Gaussian 09 GINC-KIMIK2035 CBGUSER 000251560 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.4001999999997 0 1 AuxInfo=1/0/N:28,24,25,27,26,22,23,21,20,17,18,16,19,15,12,9,5,14,11,8,6,7,10,13,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:46SS1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s6;s1s7;s9;s6;s1s2s4;s11;s12s14;s7;s8;s8;s10;s11;s14;s16;s19s22;s17;s18;s20;s21s26;s24s25;s5;s5;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16080.inp" -scrdir="/scratch/" chk=000251560.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251560 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 10 13 13 5 6 8 5 7 13 29 30 9 12 10 16 17 18 11 31 19 14 20 15 32 15 21 33 22 34 24 35 25 36 23 37 26 38 27 39 23 40 41 28 42 28 43 27 44 45 46 1.7457 1.7853 1.624 1.4734 1.4556 1.4383 1.5034 1.4338 1.383 1.12 1.126 1.378 1.4322 1.4146 1.4019 1.4087 1.4112 1.4288 1.0912 1.3892 1.4198 1.432 1.3707 1.0901 1.4317 1.4311 1.0901 1.3962 1.0884 1.3965 1.0877 1.3936 1.0903 1.3981 1.0896 1.372 1.0897 1.3723 1.089 1.4041 1.0912 1.0891 1.3968 1.0897 1.3994 1.0899 1.4263 1.0893 1.089 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 5 5 7 3 3 3 4 4 29 3 3 9 4 4 10 3 3 17 6 6 11 1 1 7 9 9 14 6 6 15 1 1 2 11 11 15 12 12 14 7 7 22 8 8 24 8 8 25 10 10 23 11 11 26 14 14 27 16 16 23 19 19 22 17 17 28 18 18 28 20 20 27 21 21 26 24 24 25 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 6 8 8 7 13 13 4 29 30 29 30 30 9 12 12 10 16 16 17 18 18 11 31 31 7 19 19 14 20 20 15 32 32 2 4 4 15 21 21 14 33 33 22 34 34 24 35 35 25 36 36 23 37 37 26 38 38 27 39 39 23 40 40 22 41 41 28 42 42 28 43 43 27 44 44 26 45 45 25 46 46 92.833 114.8327 120.2867 118.5666 121.9629 123.4954 114.531 115.0349 108.217 109.4727 107.311 108.1158 108.5084 122.9624 115.9709 121.0655 112.8587 127.0167 120.1196 120.7674 119.3622 119.5814 119.8339 121.043 119.1231 110.3192 128.1251 121.5548 119.4211 121.3843 119.1944 119.6299 118.7952 121.5663 123.1434 109.4555 127.3833 119.2358 119.1836 121.5803 120.8123 120.605 118.5817 118.0904 121.3492 120.551 119.6839 121.2085 119.106 119.8058 120.6631 119.5287 118.1403 121.0183 120.8414 120.3557 118.6197 121.0245 120.4102 118.6809 120.9086 121.44 119.2233 119.3362 120.6546 119.7575 119.5878 120.8036 119.311 119.8853 120.6965 119.4419 119.8616 120.4544 120.8662 118.6794 120.4015 120.9152 118.6832 119.421 120.3597 120.2192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 6 6 6 8 8 8 5 5 8 8 5 5 6 6 7 7 7 13 13 13 5 5 13 13 5 5 7 7 3 3 12 12 3 3 9 9 4 4 16 16 4 4 10 10 3 3 18 18 3 3 17 17 6 6 31 31 1 1 7 7 9 9 20 20 9 9 14 14 6 6 32 32 11 11 21 21 11 11 15 15 7 7 34 34 8 8 35 35 8 8 36 36 10 10 37 37 11 11 38 38 14 14 39 39 16 16 40 40 17 17 42 42 18 18 43 43 20 20 44 44 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 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 24 24 24 24 25 25 25 25 26 26 26 26 10 10 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 5 5 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 23 23 23 23 28 28 28 28 28 28 28 28 27 27 27 27 7 19 2 4 4 29 30 4 29 30 9 12 9 12 17 18 17 18 3 29 30 3 29 30 10 16 10 16 1 2 1 2 11 31 11 31 15 32 15 32 1 19 1 19 22 34 22 34 24 35 24 35 25 36 25 36 14 20 14 20 23 37 23 37 15 21 15 21 26 38 26 38 14 33 14 33 12 33 12 33 27 39 27 39 23 40 23 40 28 42 28 42 28 43 28 43 22 41 22 41 27 44 27 44 26 45 26 45 19 41 19 41 25 46 25 46 24 46 24 46 21 45 21 45 -0.4057 179.2492 -178.0797 0.4844 -62.6912 57.2726 175.3613 89.0055 -151.0306 -32.9419 85.4412 -94.1679 -66.7725 113.6184 -156.4385 29.7613 -5.7754 -179.5755 87.9251 -32.5371 -149.3973 -90.8204 148.7173 31.8571 -178.7036 2.1081 0.1465 -179.0418 178.3887 -3.1244 -0.4415 178.0454 -179.2302 0.7762 0.3595 -179.6341 179.2887 -1.7567 -0.3284 178.6262 0.2305 -179.451 179.4812 -0.2003 179.3534 -1.756 0.2181 179.1087 -174.5523 4.9836 -0.7656 178.7703 174.9406 -5.6185 1.066 -179.4931 -0.0508 179.7853 179.9429 -0.221 -179.5269 0.4256 0.0933 -179.9542 -0.2838 179.9105 179.8765 0.0707 -179.8746 0.1026 -0.0382 179.9391 -0.0173 179.6006 -178.942 0.6759 0.3185 -179.3071 -179.8806 0.4938 -0.0481 179.8036 -179.8491 0.0026 -0.141 179.5963 -179.0408 0.6964 0.0512 -179.8232 -179.4944 0.6311 -0.6559 179.2984 179.8968 -0.1488 -0.0127 -179.9065 -179.9652 0.1409 -0.0183 -179.943 -179.9949 0.0804 -0.0082 179.8973 -179.8565 0.0489 0.0387 179.9327 -179.6983 0.1958 0.3653 -179.5484 -179.761 0.3253 -0.06 179.8538 179.9859 -0.1003 0.042 -179.8655 179.9684 0.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 19477 LenP2D= 59923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.07D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00524 0.00756 0.00937 0.01255 0.01503 0.01682 0.01709 0.01727 0.01739 0.01840 0.01863 0.01907 0.01926 0.01946 0.01962 0.01990 0.01996 0.02014 0.02062 0.02069 0.02072 0.02082 0.02094 0.02096 0.02100 0.02106 0.02119 0.02125 0.02133 0.02139 0.02145 0.02177 0.02180 0.02196 0.02210 0.02271 0.02363 0.02449 0.02529 0.04696 0.06400 0.07088 0.09067 0.13909 0.15435 0.15812 0.15899 0.15945 0.15968 0.15991 0.15995 0.16000 0.16000 0.16001 0.16005 0.16008 0.16020 0.16046 0.16077 0.16172 0.20725 0.21457 0.21934 0.21996 0.22026 0.22190 0.22492 0.22686 0.23008 0.23482 0.23622 0.24168 0.24341 0.24565 0.24728 0.25034 0.25214 0.25635 0.26074 0.27366 0.28483 0.30203 0.31076 0.31850 0.32596 0.34668 0.34678 0.34789 0.34810 0.34822 0.34837 0.34850 0.34857 0.34864 0.34895 0.34922 0.34926 0.34941 0.35140 0.35244 0.35542 0.36668 0.36977 0.38613 0.38688 0.39069 0.39348 0.39827 0.40113 0.40689 0.41265 0.41588 0.41907 0.42146 0.42681 0.43744 0.43927 0.45132 0.45515 0.45845 0.46094 0.46460 0.46826 0.47171 0.48551 0.48612 0.49746 0.49870 0.51010 0.57534 0.67771 RFO step: Lambda=-1.71430820D-07. 