031 1.3957 1.0885 1.3956 1.0861 1.3937 1.0878 1.3938 1.0879 1.3905 1.3905 1.0861 1.0869 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 9 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 9 9 27 4 4 4 10 10 29 3 3 3 5 5 31 3 3 3 6 6 33 3 3 3 7 7 35 5 5 12 11 11 13 12 12 15 12 12 16 2 2 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 1 1 17 18 18 24 19 19 21 20 20 22 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 9 10 10 6 7 25 7 25 25 8 11 26 11 26 26 9 27 28 27 28 28 10 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 37 13 14 14 15 17 17 16 18 18 13 19 19 14 20 20 21 38 38 22 39 39 23 40 40 24 41 41 17 23 23 24 42 42 21 43 43 22 44 44 101.8461 108.4375 109.1395 108.8503 109.2775 107.5504 111.8792 107.0013 110.4615 110.5071 108.0197 113.2213 107.3857 112.32 98.0094 116.6047 109.3951 109.919 110.2355 110.0641 109.9192 107.2855 109.3008 112.0965 109.219 110.7698 109.3253 106.0476 112.1734 109.1818 108.702 110.5878 111.2216 104.6815 111.7883 109.6724 109.8354 109.9868 109.8954 105.4701 111.8311 109.5886 109.8088 109.9989 109.8989 105.5219 123.7145 116.4216 119.6827 119.0788 119.0921 121.5472 119.3436 121.8786 118.7377 119.3412 121.8782 118.741 122.3446 117.7306 119.9208 122.3502 117.7225 119.9232 120.8617 120.2473 118.8869 120.8602 122.5676 115.8681 120.5055 120.8718 118.6218 120.5007 120.893 118.6048 119.9889 119.9779 120.0328 120.0355 119.9662 119.9608 119.9139 119.1969 120.8879 119.9118 120.01 120.0719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 16 16 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 7 7 7 25 25 25 5 5 5 7 7 7 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 26 26 26 4 4 8 8 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 37 37 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 2 2 13 13 2 2 14 14 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 17 17 18 18 42 42 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 13 19 14 20 5 31 32 5 31 32 6 33 34 6 33 34 7 35 36 7 35 36 8 11 26 8 11 26 8 11 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 31 32 3 31 32 3 31 32 12 37 12 37 12 37 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 13 14 13 14 15 17 15 17 16 18 16 18 2 19 2 19 21 38 21 38 2 20 2 20 22 39 22 39 23 40 23 40 24 41 24 41 1 23 1 23 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 -25.6139 155.1168 25.6112 -155.1235 -63.8492 59.0952 172.7401 54.5888 177.5332 -68.8219 57.2023 179.4665 -65.0598 -61.4189 60.8454 176.3191 -62.2988 59.9511 175.4243 55.8806 178.1305 -66.3963 53.2742 178.3137 -51.5225 -62.5429 62.4966 -167.3397 175.9267 -59.0338 71.1299 -59.937 61.0225 179.0835 56.2304 177.1899 -64.7491 176.5675 -62.473 55.5879 55.7699 -67.4392 175.3356 -61.5389 175.252 58.0268 178.1532 54.944 -62.2811 7.2389 -114.9086 129.2238 -118.3348 119.5177 3.6501 118.5285 -3.619 -119.4866 118.7577 -66.1621 -118.5578 56.5225 -6.5902 168.4901 3.8703 -118.2137 126.098 -117.001 120.915 5.2267 125.0417 2.9576 -112.7307 5.5154 -116.4994 127.7408 129.5084 7.4936 -108.2662 -113.9846 124.0005 8.2407 173.9937 -0.0034 -0.9346 -174.9317 -142.3178 40.0148 31.5263 -146.1411 142.313 -40.0068 -31.5304 146.1498 1.0266 -179.7196 178.7676 -1.9786 179.3572 0.0959 1.6762 -177.5851 -1.0183 179.7321 -178.7716 1.9787 -179.362 -9.3772 -1.6683 168.3165 -179.6228 0.0182 1.0895 -179.2696 179.6357 0.0993 -1.0804 179.3832 179.777 -0.4556 -0.9518 178.8156 0.4306 178.2015 -170.1951 7.5759 0.1556 179.7508 -179.4933 0.102 -0.1817 -179.2653 179.3652 0.2816 179.2922 -0.296 -0.4752 179.9365 0.5091 179.5921 -177.262 1.821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92368 LenC2= 15925 LenP2D= 49639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.80D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00647 0.00655 0.00857 0.01269 0.01424 0.01626 0.01661 0.01753 0.01813 0.01841 0.01893 0.02089 0.02099 0.02107 0.02110 0.02115 0.02149 0.02174 0.02177 0.02183 0.02190 0.02197 0.02200 0.02231 0.02280 0.02476 0.02569 0.03251 0.03463 0.03647 0.04049 0.04476 0.04586 0.04627 0.04886 0.05112 0.05214 0.05250 0.05625 0.05664 0.06755 0.07553 0.07637 0.07721 0.08021 0.08215 0.08570 0.08713 0.09234 0.09314 0.09483 0.09719 0.11241 0.13082 0.14054 0.15567 0.15908 0.15993 0.15998 0.15999 0.16000 0.16007 0.16023 0.17613 0.17972 0.19601 0.21960 0.22397 0.22489 0.22705 0.23003 0.23449 0.24477 0.24666 0.24690 0.24958 0.25006 0.25262 0.25608 0.26216 0.26363 0.27326 0.27502 0.29229 0.30013 0.31822 0.32725 0.33005 0.33122 0.33510 0.33783 0.33914 0.33925 0.33982 0.33989 0.34015 0.34038 0.34081 0.34112 0.34194 0.34218 0.34470 0.35000 0.35055 0.35063 0.35126 0.35183 0.35251 0.35272 0.35330 0.35882 0.38719 0.40946 0.41472 0.41566 0.43490 0.44684 0.45452 0.45701 0.45813 0.45933 0.46704 0.46892 0.47507 0.62059 RFO step: Lambda=-1.15787345D-07. 1 2 3 0.00104487 0.00000111 0.00000000 0.00000169 0.00000165 0.00000165 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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 3.45139 3.46271 3.46945 2.81290 2.82536 2.82424 2.97206 2.93471 2.93521 2.08968 3.00441 2.84640 2.09097 2.97472 2.09178 2.09159 2.97399 2.08984 2.09073 2.08780 2.08965 2.08784 2.08817 2.08854 2.08824 2.59869 2.08141 2.82555 2.82002 2.68794 2.68761 2.68967 2.69044 2.67066 2.67007 2.65261 2.06660 2.66413 2.06791 2.66693 2.06874 2.66688 2.06942 2.66200 2.67301 2.06965 2.06609 2.06959 1.72842 1.91245 1.90867 1.91205 1.88984 1.92960 1.91068 1.89966 1.92063 1.91329 1.85223 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1.94068 1.87458 2.25119 2.00046 2.02776 2.08292 2.17049 2.02950 2.11573 2.10930 2.05814 2.11155 2.12469 2.04644 2.10613 2.05958 2.11667 2.10873 2.05166 2.12260 2.09498 2.08930 2.09882 2.12150 2.07236 2.08902 2.10105 2.09444 2.08766 2.09172 2.09066 2.10067 2.07414 2.07707 2.13189 2.09385 2.09142 2.09783 2.06282 2.10959 2.11061 2.08861 2.09087 2.10334 -0.54294 2.64134 0.54349 -2.61856 -0.98349 1.14468 -3.11196 1.11253 -3.04248 -1.01593 1.08420 -3.06573 -1.04450 -1.00976 1.12349 -3.13846 -1.01303 1.12099 3.13894 1.08344 -3.06572 -1.04778 1.10965 -3.03579 -0.92298 -0.97004 1.16771 -3.00267 -3.07966 -0.94191 1.17089 -1.02396 1.09569 -3.13377 1.07433 -3.08919 -1.03547 -3.11174 -0.99209 1.06164 1.06892 -1.05934 -3.10706 -1.00469 -3.13295 1.10252 -3.10619 1.04873 -0.99899 -0.10360 -2.21671 1.99885 -2.26965 1.90042 -0.16720 1.90783 -0.20528 -2.27291 1.93716 -1.30232 -2.25729 0.78642 -0.15487 2.88884 -0.06330 -2.16324 2.02941 -2.17295 2.01029 -0.08025 2.02981 -0.07013 -2.16067 -0.05822 -2.15641 2.03761 2.06212 -0.03608 -2.12524 -2.14789 2.03710 -0.05206 3.04238 -0.07310 -0.00005 -3.11553 -2.43189 0.70284 0.68566 -2.46280 2.43152 -0.74543 -0.68468 2.42155 0.00224 3.09974 -3.13268 -0.03518 -3.09141 0.06426 0.04354 -3.08398 -0.00109 -3.12139 -3.10886 0.05403 3.11941 -0.04877 -0.05629 3.05872 3.10299 -0.04674 0.00435 3.13781 -3.13426 0.02555 -0.01330 -3.13667 3.13313 -0.02200 -0.02262 3.10544 0.01786 -3.13767 -3.09689 0.03076 0.01826 3.14025 -3.11523 0.00676 -0.02724 -3.14040 3.09603 -0.01714 3.11850 -0.00348 -0.00953 -3.13151 0.02502 3.13798 -3.10258 0.01039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.005894 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280020e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 21 15 16 8 9 10 5 6 7 25 8 11 26 9 27 28 10 29 30 31 32 33 34 35 36 12 37 13 14 15 17 16 18 19 20 21 38 22 39 23 40 24 41 23 24 42 43 44 1.8264 1.8324 1.836 1.4885 1.4951 1.4945 1.5727 1.553 1.5532 1.1058 1.5899 1.5062 1.1065 1.5742 1.1069 1.1068 1.5738 1.1059 1.1064 1.1048 1.1058 1.1048 1.105 1.1052 1.105 1.3752 1.1014 1.4952 1.4923 1.4224 1.4222 1.4233 1.4237 1.4133 1.4129 1.4037 1.0936 1.4098 1.0943 1.4113 1.0947 1.4113 1.0951 1.4087 1.4145 1.0952 1.0933 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 8 9 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 9 9 27 4 4 4 10 10 29 3 3 3 5 5 31 3 3 3 6 6 33 3 3 3 7 7 35 5 5 12 11 11 13 12 12 15 12 12 16 2 2 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 1 1 17 18 18 24 19 19 21 20 20 22 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 9 10 10 6 7 25 7 25 25 8 11 26 11 26 26 9 27 28 27 28 28 10 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 37 13 14 14 15 17 17 16 18 18 13 19 19 14 20 20 21 38 38 22 39 39 23 40 40 24 41 41 17 23 23 24 42 42 21 43 43 22 44 44 99.0312 109.5755 109.359 109.5523 108.2796 110.5581 109.4742 108.8426 110.0443 109.6237 106.1248 113.6934 107.2506 111.1678 109.0477 109.3769 108.1358 110.0913 109.3802 111.0155 110.9123 107.3021 108.0573 110.5229 109.2668 111.2554 110.8777 106.8594 112.3156 108.5365 107.8662 110.0645 110.4735 107.4278 111.1379 107.9608 107.6605 111.2202 111.1703 107.5198 111.2505 107.7884 107.729 111.2907 111.1922 107.4059 128.9909 114.6148 116.1802 119.3374 124.3686 116.2775 121.2279 120.8484 117.9227 120.9693 121.7502 117.2517 120.6601 118.0149 121.2785 120.8276 117.545 121.6166 120.0308 119.7115 120.2527 121.5525 118.7495 119.6804 120.3796 120.0052 119.6136 119.8476 119.7848 120.3593 118.8371 119.0074 122.151 119.9706 119.8257 120.199 118.1902 120.8686 120.9314 119.6659 119.8 120.5137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 16 16 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 7 7 7 25 25 25 5 5 5 7 7 7 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 26 26 26 4 4 8 8 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 37 37 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 2 2 13 13 2 2 14 14 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 17 17 18 18 42 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 13 19 14 20 5 31 32 5 31 32 6 33 34 6 33 34 7 35 36 7 35 36 8 11 26 8 11 26 8 11 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 31 32 3 31 32 3 31 32 12 37 12 37 12 37 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 13 14 13 14 15 17 15 17 16 18 16 18 2 19 2 19 21 38 21 38 2 20 2 20 22 39 22 39 23 40 23 40 24 41 24 41 1 23 1 23 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 -31.128 151.3201 31.1445 -150.0316 -56.3763 65.546 -178.3514 63.718 -174.3597 -58.2571 62.1259 -175.6471 -59.8417 -57.8503 64.3767 -179.8179 -58.0675 64.2034 179.8232 62.0411 -175.688 -60.0683 63.5596 -173.9365 -52.8954 -55.594 66.91 -172.0489 -176.4623 -53.9583 67.0828 -58.6699 62.7716 -179.5589 61.5609 -176.9976 -59.3281 -178.2905 -56.849 60.8205 61.2129 -60.738 -178.0542 -57.5994 -179.5503 63.1335 -178.0078 60.0413 -57.2749 -5.9004 -126.949 114.5795 -129.9918 108.9596 -9.5119 109.3384 -11.7101 -130.1816 110.8886 -74.6924 -129.4305 44.9885 -8.9549 165.4641 -3.6217 -123.9384 116.2814 -124.4899 115.1934 -4.5868 116.3096 -4.007 -123.7873 -3.2918 -123.5137 116.7882 118.2069 -2.015 -121.7131 -123.0144 116.7637 -2.9344 174.3726 -4.0927 0.0267 -178.4386 -139.29 40.3318 39.2973 -141.0809 139.2502 -42.758 -39.2577 138.734 0.145 177.6162 -179.4875 -2.0163 -177.1395 3.6649 2.4945 -176.7011 -0.0416 -178.817 -178.1207 3.1039 178.7034 -2.8275 -3.2335 175.2355 177.7854 -2.6766 0.2493 179.7874 -179.5756 1.4674 -0.7616 -179.7186 179.5171 -1.2604 -1.2916 177.9309 1.0237 -179.7635 -177.4313 1.7814 1.0461 179.9173 -178.4938 0.3774 -1.5689 -179.9342 177.382 -0.9834 178.675 -0.1955 -0.5462 -179.4167 1.442 179.7954 -177.7678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.74939999999975 AuxInfo=1/0/N:22,24,18,20,23,19,6,7,9,10,11,17,8,4,5,21,14,12,13,16,15,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ClSNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s3s7;s5;s11;s12;s12;s2s13;s2s14;s13;s14;s15;s16;s1s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308733 0.000000 8.384221 7.241834 0.000000 7.336103 6.518535 2.600171 0.000000 6.928970 5.178025 2.518273 1.552295 0.000000 8.866859 7.547497 2.497575 1.539288 2.521258 0.000000 6.915504 7.269390 2.497582 1.539034 2.493802 2.474552 0.000000 7.710507 5.797956 1.481629 2.512138 1.552490 2.860175 2.927159 0.000000 9.359163 7.935586 1.479054 2.510659 2.947112 1.537074 2.853872 2.401869 0.000000 7.541988 