Gaussian 09 GINC-KIMIK2035 CBGUSER 000029292 EM64L-G09RevD.01 3-May-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 323.73469999999975 0 1 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,21,19,18,15,17,20,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClSN2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28299.inp" -scrdir="/scratch/" chk=000029292.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 000029292 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 35 32 14 14 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 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 20 12 15 11 14 18 22 23 6 7 24 25 8 26 27 9 28 29 11 12 10 30 31 11 32 33 13 14 17 19 16 34 35 18 36 37 20 38 39 40 21 41 21 42 43 44 45 46 47 48 1.7204 1.825 1.8069 1.3598 1.3447 1.458 1.464 1.464 1.5288 1.528 1.0976 1.0968 1.504 1.0986 1.0904 1.5282 1.0972 1.0971 1.3922 1.3974 1.5277 1.097 1.0974 1.5055 1.0979 1.0966 1.4003 1.4051 1.4058 1.3923 1.5269 1.0953 1.0947 1.5292 1.0954 1.0978 1.3917 1.0859 1.0972 1.0982 1.3969 1.0886 1.389 1.087 1.0958 1.0962 1.0958 1.0944 1.0973 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 12 11 18 18 22 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 11 7 7 7 10 10 30 9 9 9 11 11 32 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 34 15 15 15 18 18 36 13 13 20 4 4 4 16 16 39 14 14 21 1 1 17 19 19 20 4 4 4 43 43 44 4 4 4 46 46 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 14 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 10 30 31 30 31 31 11 32 33 32 33 33 8 10 10 8 13 13 14 17 17 13 19 19 16 34 35 34 35 35 18 36 37 36 37 37 20 38 38 16 39 40 39 40 40 21 41 41 17 21 21 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 100.4021 119.4984 110.6149 110.6206 110.2821 113.9643 108.0068 110.7892 107.1966 110.0215 106.5055 113.0379 109.8577 107.3087 108.0739 114.5486 103.5608 114.8788 109.6018 108.0875 109.5827 108.0913 106.2252 122.7358 120.162 117.102 113.7576 110.0276 107.3463 110.7612 107.9959 106.6232 113.0883 108.0357 111.2691 108.3282 109.824 105.9869 122.8425 115.491 121.6665 119.9196 119.0965 120.9718 117.8877 121.7616 120.3507 121.6967 120.15 118.1533 110.7223 109.159 109.1676 110.0126 109.8667 107.8562 110.7756 106.7391 110.2492 111.447 109.6525 107.9039 120.4078 122.6693 116.9227 110.3646 109.59 111.1142 108.8135 109.6392 107.2403 121.6074 119.7794 118.6132 120.3989 120.0764 119.5246 119.9562 119.1161 120.9277 110.5377 112.181 110.6146 108.3687 106.5394 108.3999 111.9307 110.2841 112.6389 104.5145 109.6609 107.4063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 12 12 6 6 11 11 7 7 7 30 30 30 31 31 31 9 9 32 32 33 33 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 13 13 38 38 14 14 41 41 1 1 17 17 2 2 2 2 2 3 3 3 3 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 12 12 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 8 13 16 34 35 8 10 13 19 16 39 40 16 39 40 43 44 45 43 44 45 46 47 48 46 47 48 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 10 30 31 10 30 31 10 30 31 3 10 3 10 2 13 2 13 11 32 33 11 32 33 11 32 33 3 8 3 8 3 8 14 17 14 17 3 19 3 19 20 38 20 38 21 41 21 41 18 36 37 18 36 37 18 36 37 4 39 40 4 39 40 4 39 40 1 21 1 21 20 42 20 42 19 42 19 42 -88.7543 89.9949 179.9964 -58.7524 58.921 0.1719 -179.7781 0.0396 179.9901 178.5792 -61.6041 56.733 56.0821 175.8988 -65.7641 58.5341 -62.5406 176.2908 -178.7713 60.154 -61.0146 -74.5837 169.5135 49.5339 162.7251 46.8223 -73.1573 79.1357 -41.6634 -153.6059 -161.8725 77.3283 -34.6142 -45.5803 -166.3794 81.6781 -65.4913 58.3797 173.7415 175.0574 -61.0715 54.2902 59.6338 -176.4952 -61.1335 -63.2389 116.9339 58.5685 -121.2587 173.4168 -6.4104 65.6572 -59.2795 -174.9283 -58.2239 176.8394 61.1906 -173.5777 61.4856 -54.1632 179.8289 -0.2242 -0.3389 179.608 -1.1347 -179.8599 179.0287 0.3034 -80.0136 160.098 44.1493 44.5297 -75.3586 168.6926 160.9417 41.0534 -74.8954 -116.0923 63.9571 3.6283 -176.3223 118.9584 -60.9922 -178.8478 1.1303 -0.1122 179.8659 -0.0667 179.9818 179.9548 0.0034 -179.9594 0.2176 0.0182 -179.8048 -179.9699 0.0354 -0.0177 179.9876 -179.7355 58.7662 -58.178 59.5188 -61.9795 -178.9237 -59.0746 179.4271 62.4829 -179.1149 60.601 -56.4013 -60.4298 179.2861 62.2839 58.9774 -61.3067 -178.309 -179.9297 -0.0257 -0.0968 179.8073 0.0103 179.9921 -179.9949 -0.0131 179.916 -0.0655 0.0116 -179.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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 48 48 48 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= 19306 NPrTT= 94951 LenC2= 16089 LenP2D= 48485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.11D-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 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00318 0.00400 0.00556 0.00635 0.00675 0.00751 0.00825 0.00855 0.01004 0.01222 0.01521 0.01742 0.01965 0.02090 0.02111 0.02116 0.02156 0.02162 0.02184 0.02205 0.02217 0.02416 0.02506 0.02698 0.02703 0.03173 0.03778 0.03925 0.04318 0.04530 0.04725 0.04755 0.04895 0.04985 0.05154 0.05335 0.05408 0.05621 0.05990 0.06450 0.07048 0.07083 0.07221 0.07473 0.07515 0.08073 0.08322 0.08671 0.08691 0.08796 0.09503 0.09597 0.09683 0.10228 0.11011 0.11926 0.12530 0.12718 0.12880 0.13649 0.14179 0.14484 0.15800 0.15998 0.16000 0.16000 0.16005 0.16029 0.16046 0.16156 0.16614 0.17607 0.18874 0.19815 0.21173 0.22064 0.22254 0.22469 0.23357 0.24025 0.24145 0.24561 0.24738 0.24935 0.25004 0.25026 0.25241 0.26639 0.27014 0.28184 0.29045 0.29078 0.29557 0.30021 0.30224 0.30826 0.31182 0.31910 0.33796 0.33832 0.33915 0.33919 0.33953 0.33972 0.33975 0.33993 0.34014 0.34025 0.34038 0.34069 0.34094 0.34128 0.34139 0.34157 0.34183 0.34248 0.34260 0.34373 0.34518 0.34849 0.34994 0.35161 0.35298 0.36391 0.36558 0.39360 0.40199 0.41992 0.43145 0.44678 0.45259 0.45649 0.46425 0.46945 0.49491 0.52471 0.54567 RFO step: Lambda=-2.44015938D-08. 