1 2 3 0.00136241 0.00000131 0.00000000 0.00000062 0.00000052 0.00000052 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 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 3.42757 3.47540 3.20473 2.75660 2.72157 2.71912 2.86280 2.68561 2.64449 2.08283 2.08771 2.65167 2.71816 2.68816 2.67054 2.69214 2.68382 2.70155 2.07027 2.65568 2.74090 2.71408 2.63614 2.07004 2.70846 2.70827 2.07198 2.66764 2.06144 2.66233 2.06708 2.66840 2.06291 2.67218 2.06792 2.63868 2.07184 2.63999 2.07231 2.67606 2.06911 2.06872 2.67389 2.07116 2.66775 2.07059 2.70753 2.07020 2.06990 2.06924 1.58176 2.08314 2.10103 2.09449 2.15268 2.09739 2.02829 2.04091 1.90070 1.93970 1.85191 1.81253 1.91298 2.10844 2.09703 2.07770 1.97183 2.22446 2.08652 2.09871 2.11462 2.06907 2.11753 2.08463 2.08101 1.93434 2.22197 2.12645 2.08389 2.12618 2.07302 2.10672 2.08799 2.08772 2.13334 1.90471 2.24506 2.06501 2.08151 2.13665 2.11523 2.09088 2.07676 2.07254 2.11954 2.09109 2.10363 2.09400 2.08546 2.10130 2.11084 2.07098 2.06538 2.10939 2.10838 2.10633 2.07560 2.10126 2.10604 2.07644 2.10070 2.11706 2.07521 2.09092 2.09812 2.08889 2.09614 2.10822 2.07846 2.09638 2.11113 2.07410 2.09794 2.10229 2.09582 2.08508 2.09718 2.09885 2.08716 2.07288 2.10480 2.10549 -0.01839 3.09181 -3.06944 0.05985 -1.81830 0.27945 2.38850 1.42538 -2.76005 -0.65100 2.37562 -0.77213 -0.86768 2.26776 2.63354 -0.46490 -0.40530 2.77945 1.10334 -1.02010 -3.03640 -2.14767 2.01207 -0.00423 3.11587 0.00433 0.07970 -3.03184 -3.13021 -0.00195 -0.09048 3.03779 3.13271 -0.01161 -0.00279 3.13607 3.13080 -0.05263 -0.01684 3.08291 -0.02794 -3.14014 3.08622 -0.02598 3.13007 -0.01623 0.02029 -3.12601 -3.11282 0.01364 -0.01327 3.11320 3.10111 -0.02806 0.00195 -3.12722 0.01960 -3.13730 -3.11927 0.00701 -3.09588 0.03638 0.01117 -3.13975 -0.01700 3.13163 3.13944 0.00488 -3.12906 0.01338 -0.00269 3.13976 0.01931 3.13374 -3.08046 0.03398 -0.00219 -3.11684 3.13213 0.01748 -0.00327 3.13730 -3.13753 0.00305 -0.00084 3.14004 -3.13780 0.00308 0.01105 3.13631 -3.11549 0.00977 0.01185 -3.13560 3.14130 -0.00615 0.00868 3.14129 -3.12359 0.00902 -0.00119 -3.14026 3.13954 0.00047 -0.00061 3.14044 -3.14118 -0.00013 -0.01395 3.13667 3.12835 -0.00421 0.00270 3.13748 -3.12239 0.01239 -0.01413 3.13428 3.13340 -0.00137 0.00290 -3.13815 -3.14120 0.00093 -0.00007 0.00007 -0.00003 -0.00005 -0.00002 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00006 -0.00002 -0.00002 0.00005 0.00006 -0.00032 0.00005 0.00006 0.00017 0.00006 -0.00001 0.00000 -0.00005 0.00006 -0.00002 -0.00004 0.00005 -0.00018 0.00003 0.00015 -0.00004 0.00005 -0.00002 0.00005 0.00002 -0.00007 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00006 -0.00009 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00007 -0.00005 0.00011 -0.00005 -0.00005 0.00010 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00006 0.00007 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00008 -0.00002 -0.00005 0.00018 0.00015 -0.00023 -0.00020 0.00019 0.00023 0.00030 0.00058 0.00062 0.00069 0.00073 0.00113 0.00034 0.00075 -0.00114 -0.00124 -0.00074 -0.00084 -0.00011 -0.00010 -0.00018 0.00091 0.00092 0.00084 0.00095 0.00088 -0.00003 -0.00010 -0.00077 -0.00074 0.00017 0.00021 0.00020 0.00029 -0.00020 -0.00011 -0.00024 -0.00012 0.00016 0.00028 -0.00012 -0.00009 -0.00006 -0.00003 0.00009 0.00014 0.00003 0.00007 0.00008 0.00015 0.00018 0.00025 -0.00015 -0.00022 -0.00024 -0.00031 0.00012 0.00011 0.00002 0.00001 0.00009 -0.00002 0.00006 -0.00005 0.00001 -0.00008 0.00002 -0.00007 0.00004 0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00015 -0.00010 -0.00005 -0.00010 0.00005 -0.00001 0.00007 0.00007 -0.00003 -0.00003 -0.00005 -0.00004 -0.00009 -0.00008 0.00002 -0.00005 -0.00005 -0.00012 0.00010 0.00012 0.00017 0.00019 -0.00009 -0.00005 0.00002 0.00006 0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00005 0.00008 0.00004 -0.00016 -0.00011 -0.00009 -0.00004 0.00010 0.00005 0.00008 0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00028 0.00039 -0.00004 -0.00005 0.00001 0.00029 0.00005 -0.00002 -0.00006 0.00002 -0.00006 -0.00004 0.00006 0.00004 -0.00006 -0.00013 -0.00001 0.00009 -0.00003 0.00005 -0.00014 0.00001 -0.00007 -0.00002 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00003 -0.00007 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00023 -0.00005 0.00016 0.00015 -0.00005 0.00014 -0.00042 0.00029 0.00010 0.00018 0.00011 -0.00029 -0.00009 0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00008 0.00004 0.00002 -0.00006 0.00008 -0.00003 0.00013 0.00001 -0.00014 0.00001 0.00000 0.00000 -0.00008 0.00011 -0.00003 0.00012 -0.00012 0.00000 0.00001 0.00006 -0.00007 0.00004 0.00004 -0.00008 0.00002 -0.00005 0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00008 0.00000 -0.00008 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00005 0.00008 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00008 -0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00006 -0.00003 0.00002 0.00002 -0.00003 0.00019 0.00024 -0.00094 -0.00054 -0.00074 -0.00057 -0.00067 0.00049 0.00066 0.00056 0.00155 0.00178 0.00031 0.00054 -0.00128 -0.00095 -0.00002 0.00031 -0.00218 -0.00242 -0.00223 0.00049 0.00025 0.00044 0.00190 0.00198 -0.00066 -0.00058 -0.00170 -0.00127 0.00078 0.00122 0.00001 0.00000 -0.00022 -0.00023 0.00001 -0.00009 0.00024 0.00014 0.00021 0.00016 0.00013 0.00008 -0.00011 -0.00034 -0.00002 -0.00025 0.00023 0.00016 -0.00009 -0.00016 -0.00027 -0.00053 0.00005 -0.00021 0.00008 0.00010 0.00009 0.00011 -0.00008 -0.00006 -0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00002 -0.00012 -0.00006 -0.00003 0.00004 -0.00002 -0.00009 0.00005 -0.00002 0.00004 0.00003 -0.00003 -0.00004 -0.00010 -0.00003 0.00012 0.00020 0.00009 -0.00002 0.00015 0.00004 -0.00002 0.00003 0.00024 0.00029 -0.00010 0.00002 -0.00013 -0.00001 0.00000 -0.00005 0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00017 0.00005 0.00009 -0.00003 -0.00005 -0.00004 0.00007 0.00008 0.00001 0.00000 -0.00004 -0.00005 -0.00001 0.00000 0.00004 0.00005 3.42729 3.47579 3.20468 2.75655 2.72159 2.71941 2.86285 2.68559 2.64443 2.08285 2.08765 2.65162 2.71822 2.68820 2.67048 2.69201 2.68382 2.70164 2.07024 2.65573 2.74076 2.71409 2.63607 2.07002 2.70852 2.70828 2.07198 2.66764 2.06144 2.66240 2.06707 2.66838 2.06284 2.67215 2.06793 2.63868 2.07183 2.63998 2.07230 2.67607 2.06910 2.06872 2.67386 2.07116 2.66778 2.07058 2.70754 2.07021 2.06990 2.06923 1.58175 2.08291 2.10098 2.09465 2.15283 2.09734 2.02843 2.04049 1.90099 1.93980 1.85209 1.81264 1.91270 2.10836 2.09704 2.07778 1.97176 2.22445 2.08660 2.09864 2.11466 2.06909 2.11748 2.08472 2.08099 1.93447 2.22198 2.12630 2.08389 2.12618 2.07301 2.10664 2.08810 2.08769 2.13346 1.90459 2.24506 2.06502 2.08157 2.13658 2.11528 2.09091 2.07668 2.07257 2.11949 2.09112 2.10364 2.09404 2.08541 2.10132 2.11080 2.07101 2.06545 2.10938 2.10831 2.10631 2.07562 2.10126 2.10601 2.07640 2.10077 2.11701 2.07529 2.09088 2.09813 2.08887 2.09615 2.10820 2.07844 2.09643 2.11110 2.07418 2.09789 2.10231 2.09584 2.08503 2.09715 2.09890 2.08713 2.07289 2.10481 2.10546 -0.01820 3.09205 -3.07038 0.05931 -1.81905 0.27888 2.38783 1.42587 -2.75939 -0.65044 2.37717 -0.77035 -0.86737 2.26830 2.63225 -0.46586 -0.40532 2.77975 1.10116 -1.02252 -3.03863 -2.14719 2.01232 -0.00378 3.11777 0.00632 0.07904 -3.03242 -3.13191 -0.00321 -0.08969 3.03900 3.13272 -0.01161 -0.00301 3.13584 3.13081 -0.05272 -0.01660 3.08306 -0.02773 -3.13998 3.08635 -0.02590 3.12996 -0.01657 0.02027 -3.12626 -3.11259 0.01381 -0.01336 3.11304 3.10084 -0.02860 0.00201 -3.12742 0.01968 -3.13720 -3.11918 0.00713 -3.09596 0.03633 0.01115 -3.13975 -0.01695 3.13161 3.13946 0.00483 -3.12906 0.01338 -0.00266 3.13978 0.01918 3.13368 -3.08048 0.03402 -0.00221 -3.11693 3.13218 0.01746 -0.00324 3.13734 -3.13756 0.00301 -0.00095 3.14001 -3.13769 0.00327 0.01114 3.13628 -3.11534 0.00981 0.01183 -3.13557 3.14154 -0.00587 0.00858 3.14130 -3.12371 0.00901 -0.00119 -3.14031 3.13955 0.00043 -0.00062 3.14042 -3.14118 -0.00014 -0.01379 3.13671 3.12845 -0.00424 0.00265 3.13744 -3.12232 0.01247 -0.01412 3.13428 3.13336 -0.00142 0.00289 -3.13816 -3.14116 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.005912 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.931695e-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 R49 R50 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 10 13 13 5 6 8 5 7 13 29 30 9 12 10 16 17 18 11 31 19 14 20 15 32 15 21 33 22 34 24 35 25 36 23 37 26 38 27 39 23 40 41 28 42 28 43 27 44 45 46 1.8138 1.8391 1.6959 1.4587 1.4402 1.4389 1.5149 1.4212 1.3994 1.1022 1.1048 1.4032 1.4384 1.4225 1.4132 1.4246 1.4202 1.4296 1.0955 1.4053 1.4504 1.4362 1.395 1.0954 1.4333 1.4332 1.0964 1.4117 1.0909 1.4088 1.0939 1.4121 1.0916 1.4141 1.0943 1.3963 1.0964 1.397 1.0966 1.4161 1.0949 1.0947 1.415 1.096 1.4117 1.0957 1.4328 1.0955 1.0953 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 10 5 5 6 5 5 7 3 3 3 4 4 29 3 3 9 4 4 10 3 3 17 6 6 11 1 1 7 9 9 14 6 6 15 1 1 2 11 11 15 12 12 14 7 7 22 8 8 24 8 8 25 10 10 23 11 11 26 14 14 27 16 16 23 19 19 22 17 17 28 18 18 28 20 20 27 21 21 26 24 24 25 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 6 8 8 7 13 13 4 29 30 29 30 30 9 12 12 10 16 16 17 18 18 11 31 31 7 19 19 14 20 20 15 32 32 2 4 4 15 21 21 14 33 33 22 34 34 24 35 35 25 36 36 23 37 37 26 38 38 27 39 39 23 40 40 22 41 41 28 42 42 28 43 43 27 44 44 26 45 45 25 46 46 90.6281 119.3552 120.3801 120.0053 123.3397 120.1715 116.2126 116.9356 108.902 111.1365 106.1068 103.8504 109.6059 120.805 120.1507 119.0434 112.9774 127.4522 119.5487 120.2474 121.1588 118.5489 121.3258 119.4407 119.2333 110.8296 127.3092 121.8365 119.3978 121.8213 118.7752 120.7063 119.6331 119.6175 122.2315 109.1316 128.6324 118.3161 119.2616 122.421 121.194 119.7985 118.9896 118.748 121.4409 119.8106 120.5292 119.9772 119.488 120.3955 120.9421 118.6587 118.3373 120.859 120.8015 120.6837 118.9232 120.3931 120.6673 118.9713 120.3614 121.2987 118.9007 119.8006 120.2135 119.6845 120.1 120.7922 119.0872 120.114 120.959 118.8373 120.2028 120.4521 120.0815 119.4662 120.1595 120.2551 119.5854 118.7671 120.5959 120.6358 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 6 6 6 8 8 8 5 5 8 8 5 5 6 6 7 7 7 13 13 13 5 5 13 13 5 5 7 7 3 3 12 12 3 3 9 9 4 4 16 16 4 4 10 10 3 3 18 18 3 3 17 17 6 6 31 31 1 1 7 7 9 9 20 20 9 9 14 14 6 6 32 32 11 11 21 21 11 11 15 15 7 7 34 34 8 8 35 35 8 8 36 36 10 10 37 37 11 11 38 38 14 14 39 39 16 16 40 40 17 17 42 42 18 18 43 43 20 20 44 1 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 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 24 24 24 24 25 25 25 25 26 26 26 10 10 13 13 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 5 5 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 23 23 23 23 28 28 28 28 28 28 28 28 27 27 27 7 19 2 4 4 29 30 4 29 30 9 12 9 12 17 18 17 18 3 29 30 3 29 30 10 16 10 16 1 2 1 2 11 31 11 31 15 32 15 32 1 19 1 19 22 34 22 34 24 35 24 35 25 36 25 36 14 20 14 20 23 37 23 37 15 21 15 21 26 38 26 38 14 33 14 33 12 33 12 33 27 39 27 39 23 40 23 40 28 42 28 42 28 43 28 43 22 41 22 41 27 44 27 44 26 45 26 45 19 41 19 41 25 46 25 46 24 46 24 46 21 45 21 -1.0535 177.1479 -175.8657 3.429 -104.1811 16.0115 136.851 81.6683 -158.1391 -37.2996 136.113 -44.2399 -49.7141 129.933 150.8906 -26.6369 -23.2219 159.2506 63.2166 -58.4475 -173.973 -123.0525 115.2834 -0.2421 178.5261 0.2483 4.5663 -173.7115 -179.3478 -0.1115 -5.1839 174.0523 179.4911 -0.6652 -0.1599 179.6837 179.3816 -3.0155 -0.9651 176.6378 -1.601 -179.917 176.8275 -1.4886 179.3398 -0.9301 1.1624 -179.1075 -178.3516 0.7817 -0.7602 178.3731 177.6804 -1.6077 0.1119 -179.1762 1.1231 -179.7542 -178.7209 0.4018 -177.3808 2.0846 0.6403 -179.8943 -0.9738 179.4293 179.8766 0.2797 -179.2819 0.7667 -0.1539 179.8948 1.1062 179.5502 -176.4971 1.9469 -0.1256 -178.5819 179.4578 1.0015 -0.1876 179.7543 -179.7672 0.1746 -0.0483 179.9111 -179.783 0.1764 0.633 179.6971 -178.5045 0.5596 0.6788 -179.6568 179.983 -0.3526 0.4975 179.9825 -178.9683 0.5167 -0.0684 -179.9236 179.8823 0.027 -0.0351 179.9338 -179.9761 -0.0073 -0.7995 179.7177 179.2415 -0.2413 0.1549 179.7642 -178.8997 0.7097 -0.8096 179.5812 179.5306 -0.0786 0.1662 -179.8029 -179.