7.580113 1.478490 2.508831 2.864436 2.910533 1.536881 2.411970 2.405536 0.000000 5.506249 4.285211 3.567377 2.537436 1.486422 3.866421 2.990092 2.524377 4.305990 3.489825 0.000000 5.230005 3.102193 4.803052 3.595793 2.499432 4.868895 4.251974 3.581983 5.443974 4.835338 1.347145 0.000000 4.017488 2.807644 5.923069 4.844627 3.846982 6.225229 5.193561 4.756197 6.739313 5.745197 2.444636 1.487728 0.000000 6.492124 2.807679 5.316617 4.006807 2.896208 4.970756 5.069998 3.998362 5.663216 5.667953 2.444741 1.487657 2.596610 0.000000 4.520299 1.790032 6.967456 6.070220 4.909819 7.354121 6.521307 5.670141 7.802014 6.953392 3.633390 2.499645 1.407861 3.032953 0.000000 6.947609 1.790048 6.422478 5.376720 4.152497 6.248927 6.416294 5.004811 6.825320 6.885097 3.633357 2.499498 3.032862 1.407797 2.779217 0.000000 2.703904 4.097069 6.300239 5.149554 4.468677 6.649063 5.139723 5.375566 7.183277 5.787840 2.996949 2.529746 1.406012 3.820801 2.421240 4.401283 0.000000 7.483199 4.097149 5.189591 3.554590 2.822567 4.232864 4.903306 4.059074 5.158888 5.643407 2.997104 2.529712 3.820876 1.406052 4.401437 2.421260 4.860908 0.000000 3.994869 2.740406 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7.423021 8.320915 5.252621 4.353724 5.193236 2.861527 5.161745 2.443940 6.439294 2.445546 6.375341 1.411252 7.431151 1.414495 7.434722 0.000000 7.153541 6.533111 3.705362 1.105808 2.203622 2.193574 2.188391 3.503802 3.505671 3.501227 2.789762 3.538037 4.735896 3.875897 6.010354 5.289228 4.968222 3.304212 7.194455 6.054709 6.341810 4.414330 7.351583 5.692887 0.000000 7.687921 5.055836 3.205495 2.174854 1.106491 2.667111 3.501463 2.213646 3.184212 3.929512 2.144535 2.743689 4.213108 2.750248 5.125692 3.880325 5.048075 2.563842 6.485696 4.611351 6.408356 3.564498 7.050198 4.475617 2.548795 0.000000 9.391932 7.406891 3.308440 2.195009 2.788958 1.106922 3.496051 3.414688 2.225536 3.940006 4.160968 4.935795 6.387613 4.816700 7.436181 5.994551 6.975510 3.983292 8.776103 6.408140 8.377665 4.567530 9.207274 5.782785 2.514995 2.459182 0.000000 9.355181 8.588067 3.253263 2.185768 3.502006 1.106823 2.747879 3.940996 2.224145 3.276482 4.740435 5.743201 7.044974 5.963584 8.279987 7.286108 7.296727 5.210481 9.511848 7.862347 8.661639 5.975665 9.694899 7.283791 2.529499 3.697664 1.783000 0.000000 5.842064 7.053498 3.269811 2.199994 2.822479 3.499020 1.105894 3.301479 3.956734 2.227475 2.817640 3.976469 4.644834 5.070857 6.040062 6.405360 4.302094 5.156563 6.930997 7.529334 5.477765 6.491079 6.703109 7.566481 2.535154 3.846977 4.357975 3.768763 0.000000 7.460341 8.397439 3.297966 2.184191 3.526654 2.778377 1.106368 3.928569 3.396435 2.223018 4.119699 5.272720 6.178182 6.058352 7.570034 7.462750 5.949172 5.742909 8.558790 8.393195 7.161486 6.897388 8.391899 8.146834 2.498430 4.333580 3.773814 2.538207 1.776726 0.000000 8.409747 6.017384 2.117058 3.321455 2.225653 3.412636 3.946750 1.104815 2.709023 3.387937 3.211122 4.158180 5.321531 4.579288 6.108158 5.404525 6.027911 4.796569 7.323173 6.225334 7.238455 5.698329 7.833783 6.346023 4.235798 2.339703 3.587205 4.466122 4.389259 4.908601 0.000000 6.969685 5.913276 2.109136 3.237705 2.231662 3.939045 3.236723 1.105797 3.388069 2.632787 2.555213 3.728196 4.550364 4.694434 5.495292 5.625369 4.905738 5.200898 6.519975 6.741361 6.014983 6.385299 6.754823 7.066645 4.142061 3.005061 4.473240 4.843928 3.309535 4.312249 1.781913 0.000000 10.119547 9.166963 2.115367 3.312872 3.958615 2.226574 3.394934 3.385426 1.104835 2.695293 5.333893 6.551607 7.811875 6.958855 8.958285 8.147897 8.107288 6.530192 10.164094 8.818450 9.412079 7.337847 10.378978 8.447254 4.222831 4.270400 2.942140 2.370224 4.453534 3.545190 3.674960 4.205547 0.000000 10.039706 7.985987 2.111596 3.259073 3.257637 2.226070 3.950366 2.648856 1.105009 3.389568 4.727517 5.765431 7.123535 5.936001 8.085160 6.950014 7.712300 5.555981 9.373549 7.503504 9.039713 6.223374 9.813485 7.167178 4.166279 3.195570 2.371625 2.987390 4.873373 4.460950 2.444959 3.658382 1.782343 0.000000 7.117373 7.888833 2.112897 3.309837 3.433380 3.941077 2.227408 2.683616 3.389718 1.105210 3.837477 5.188665 5.875073 6.308678 7.085511 7.483545 5.694779 6.551227 7.953651 8.623724 6.735484 7.820128 7.806347 8.768531 4.218102 4.454871 4.910983 4.361685 2.376262 2.949845 3.649165 2.403120 3.663477 4.205299 0.000000 8.514078 9.073103 2.112006 3.261799 3.988632 3.264148 2.226034 3.382242 2.654883 1.105049 4.845962 6.206942 7.129386 7.084052 8.404066 8.361469 7.017647 6.973824 9.390064 9.335956 8.165477 8.106149 9.292247 9.218254 4.163835 4.827465 4.341019 3.313783 2.979406 2.368113 4.207523 3.636679 2.431273 3.655226 1.781378 0.000000 4.903659 4.848737 3.717352 3.009955 2.205442 4.407574 3.004566 2.747352 4.673198 3.488129 1.101435 2.107315 2.612763 3.498224 3.874659 4.577034 2.679959 4.195433 4.830177 5.876505 3.921900 5.579153 4.860966 6.295204 3.337139 3.091050 4.885167 5.153434 2.401989 4.007122 3.578934 2.351436 5.535195 5.176535 3.266570 4.565340 0.000000 2.910439 5.015712 5.863353 4.516776 4.152866 6.065203 4.358508 5.033708 6.684553 5.284312 2.804422 2.752185 2.181843 4.056341 3.432762 4.963084 1.093600 4.819367 3.915944 6.272057 2.170977 6.155789 3.446718 6.786553 4.306602 4.852302 6.492894 6.579501 3.389378 5.015065 5.857143 4.642543 7.472197 7.291219 5.010019 6.227873 2.318202 0.000000 7.372344 5.011419 5.119686 2.935682 2.786727 3.666561 4.286411 4.332041 4.875206 5.370605 2.930084 2.753326 4.043103 2.173286 4.949848 3.422039 4.801450 1.094293 6.256561 3.910736 6.127922 2.170898 6.778609 3.435016 2.293160 2.319196 3.261542 4.267663 4.389986 4.779312 4.650234 4.954907 5.811183 5.077571 5.942929 6.190858 3.926449 4.595354 0.000000 4.966898 2.900338 9.213656 8.310920 7.172612 9.613036 8.721722 7.844605 10.035614 9.286285 5.802785 4.718759 3.459360 5.061916 2.177863 4.442171 3.917484 6.392886 1.094729 5.391604 3.414982 7.091802 2.171872 6.667583 8.153847 7.263706 9.604787 10.447936 7.987632 9.603254 