1 2 0.00059690 0.00000041 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.45110 3.50845 3.61546 2.54766 2.61846 2.80056 2.79364 2.79284 2.94752 2.92251 2.09346 2.09533 2.86967 2.09663 2.08473 2.92151 2.09872 2.09484 2.75168 2.65858 2.94025 2.09386 2.09301 2.87075 2.08461 2.09675 2.72905 2.73633 2.70572 2.70402 2.90349 2.08636 2.08544 2.92316 2.09041 2.09021 2.62917 2.06747 2.09373 2.12337 2.63902 2.06712 2.69180 2.06659 2.08770 2.11710 2.08746 2.08390 2.08705 2.11800 1.72329 2.07377 1.94750 1.97827 1.94711 2.00140 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2.94748 2.92250 2.09346 2.09531 2.86969 2.09662 2.08470 2.92148 2.09871 2.09484 2.75173 2.65855 2.94027 2.09384 2.09301 2.87072 2.08460 2.09674 2.72902 2.73628 2.70572 2.70401 2.90352 2.08635 2.08544 2.92313 2.09039 2.09022 2.62913 2.06747 2.09371 2.12337 2.63900 2.06712 2.69181 2.06658 2.08769 2.11708 2.08745 2.08390 2.08705 2.11798 1.72325 2.07378 1.94750 1.97822 1.94711 2.00141 1.88213 1.90698 1.88934 1.91969 1.85852 1.99249 1.89216 1.90326 1.91403 1.89136 1.86652 2.01248 1.89284 1.90035 1.89498 1.90124 1.85567 2.08128 2.14588 2.05585 1.99852 1.92303 1.89022 1.90404 1.88460 1.85783 1.99240 1.91248 1.89812 1.85512 1.92582 1.87633 2.15354 2.01774 2.11175 2.11521 2.06958 2.09831 2.04729 2.15995 2.07594 2.13741 2.05962 2.08614 1.90767 1.87120 1.87255 1.95159 1.95156 1.90586 1.93401 1.90518 1.92804 1.92779 1.89195 1.87606 2.08091 2.08106 2.12095 1.97152 1.87275 1.95059 1.89697 1.90338 1.86467 2.11089 2.05286 2.11943 2.07966 2.05959 2.14392 2.06846 2.11755 2.09716 1.91513 1.97972 1.91287 1.88552 1.88473 1.88329 1.92932 1.90734 1.97373 1.87737 1.88787 1.88529 -1.74147 1.41359 -3.01487 -0.89635 1.14902 0.00995 3.13230 0.00513 3.14104 -2.92624 -0.83596 1.20272 1.14119 -3.05171 -1.01303 0.99337 -1.11706 3.06018 -3.05727 1.11549 -0.99045 -1.06684 -3.12980 1.05277 3.00039 0.93743 -1.16319 1.42200 -0.71696 -2.74324 -2.75535 1.38887 -0.63740 -0.74202 -2.88098 1.37593 -1.07530 1.05317 3.06541 3.10603 -1.04869 0.96355 1.08195 -3.07276 -1.06052 -1.14318 1.97777 0.98381 -2.17843 3.01549 -0.14674 1.06522 -1.08862 -3.11420 -1.06210 3.06724 1.04166 -3.07596 1.05338 -0.97220 3.11143 -0.00993 -0.01058 -3.13194 0.03017 -3.12511 -3.13178 -0.00387 -1.39917 2.80596 0.75952 0.76483 -1.31322 2.92353 2.77713 0.69908 -1.34735 -1.96893 1.15392 0.14130 -3.01903 2.17055 -0.98977 -3.13753 0.00649 0.01739 -3.12177 -0.01858 3.12877 3.12071 -0.01512 -3.12951 0.03654 0.01454 -3.10259 -3.13120 0.00762 0.00489 -3.13948 3.09979 0.97296 -1.08633 1.03070 -1.09613 3.12777 -1.11265 3.04371 0.98442 2.98909 0.91279 -1.11400 -1.18057 3.02632 0.99953 0.87062 -1.20568 3.05072 -3.13876 -0.00385 -0.02220 3.11271 0.00584 3.14113 -3.13286 0.00242 3.12845 -0.00691 -0.00653 3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.002920 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.263386e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 20 12 15 11 14 18 22 23 6 7 24 25 8 26 27 9 28 29 11 12 10 30 31 11 32 33 13 14 17 19 16 34 35 18 36 37 20 38 39 40 21 41 21 42 43 44 45 46 47 48 1.8262 1.8566 1.9132 1.3482 1.3856 1.482 1.4783 1.4779 1.5598 1.5465 1.1078 1.1088 1.5186 1.1095 1.1032 1.546 1.1106 1.1085 1.4561 1.4069 1.5559 1.108 1.1076 1.5191 1.1031 1.1096 1.4442 1.448 1.4318 1.4309 1.5365 1.1041 1.1036 1.5469 1.1062 1.1061 1.3913 1.0941 1.108 1.1236 1.3965 1.0939 1.4244 1.0936 1.1048 1.1203 1.1046 1.1028 1.1044 1.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 12 11 18 18 22 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 11 7 7 7 10 10 30 9 9 9 11 11 32 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 34 15 15 15 18 18 36 13 13 20 4 4 4 16 16 39 14 14 21 1 1 17 19 19 20 4 4 4 43 43 44 4 4 4 46 46 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 14 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 10 30 31 30 31 31 11 32 33 32 33 33 8 10 10 8 13 13 14 17 17 13 19 19 16 34 35 34 35 35 18 36 37 36 37 37 20 38 38 16 39 40 39 40 40 21 41 41 17 21 21 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 98.7374 118.818 111.5835 113.3468 111.5613 114.6719 107.8396 109.2617 108.2504 109.9906 106.485 114.1635 108.4119 109.0489 109.6653 108.3652 106.9441 115.3062 108.4509 108.8841 108.5732 108.932 106.3243 119.2494 122.9475 117.793 114.507 110.183 108.2989 109.0935 107.9798 106.4463 114.1555 109.577 108.7545 106.2886 110.3424 107.5065 123.3898 115.6065 120.9941 121.188 118.5859 120.2216 117.3026 123.7562 118.9411 122.464 118.009 119.5263 109.2966 107.2169 107.29 111.82 111.8172 109.194 110.8136 109.1612 110.4715 110.4525 108.3946 107.4898 119.2298 119.2395 121.5154 112.9592 107.2983 111.7615 108.6878 109.0561 106.8395 120.9456 117.6242 121.43 119.1553 118.0086 122.835 118.5156 121.3224 120.161 109.7298 113.4318 109.6002 108.0311 107.9856 107.9029 110.5443 109.2793 113.0871 107.5643 108.1681 108.0193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 12 12 6 6 11 11 7 7 7 30 30 30 31 31 31 9 9 32 32 33 33 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 13 13 38 38 14 14 41 41 1 1 17 2 2 2 2 2 3 3 3 3 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 12 12 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 8 13 16 34 35 8 10 13 19 16 39 40 16 39 40 43 44 45 43 44 45 46 47 48 46 47 48 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 10 30 31 10 30 31 10 30 31 3 10 3 10 2 13 2 13 11 32 33 11 32 33 11 32 33 3 8 3 8 3 8 14 17 14 17 3 19 3 19 20 38 20 38 21 41 21 41 18 36 37 18 36 37 18 36 37 4 39 40 4 39 40 4 39 40 1 21 1 21 20 42 20 42 19 42 19 -99.7942 80.9714 -172.7801 -51.3951 65.7944 0.5755 179.4609 0.2925 179.9655 -167.6324 -47.8705 68.9385 65.4114 -174.8267 -58.0177 56.9088 -64.0103 175.328 -175.1712 63.9098 -56.7519 -61.1234 -179.3206 60.3247 171.9088 53.7115 -66.6432 81.4702 -41.0836 -157.181 -157.8745 79.5716 -36.5257 -42.5189 -165.0728 78.8299 -61.6056 60.3441 175.6398 177.9659 -60.0843 55.2113 61.9951 -176.0551 -60.7594 -65.5042 113.3128 56.363 -124.8199 172.7697 -8.4133 61.0361 -62.3716 -178.4286 -60.848 175.7443 59.6874 -176.2349 60.3574 -55.6996 178.2671 -0.5604 -0.6107 -179.4382 1.7215 -179.0565 -179.4453 -0.2233 -80.17 160.7686 43.5154 43.8207 -75.2408 167.506 159.1181 40.0567 -77.1965 -112.8051 66.1093 8.1011 -172.9845 124.3695 -56.7162 -179.7563 0.3834 1.0017 -178.8586 -1.0686 179.2631 178.7987 -0.8695 -179.3072 2.0974 0.8346 -177.7608 -179.4013 0.4407 0.2817 -179.8763 177.6368 55.7772 -62.2136 59.0824 -62.7772 179.232 -63.7197 174.4206 56.4298 171.3021 52.3424 -63.7859 -67.5978 173.4425 57.3142 49.9216 -69.0381 174.8336 -179.8358 -0.2188 -1.2735 178.3435 0.3365 179.9747 -179.4995 0.1388 179.2439 -0.3987 -0.3773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.73469999999975 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,21,19,18,15,17,20,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClSN2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.423436 0.000000 5.885076 4.592932 