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.4001999999997 AuxInfo=1/0/N:28,24,25,27,26,22,23,21,20,17,18,16,19,15,12,9,5,14,11,8,6,7,10,13,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:46SS1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s6;s1s7;s9;s6;s1s2s4;s11;s12s14;s7;s8;s8;s10;s11;s14;s16;s19s22;s17;s18;s20;s21s26;s24s25;s5;s5;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999160 0.000000 4.854243 3.855372 0.000000 2.597069 2.697594 2.511148 0.000000 4.062775 3.199607 1.473375 1.503427 0.000000 5.176324 4.924994 1.455575 3.058206 2.467970 0.000000 2.600704 3.939245 3.387154 1.433809 2.568725 3.339699 0.000000 5.312997 3.680207 1.438329 3.372901 2.525305 2.487916 4.465452 0.000000 4.757396 5.085386 2.490035 3.274472 3.294625 1.378011 3.236185 3.186004 0.000000 1.745705 4.152435 4.575278 2.373338 3.791353 4.505034 1.414608 5.442165 4.059297 0.000000 5.689556 6.443839 3.788646 4.464441 4.554752 2.428879 4.046783 4.514737 1.428815 4.717011 0.000000 6.396485 6.178545 2.448580 4.140688 3.315738 1.432158 4.222989 3.497503 2.446782 5.489822 2.827885 0.000000 1.785329 1.623961 3.392517 1.382971 2.543185 4.104448 2.369593 3.765158 4.095464 2.557922 5.329761 5.343081 0.000000 6.804762 7.437631 4.265316 5.255453 5.058935 2.812102 4.788906 5.137189 2.459752 5.650183 1.419801 2.436955 6.322557 0.000000 7.094806 7.296888 3.714447 5.098658 4.523931 2.422976 4.849727 4.694507 2.820917 5.977612 2.459894 1.370666 6.304981 1.431674 0.000000 3.942404 5.212306 3.702106 2.538026 3.077984 3.255060 1.401931 5.012666 3.278802 2.440672 3.708924 3.679176 3.712990 4.073829 4.052081 0.000000 6.079139 4.682431 2.475086 4.437154 3.785298 2.858522 5.333165 1.408659 3.196763 6.194361 4.302610 3.778781 4.753147 4.958588 4.715278 5.799438 0.000000 5.591567 3.244961 2.459813 3.814461 2.944591 3.778792 5.139376 1.411175 4.511927 6.035367 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1.404146 0.000000 6.953710 5.201238 3.745383 5.558527 4.935635 4.254389 6.564109 2.425503 4.509011 7.317572 5.541407 5.104898 5.627771 6.216179 6.001648 7.141128 1.396539 2.796969 8.470792 6.277324 7.424427 8.311452 8.911277 0.000000 6.530161 3.965207 3.734272 5.076053 4.328438 4.913150 6.405050 2.426637 5.508999 7.179791 6.828779 5.813643 4.922074 7.501191 7.029519 7.185059 2.799412 1.393593 8.512819 7.718341 8.869436 8.510593 9.100196 2.414432 0.000000 7.052470 8.403849 6.199687 6.505627 6.872582 4.861750 5.778637 6.814818 3.743204 5.998621 2.432876 5.077627 7.195870 2.818460 4.249961 5.357657 6.381979 8.174861 5.832809 1.372026 2.428635 5.150833 5.400436 7.430316 9.001093 0.000000 7.983928 9.191712 6.503406 7.074839 7.218484 5.065126 6.323610 7.244021 4.247315 6.761029 2.818619 4.869911 7.962918 2.432990 3.747477 5.618392 6.843121 8.639699 6.575426 2.429064 1.372273 5.375229 5.886572 7.948117 9.523426 1.426258 0.000000 7.160745 4.901976 4.244569 5.833710 5.163985 5.114092 7.034129 2.809513 5.517820 7.760704 6.694019 5.991920 5.707319 7.384920 7.048859 7.752649 2.428812 2.427220 9.021307 7.465918 8.661002 9.008085 9.578441 1.396771 1.399367 8.681596 9.226863 0.000000 4.668498 4.181052 2.111158 2.125272 1.120002 2.699168 2.677250 3.388703 3.667034 4.038767 4.702714 3.086192 3.367610 4.930903 4.219382 2.702332 4.579885 3.854990 5.065019 5.893174 6.251962 4.061914 5.059552 5.797328 5.247272 6.983542 7.140356 6.083586 0.000000 4.395124 2.785246 2.131844 2.140298 1.125986 3.423331 3.419263 2.661319 4.286742 4.479436 5.607633 4.217197 2.688155 6.120675 5.504660 4.071920 4.058676 2.493395 5.768870 6.686562 7.525869 5.445623 6.161136 4.979516 3.823600 7.938054 8.310369 4.896782 1.822886 0.000000 4.026702 4.424137 2.747679 3.018818 3.381944 2.154166 3.118099 3.136192 1.091188 3.650388 2.179404 3.442923 3.490603 3.443423 3.912097 3.585063 3.137109 4.323636 4.474964 2.718998 4.635207 4.401107 4.791271 4.304431 5.221424 4.084770 4.881193 5.222936 4.008415 4.251071 0.000000 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6.585248 2.856935 5.314166 7.354168 6.521178 6.305580 5.981248 7.471704 7.343282 7.068027 2.455195 2.457189 8.426741 7.098424 8.737603 8.174370 8.790140 1.414963 1.411714 8.395345 9.142705 0.000000 4.619042 3.883522 2.093894 2.106249 1.102186 2.550724 2.825675 3.391184 3.827849 4.111324 4.797671 2.546512 3.170175 4.794050 3.803410 3.040298 4.467922 4.036280 5.215718 6.133607 6.123221 4.402021 5.324434 5.738313 5.410215 7.182330 7.180463 6.147145 0.000000 4.293147 2.539280 2.123828 2.077698 1.104771 3.330840 3.413095 2.692374 4.553332 4.435845 5.787928 3.749108 2.486513 6.041239 5.137056 4.156960 3.907135 2.832064 5.769408 7.046860 7.445803 5.545793 6.226687 4.889861 4.083025 8.244132 8.421372 4.977409 1.803469 0.000000 6.437960 6.614539 2.694161 4.399615 3.953307 2.163418 4.278352 2.863519 1.095538 5.384804 2.184879 3.443914 5.580746 3.477132 3.927620 3.739073 2.933136 