8.043452 7.351956 11.055293 10.158627 8.922923 10.375224 5.824154 5.010318 7.040008 0.000000 8.841801 2.886736 8.648565 7.425169 6.334180 8.057878 8.663292 7.306003 8.708525 9.316353 5.857696 4.712060 5.043878 3.461627 4.422327 2.175509 6.388113 3.912154 5.382565 1.095091 7.067556 3.438783 6.667734 2.180152 7.137903 5.600065 7.436741 8.927733 8.522414 9.449704 7.025470 7.549115 9.794927 8.410719 9.536664 10.321844 6.734907 7.049298 5.005011 5.342905 0.000000 9.458329 5.744776 7.002813 5.103179 4.892903 5.254756 6.587793 6.224510 6.416460 7.540817 5.200531 4.719398 5.870522 3.459421 6.327198 3.909758 6.866703 2.173221 7.618498 3.437406 8.059505 1.095211 8.419072 2.181459 4.517741 4.015316 4.397582 5.765646 6.838574 6.973294 6.176765 6.976602 7.304172 6.279756 8.212908 8.269167 6.271180 6.869041 2.496540 8.146589 4.347514 0.000000 2.931454 4.974183 9.515540 8.574684 7.726470 10.052656 8.571354 8.362504 10.496483 9.199509 6.225387 5.453382 3.958790 6.277776 3.446043 6.160999 3.450579 7.509637 2.184126 7.304204 2.182432 8.476779 1.093329 8.393992 8.390341 8.137682 10.288623 10.732653 7.622768 9.326311 8.848617 7.709598 11.393566 10.862366 8.676442 10.205170 5.859879 4.345925 7.846650 2.513236 7.491382 9.441063 0.000000 10.086996 4.960620 8.566104 7.031151 6.339432 7.310250 8.481625 7.488044 8.199620 9.272576 6.326230 5.448848 6.257586 3.956690 6.137239 3.435598 7.500649 3.441083 7.286779 2.174231 8.451171 2.184798 8.388041 1.095182 6.590301 5.397738 6.458694 8.007444 8.583899 9.061005 7.208844 8.057830 9.191180 7.865808 9.768222 10.131318 7.378812 7.857410 4.343492 7.481113 2.509070 2.521484 9.309277 0.000000 0.2334421 0.1514678 0.1028403 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= 283 283 284 284 285 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92368 LenC2= 15809 LenP2D= 48986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.41D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1723.27848847815 -1723.37481747779 -0.096328999643 -1723.65814565957 -0.283328181783 -1723.65097360193 0.007172057642 -1723.69486578205 -0.043892180118 -1723.69931317804 -0.004447395993 -1723.69953353276 -0.000220354720 -1723.69958976738 -0.000056234615 -1723.69959131429 -0.000001546909 -1723.69945281118 0.000138503103 -1723.69946844239 -0.000015631209 -1723.69946599228 0.000002450115 -1723.69946890691 -0.000002914635 -1723.69946891940 -0.000000012486 -1723.69946892154 -0.000000002138 -1723.69946892180 -0.000000000260 -1723.69946892183 -0.000000000034 -1723.69946892189 -0.000000000063 -1723.69946892 18 1.718259159661e+03 -8.594560005098e+03 2.879907711141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 5.54569371e-01 5.64831142e-01 5.80551923e-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 17 16 7 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 -0.007803980 -0.041574074 0.018069157 -0.010506468 0.008945508 -0.016652616 0.005166979 -0.000160394 -0.010031065 0.004360446 -0.008075156 -0.007529820 0.016577139 -0.003747415 -0.004348486 -0.002956625 0.007207367 0.010457359 -0.000089345 -0.005025491 0.016712351 0.003613515 -0.017154692 -0.015751695 0.011124881 0.000681340 -0.005619685 0.000886394 -0.008879465 -0.007672371 0.017913787 0.002373303 0.001296489 -0.009124736 0.003713427 -0.001608489 0.007434307 0.015410371 0.004668246 -0.016278072 -0.016942485 0.001414342 -0.005965515 -0.005001699 0.003051046 0.006892086 0.006852947 0.004703905 0.006513370 -0.004982737 0.003595297 -0.001080518 0.007468277 0.017788325 -0.003882463 0.005373239 -0.004410771 -0.008310334 0.006987752 -0.006413662 0.011657161 0.027628468 -0.011546393 0.008793560 0.000177307 0.006565671 -0.014790968 -0.001430369 -0.005051744 -0.000417751 0.012417510 -0.004092923 -0.004201421 0.002042684 0.004609096 -0.013616785 0.012116193 0.010871180 -0.000707276 0.007483494 0.002574472 0.001611161 -0.001354758 0.006801820 -0.006541494 -0.001209817 0.002404425 0.002914275 -0.001361587 0.006233138 0.004184607 0.003187875 -0.000277224 -0.003176437 -0.005602670 -0.002410987 0.002694696 -0.006558947 -0.001957516 -0.000842204 0.003020986 -0.006618309 -0.003585321 0.000508085 -0.006922405 0.006629741 -0.000563918 -0.002245547 -0.000809279 -0.006761520 -0.001944681 0.004008708 -0.000363476 0.002318140 0.000049963 -0.007000078 -0.000753535 -0.002837381 0.003918452 -0.001833259 -0.005518685 0.001188977 -0.002370649 0.004827254 0.001722388 0.003635719 -0.004409119 -0.003118305 0.000425207 -0.000401851 0.006443101 -0.000131554 0.041574074 0.008487523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1723.73063374867 -1723.73060065072 0.000033097942 -1723.73060713835 -0.000006487625 -1723.73077522206 -0.000168083709 -1723.73078540599 -0.000010183931 -1723.73078502773 0.000000378259 -1723.73078549026 -0.000000462533 -1723.73078549664 -0.000000006379 -1723.73078549717 -0.000000000525 -1723.73078549731 -0.000000000143 -1723.73078549728 0.000000000028 -1723.73078550 11 1.716806349546e+03 -8.506594804741e+03 2.836818365140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. (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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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97461 1.01030 1.08745 0.92977 1.80271 1.78546 1.79938 0.22736 0.22878 0.22802 0.92235 0.70186 0.87555 0.96254 0.64297 0.91915 0.74105 1.22733 0.97828 1.00656 1.07993 0.88484 1.80122 1.79347 1.80082 0.21020 0.21131 0.21060 0.73874 0.64072 0.72928 0.63947 0.42216 0.68193 1.15952 0.83064 0.84616 0.74090 0.94203 0.92194 1.11456 0.08514 0.05806 0.28770 1.17437 0.81407 0.72218 0.58267 0.85781 0.85854 0.87934 0.04841 0.03166 0.17342 1.17430 0.81397 0.71800 0.64330 0.85771 0.91853 0.85281 0.01571 0.10106 0.01930 1.17431 0.81418 0.72203 0.63745 0.86740 0.90695 0.87698 0.11345 0.21989 0.15079 1.17430 0.81420 0.72049 0.64334 0.91149 0.86348 0.87995 0.22030 0.10044 0.15437 1.17436 0.81408 0.73109 0.64671 0.82679 0.90899 0.88356 0.14215 0.23056 0.17347 1.17435 0.81418 