0.000000 8.286030 5.198922 8.961018 0.000000 8.601758 4.102405 4.430201 6.948517 0.000000 7.668843 3.076392 3.802265 6.992800 1.528845 0.000000 9.494093 5.439744 4.503103 8.387909 1.528050 2.563208 0.000000 6.419054 2.797776 2.416747 7.249639 2.529602 1.503958 3.260925 0.000000 8.963015 5.751615 3.497692 9.082693 2.575864 3.172018 1.528185 3.155396 0.000000 8.140552 5.327852 2.424367 9.419952 3.169143 2.995872 2.559369 2.530865 1.527716 0.000000 6.677276 4.075938 1.359800 8.428643 3.165241 2.542564 3.267380 1.392200 2.530653 1.505473 0.000000 5.155478 1.825023 2.768157 6.579383 3.583803 2.515265 4.557569 1.397406 4.438885 3.784802 2.379827 0.000000 4.014180 2.788721 2.401646 7.247231 4.766889 3.809575 5.541981 2.434651 5.078406 4.255922 2.752549 1.400289 0.000000 4.540596 4.088806 1.344704 8.439461 5.076601 4.280924 5.476943 2.776968 4.649365 3.677693 2.336240 2.403242 1.405065 0.000000 5.828089 1.806914 5.214371 3.802100 4.097768 3.712496 5.511392 3.555912 5.882152 5.875805 4.718904 2.790424 3.560426 4.737691 0.000000 6.584461 2.747540 6.726528 2.452739 5.136936 4.834737 6.629010 4.948865 7.204693 7.286179 6.187200 4.189716 4.948726 6.202030 1.526935 0.000000 2.705488 3.054122 3.676982 7.026234 5.938867 4.966396 6.851700 3.728931 6.447517 5.660366 4.158010 2.451446 1.405822 2.438589 3.723465 4.861508 0.000000 7.351100 4.131555 7.561417 1.458038 5.751168 5.810232 7.163899 5.942775 7.740904 8.063711 7.058371 5.299752 5.951242 7.077894 2.515207 1.529153 5.853940 0.000000 3.997444 5.185937 2.372227 9.284213 6.426892 5.673170 6.750736 4.169216 5.774945 4.793539 3.614349 3.668702 2.399749 1.392305 5.750176 7.150870 2.772387 7.947287 0.000000 1.720366 4.440278 4.164777 8.044007 7.129625 6.211879 7.903726 4.862230 7.295134 6.436170 4.989895 3.718015 2.427722 2.820240 4.970622 6.049423 1.391728 6.901617 2.412144 0.000000 2.698926 5.338458 3.656908 9.118162 7.337232 6.506548 7.858761 5.036335 7.005734 6.071610 4.771074 4.187856 2.787798 2.434839 5.857412 7.096226 2.402416 7.879722 1.396890 1.389026 0.000000 9.189923 6.484113 9.882885 1.464018 7.799919 8.058092 9.145586 8.302597 9.815488 10.309213 9.386845 7.700272 8.296369 9.392781 4.917439 3.760128 8.081032 2.402570 10.173395 8.997382 10.003629 0.000000 7.771726 5.349107 9.357889 1.463973 7.857748 7.649593 9.340045 7.752363 9.946218 10.090393 8.954242 6.865852 7.375718 8.657319 4.238698 2.831820 6.894718 2.402616 9.379481 7.809577 9.012943 2.402597 0.000000 9.355269 4.468777 5.494820 6.721964 1.097600 2.139992 2.128706 3.433140 3.485008 4.157605 4.211906 4.349344 5.631282 6.080255 4.375286 5.126843 6.707367 5.682672 7.443465 7.966722 8.286545 7.558609 7.711063 0.000000 8.174276 3.977635 4.381567 6.317695 1.096841 2.175038 2.164636 2.695170 2.832690 3.558847 3.313058 3.480937 4.533646 4.879747 3.543930 4.629880 5.611112 5.040213 6.157482 6.755339 6.988327 7.058647 7.279737 1.758367 0.000000 8.292369 3.825486 4.105744 7.938582 2.164559 1.098588 2.688031 2.119899 3.314382 2.917832 2.816791 3.216641 4.417488 4.738421 4.721103 5.771408 5.609912 6.819771 6.105771 6.806941 7.016022 9.043856 8.555781 2.589895 3.070631 0.000000 7.635935 2.516916 4.608290 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9.260068 6.508537 5.763191 6.826032 4.248271 5.818871 4.838443 3.647727 3.784164 2.487254 1.430908 5.770081 7.117268 2.846126 7.850306 0.000000 1.826245 4.548295 4.197178 7.837555 7.221459 6.312780 7.992264 4.905478 7.355403 6.477208 5.016930 3.784247 2.435422 2.812456 4.864031 5.849836 1.391298 6.585565 2.424579 0.000000 2.794178 5.494901 3.701331 8.987113 7.438804 6.621513 7.948795 5.117692 7.061586 6.122169 4.812252 4.305670 2.863318 2.460254 5.824654 6.982274 2.472632 7.655820 1.396507 1.424440 0.000000 8.931156 6.618698 10.055521 1.478333 8.341966 8.526599 9.694042 8.565648 10.300066 10.685262 9.674085 7.814427 8.289809 9.427388 4.959850 3.828353 7.975414 2.448188 10.149966 8.822628 9.886687 0.000000 7.657137 5.707414 9.726873 1.477906 8.580846 8.315729 10.060297 8.210144 10.597386 10.635592 9.428351 7.194379 7.571956 8.893032 4.508438 3.065318 6.978543 2.473150 9.557756 7.823990 9.093751 2.444486 0.000000 9.571260 4.582828 5.538808 7.424622 1.107811 2.172281 2.166119 3.477481 3.538893 4.192082 4.273484 4.397025 5.707898 6.139877 4.762298 5.680380 6.842017 6.427489 7.533117 8.064297 8.396744 8.176170 8.492577 0.000000 8.332519 4.066468 4.394946 6.864100 1.108800 2.191650 2.189437 2.713927 2.891565 3.588111 3.349423 3.492894 4.565299 4.895298 3.856057 5.057527 5.694756 5.640583 6.199620 6.798157 7.044919 7.541945 7.941543 1.775894 0.000000 8.542639 3.994345 4.125973 8.520521 2.181049 1.109487 2.717494 2.161242 3.297465 2.863134 2.830706 3.309692 4.527265 4.806630 5.102619 6.246301 5.781164 7.397239 6.206768 6.934205 7.148345 9.557496 9.263349 2.622768 3.084349 0.000000 7.809232 2.573957 4.604409 6.790023 2.184737 1.103190 3.513552 2.139795 4.266327 4.062276 3.463192 2.639732 4.078091 4.841966 3.559354 4.542179 5.078103 5.736501 6.256166 6.394987 6.927686 7.877974 7.519634 2.352886 2.642735 1.778037 0.000000 10.328841 6.040412 5.049617 9.713958 2.170797 2.852907 1.110596 3.806684 2.171935 2.852772 3.791137 5.163086 6.217048 6.113178 6.576674 7.758962 7.587944 8.576938 7.413441 8.609596 8.565164 10.473706 10.721717 2.480127 3.093706 2.517426 3.701630 0.000000 10.464221 6.363445 5.417191 9.183166 2.174934 3.550899 1.108539 4.325582 2.175095 3.546033 4.307657 5.530827 6.502565 6.397834 6.370710 7.527006 7.809614 8.041759 7.626839 8.786474 8.735904 9.720800 10.346309 2.453652 2.517240 3.740500 4.316338 1.776054 0.000000 8.696777 5.862044 3.374955 9.169183 2.896984 3.607580 2.190858 3.389628 1.108023 2.185512 2.715696 4.459762 4.931631 4.421486 5.858794 7.291289 6.253078 7.802195 5.440318 6.952408 6.631602 9.754304 10.179548 3.872041 2.736032 3.992774 4.590738 3.095348 2.517356 0.000000 10.062086 7.005771 4.249422 10.654299 3.539342 4.199393 2.166119 4.304779 1.107575 2.170598 3.479584 5.602704 6.161661 5.532644 7.305489 8.706620 7.564790 9.338611 6.530896 8.260772 7.837598 11.284411 11.669109 4.324512 3.869668 4.119097 5.266807 2.479477 2.457721 1.774634 0.000000 8.440080 6.278235 2.421607 10.692268 4.254108 4.054106 3.522603 3.456989 2.188145 1.103127 2.112986 4.562382 4.734516 3.805900 6.954811 8.454165 6.110703 9.294374 4.660847 6.615717 6.028195 11.517678 11.460715 5.263917 4.557018 3.896553 5.117572 