3.884153 5.950225 2.734724 4.669101 4.499011 5.552687 3.964893 4.715779 4.124686 4.924570 4.760798 4.356049 4.776097 0.000000 6.719802 5.755023 2.719845 4.123229 2.816277 2.197051 4.623734 3.898166 3.438855 6.014197 3.939326 1.095420 5.248987 3.451971 2.157850 4.287998 4.344446 5.034498 6.942544 5.375175 4.666730 5.499267 6.713500 5.696336 6.234402 6.189089 5.894619 6.531083 2.138606 3.304373 4.346305 0.000000 8.634887 8.146690 4.653626 6.136502 5.059204 3.455477 6.180678 5.759262 3.928493 7.542971 3.469171 2.160643 7.414774 2.186242 1.096446 5.314654 5.824362 7.072415 8.128385 4.665680 2.744554 6.100347 7.482106 7.152953 8.196758 4.924666 4.134630 8.248687 4.323778 5.730390 5.023995 2.481441 0.000000 4.859474 5.599224 2.839560 2.853307 2.857329 2.430873 2.189827 4.089840 2.762770 3.450106 3.425462 2.861338 4.216333 3.740534 3.470592 1.090865 4.985557 4.864434 3.951838 4.446091 4.917839 2.171142 3.447426 6.285367 6.195551 5.443324 5.647028 6.817969 2.608946 3.957799 3.187243 3.377664 4.256798 0.000000 7.553156 6.494270 2.712176 5.195332 4.083381 2.596924 5.784403 2.187075 2.694102 7.025072 3.572673 3.429916 6.138025 4.241543 4.154723 5.634518 1.093851 3.440827 7.967574 4.419310 5.450330 6.764729 7.841438 2.167605 3.909270 5.563696 6.008313 3.440287 4.549620 4.360341 2.783266 3.925749 5.034983 4.908216 0.000000 3.844752 2.782174 2.742098 2.600972 2.688211 4.129241 3.638274 2.191579 4.762548 4.232662 6.189678 5.209709 2.562258 6.964706 6.511207 4.590834 3.445843 1.091643 5.494890 7.100547 8.385023 5.766179 6.149949 3.910549 2.159661 8.464778 9.039736 3.433322 3.786919 2.497998 4.396416 5.211256 7.367730 4.701749 4.360107 0.000000 3.107307 6.120315 6.594162 4.550319 5.976240 7.056310 3.463441 7.243303 7.198942 2.179455 8.022765 7.772424 4.579427 8.651775 8.509512 3.955391 8.493421 6.967274 1.094294 8.534566 9.664464 3.449817 2.186725 9.343841 7.997600 9.535205 10.066714 9.134513 6.193323 6.610026 6.927100 7.993165 9.211005 5.046085 8.943341 6.165233 0.000000 8.553806 9.081147 5.089584 6.692000 6.302472 4.130567 6.246077 5.282769 2.732235 7.222490 2.188125 4.917837 7.931875 3.475274 4.660319 5.311760 4.953688 6.306004 7.394503 1.096369 3.938698 5.528181 6.602799 5.726563 6.932413 2.168134 3.452995 6.684623 6.479527 7.193045 2.504047 5.995854 5.619216 4.730896 4.462851 6.859825 8.320301 0.000000 10.302949 10.259214 6.362376 7.942273 7.056495 4.944134 7.665964 7.293116 4.668848 8.935147 3.477914 4.133282 9.315142 2.186093 2.744201 6.502016 7.090977 8.662526 9.218172 3.938943 1.096617 6.869342 8.265480 8.294254 9.668667 3.450994 2.168627 9.520753 6.460828 7.871459 5.624449 4.830314 2.519565 5.495541 6.158463 9.070422 10.278727 5.035311 0.000000 5.687157 7.429275 5.199326 4.692948 5.201721 4.689959 3.419995 6.258001 4.432299 3.888679 4.571544 5.057442 5.812124 4.939937 5.159603 2.164634 7.073765 6.862043 3.443341 4.977641 5.628949 1.094924 2.178393 8.260473 8.089013 5.644345 5.947638 8.728055 4.961016 6.275172 4.597326 5.673715 5.811204 2.483162 6.978176 6.600695 4.353085 5.141357 6.218933 0.000000 5.058853 7.651504 6.689980 5.332925 6.398580 6.623812 3.921824 7.551688 6.448650 3.415940 6.854431 7.186669 5.966086 7.390824 7.529412 3.452321 8.579251 7.718840 2.175126 7.140345 8.124569 2.181444 1.094720 9.594021 8.846362 7.880612 8.349916 9.727372 6.364089 7.318321 6.314751 7.646115 8.187509 4.344170 8.747698 7.185421 2.516577 7.036478 8.725407 2.509286 0.000000 8.705579 7.409644 4.646067 6.772918 5.876969 4.955306 7.487620 3.446421 4.859380 8.505560 5.709858 5.890010 7.370854 6.561645 6.613441 7.593297 2.165040 3.915170 9.483916 6.156668 7.635068 8.671012 9.548479 1.096011 3.430494 7.270200 7.946410 2.181632 6.600048 5.855550 4.497621 6.271240 7.462379 7.061524 2.480124 5.006483 10.328881 5.860813 8.393325 8.982157 10.437577 0.000000 5.795656 4.517023 4.652681 5.059333 4.996555 5.892948 5.986194 3.441580 6.241955 6.400725 7.618600 7.059660 4.816347 8.565531 8.283045 6.852520 3.911311 2.164947 7.534339 8.291244 9.932853 7.917924 8.221700 3.431367 1.095709 9.668158 10.420529 2.179407 6.084273 4.622614 5.639862 7.127116 9.180610 6.913679 5.004851 2.464095 8.054515 7.843115 10.699814 8.692341 9.174833 4.345265 0.000000 10.669871 11.259410 7.137007 8.744575 8.262654 5.907084 8.181347 7.522782 4.665117 9.171884 3.455351 6.192248 10.072053 3.943270 5.376083 7.008902 7.082290 8.673146 9.158044 2.164097 3.438128 6.976450 8.110365 7.875114 9.332588 1.095505 2.190239 8.980599 8.185252 9.193885 4.830440 7.267339 6.002838 6.327926 6.353550 9.223647 10.079760 2.500117 4.347832 6.254082 8.331848 7.817091 10.284999 0.000000 11.419021 11.756931 7.632574 9.255637 8.564874 6.214140 8.767054 8.321569 5.380058 9.900106 3.950636 5.902427 10.650349 3.453882 4.674715 7.496878 7.939266 9.637086 9.953386 3.440701 2.166436 7.551951 8.842410 8.944506 10.478897 2.191403 1.095343 10.179168 8.181567 9.470448 6.001595 6.823628 4.845242 6.633142 7.026780 10.134433 10.948420 4.349116 2.503198 6.729051 9.098317 8.895629 11.500582 2.512448 0.000000 8.027754 6.658377 5.390336 6.750716 6.250841 6.238839 7.595873 3.951927 6.309258 8.282482 7.458841 7.361779 6.888870 8.439654 8.362404 8.108938 3.448117 3.450290 9.331507 7.928952 9.659573 9.175481 9.734649 2.185940 2.183433 9.193673 9.994390 1.094993 7.224363 5.985076 5.703735 7.583694 9.259583 7.887529 4.343839 4.334642 9.981080 7.445491 10.456186 9.730536 10.646196 2.522219 2.520915 9.705372 11.005204 0.000000 0.2113848 0.1172520 0.0881949 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= 321 322 322 322 322 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 19032 LenP2D= 58000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.07D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 