0.73230 0.61362 0.87330 0.88129 0.86674 0.13734 0.19079 0.15476 1.17435 0.81419 0.73209 0.61278 0.93241 0.84047 0.84812 0.23306 0.10824 0.15890 1.17443 0.81381 0.75113 0.55913 0.91353 0.91882 0.75136 0.01705 0.17170 0.25526 1.17432 0.81381 0.74379 0.49124 0.90812 0.89395 0.80470 -0.07949 -0.19482 0.25889 1.17436 0.81377 0.75154 0.45473 0.90368 0.88044 0.81395 -0.13347 -0.16411 0.04929 1.17434 0.81376 0.74789 0.48899 0.85916 0.90311 0.84141 -0.08859 -0.10542 -0.01804 1.17440 0.81380 0.73588 0.71609 0.92656 0.83130 0.82090 0.10204 0.10489 0.17982 1.17441 0.81376 0.73736 0.71647 0.83343 0.93044 0.80848 0.14135 0.05864 0.15959 1.17435 0.81394 0.74953 0.54843 0.91290 0.88583 0.82689 0.11072 0.11881 0.21883 1.17439 0.81393 0.75335 0.55390 0.85250 0.93021 0.82803 0.21183 0.08160 0.18508 1.17437 0.81404 0.75242 0.53503 0.91221 0.89386 0.80914 0.10094 0.03965 0.22833 1.17437 0.81404 0.75116 0.54348 0.87921 0.90917 0.82763 0.14007 0.05821 0.18892 1.17449 0.81395 0.74649 0.66317 0.94301 0.76221 0.82971 -0.00658 0.00996 0.18056 1.17440 0.81414 0.75256 0.53064 0.86364 0.91436 0.83247 0.17164 0.00688 0.20264 1.17438 0.81409 0.75307 0.53381 0.92544 0.88837 0.80331 0.12476 0.06303 0.15950 1.17442 0.81415 0.75536 0.53841 0.84892 0.93927 0.81453 0.07388 0.14107 0.13664 0.51919 0.26208 0.51756 0.22913 0.51510 0.26695 0.51474 0.27487 0.51680 0.25871 0.51483 0.27692 0.51697 0.24859 0.51737 0.24398 0.51750 0.25747 0.51765 0.25190 0.51751 0.24919 0.51776 0.25279 0.51671 0.23931 0.51183 0.21332 0.51774 0.22922 0.51311 0.23266 0.51403 0.23511 0.51570 0.25194 0.51098 0.22900 0.51526 0.25076 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 Cl S N 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 -0.066115 0.202092 0.013347 -0.142500 -0.114674 -0.483437 -0.482359 -0.531769 -0.438674 -0.454604 -0.326217 0.185486 0.455819 0.383399 -0.405667 -0.373912 -0.360234 -0.384809 -0.259992 -0.286259 -0.116963 -0.263356 -0.239756 -0.236625 0.218726 0.253304 0.217955 0.210395 0.224485 0.208255 0.234447 0.238649 0.225038 0.230442 0.233299 0.229455 0.243978 0.274858 0.253039 0.254231 0.250863 0.232358 0.260014 0.233988 0.00000 6.76536914e-01 7.36082291e-01 5.22285820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7196 1.8709 1.3275 2.8670 -149.2533 -151.4415 -161.6181 -2.0678 12.7700 0.6632 4.8510 2.6628 -7.5138 -2.0678 12.7700 0.6632 51.4339 123.2736 17.6772 53.5008 29.8652 9.0121 30.7371 22.0930 11.3073 -16.1341 -7739.9585 -4662.0921 -1001.4029 63.4065 277.5347 -141.2019 137.9137 35.0201 61.4356 -2262.4715 -1618.4278 -1012.6139 -26.0613 82.0538 50.2105 0 -1723.7307855 8.191E-9 2.204E-5 3.606598,1.9797265,-5.5863245,-1.537382,9.4941504,0.4931068 C01 [X(C21H20Cl1N1S1)] 0.6765369 0.7360823 0.5222858 @ 0.000002015 0.000032474 -0.000022860 -0.000012569 -0.000016879 -0.000017976 -0.000039259 0.000080006 0.000004925 -0.000024615 0.000003900 -0.000024878 0.000071020 0.000027895 0.000072207 0.000022332 0.000029129 -0.000017077 -0.000001960 -0.000024864 -0.000005512 0.000037521 -0.000011673 -0.000014540 -0.000006977 -0.000031804 -0.000000208 -0.000003920 -0.000028399 0.000034389 -0.000052135 -0.000040894 -0.000019912 -0.000032418 -0.000029391 -0.000046094 0.000023166 0.000014379 0.000007765 -0.000053637 0.000024185 -0.000045978 0.000036738 0.000006276 0.000002886 0.000028584 0.000019338 0.000026241 -0.000015673 -0.000032738 -0.000003066 0.000036821 0.000050484 0.000040576 -0.000005529 -0.000008218 -0.000012436 0.000007582 0.000013052 0.000014438 0.000009475 -0.000005980 -0.000001018 0.000009250 -0.000043057 -0.000009239 -0.000013481 -0.000002262 0.000001250 -0.000019158 -0.000014338 -0.000008484 0.000011307 0.000004998 0.000004761 -0.000008053 -0.000017291 0.000005138 -0.000003001 -0.000005546 0.000005012 0.000000630 0.000001354 -0.000004012 0.000001745 0.000010626 -0.000018896 -0.000002120 -0.000003918 -0.000017144 -0.000020836 -0.000005346 0.000007856 0.000002299 0.000003595 0.000020492 -0.000002245 0.000004378 0.000011903 0.000009648 -0.000001338 0.000016566 0.000004516 0.000006941 0.000008220 -0.000008360 0.000001753 0.000010726 0.000000651 -0.000000263 0.000029841 0.000001932 0.000005053 -0.000004820 0.000000552 -0.000015086 -0.000021162 0.000005389 0.000003688 -0.000003492 0.000007141 -0.000002087 -0.000000924 -0.000013023 0.000003326 0.000002263 0.000009659 -0.000002923 -0.000009266 -0.000001004 -0.000002534 0.000001538 333.74939999999975 AuxInfo=1/0/N:22,24,18,20,23,19,6,7,9,10,11,17,8,4,5,21,14,12,13,16,15,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ClSNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s3s7;s5;s11;s12;s12;s2s13;s2s14;s13;s14;s15;s16;s1s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000166584 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H20ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.74939999999975 0 1 AuxInfo=1/0/N:22,24,18,20,23,19,6,7,9,10,11,17,8,4,5,21,14,12,13,16,15,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ClSNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s3s7;s5;s11;s12;s12;s2s13;s2s14;s13;s14;s15;s16;s1s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18419.inp" -scrdir="/scratch/" chk=000166584-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 000166584 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 35 32 14 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 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 (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| 0.000380 0.000061 0.034851 0.012121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.410965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2229.2393157422 296 680 296 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.74939999999975 AuxInfo=1/0/N:22,24,18,20,23,19,6,7,9,10,11,17,8,4,5,21,14,12,13,16,15,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ClSNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s3s7;s5;s11;s12;s12;s2s13;s2s14;s13;s14;s15;s16;s1s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.449407 