3.731454 4.328273 2.618590 2.378063 0.000000 8.847802 5.602212 3.190004 10.227291 3.318905 2.894035 2.731614 2.874445 2.182220 1.109554 2.170435 4.196924 4.847497 4.390693 6.548767 7.930697 6.258489 8.937635 5.554837 7.062557 6.794928 11.157338 10.995469 4.146335 4.006096 2.367215 3.922898 2.533844 3.752101 3.086154 2.608844 1.784483 0.000000 4.901809 2.475840 5.034771 4.224130 5.007019 4.612290 6.264438 3.944643 6.340396 6.197707 4.892051 2.902633 3.108514 4.267106 1.104055 2.200154 3.000694 2.801911 5.072581 4.053590 4.998925 5.189943 4.750277 5.474701 4.282684 5.643340 4.299398 7.047574 6.765017 5.851180 7.418186 6.883403 6.753314 0.000000 6.606376 2.476551 5.257671 4.161557 3.664024 3.611900 5.056867 3.531497 5.507749 5.677718 4.669503 3.042831 3.910248 4.936110 1.103570 2.199749 4.338564 2.838978 6.045965 5.541118 6.313852 5.057444 5.091602 3.906135 2.932256 4.700062 3.213033 5.822084 5.432003 5.132440 6.577701 6.552526 6.121624 1.799429 0.000000 5.780364 2.939402 7.137612 2.857617 6.424113 5.843595 7.900464 5.582459 8.311232 8.108869 6.827902 4.477014 4.920882 6.315156 2.167972 1.106196 4.453004 2.193704 7.111896 5.530467 6.794043 4.259930 2.827471 6.527662 5.919289 6.745558 5.080092 8.492540 8.405705 8.013346 9.414802 8.917605 8.410907 2.549160 3.099525 0.000000 7.290974 3.020048 7.330358 2.690750 5.483551 5.155213 7.017040 5.352219 7.724204 7.761467 6.713099 4.621855 5.499485 6.815202 2.184696 1.106092 5.473970 2.167045 7.856695 6.715378 7.827802 4.011019 3.318223 5.326222 5.051242 6.051486 4.279519 7.554206 7.398757 7.519754 8.795502 8.703411 7.968153 3.113578 2.528696 1.783971 0.000000 2.928866 2.685988 4.660427 6.111518 6.263650 5.260381 7.369989 4.175736 7.157053 6.421965 4.911550 2.779853 2.185716 3.470898 3.161563 3.942154 1.094059 4.955141 3.939884 2.173482 3.466599 7.287728 6.068540 6.886809 5.881626 5.979252 4.998790 7.934915 8.158444 6.871557 8.200559 6.903924 6.829934 2.650522 4.059999 3.524564 4.711599 0.000000 7.571659 4.513849 7.593095 2.097699 5.867520 6.074745 7.204852 6.076654 7.746298 8.120482 7.145865 5.451762 6.041254 7.102329 2.704483 2.172248 6.021632 1.107954 7.969004 7.013326 7.940994 2.570023 3.400807 5.842497 5.027196 7.142926 5.551833 8.019994 7.307946 7.217533 8.747535 8.956143 8.617567 3.034099 2.551267 3.094191 2.545894 5.511062 0.000000 6.230200 4.551504 7.579943 2.166474 6.885193 6.793050 8.210494 6.426201 8.495170 8.615954 7.417033 5.470175 5.672998 6.792473 2.809469 2.188688 5.246715 1.123640 7.404759 6.025492 7.078741 2.812996 2.757127 7.063040 6.040297 7.858654 6.290913 9.042690 8.465881 7.903595 9.534934 9.335057 9.178739 2.614556 3.247433 2.510890 3.093558 4.646232 1.792045 0.000000 4.971101 6.297126 2.601266 10.231204 6.955986 6.318682 7.040115 4.845575 5.848972 4.863250 3.946312 4.635645 3.464187 2.166921 6.720692 8.113459 3.939621 8.797982 1.093870 3.432269 2.177139 11.063926 10.584489 8.027681 6.687754 6.663638 6.945800 7.601271 7.806257 5.472227 6.399843 4.442202 5.621091 6.032946 6.891257 8.162844 8.835053 5.033308 8.840513 8.343590 0.000000 2.908975 6.547019 4.588462 9.778901 8.481799 7.696083 8.926253 6.185973 7.954034 7.014061 5.784505 5.399224 3.956591 3.459224 6.805417 7.897508 3.451796 8.480609 2.175781 2.188676 1.093591 10.621613 9.813976 9.456276 8.065155 8.200171 8.020237 9.549470 9.689093 7.486354 8.662540 6.802040 7.707565 5.919796 7.314072 7.655588 8.788413 4.355761 8.793983 7.812260 2.535420 0.000000 9.397432 6.688491 9.874345 2.123362 7.824486 8.197829 9.106931 8.345504 9.771948 10.302107 9.412588 7.756716 8.329338 9.383265 4.966118 4.045280 8.195197 2.675560 10.179513 9.093160 10.057949 1.104764 3.398877 7.606945 6.999989 9.231649 7.615187 9.905834 9.027773 9.215003 10.708095 11.149475 10.786402 5.263043 4.818966 4.716328 4.127321 7.604695 2.314504 3.167414 11.037380 10.832394 0.000000 8.603398 7.014474 10.134547 2.181236 8.838753 9.015606 10.136809 8.885106 10.597181 10.958023 9.892879 8.061989 8.353721 9.426059 5.269843 4.282835 7.929826 2.794670 10.007607 8.623511 9.650997 1.120321 2.790883 8.792057 7.959821 10.081008 8.448291 10.983285 10.168646 9.959596 11.573517 11.715838 11.517677 5.265557 5.434013 4.607606 4.708185 7.296247 2.979974 2.698595 10.898817 10.297498 1.800510 0.000000 9.789206 7.433867 11.080466 2.121626 9.206164 9.379072 10.581165 9.500606 11.266591 11.658267 10.660231 8.748566 9.266121 10.447059 5.888304 4.626942 8.915471 3.401777 11.181833 9.773103 10.885492 1.104636 2.669354 8.951205 8.459983 10.375841 8.662945 11.314531 10.588557 10.760300 12.248131 12.520153 12.080795 6.189065 6.009721 4.951636 4.646153 8.163742 3.581651 3.821169 12.115043 11.614123 1.787279 1.798943 0.000000 7.252081 5.071060 9.338576 2.131699 8.290478 7.847535 9.802698 7.745139 10.347046 10.255431 9.016832 6.685181 7.101888 8.487132 4.201796 2.736515 6.488982 2.752075 9.191797 7.402528 8.726934 3.401049 1.102753 8.208605 7.761161 8.728489 6.989344 10.384364 10.189891 10.021627 11.438393 11.092910 10.533784 4.542152 4.920717 2.213762 2.893275 5.501973 3.762960 3.129703 10.249297 9.482888 4.230969 3.825856 3.645843 0.000000 8.657449 6.670390 10.797538 2.117023 9.439059 9.213550 10.930127 9.204044 11.548391 11.628986 10.455391 8.224067 8.649873 9.982499 5.531060 4.043386 8.056739 3.417469 10.658341 8.897319 10.181726 2.640589 1.104420 9.259131 8.826947 10.135434 8.369747 11.562392 11.172405 11.150310 12.611214 12.481948 11.953624 5.834598 6.049233 3.827057 4.098153 7.122926 4.206101 3.767043 11.687539 10.888563 3.639662 3.071517 2.385038 1.780695 0.000000 7.090129 6.031632 9.732008 2.177031 9.050281 8.757866 10.484632 8.466684 10.874926 10.862886 9.585908 7.358185 7.524236 8.793148 4.764853 3.510781 6.776298 2.792649 9.301526 7.448220 8.710319 2.807903 1.120796 9.082524 8.340040 9.735975 8.044609 11.206215 10.790784 10.377463 11.945933 11.611538 11.303810 4.746945 5.432822 3.138960 4.045726 5.902889 3.762904 2.604468 10.319042 9.334986 3.823901 2.692577 3.143552 1.800835 1.800483 0.000000 0.2045423 0.1399368 0.0902977 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= 280 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 94951 LenC2= 15900 LenP2D= 47648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.62D-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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1704.82904935287 -1704.95412764592 -0.125078293052 -1705.25630586140 -0.302178215483 -1705.24530609167 0.010999769738 -1705.27302397751 -0.027717885848 -1705.27831310614 -0.005289128629 -1705.27847525841 -0.000162152272 -1705.27851977710 -0.000044518683 -1705.27852333244 -0.000003555342 -1705.27903279245 -0.000509460012 -1705.27904218276 -0.000009390306 -1705.27904075386 0.000001428901 -1705.27904251211 -0.000001758250 -1705.27904252391 -0.000000011803 -1705.27904252593 -0.000000002020 -1705.27904252610 -0.000000000171 -1705.27904252620 -0.000000000100 -1705.27904252619 0.000000000014 -1705.27904253 18 1.700225752127e+03 -8.378738717995e+03 2.787431008594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. 