314 315 316 316 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1829.01062861790 -1828.94114366205 0.069484955857 -1829.23122625569 -0.290082593640 -1828.54959858893 0.681627666759 -1829.36362577726 -0.814027188332 -1829.41384610224 -0.050220324977 -1829.42087740954 -0.007031307307 -1829.42171190829 -0.000834498749 -1829.42185574642 -0.000143838126 -1829.42185976564 -0.000004019223 -1829.42184383242 0.000015933218 -1829.42186306997 -0.000019237545 -1829.42185950996 0.000003560013 -1829.42186385701 -0.000004347057 -1829.42186395711 -0.000000100099 -1829.42186396445 -0.000000007339 -1829.42186396484 -0.000000000390 -1829.42186396493 -0.000000000088 -1829.42186396495 -0.000000000025 -1829.42186396 19 1.823189642573e+03 -9.941900342525e+03 3.464417397788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00796138e+00 -8.60737871e-01 7.66495345e-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 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005518933 0.024991543 -0.030553706 0.048644298 0.010469944 -0.008673149 -0.003896430 0.010653491 -0.009411272 -0.020904906 -0.007042261 0.009092813 0.006758160 -0.002601787 0.010474654 0.015623803 0.001250514 0.018513402 0.010791962 -0.003482776 0.006619006 -0.008941280 0.002211363 0.012779251 -0.006116233 -0.001317160 -0.009020997 -0.003308955 -0.010036616 0.012193342 0.004791447 0.009525000 -0.012918906 0.011543876 0.008539618 -0.001252262 -0.016808945 -0.007362434 0.011323211 -0.005235999 -0.009601280 0.012363782 -0.015659564 -0.009978003 -0.000118220 0.005302476 -0.001584041 0.004009289 -0.005117909 -0.002723092 -0.000563182 0.000650331 0.001911573 0.003966541 -0.006037638 0.005191731 -0.006528481 0.013701963 0.008904893 0.001748423 0.008616277 -0.000261419 0.013665450 -0.008706391 -0.004468502 0.006899158 -0.010711383 0.000009530 0.000411794 0.001052230 -0.007162640 -0.006139761 0.007581629 0.005421411 0.002079755 -0.013949893 -0.007718876 -0.005025532 -0.010707275 -0.001839187 -0.012687988 0.009107302 -0.002867700 -0.005521446 0.004444685 0.003283369 -0.009760340 -0.016940941 -0.003985845 -0.004684922 0.001894155 0.001849281 -0.001640072 0.002577679 0.000429142 0.001772219 -0.001413530 -0.002658856 0.003269325 -0.000200907 -0.001893761 0.001941246 -0.003030015 -0.001234199 0.000618733 0.003034729 -0.000692031 -0.000141279 -0.001027366 0.002094660 -0.002292484 0.001100402 0.002506692 -0.003488218 -0.001688255 -0.002981643 0.003686242 -0.001412031 -0.001468089 0.001600904 -0.003868330 0.000617838 -0.000591696 -0.000172563 -0.003472731 -0.002581430 0.003157447 0.002344428 0.000904256 -0.001644228 0.000673902 -0.003924328 -0.003609616 -0.002809876 0.000390612 0.005216798 -0.001635119 -0.002803735 0.048644298 0.008770354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1829.44499306555 -1829.44507626749 -0.000083201944 -1829.44507900660 -0.000002739108 -1829.44536304570 -0.000284039101 -1829.44537837399 -0.000015328287 -1829.44536472650 0.000013647486 -1829.44538038646 -0.000015659958 -1829.44538098477 -0.000000598309 -1829.44538098558 -0.000000000813 -1829.44538098637 -0.000000000786 -1829.44538098639 -0.000000000025 -1829.44538098642 -0.000000000027 -1829.44538099 12 1.821998590278e+03 -9.717823603390e+03 3.352753941949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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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22.752834 22.773291 22.781188 22.785571 31.511858 31.579957 191.636527 191.827320 121.095658 121.096018 22.045139 22.046208 15.957427 15.958414 15.954527 15.955696 15.953040 15.956998 15.953621 15.955211 15.953464 15.954011 15.953832 15.954429 15.955892 15.956062 15.955739 15.954194 15.956071 15.952588 15.954556 15.955876 15.955664 15.954449 15.953884 15.956102 18.392252 18.391383 17.453902 17.459542 17.471600 17.449974 17.463672 17.469423 1.819626 1.836515 1.502112 1.598059 1.539362 1.777150 1.677710 1.716904 1.648025 1.698970 1.643019 1.730987 1.665664 1.661160 2.090657 1.731741 1.521496 1.688520 1.579103 1.572649 1.382387 1.466678 1.648152 1.602366 1.344845 1.426195 1.176758 1.268180 1.244760 1.434037 1.297130 1.365951 1.441377 1.316270 1.490825 1.342680 1.292518 1.348488 1.256532 1.304357 1.398947 1.352883 1.302105 1.192937 1.028699 1.722690 1.334065 1.379472 1.877950 1.161518 1.270406 1.561453 1.520720 1.429309 1.278633 1.359398 1.375932 1.481815 1.219566 1.234159 1.295906 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57.403476 57.393645 57.394588 57.399386 57.402992 57.401852 57.400222 57.400424 57.389389 57.384104 57.379872 57.382267 80.070959 80.069570 495.163704 495.407124 1.821998590278D+03 PT43154.500S Fri Feb 9 05:39:38 2018 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 S S N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.368661 0.134667 -0.249660 -0.079633 -0.518991 0.368221 0.687482 0.442140 -0.525364 -0.455304 0.396764 -0.419959 -0.643111 0.354726 -0.411912 -0.306809 -0.355524 -0.343965 -0.276980 -0.418859 -0.412325 -0.247962 -0.245816 -0.247480 -0.252916 -0.246151 -0.242700 -0.263672 0.248607 0.256782 0.284506 0.266618 0.243477 0.263203 0.255786 0.229522 0.250640 0.249392 0.244523 0.233024 0.235741 0.224359 0.228550 0.234482 0.234213 0.229007 0.00000 -9.98922 -9.97299 -9.96175 -9.95624 -9.95053 -9.93015 -9.92919 -9.92819 -9.92407 -9.92363 -9.92323 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5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74111 1.22723 0.97943 1.00547 1.09542 0.87794 1.79273 1.79718 1.80431 0.21130 0.21044 0.20969 0.63195 0.69103 0.77705 0.36996 0.52662 0.73771 0.74105 1.22735 0.97782 1.00854 1.07043 0.87063 1.79065 1.80821 1.79688 0.21312 0.20975 0.21234 