0.000000 8.405203 7.535074 0.000000 7.356892 6.631113 2.599566 0.000000 6.976077 5.326772 2.557453 1.572746 0.000000 8.904502 7.651170 2.531950 1.552982 2.533269 0.000000 6.923491 7.465349 2.532848 1.553245 2.569387 2.526347 0.000000 7.615338 6.078943 1.488520 2.527867 1.589866 2.959481 2.913723 0.000000 9.407060 8.077441 1.495114 2.532114 2.928733 1.574155 2.963004 2.437697 0.000000 7.668563 7.979531 1.494525 2.530753 3.001770 2.916706 1.573767 2.433961 2.442250 0.000000 5.575823 4.333115 3.693213 2.578023 1.506248 3.901904 3.140276 2.554592 4.358291 3.771027 0.000000 5.320200 3.146110 4.994894 3.651745 2.601240 4.914879 4.387838 3.745673 5.529303 5.140859 1.375170 0.000000 4.122371 2.835325 6.102661 4.894809 3.929737 6.275156 5.319153 4.861671 6.830056 6.055915 2.478231 1.495219 0.000000 6.515049 2.841615 5.688082 4.158345 3.167068 5.124215 5.267125 4.438067 5.894075 6.069834 2.536725 1.492292 2.537380 0.000000 4.617926 1.832388 7.204405 6.158952 5.034585 7.444516 6.679785 5.848347 7.931400 7.311289 3.684337 2.542463 1.422394 3.020291 0.000000 7.021541 1.835954 6.820236 5.531204 4.402519 6.402138 6.633934 5.463972 7.056983 7.323408 3.725956 2.537455 3.014273 1.423312 2.790079 0.000000 2.789118 4.142755 6.388366 5.159262 4.501351 6.668894 5.198367 5.355172 7.235088 6.008950 3.015994 2.537564 1.422221 3.761354 2.437323 4.388603 0.000000 7.455803 4.144030 5.672328 3.789397 3.220341 4.490608 5.132532 4.661298 5.520807 6.078544 3.137384 2.547533 3.759420 1.423721 4.385629 2.430756 4.775195 0.000000 4.103511 2.790632 8.332224 7.357538 6.295929 8.714564 7.698042 7.015454 9.169615 8.311495 4.869341 3.843483 2.471412 4.402049 1.413253 4.070200 2.822906 5.728145 0.000000 8.307904 2.786820 7.723925 6.371690 5.353423 7.015277 7.636744 6.429121 7.739833 8.347990 4.938409 3.841834 4.391560 2.476030 4.060058 1.412937 5.729330 2.817427 5.207258 0.000000 1.826398 4.623043 7.624937 6.533763 5.863401 8.051720 6.448047 6.594062 8.562353 7.183731 4.369081 3.821153 2.447718 4.921838 2.791632 5.275200 1.403701 6.017048 2.419573 6.573452 0.000000 8.677908 4.649849 6.722290 4.923864 4.423100 5.314880 6.365379 5.754525 6.358826 7.270686 4.504724 3.845114 4.932841 2.472875 5.288600 2.814760 6.029633 1.409795 6.589461 2.443041 7.183349 0.000000 2.795582 4.118416 8.527813 7.532134 6.660149 8.995440 7.609568 7.350523 9.461953 8.264449 5.160227 4.360146 2.865486 5.211320 2.450782 5.178904 2.461549 6.448212 1.411280 6.384896 1.408667 7.454819 0.000000 9.065706 4.113455 7.674105 6.114610 5.357717 6.539483 7.520037 6.548154 7.423022 8.320915 5.252622 4.353724 5.193236 2.861527 5.161745 2.443940 6.439294 2.445546 6.375341 1.411253 7.431151 1.414495 7.434722 0.000000 7.153541 6.533111 3.705361 1.105809 2.203622 2.193573 2.188391 3.503802 3.505671 3.501227 2.789762 3.538037 4.735896 3.875897 6.010354 5.289228 4.968222 3.304212 7.194455 6.054709 6.341810 4.414330 7.351583 5.692887 0.000000 7.687921 5.055837 3.205495 2.174853 1.106492 2.667110 3.501463 2.213646 3.184213 3.929511 2.144536 2.743688 4.213108 2.750248 5.125692 3.880325 5.048075 2.563842 6.485696 4.611351 6.408356 3.564498 7.050198 4.475617 2.548795 0.000000 9.391932 7.406892 3.308439 2.195008 2.788958 1.106921 3.496050 3.414688 2.225536 3.940005 4.160968 4.935795 6.387613 4.816701 7.436181 5.994551 6.975510 3.983293 8.776103 6.408140 8.377665 4.567531 9.207275 5.782786 2.514995 2.459183 0.000000 9.355181 8.588067 3.253262 2.185767 3.502006 1.106823 2.747879 3.940995 2.224144 3.276482 4.740434 5.743201 7.044974 5.963583 8.279986 7.286108 7.296726 5.210481 9.511848 7.862346 8.661639 5.975666 9.694899 7.283791 2.529499 3.697663 1.782999 0.000000 5.842064 7.053499 3.269811 2.199995 2.822479 3.499019 1.105895 3.301479 3.956734 2.227474 2.817639 3.976469 4.644834 5.070856 6.040061 6.405360 4.302094 5.156563 6.930997 7.529333 5.477765 6.491080 6.703109 7.566481 2.535155 3.846977 4.357975 3.768763 0.000000 7.460340 8.397439 3.297965 2.184192 3.526654 2.778376 1.106367 3.928569 3.396434 2.223017 4.119698 5.272720 6.178182 6.058352 7.570033 7.462750 5.949172 5.742909 8.558790 8.393195 7.161486 6.897389 8.391899 8.146833 2.498430 4.333580 3.773813 2.538207 1.776725 0.000000 8.409747 6.017385 2.117058 3.321454 2.225653 3.412636 3.946750 1.104815 2.709023 3.387937 3.211123 4.158180 5.321532 4.579287 6.108158 5.404525 6.027911 4.796569 7.323174 6.225334 7.238455 5.698329 7.833783 6.346023 4.235798 2.339703 3.587205 4.466121 4.389259 4.908601 0.000000 6.969685 5.913276 2.109135 3.237705 2.231661 3.939045 3.236723 1.105797 3.388069 2.632787 2.555212 3.728196 4.550364 4.694433 5.495292 5.625369 4.905738 5.200897 6.519975 6.741360 6.014983 6.385299 6.754823 7.066645 4.142060 3.005061 4.473240 4.843927 3.309535 4.312248 1.781913 0.000000 10.119547 9.166964 2.115367 3.312872 3.958616 2.226575 3.394934 3.385426 1.104835 2.695293 5.333893 6.551608 7.811876 6.958855 8.958285 8.147897 8.107288 6.530193 10.164095 8.818450 9.412079 7.337848 10.378979 8.447254 4.222832 4.270400 2.942140 2.370224 4.453534 3.545190 3.674960 4.205546 0.000000 10.039706 7.985988 2.111596 3.259072 3.257638 2.226071 3.950366 2.648856 1.105010 3.389568 4.727517 5.765432 7.123536 5.936001 8.085160 6.950014 7.712300 5.555981 9.373549 7.503504 9.039713 6.223374 9.813485 7.167178 4.166280 3.195570 2.371625 2.987390 4.873373 4.460951 2.444959 3.658382 1.782343 0.000000 7.117374 7.888834 2.112897 3.309838 3.433380 3.941077 2.227408 2.683617 3.389718 1.105211 3.837477 5.188666 5.875074 6.308678 7.085511 7.483545 5.694779 6.551227 7.953652 8.623724 6.735484 7.820129 7.806347 8.768532 4.218102 4.454872 4.910983 4.361684 2.376262 2.949844 3.649165 2.403120 3.663477 4.205300 0.000000 8.514078 9.073103 2.112006 3.261799 3.988632 3.264148 2.226034 3.382242 2.654882 1.105049 4.845961 6.206942 7.129386 7.084052 8.404066 8.361469 7.017647 6.973824 9.390064 9.335955 8.165477 8.106150 9.292247 9.218254 4.163835 4.827465 4.341018 3.313782 