5.83048821e-01 -8.34457365e-01 5.97115065e-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 17 16 7 7 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 1 1 0.021594164 0.039759691 -0.003860887 -0.005982163 0.008213466 -0.036300422 -0.019136910 -0.031974011 0.004281535 0.008725263 -0.003450721 -0.003268494 -0.001693257 -0.011074137 -0.001551892 -0.007799536 -0.006706926 -0.001837736 0.003898802 -0.002483316 0.008966982 0.039046299 0.003485843 -0.022489733 -0.000910670 -0.010997919 -0.002800354 -0.007099230 0.007551961 0.004763907 -0.040328096 0.008618201 0.017963062 0.013306393 -0.017038516 -0.005021530 0.022044249 0.011190630 -0.009735562 -0.001680713 0.000831493 0.000884638 0.012372175 -0.007874419 0.023862696 -0.010699592 0.001541733 0.000344522 0.008789439 0.024761860 0.000912490 -0.005837834 -0.006495294 -0.012115466 -0.014833460 0.029451109 0.012879941 -0.000174992 -0.037865859 -0.006594576 -0.027899461 -0.001907899 0.013791615 0.004832168 -0.009659333 -0.002301830 0.013671140 -0.002159864 -0.011264902 0.005914632 -0.003807031 -0.002069632 0.002943153 0.004229343 0.005171376 -0.006787116 -0.006861530 -0.002560336 0.005241288 0.012313438 -0.001379620 -0.003117212 -0.002537123 -0.006504400 0.002049096 -0.006747074 0.004346267 0.001658029 0.004370313 0.004824941 -0.005126819 -0.003403458 0.003625747 -0.002350060 0.005751240 0.000228038 0.000520651 -0.006581515 -0.006622501 -0.001389062 0.004475340 0.004880566 -0.002871273 -0.006063020 0.003466714 0.003787476 0.004324924 -0.002752747 0.002257227 -0.003608642 -0.003480135 0.004313519 -0.006628506 -0.004175783 0.000070984 -0.006161043 0.003096771 -0.004105601 0.011599776 0.010822258 -0.003477637 -0.003290289 0.001109365 -0.001396560 0.005052065 0.001566081 -0.003248609 -0.004937933 0.002780453 -0.000078724 0.009957950 0.011527499 0.005160117 0.001056705 -0.002513761 -0.005110106 0.000691393 -0.003339605 0.005879978 -0.001460865 0.002309993 -0.004941548 0.012547767 0.006134447 0.040328096 0.011421207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1705.30962322731 -1705.30961535202 0.000007875294 -1705.31024288851 -0.000627536486 -1705.31024864692 -0.000005758409 -1705.31024779600 0.000000850914 -1705.31024967911 -0.000001883112 -1705.31025000887 -0.000000329753 -1705.31025001416 -0.000000005294 -1705.31025001434 -0.000000000183 -1705.31025001460 -0.000000000253 -1705.31025001454 0.000000000055 -1705.31025001 11 1.698483510985e+03 -8.286153503796e+03 2.742230966158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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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16.580492 29.817020 34.866121 57.410073 57.412347 57.401371 57.417537 57.396461 57.402115 57.417445 57.397662 57.408720 57.403034 57.403723 57.375262 57.377150 57.395831 57.402084 57.384715 57.394233 57.387957 57.392582 80.072211 80.067824 495.382117 561.940555 1.698483510985D+03 PT6848.900S Wed May 3 08:09:19 2017 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 Cl S N N 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 H H -0.002810 0.222206 0.005016 -0.040331 -0.395633 -0.577440 -0.399045 0.425981 -0.407871 -0.516551 -0.050544 -0.493018 0.434507 -0.116274 -0.714016 -0.367000 -0.285277 -0.359573 -0.317649 -0.239473 -0.214099 -0.638140 -0.665458 0.213668 0.204351 0.214876 0.261621 0.196893 0.209860 0.217514 0.212865 0.247044 0.209645 0.269400 0.264644 0.234184 0.234103 0.281459 0.222907 0.173889 0.267568 0.257964 0.228328 0.191989 0.230821 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0.51314 0.26341 0.51549 0.24913 0.51306 0.26556 0.50802 0.30491 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 Cl S N N 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 H H -0.064240 0.178187 -0.020015 -0.081549 -0.384229 -0.554714 -0.388185 0.372816 -0.394131 -0.501716 -0.038476 -0.440253 0.444750 -0.120833 -0.663837 -0.355378 -0.310861 -0.325123 -0.305213 -0.151101 -0.230422 -0.613984 -0.624436 0.209866 0.200829 0.206049 0.240790 0.188989 0.206741 0.212952 0.209099 0.240559 0.200009 0.270788 0.262349 0.221065 0.229729 0.284076 0.205044 0.175003 0.269693 0.259627 0.224463 0.187958 0.223449 0.235375 0.221374 0.187068 0.00000 5.13912108e-01 -1.03729873e+00 6.17854143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3062 -2.6366 1.5704 3.3352 -145.5236 -151.9550 -155.4288 5.6912 4.1307 1.6084 5.4455 -0.9859 -4.4597 5.6912 4.1307 1.6084 -18.7020 -119.8355 28.5734 -66.5075 7.8986 32.6423 -28.3624 -22.9708 20.0365 -22.5050 -8789.2073 -6101.8195 -876.1869 -187.9498 108.9314 -369.4891 -5.9615 12.8716 -59.0004 -2433.8986 -1658.4809 -1123.2229 -25.9313 -38.8365 -122.4860 0 -1705.31025 5.719E-9 1.218E-5 4.0486142,-0.7329556,-3.3156586,4.2312631,3.0710793,1.195802 C01[X(C19H25Cl1N2S1)] 0.5139121 -1.0372987 0.6178541 @ 0.000014992 0.000026221 -0.000013290 0.000013952 0.000012965 -0.000011306 0.000011605 -0.000007113 -0.000016003 -0.000006244 -0.000011113 0.000008220 -0.000003721 0.000013673 0.000007557 0.000012686 -0.000012100 0.000005116 -0.000010920 0.000015547 -0.000000199 0.000023056 0.000007727 -0.000006028 0.000005542 -0.000002743 0.000005305 0.000005145 0.000015829 -0.000006741 -0.000026865 -0.000000174 0.000026748 -0.000049265 -0.000008783 0.000026352 -0.000011041 -0.000005051 -0.000002295 0.000025148 0.000009932 -0.000023548 -0.000005676 -0.000006713 0.000011189 0.000039426 0.000002664 0.000016432 0.000012219 0.000027923 -0.000008891 -0.000005857 0.000005070 -0.000001874 0.000009610 0.000004215 -0.000011588 -0.000015402 -0.000059904 -0.000015052 -0.000008395 0.000010151 -0.000004765 0.000008323 0.000004669 0.000020407 -0.000002906 -0.000002653 0.000008124 0.000000603 -0.000000655 0.000007233 -0.000007184 -0.000000835 