0.58761 0.81938 0.66184 0.37438 0.87597 0.67133 1.15906 0.83114 0.79996 0.76565 0.99693 1.01559 1.09123 0.14414 0.18582 0.25412 1.15926 0.83090 0.82598 0.72855 0.98377 0.97118 1.10541 0.03546 0.09765 0.35299 1.17433 0.81415 0.73485 0.71632 1.01449 0.74395 0.85470 0.30018 0.04541 0.11174 1.17437 0.81396 0.75679 0.37514 0.81153 0.81627 0.94579 0.05350 0.07188 -0.19024 1.17433 0.81399 0.76456 0.25625 0.83937 0.92238 0.83385 -0.10784 -0.28233 0.14219 1.17441 0.81406 0.76384 0.33701 0.80957 0.94522 0.80995 0.02530 -0.16462 0.12749 1.17432 0.81388 0.74616 0.57934 0.84776 0.84696 0.93522 0.16838 0.20487 0.25373 1.17434 0.81392 0.73549 0.71067 0.87708 0.87830 0.85137 0.08122 0.04554 0.24141 1.17436 0.81381 0.75446 0.45240 0.85446 0.83444 0.91710 0.00719 0.04356 -0.25675 1.17435 0.81402 0.74787 0.55206 0.86865 0.83574 0.91919 0.15625 0.17132 0.14404 1.17459 0.81400 0.77022 0.68806 0.89791 0.80711 0.80475 0.13729 0.25899 0.24684 1.17434 0.81384 0.75446 0.45576 0.85887 0.83969 0.91159 0.01989 0.05780 -0.25908 1.17438 0.81397 0.75121 0.57293 0.85141 0.83084 0.92999 0.18768 0.20626 0.11198 1.17433 0.81404 0.75208 0.53146 0.88659 0.94121 0.80632 0.00525 0.14924 0.21394 1.17434 0.81407 0.75041 0.53094 0.88869 0.90728 0.83280 0.12564 0.13422 0.19248 1.17433 0.81402 0.75151 0.53617 0.87836 0.92973 0.82399 0.07774 0.16025 0.17310 1.17436 0.81411 0.75112 0.54549 0.88224 0.93938 0.79798 0.02112 0.15938 0.19583 1.17438 0.81401 0.75288 0.55149 0.85498 0.83405 0.92461 0.16835 0.18970 0.15841 1.17438 0.81401 0.75315 0.54762 0.84471 0.82672 0.94109 0.15191 0.17547 0.18000 1.17440 0.81413 0.75448 0.54088 0.91101 0.91264 0.78257 0.11629 0.04033 0.20081 1.17441 0.81417 0.75491 0.53395 0.91085 0.90135 0.79360 0.13242 0.00168 0.22727 1.17442 0.81413 0.75524 0.52948 0.86568 0.93260 0.80464 0.05195 0.11690 0.18258 1.17442 0.81411 0.75534 0.53902 0.87286 0.92751 0.80218 0.12382 0.05930 0.17122 1.17442 0.81414 0.75474 0.53406 0.84863 0.82575 0.92871 0.12262 0.14149 0.09805 1.17441 0.81415 0.75402 0.53591 0.85898 0.83599 0.90986 0.19348 0.20323 -0.03579 1.17440 0.81418 0.75265 0.53306 0.88382 0.90405 0.82251 0.16942 -0.01321 0.21944 0.51396 0.22489 0.50223 0.20870 0.51254 0.20486 0.51537 0.24517 0.51501 0.24463 0.51359 0.21372 0.51509 0.22883 0.51438 0.22411 0.51340 0.23847 0.51561 0.23836 0.51569 0.24242 0.51457 0.24784 0.51470 0.25004 0.51628 0.25915 0.51579 0.25390 0.51575 0.25352 0.51568 0.25349 0.51579 0.25551 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 S S N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.313427 0.082734 -0.243642 -0.091164 -0.510112 0.371019 0.643243 0.357771 -0.570613 -0.409355 0.404974 -0.383496 -0.599771 0.372848 -0.430645 -0.274448 -0.350877 -0.319209 -0.281001 -0.422875 -0.409058 -0.247534 -0.244617 -0.227609 -0.239778 -0.242597 -0.244253 -0.260313 0.261152 0.289067 0.282600 0.239467 0.240361 0.272694 0.256082 0.261510 0.248130 0.246028 0.241891 0.237581 0.235258 0.224570 0.230311 0.230724 0.230828 0.228696 0.00000 -1.86118886e+00 -1.16637573e+00 -4.36654096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7307 -2.9646 -1.1099 5.6921 -175.8985 -175.9273 -172.6128 -7.6973 -6.8259 -9.7002 -1.0856 -1.1144 2.2001 -7.6973 -6.8259 -9.7002 -173.0415 -228.5368 -161.4430 -142.8698 -120.6384 -115.7527 -65.5050 -119.3100 -107.3079 -8.3480 -6353.2717 -8997.7296 -1775.0452 -1091.2214 -310.9468 -1230.9313 -881.3173 -141.0114 -712.2486 -2431.3206 -1371.0238 -1850.4595 -297.5669 -111.3990 -344.9019 0 -1829.445381 4.291E-9 2.759E-5 -0.8071318,-0.828557,1.6356888,-5.7227754,-5.0748676,-7.2118357 C01 [X(C24H18N2S2)] -1.8611889 -1.1663757 -0.4366541 @ -0.000100130 0.000016982 -0.000057105 -0.000019515 -0.000007238 -0.000032040 -0.000038052 0.000039131 -0.000037077 -0.000091968 0.000014360 0.000039471 0.000037616 -0.000055293 0.000027552 -0.000017820 -0.000002937 0.000007497 -0.000025650 -0.000041331 -0.000027287 0.000076371 0.000002633 -0.000063111 0.000034193 0.000042075 -0.000000548 0.000112865 0.000055967 0.000018847 -0.000033748 -0.000031085 0.000052220 -0.000010884 0.000014494 0.000027681 0.000085000 -0.000047922 0.000039811 0.000004740 0.000004416 -0.000061683 0.000037045 0.000025053 0.000012054 0.000026154 0.000020834 0.000006414 -0.000039989 0.000048156 0.000038439 0.000017279 -0.000008258 0.000016542 -0.000016845 -0.000020531 -0.000005258 0.000002176 0.000001338 -0.000007470 -0.000005935 -0.000004799 0.000015361 -0.000001264 -0.000017426 -0.000005907 -0.000004609 0.000013953 -0.000003458 0.000019917 -0.000008181 -0.000023747 -0.000009163 0.000023013 0.000003247 0.000006015 0.000003521 0.000001421 -0.000006262 -0.000006476 0.000011715 -0.000007102 -0.000015303 0.000000891 0.000017058 -0.000009008 0.000025733 -0.000026221 -0.000014794 -0.000002355 -0.000008699 -0.000006025 0.000001237 -0.000001132 0.000003223 0.000001099 -0.000003477 -0.000001009 0.000002232 0.000008926 -0.000008014 -0.000010174 -0.000004637 -0.000003273 0.000004693 -0.000003662 -0.000017494 -0.000021167 -0.000002441 0.000002560 -0.000006117 -0.000001494 -0.000003448 0.000002262 0.000004461 0.000005247 0.000008052 -0.000003282 0.000004995 -0.000001979 -0.000000866 0.000000876 0.000000339 -0.000001935 -0.000002127 0.000002898 0.000004322 -0.000007252 -0.000005230 -0.000005735 -0.000004210 0.000006580 -0.000000440 -0.000000268 0.000000654 -0.000001180 0.000000872 -0.000003230 380.4001999999997 AuxInfo=1/0/N:28,24,25,27,26,22,23,21,20,17,18,16,19,15,12,9,5,14,11,8,6,7,10,13,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:46SS1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s6;s1s7;s9;s6;s1s2s4;s11;s12s14;s7;s8;s8;s10;s11;s14;s16;s19s22;s17;s18;s20;s21s26;s24s25;s5;s5;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000251560 