2.979406 2.368113 4.207523 3.636679 2.431272 3.655227 1.781378 0.000000 4.903659 4.848737 3.717352 3.009956 2.205442 4.407573 3.004566 2.747352 4.673198 3.488128 1.101435 2.107315 2.612763 3.498223 3.874659 4.577034 2.679959 4.195432 4.830178 5.876505 3.921900 5.579154 4.860966 6.295204 3.337139 3.091050 4.885168 5.153433 2.401989 4.007122 3.578934 2.351435 5.535195 5.176535 3.266570 4.565340 0.000000 2.910439 5.015712 5.863353 4.516777 4.152866 6.065203 4.358508 5.033708 6.684553 5.284312 2.804422 2.752186 2.181842 4.056340 3.432761 4.963084 1.093600 4.819366 3.915943 6.272057 2.170976 6.155789 3.446717 6.786553 4.306602 4.852303 6.492895 6.579501 3.389378 5.015065 5.857143 4.642543 7.472197 7.291219 5.010020 6.227873 2.318202 0.000000 7.372344 5.011420 5.119685 2.935681 2.786727 3.666561 4.286411 4.332040 4.875206 5.370604 2.930084 2.753326 4.043103 2.173286 4.949848 3.422040 4.801449 1.094294 6.256561 3.910736 6.127921 2.170899 6.778610 3.435016 2.293160 2.319196 3.261542 4.267663 4.389986 4.779312 4.650235 4.954907 5.811183 5.077571 5.942929 6.190858 3.926449 4.595354 0.000000 4.966898 2.900338 9.213656 8.310920 7.172612 9.613036 8.721722 7.844605 10.035614 9.286285 5.802786 4.718759 3.459360 5.061916 2.177863 4.442172 3.917484 6.392886 1.094729 5.391605 3.414982 7.091802 2.171872 6.667584 8.153847 7.263706 9.604788 10.447936 7.987632 9.603253 8.043453 7.351956 11.055293 10.158627 8.922924 10.375224 5.824154 5.010317 7.040008 0.000000 8.841802 2.886737 8.648565 7.425169 6.334180 8.057878 8.663293 7.306004 8.708526 9.316353 5.857697 4.712060 5.043879 3.461628 4.422327 2.175509 6.388113 3.912153 5.382565 1.095092 7.067556 3.438783 6.667734 2.180153 7.137903 5.600065 7.436742 8.927733 8.522415 9.449705 7.025471 7.549115 9.794928 8.410719 9.536665 10.321845 6.734908 7.049298 5.005012 5.342905 0.000000 9.458329 5.744776 7.002812 5.103178 4.892903 5.254755 6.587792 6.224509 6.416460 7.540816 5.200530 4.719397 5.870522 3.459421 6.327197 3.909758 6.866702 2.173221 7.618497 3.437406 8.059504 1.095211 8.419071 2.181459 4.517740 4.015316 4.397582 5.765646 6.838573 6.973294 6.176765 6.976601 7.304173 6.279756 8.212908 8.269166 6.271180 6.869041 2.496539 8.146589 4.347514 0.000000 2.931454 4.974183 9.515540 8.574685 7.726470 10.052655 8.571354 8.362504 10.496483 9.199509 6.225388 5.453383 3.958790 6.277776 3.446044 6.161000 3.450579 7.509637 2.184126 7.304204 2.182432 8.476779 1.093329 8.393993 8.390341 8.137682 10.288623 10.732653 7.622768 9.326310 8.848618 7.709597 11.393566 10.862367 8.676443 10.205170 5.859879 4.345924 7.846650 2.513236 7.491382 9.441062 0.000000 10.086996 4.960620 8.566103 7.031150 6.339431 7.310249 8.481625 7.488043 8.199620 9.272575 6.326230 5.448847 6.257587 3.956690 6.137239 3.435598 7.500648 3.441082 7.286779 2.174231 8.451170 2.184797 8.388041 1.095182 6.590301 5.397737 6.458694 8.007443 8.583899 9.061004 7.208844 8.057829 9.191180 7.865808 9.768222 10.131317 7.378811 7.857409 4.343492 7.481113 2.509070 2.521483 9.309277 0.000000 C21H20ClNS 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 0 333.74939999999975 AuxInfo=1/0/N:22,24,18,20,23,19,6,7,9,10,11,17,8,4,5,21,14,12,13,16,15,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:44ClSNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s3s7;s5;s11;s12;s12;s2s13;s2s14;s13;s14;s15;s16;s1s17;s18;s19s21;s20s22;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2334421 0.1514678 0.1028403 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= 18528 NPrTT= 92368 LenC2= 15809 LenP2D= 48986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.41D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 286 286 286 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1723.35713124418 -1723.43941159661 -0.082280352422 -1723.69653452932 -0.257122932718 -1723.68335331020 0.013181219128 -1723.72375598665 -0.040402676450 -1723.73050036818 -0.006744381529 -1723.73072222960 -0.000221861426 -1723.73078266564 -0.000060436037 -1723.73078434450 -0.000001678856 -1723.73075110961 0.000033234889 -1723.73076487830 -0.000013768694 -1723.73076177807 0.000003100235 -1723.73076547580 -0.000003697735 -1723.73076549106 -0.000000015260 -1723.73076549284 -0.000000001779 -1723.73076549301 -0.000000000168 -1723.73076549301 -0.000000000005 -1723.73076549303 -0.000000000022 -1723.73076549 18 1.716806467654e+03 -8.506594929179e+03 2.836818380290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 6.85D+02 1.18D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.33D+02 1.80D+00. 132 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 8.70D-01 1.37D-01. 132 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 9.89D-04 3.80D-03. 91 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.51D-07 3.43D-05. 10 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 3.02D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 6.69D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 632 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.096 -9.807 316.675 28.065 3.992 168.251 560.855 3.498 597.680 86.665 27.272 320.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7531.300S 2017-09-10T03:09:10.000+02:00 -100.70393 -88.10549 -13.98881 -9.97065 -9.95120 -9.94921 -9.93802 -9.93270 -9.92762 -9.92668 -9.92615 -9.92497 -9.91960 -9.91814 -9.91776 -9.91758 -9.91753 -9.91735 -9.91527 -9.91183 -9.91157 -9.90844 -9.89585 -9.89513 -9.18294 -7.70709 -7.00869 -6.99496 -6.99467 -5.73009 -5.72525 -5.71642 -0.85202 -0.82312 -0.80268 -0.77448 -0.75056 -0.73092 -0.72318 -0.69668 -0.69092 -0.68083 -0.67798 -0.65874 -0.62924 -0.59512 -0.56473 -0.56315 -0.56169 -0.55347 -0.54961 -0.52624 -0.49921 -0.47798 -0.45949 -0.45721 -0.44301 -0.44091 -0.43489 -0.42873 -0.41910 -0.41805 -0.40244 -0.39835 -0.38694 -0.38372 -0.36637 -0.36143 -0.36027 -0.35659 -0.34754 -0.34336 -0.34263 -0.34021 -0.33648 -0.33191 -0.32747 -0.32124 -0.31078 -0.30723 -0.30420 -0.29102 -0.28763 -0.27842 -0.27063 -0.26765 -0.26430 -0.26120 -0.23781 -0.23120 -0.21545 -0.18765 -0.16281 -0.07703 -0.05272 -0.05014 -0.04672 -0.01884 -0.00101 0.00234 0.02886 0.05279 0.07689 0.08390 0.08981 0.09410 0.09546 0.09977 0.10609 0.11318 0.11776 0.11821 0.12454 0.12984 0.13251 0.13568 0.14052 0.14266 0.14683 0.14995 0.15690 0.16964 0.17384 0.18461 0.18722 0.19134 0.19576 0.19931 0.20193 0.20555 0.21512 0.21834 0.22830 0.23400 0.23856 0.24329 0.24715 0.25210 0.26005 0.26491 0.26857 0.27173 0.27994 0.28314 0.28716 0.29156 0.29323 0.30548 0.30655 0.31537 0.32255 0.32641 0.33284 0.33520 0.34067 0.34280 0.34636 0.34878 0.35195 0.35610 0.36158 0.36396 0.36926 0.37079 0.37798 0.37916 0.38349 0.38613 0.39440 0.39578 0.40073 0.40548 0.41451 0.41841 0.42208 0.42536 0.43202 0.43435 0.44146 0.45419 0.46106 0.46224 0.46897 0.47903 0.48595 0.48875 0.49555 0.50234 0.51322 0.52223 0.52979 0.54143 0.54523 0.55711 0.55991 0.57186 0.58469 0.59186 0.61015 0.61546 0.62535 0.63550 0.63806 0.63970 0.65912 0.66272 0.67503 0.69208 0.69423 0.70905 0.71434 0.75288 0.75689 0.76949 0.78396 0.80717 0.81707 0.83536 0.84554 0.85449 0.86314 0.88120 0.88801 0.91795 0.92157 0.92440 0.94454 0.95113 0.95867 0.96871 0.98143 0.98904 0.99493 1.00333 1.01800 1.02893 1.05158 1.07838 1.09235 1.10403 1.11626 1.12555 1.13108 1.13433 1.14639 1.16361 1.16930 1.17471 1.19564 1.20445 1.20731 1.23514 1.24105 1.26699 1.28250 1.29630 1.34395 1.38735 1.41941 1.44410 1.47171 1.48739 1.52815 1.76078 5.12659 5.15307 5.26533 5.87523 5.90669 5.91024 7.52788 8.81685 22.28313 22.41587 22.46359 22.50278 22.54512 22.56485 22.58777 22.59623 22.60264 22.61560 22.63337 22.66576 22.66988 22.67469 22.67695 22.68842 22.70008 22.70460 22.76957 22.77562 22.79278 31.57381 191.80160 217.71975 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 Cl S N 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 -0.066116 0.202133 0.013303 -0.142361 -0.114529 -0.483589 -0.482552 -0.531914 -0.438575 -0.454337 -0.326348 0.185417 0.455878 0.383540 -0.405727 -0.374096 -0.360212 -0.384752 -0.259975 -0.286202 -0.116974 -0.263391 -0.239740 -0.236618 0.218723 0.253299 0.217974 0.210435 0.224503 0.208280 0.234473 0.238680 0.224996 0.230439 0.233275 0.229354 0.243999 0.274856 0.253023 0.254224 0.250853 0.232368 0.260000 0.233985 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 Cl S N C C C C C C C C C C C C C C C C C C C C C -0.066116 0.202133 0.013303 0.076362 0.138770 -0.055180 -0.049770 -0.058760 0.016860 0.008292 -0.082349 0.185417 0.455878 0.383540 -0.405727 -0.374096 -0.085356 -0.131728 -0.005752 -0.035350 -0.116974 -0.031024 0.020260 -0.002634 0.00000 -6.77564720e-01 7.08518216e-01 -5.58190155e-01 3.20096193e+02 -9.80733957e+00 3.16675158e+02 2.80645654e+01 3.99179125e+00 1.68251221e+02 -10.6102 -0.0014 -0.0011 -0.0008 4.8072 6.1726 24.0457 37.3154 44.8078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5502 37.2115 44.8014 49.2569 77.4656 91.9678 111.7745 132.6865 158.1693 180.4406 211.8295 225.2410 266.3906 281.4851 299.8032 308.3166 356.3477 363.4611 386.9613 397.8244 403.0666 416.5120 440.3425 447.8780 464.3628 489.8697 510.3854 538.9196 543.5827 561.8651 590.6770 610.0637 630.2943 656.0247 666.3985 703.7900 716.9475 743.7370 750.5778 763.2923 771.0680 791.2281 802.2340 809.1277 819.2853 854.5668 869.2280 872.3994 879.7160 902.1186 921.6808 931.7198 943.5716 945.1237 951.3658 972.9111 982.6685 989.2100 1008.9550 1026.2898 1037.9088 1041.7097 1045.6946 1054.9230 1078.2155 1084.2984 1119.7957 1126.0739 1129.8103 1140.8494 1157.5951 1173.7258 1183.3557 1194.2994 1213.2483 1223.4007 1233.9692 1257.5780 1260.1156 1270.8859 1293.5460 1302.9304 1306.8264 1310.3443 1313.5356 1315.8821 1328.1816 1340.5167 1346.0098 1356.1457 1364.1216 1372.0858 1396.4648 1424.5467 1445.3017 1459.4079 1460.6154 1462.5357 1469.1075 1475.5272 1488.4611 1555.3327 1568.0278 1583.5568 1599.3729 1619.3210 2978.3497 2986.0167 2992.7903 2999.9308 3000.4688 3001.4915 3020.0437 3033.5502 3037.7921 3058.0545 3065.8828 3070.4918 3077.3876 3132.0207 3142.7410 3147.7404 3155.9930 3164.3116 3169.3929 3176.8492 5.1289 3.9472 4.1819 5.4545 3.5108 5.9530 5.5779 6.1703 4.3921 2.6809 4.0942 5.7856 6.9104 5.8239 2.0222 6.5796 2.7928 7.0312 3.8833 2.7040 3.2776 4.7325 3.9470 3.3813 3.8233 4.3603 6.5000 4.7467 4.2138 3.8041 7.7297 4.8804 4.7709 5.8207 6.3281 6.3527 4.6050 2.9557 3.3833 2.1270 2.8387 2.2786 1.6251 1.3492 1.4180 2.3095 1.4533 2.6473 1.4458 1.6362 2.1471 4.3688 1.3468 1.8551 1.8887 2.0564 1.3374 2.4457 3.4942 5.0554 3.1177 4.8142 2.7166 2.4238 2.4680 1.9519 1.7218 1.9715 1.5419 1.5320 1.3212 1.0598 1.8856 1.6060 1.2862 1.2558 1.5391 1.3691 1.3666 1.4638 1.3434 1.3264 1.3082 1.4889 1.4016 1.3532 1.2884 1.3915 1.4461 2.3765 5.4896 4.5073 2.7215 2.2488 2.6846 1.7365 1.1523 1.2455 1.0918 1.0866 1.0898 6.8600 6.3402 7.3398 6.8300 7.8984 1.0599 1.0592 1.0611 1.0829 1.0610 1.0632 1.0838 1.1042 1.1037 1.1050 1.1051 1.1060 1.0881 1.0851 1.0897 1.0894 1.0944 1.0920 1.1006 1.0966 0.0015 0.0032 0.0049 0.0078 0.0124 0.0297 0.0411 0.0640 0.0647 0.0514 0.1082 0.1729 0.2889 0.2719 0.1071 0.3685 0.2089 0.5473 0.3426 0.2521 0.3137 0.4837 0.4509 0.3996 0.4857 0.6165 0.9976 0.8122 0.7336 0.7076 1.5890 1.0702 1.1167 1.4759 1.6557 1.8539 1.3946 0.9633 1.1230 0.7301 0.9944 0.8405 0.6162 0.5204 0.5608 0.9937 0.6470 1.1871 0.6592 0.7846 1.0746 2.2345 0.7065 0.9764 1.0072 1.1468 0.7609 1.4100 2.0958 3.1372 1.9788 3.0780 1.7502 1.5892 1.6905 1.3521 1.2721 1.4729 1.1597 1.1748 1.0431 0.8603 1.5557 1.3497 1.1155 1.1074 1.3808 1.2757 1.2786 1.3930 1.3244 1.3267 1.3163 1.5062 1.4248 1.3805 1.3391 1.4733 1.5436 2.5752 6.0186 4.9995 3.1269 2.6888 3.3041 2.1791 1.4484 1.5697 1.3884 1.3938 1.4226 9.7774 9.1846 10.8442 10.2937 12.2027 5.5397 5.5643 5.5996 5.7417 5.6278 5.6436 5.8242 5.9869 6.0007 6.0886 6.1204 6.1434 6.0714 6.2712 6.3411 6.3599 6.4224 6.4421 6.5140 6.5208 0.1695 0.0425 0.2618 0.4825 0.0447 1.0921 0.3196 0.1645 0.4782 0.3062 0.0809 0.8131 2.5525 0.3357 0.3926 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