0.000001012 0.000003160 -0.000001689 0.000000755 -0.000010149 -0.000010491 0.000007513 0.000002929 -0.000000162 0.000015829 0.000000349 -0.000000490 0.000007621 -0.000005617 0.000001037 -0.000004765 -0.000006090 0.000008278 0.000006238 -0.000000168 -0.000000820 -0.000004622 -0.000001676 0.000003371 0.000005122 0.000000446 0.000001158 -0.000013568 0.000001252 -0.000004089 -0.000004598 -0.000006133 -0.000006828 0.000001105 -0.000003892 -0.000005403 -0.000002859 0.000002570 -0.000012829 -0.000005423 -0.000007530 0.000010315 0.000002264 0.000004252 -0.000002306 0.000002341 -0.000002093 -0.000003848 -0.000014167 0.000008846 0.000004626 -0.000021516 -0.000001527 0.000002750 0.000004597 -0.000005530 -0.000002876 -0.000004253 -0.000005213 -0.000000602 0.000004918 0.000001139 -0.000007876 0.000000717 0.000002235 0.000000890 0.000000938 -0.000000391 -0.000010866 -0.000006302 323.73469999999975 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,21,19,18,15,17,20,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClSN2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000029292 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.73469999999975 0 1 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,21,19,18,15,17,20,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClSN2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29069.inp" -scrdir="/scratch/" chk=000029292-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 000029292 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 35 32 14 14 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 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 (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| 0.000529 0.000115 0.109795 0.024817 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.239110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.1287888908 296 676 296 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 48 48 48 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 0 323.73469999999975 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,21,19,18,15,17,20,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClSN2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612284 0.000000 6.022682 4.712970 0.000000 7.979441 5.343591 9.152435 0.000000 8.812657 4.237298 4.465679 7.564571 0.000000 7.889157 3.209873 3.827262 7.525807 1.559760 0.000000 9.699950 5.602146 4.544158 9.006967 1.546526 2.615035 0.000000 6.569461 2.851564 2.469526 7.546398 2.584185 1.518563 3.362815 0.000000 9.137851 5.910361 3.511533 9.616267 2.612640 3.201409 1.545998 3.252863 0.000000 8.291547 5.440522 2.428085 9.833760 3.190391 2.980509 2.608938 2.589649 1.555915 0.000000 6.815741 4.190385 1.348162 8.746238 3.220001 2.566553 3.343701 1.456127 2.581302 1.519137 0.000000 5.318499 1.856594 2.856559 6.708240 3.645271 2.570828 4.655711 1.406863 4.537143 3.855329 2.451526 0.000000 4.119682 2.845751 2.484075 7.235027 4.848759 3.888539 5.647764 2.471874 5.174788 4.331288 2.813026 1.444152 0.000000 4.638485 4.181951 1.385629 8.478429 5.132302 4.333173 5.545072 2.817457 4.698095 3.717477 2.353385 2.469952 1.448005 0.000000 5.750774 1.913219 5.350126 3.864335 4.473936 4.073341 5.877001 3.750835 6.209089 6.134594 4.932805 2.861208 3.533678 4.766293 0.000000 6.353534 2.822045 6.858555 2.525387 5.633392 5.273828 7.116380 5.164419 7.617841 7.595948 6.423382 4.249282 4.884589 6.200154 1.536460 0.000000 2.783267 3.158873 3.766561 6.891345 6.075134 5.106433 6.998219 3.805078 6.573643 5.758589 4.241980 2.536448 1.431804 2.480588 3.641130 4.698114 0.000000 6.937412 4.237721 7.717639 1.481992 6.406835 6.354567 7.811690 6.231084 8.291777 8.476210 7.360386 5.389376 5.869531 7.057826 2.538218 1.546872 5.618287 0.000000 4.093551 5.331892 2.414468 9.260067 6.508537 5.763191 6.826032 4.248271 5.818871 4.838444 3.647727 3.784164 2.487254 1.430907 5.770080 7.117267 2.846125 7.850306 0.000000 1.826245 4.548295 4.197178 7.837554 7.221459 6.312780 7.992264 4.905478 7.355403 6.477208 5.016930 3.784247 2.435422 2.812455 4.864030 5.849836 1.391297 6.585565 2.424579 0.000000 2.794178 5.494901 3.701330 8.987114 7.438804 6.621513 7.948795 5.117693 7.061585 6.122170 4.812253 4.305670 2.863318 2.460254 5.824654 6.982274 2.472632 7.655820 1.396507 1.424440 0.000000 8.931156 6.618698 10.055521 1.478332 8.341966 8.526598 9.694041 8.565647 10.300066 10.685261 9.674084 7.814426 8.289809 9.427387 4.959850 3.828353 7.975414 2.448188 10.149965 8.822626 9.886686 0.000000 7.657137 5.707414 9.726873 1.477907 8.580847 8.315730 10.060297 8.210144 10.597386 10.635593 9.428351 7.194379 7.571957 8.893032 4.508439 3.065319 6.978544 2.473151 9.557756 7.823989 9.093751 2.444485 0.000000 9.571259 4.582828 5.538808 7.424621 1.107811 2.172280 2.166119 3.477480 3.538894 4.192082 4.273484 4.397025 5.707897 6.139877 4.762297 5.680379 6.842017 6.427489 7.533117 8.064296 8.396743 8.176169 8.492577 0.000000 8.332519 4.066467 4.394946 6.864099 1.108801 2.191650 2.189438 2.713926 2.891566 3.588111 3.349422 3.492894 4.565299 4.895298 3.856056 5.057526 5.694756 5.640582 6.199620 6.798156 7.044918 7.541944 7.941542 1.775895 0.000000 8.542639 3.994344 4.125973 8.520521 2.181049 1.109487 2.717493 2.161242 3.297465 2.863134 2.830705 3.309692 4.527265 4.806630 5.102619 6.246300 5.781164 7.397238 6.206768 6.934205 7.148345 9.557495 9.263349 2.622767 3.084350 0.000000 7.809232 2.573957 4.604409 6.790023 2.184737 1.103190 3.513552 2.139794 4.266327 4.062276 3.463192 2.639732 4.078091 4.841966 3.559353 4.542178 5.078103 5.736501 6.256166 6.394987 6.927686 7.877973 7.519634 2.352885 2.642736 1.778038 0.000000 10.328840 6.040411 5.049617 9.713958 2.170797 2.852907 1.110596 3.806683 2.171936 2.852771 3.791136 5.163085 6.217047 6.113178 6.576673 7.758961 7.587944 8.576938 7.413440 8.609595 8.565163 10.473705 10.721717 2.480127 3.093707 2.517426 3.701630 0.000000 10.464220 6.363445 5.417191 9.183165 2.174934 3.550899 1.108539 4.325581 2.175095 3.546033 4.307656 5.530827 6.502564 6.397834 6.370710 7.527005 7.809614 8.041759 7.626839 8.786473 8.735904 9.720800 10.346309 2.453653 2.517241 3.740499 4.316338 1.776053 0.000000 8.696777 5.862045 3.374955 9.169183 2.896984 3.607580 2.190858 3.389628 1.108023 2.185511 2.715696 4.459762 4.931631 4.421486 5.858794 7.291288 6.253078 7.802195 5.440317 6.952408 6.631602 9.754303 10.179548 3.872041 2.736033 3.992774 4.590738 3.095347 2.517356 0.000000 10.062086 7.005772 4.249423 10.654299 3.539341 4.199393 2.166119 4.304779 1.107575 2.170598 3.479585 5.602704 6.161661 5.532645 7.305489 8.706620 7.564790 9.338611 6.530896 8.260772 7.837598 11.284410 11.669110 4.324513 3.869668 4.119097 5.266807 2.479477 2.457720 1.774634 0.000000 8.440080 6.278235 2.421607 10.692268 4.254108 4.054107 3.522604 3.456989 2.188145 1.103127 2.112986 4.562382 4.734516 3.805901 6.954811 8.454165 6.110702 9.294374 4.660847 6.615717 6.028195 11.517678 11.460715 5.263918 4.557018 3.896554 5.117573 3.731454 4.328273 2.618590 2.378063 0.000000 8.847802 5.602212 3.190004 10.227291 3.318904 2.894036 2.731613 2.874446 2.182219 1.109553 2.170435 4.196925 4.847497 4.390693 6.548767 7.930696 6.258489 8.937635 5.554837 7.062557 6.794927 11.157338 10.995469 4.146335 4.006096 2.367215 3.922899 2.533844 3.752100 3.086153 2.608844 1.784483 0.000000 4.901809 2.475840 5.034771 4.224130 5.007020 4.612290 6.264438 3.944643 6.340396 6.197707 4.892051 2.902633 3.108514 4.267105 1.104055 2.200154 3.000694 2.801911 5.072580 4.053589 4.998925 5.189943 4.750278 5.474701 4.282684 5.643341 4.299398 7.047574 6.765017 5.851180 7.418187 6.883403 6.753314 0.000000 6.606376 2.476552 5.257671 4.161557 3.664024 3.611900 5.056867 3.531497 5.507749 5.677717 4.669503 3.042831 3.910248 4.936110 1.103570 2.199749 4.338564 2.838977 6.045964 5.541117 6.313852 5.057444 5.091602 3.906135 2.932255 4.700062 3.213033 5.822084 5.432003 5.132440 6.577701 6.552526 6.121623 1.799429 0.000000 5.780363 2.939402 7.137612 2.857618 6.424113 5.843595 7.900464 5.582459 8.311232 8.108869 6.827902 4.477013 4.920882 6.315156 2.167972 1.106196 4.453005 2.193704 7.111895 5.530466 6.794043 4.259930 2.827472 6.527661 5.919289 6.745558 5.080092 8.492539 8.405705 8.013346 9.414802 8.917606 8.410907 2.549160 3.099525 0.000000 7.290973 3.020048 7.330358 2.690750 5.483552 5.155213 7.017039 5.352218 7.724204 7.761467 6.713098 4.621855 5.499485 6.815202 2.184696 1.106092 5.473970 2.167045 7.856695 6.715378 7.827802 4.011018 3.318224 5.326221 5.051241 6.051486 4.279518 7.554205 7.398757 7.519754 8.795502 8.703411 7.968153 3.113578 2.528696 1.783971 0.000000 2.928866 2.685988 4.660427 6.111518 6.263650 5.260381 7.369989 4.175736 7.157053 6.421964 4.911550 2.779853 2.185716 3.470897 3.161563 3.942155 1.094059 4.955141 3.939884 2.173482 3.466599 7.287727 6.068540 6.886808 5.881626 5.979252 4.998790 7.934914 8.158443 6.871557 8.200559 6.903924 6.829933 2.650522 4.059998 3.524564 4.711599 0.000000 7.571659 4.513849 7.593095 2.097698 5.867520 6.074744 7.204852 6.076653 7.746298 8.120482 7.145865 5.451761 6.041254 7.102329 2.704482 2.172247 6.021633 1.107954 7.969003 7.013325 7.940993 2.570023 3.400808 5.842496 5.027196 7.142926 5.551833 8.019994 7.307946 7.217533 8.747535 8.956143 8.617567 3.034099 2.551267 3.094190 2.545894 5.511062 0.000000 6.230200 4.551505 7.579943 2.166474 6.885194 6.793050 8.210494 6.426201 8.495171 8.615954 7.417033 5.470175 5.672998 6.792473 2.809469 2.188688 5.246716 1.123639 7.404759 6.025492 7.078741 2.812995 2.757128 7.063040 6.040297 7.858654 6.290912 9.042689 8.465881 7.903595 9.534934 9.335057 9.178739 2.614556 3.247432 2.510890 3.093558 4.646233 1.792045 0.000000 4.971101 6.297127 2.601267 10.231205 6.955986 6.318682 7.040115 4.845576 5.848972 4.863251 3.946313 4.635646 3.464187 2.166921 6.720692 8.113459 3.939621 8.797983 1.093871 3.432269 2.177139 11.063926 10.584490 8.027681 6.687754 6.663639 6.945801 7.601271 7.806257 5.472228 6.399844 4.442201 5.621091 6.032947 6.891258 8.162845 8.835053 5.033308 8.840513 8.343591 0.000000 2.908976 6.547019 4.588462 9.778902 8.481799 7.696083 8.926252 6.185973 7.954034 7.014061 5.784505 5.399224 3.956591 3.459223 6.805417 7.897508 3.451796 8.480609 2.175780 2.188677 1.093591 10.621613 9.813976 9.456275 8.065155 8.200171 8.020237 9.549470 9.689093 7.486354 8.662541 6.802039 7.707565 5.919796 7.314072 7.655589 8.788414 4.355761 8.793983 7.812261 2.535420 0.000000 9.397432 6.688492 9.874345 2.123362 7.824486 8.197829 9.106930 8.345504 9.771948 10.302107 9.412587 7.756716 8.329338 9.383265 4.966118 4.045281 8.195197 2.675560 10.179513 9.093159 10.057949 1.104764 3.398878 7.606945 6.999988 9.231649 7.615187 9.905834 9.027773 9.215003 10.708095 11.149475 10.786402 5.263044 4.818966 4.716328 4.127322 7.604695 2.314504 3.167414 11.037380 10.832395 0.000000 8.603399 7.014474 10.134547 2.181236 8.838754 9.015606 10.136809 8.885106 10.597181 10.958023 9.892879 8.061988 8.353721 9.426060 5.269843 4.282835 7.929826 2.794670 10.007607 8.623511 9.650997 1.120322 2.790883 8.792056 7.959821 10.081008 8.448291 10.983285 10.168646 9.959597 11.573517 11.715838 11.517677 5.265557 5.434013 4.607606 4.708185 7.296247 2.979974 2.698595 10.898818 10.297498 1.800510 0.000000 9.789206 7.433867 11.080466 2.121626 9.206164 9.379072 10.581165 9.500605 11.266592 11.658267 10.660231 8.748565 9.266121 10.447059 5.888304 4.626942 8.915471 3.401777 11.181832 9.773102 10.885491 1.104636 2.669354 8.951205 8.459983 10.375841 8.662945 11.314530 10.588557 10.760300 12.248131 12.520153 12.080795 6.189065 6.009721 4.951636 4.646153 8.163741 3.581651 3.821168 12.115043 11.614124 1.787279 1.798943 0.000000 7.252081 5.071060 9.338576 2.131700 8.290478 7.847535 9.802698 7.745139 10.347046 10.255431 9.016832 6.685181 7.101888 8.487132 4.201796 2.736516 6.488983 2.752076 9.191797 7.402527 8.726934 3.401049 1.102753 8.208605 7.761161 8.728489 6.989344 10.384363 10.189892 10.021628 11.438393 11.092911 10.533784 4.542152 4.920717 2.213762 2.893275 5.501973 3.762960 3.129704 10.249298 9.482889 4.230970 3.825857 3.645843 0.000000 8.657449 6.670390 10.797538 2.117024 9.439059 9.213550 10.930127 9.204044 11.548392 11.628986 10.455391 8.224067 8.649874 9.982499 5.531061 4.043387 8.056740 3.417470 10.658340 8.897319 10.181727 2.640589 1.104420 9.259131 8.826946 10.135435 8.369747 11.562392 11.172405 11.150310 12.611215 12.481948 11.953624 5.834598 6.049233 3.827058 4.098153 7.122926 4.206102 3.767043 11.687540 10.888564 3.639662 3.071517 2.385038 1.780695 0.000000 7.090129 6.031633 9.732008 2.177031 9.050282 8.757866 10.484632 8.466684 10.874927 10.862887 9.585908 7.358185 7.524236 8.793148 4.764853 3.510782 6.776299 2.792649 9.301526 7.448220 8.710319 2.807903 1.120796 9.082523 8.340040 9.735975 8.044609 11.206215 10.790784 10.377464 11.945934 11.611539 11.303810 4.746945 5.432822 3.138960 4.045727 5.902889 3.762904 2.604469 10.319043 9.334986 3.823901 2.692577 3.143552 1.800835 1.800483 0.000000 C19H25ClN2S 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 0 323.73469999999975 AuxInfo=1/0/N:22,23,7,5,9,16,6,10,21,19,18,15,17,20,8,13,11,14,12,1,3,4,2/E:(1,2)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClSN2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s14;s1s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2045423 0.1399368 0.0902978 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= 19306 NPrTT= 94951 LenC2= 15900 LenP2D= 47648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.62D-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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1704.90105575443 -1705.00460168737 -0.103545932944 -1705.28727917585 -0.282677488478 -1705.27478232860 0.012496847246 -1705.30333977229 -0.028557443687 -1705.31006776527 -0.006727992981 -1705.31018867946 -0.000120914185 -1705.31022704181 -0.000038362354 -1705.31023205883 -0.000005017022 -1705.31002266935 0.000209389483 -1705.31003038659 -0.000007717242 -1705.31002881967 0.000001566926 -1705.31003074704 -0.000001927371 -1705.31003076256 -0.000000015526 -1705.31003076399 -0.000000001427 -1705.31003076423 -0.000000000236 -1705.31003076425 -0.000000000026 -1705.31003076423 0.000000000021 -1705.31003076 18 1.698484601982e+03 -8.286155735150e+03 2.742232313513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 700000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 6.22D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.66D+02 1.99D+00. 144 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 6.00D-01 9.63D-02. 144 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.32D-04 2.56D-03. 82 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 8.24D-08 3.21D-05. 9 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.42D-11 2.86D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 3.63D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 669 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.527 -30.209 316.384 -18.051 -15.025 167.671 493.008 -72.743 572.915 -53.517 -56.190 310.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6686.500S Wed May 3 08:37:35 2017 -100.70360 -88.08600 -13.99873 -13.99165 -9.97177 -9.95136 -9.94905 -9.94784 -9.93593 -9.93330 -9.93158 -9.92532 -9.92495 -9.92096 -9.91809 -9.91163 -9.91015 -9.90420 -9.90169 -9.90073 -9.89777 -9.89742 -9.89660 -9.18263 -7.68706 -7.00834 -6.99473 -6.99431 -5.71045 -5.70590 -5.69567 -0.87307 -0.83728 -0.80952 -0.77075 -0.76265 -0.73798 -0.72451 -0.69791 -0.68975 -0.67572 -0.65986 -0.63696 -0.62587 -0.60704 -0.58829 -0.56609 -0.55273 -0.53748 -0.52551 -0.51855 -0.50623 -0.48616 -0.45302 -0.44728 -0.43673 -0.42520 -0.42396 -0.41369 -0.40824 -0.40269 -0.39651 -0.39598 -0.38957 -0.38432 -0.37497 -0.36918 -0.36123 -0.35451 -0.35266 -0.35035 -0.34518 -0.33929 -0.33137 -0.32872 -0.32468 -0.32298 -0.31715 -0.30455 -0.30384 -0.29714 -0.29597 -0.29090 -0.28659 -0.27863 -0.26970 -0.26836 -0.26595 -0.22381 -0.21219 -0.20644 -0.20060 -0.16261 -0.09178 -0.05697 -0.03471 -0.01604 0.00417 0.01829 0.02974 0.06926 0.07489 0.08794 0.09460 0.09740 0.10605 0.10806 0.11217 0.11559 0.11841 0.12577 0.12925 0.13073 0.13401 0.13776 0.13981 0.14654 0.14736 0.15217 0.15475 0.15872 0.16354 0.16633 0.17196 0.17435 0.18108 0.18259 0.18741 0.18966 0.19774 0.19913 0.20292 0.20800 0.21313 0.21957 0.22560 0.23306 0.23752 0.24302 0.24394 0.24820 0.25553 0.25733 0.26386 0.26829 0.27258 0.27555 0.28344 0.28567 0.29084 0.29723 0.30205 0.30812 0.31305 0.31956 0.32308 0.32561 0.33168 0.33936 0.34466 0.35148 0.35453 0.35800 0.36196 0.36384 0.36740 0.37165 0.37679 0.38353 0.38557 0.39333 0.39736 0.40405 0.40744 0.40868 0.41512 0.41809 0.42709 0.43057 0.43702 0.44248 0.44956 0.45931 0.47624 0.48201 0.49295 0.49960 0.51198 0.51725 0.52042 0.52635 0.53973 0.54534 0.55449 0.57819 0.58340 0.59160 0.59907 0.61991 0.62638 0.63546 0.65883 0.66159 0.66789 0.68010 0.68957 0.69519 0.69937 0.71417 0.73997 0.77483 0.78421 0.80355 0.80642 0.82798 0.83271 0.85260 0.86288 0.87324 0.90376 0.90781 0.92254 0.92756 0.94743 0.95430 0.95857 0.96981 0.97249 0.98740 0.99887 1.00724 1.00850 1.02788 1.03960 1.04994 1.06416 1.06888 1.07826 1.09299 1.10837 1.11557 1.11779 1.12623 1.12944 1.13440 1.14439 1.14912 1.16748 1.18127 1.19109 1.20020 1.21514 1.23352 1.25156 1.27028 1.28876 1.31396 1.32359 1.33652 1.37890 1.41941 1.44597 1.46462 1.51252 1.51428 5.16291 5.22213 5.28654 5.87466 5.90871 5.91142 7.55733 8.82405 22.29759 22.45544 22.49269 22.51482 22.55312 22.55855 22.58014 22.59268 22.60249 22.61951 22.62854 22.65817 22.66139 22.67546 22.68261 22.69215 22.69997 22.76698 22.81419 31.52557 31.56845 191.82282 217.72725 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 Cl S N N 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 H H -0.064185 0.178108 -0.020453 -0.081489 -0.384318 -0.554659 -0.387847 0.372539 -0.394359 -0.502076 -0.037655 -0.439957 0.444518 -0.120339 -0.663883 -0.355405 -0.310912 -0.325123 -0.305231 -0.151238 -0.230441 -0.614107 -0.624240 0.209856 0.200803 0.205980 0.240731 0.188903 0.206695 0.213009 0.209127 0.240631 0.200092 0.270767 0.262359 0.221077 0.229720 0.284032 0.205055 0.174986 0.269700 0.259640 0.224486 0.187979 0.223463 0.235345 0.221311 0.187006 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 Cl S N N C C C C C C C C C C C C C C C C C C C -0.064185 0.178108 -0.020453 -0.081489 0.026341 -0.107948 0.007751 0.372539 0.027777 -0.061353 -0.037655 -0.439957 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5025 11.4321 22.3311 35.0581 48.6681 57.9805 77.8521 89.6000 107.6357 119.7962 136.5643 156.9536 169.9334 195.5625 214.2087 226.8926 236.3034 251.2778 258.6134 293.0870 306.0549 319.2354 334.5646 341.6106 358.6843 381.9635 391.8869 401.2065 433.8435 447.7458 462.4234 478.0920 498.7125 524.6746 558.9138 574.1245 619.6153 643.5568 679.6972 685.6452 725.3272 748.3371 759.5345 790.6366 792.8392 820.1636 828.8010 836.1936 845.5513 848.4014 872.0354 882.4152 898.5597 938.4678 955.6428 957.7923 968.5636 1016.2311 1031.4771 1039.0230 1040.1536 1047.6902 1061.8695 1068.0863 1068.3076 1090.8837 1098.2206 1111.2634 1117.3286 1124.3703 1136.2467 1150.9926 1195.1872 1206.6591 1209.1793 1229.4917 1239.4729 1245.2039 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