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H18N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.4001999999997 0 1 AuxInfo=1/0/N:28,24,25,27,26,22,23,21,20,17,18,16,19,15,12,9,5,14,11,8,6,7,10,13,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:46SS1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s6;s1s7;s9;s6;s1s2s4;s11;s12s14;s7;s8;s8;s10;s11;s14;s16;s19s22;s17;s18;s20;s21s26;s24s25;s5;s5;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18157.inp" -scrdir="/scratch/" chk=000251560-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 000251560 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000058 0.073156 0.025466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.370704e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2713.6257314807 332 768 332 104 104 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 46 46 46 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 0 380.4001999999997 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5.241624 5.555122 0.000000 7.858176 7.989209 3.789475 5.588705 4.885875 2.469532 5.327562 4.428417 1.429598 6.569289 0.000000 6.807373 6.199485 2.494818 4.204090 3.029718 1.438389 4.467403 3.660130 2.449008 5.887094 2.844985 0.000000 1.839104 1.695868 3.627674 1.399402 2.526719 4.800433 2.394774 4.071518 5.666464 2.597165 6.940561 5.475688 0.000000 8.443003 8.393728 4.312041 6.044607 5.178103 2.871933 5.838631 5.190084 2.486590 7.151255 1.450421 2.463999 7.422089 0.000000 7.938132 7.561485 3.773202 5.418647 4.374859 2.462552 5.433873 4.843893 2.832141 6.816262 2.475896 1.394984 6.744377 1.433254 0.000000 4.023561 5.309219 3.363884 2.541535 3.116454 3.321189 1.413190 4.473394 3.583771 2.450190 4.336739 3.889475 3.746607 4.781349 4.558984 0.000000 6.893218 5.757700 2.482976 4.725778 3.765784 2.919695 5.437117 1.424620 3.131425 6.562538 4.272906 3.972043 5.493089 5.071274 4.914775 5.534312 0.000000 4.873460 3.710051 2.490415 3.304163 2.967008 3.773896 4.260395 1.420218 4.291629 5.037179 5.704426 4.929967 3.557653 6.538559 6.176280 4.956675 2.445494 0.000000 2.890453 5.639718 5.608356 3.694906 5.041060 5.994258 2.471339 6.351715 6.154740 1.405327 6.970975 6.690476 3.993810 7.570966 7.416333 2.861143 7.582788 6.226470 0.000000 8.719926 9.117173 4.976715 6.667502 6.132285 3.789068 6.244994 5.394860 2.504343 7.339896 1.436231 4.280994 7.987481 2.484355 3.783542 5.192256 5.083015 6.568064 7.546943 0.000000 9.729570 9.797925 5.744970 7.402216 6.580354 4.304789 7.082105 6.586839 3.790341 8.336664 2.487924 3.784861 8.790791 1.433157 2.512108 5.907626 6.354473 7.941234 8.605820 2.842329 0.000000 4.593932 6.457761 4.702067 3.786440 4.522644 4.494804 2.430811 5.724167 4.438904 2.793779 4.905854 5.005715 4.806534 5.370733 5.397370 1.411656 6.704896 6.153530 2.453626 5.464509 6.264710 0.000000 4.159792 6.603868 5.667899 4.238792 5.319754 5.706137 2.827159 6.547543 5.665341 2.420951 6.228490 6.306617 4.913080 6.774971 6.789756 2.464783 7.634158 6.703929 1.414056 6.682697 7.655893 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0.000000 6.719803 5.755023 2.719844 4.123229 2.816276 2.197051 4.623734 3.898166 3.438854 6.014197 3.939326 1.095419 5.248987 3.451971 2.157850 4.287998 4.344445 5.034497 6.942544 5.375175 4.666729 5.499267 6.713500 5.696335 6.234401 6.189089 5.894619 6.531082 2.138606 3.304373 4.346304 0.000000 8.634887 8.146690 4.653626 6.136502 5.059204 3.455477 6.180678 5.759262 3.928493 7.542970 3.469171 2.160642 7.414774 2.186242 1.096446 5.314654 5.824362 7.072415 8.128385 4.665680 2.744553 6.100347 7.482106 7.152952 8.196758 4.924666 4.134631 8.248687 4.323778 5.730390 5.023995 2.481441 0.000000 4.859475 5.599224 2.839560 2.853307 2.857329 2.430873 2.189827 4.089841 2.762770 3.450106 3.425461 2.861338 4.216334 3.740533 3.470591 1.090865 4.985557 4.864434 3.951839 4.446091 4.917839 2.171142 3.447427 6.285367 6.195551 5.443324 5.647027 6.817969 2.608946 3.957800 3.187243 3.377664 4.256797 0.000000 7.553157 6.494270 2.712176 5.195332 4.083382 2.596924 5.784402 2.187076 2.694102 7.025072 3.572673 3.429916 6.138025 4.241543 4.154723 5.634518 1.093851 3.440828 7.967575 4.419310 5.450329 6.764729 7.841438 2.167605 3.909270 5.563696 6.008313 3.440287 4.549620 4.360341 2.783266 3.925749 5.034983 4.908216 0.000000 3.844752 2.782173 2.742098 2.600971 2.688211 4.129241 3.638273 2.191578 4.762547 4.232662 6.189677 5.209709 2.562257 6.964705 6.511206 4.590834 3.445843 1.091643 5.494889 7.100547 8.385022 5.766178 6.149949 3.910548 2.159661 8.464778 9.039736 3.433322 3.786919 2.497997 4.396415 5.211255 7.367729 4.701749 4.360107 0.000000 3.107307 6.120314 6.594162 4.550319 5.976241 7.056310 3.463442 7.243303 7.198942 2.179455 8.022765 7.772425 4.579427 8.651775 8.509513 3.955391 8.493421 6.967274 1.094294 8.534566 9.664464 3.449817 2.186726 9.343840 7.997600 9.535206 10.066714 9.134513 6.193323 6.610026 6.927100 7.993166 9.211006 5.046086 8.943341 6.165233 0.000000 8.553806 9.081146 5.089584 6.692000 6.302472 4.130566 6.246077 5.282769 2.732236 7.222490 2.188125 4.917838 7.931875 3.475275 4.660319 5.311760 4.953687 6.306004 7.394503 1.096369 3.938698 5.528181 6.602799 5.726562 6.932413 2.168135 3.452995 6.684622 6.479527 7.193045 2.504047 5.995854 5.619216 4.730896 4.462850 6.859824 8.320301 0.000000 10.302949 10.259213 6.362375 7.942272 7.056495 4.944134 7.665964 7.293116 4.668848 8.935146 3.477914 4.133281 9.315141 2.186094 2.744201 6.502015 7.090977 8.662525 9.218172 3.938943 1.096617 6.869342 8.265479 8.294254 9.668667 3.450994 2.168627 9.520752 6.460827 7.871459 5.624449 4.830313 2.519565 5.495540 6.158463 9.070421 10.278727 5.035312 0.000000 5.687158 7.429275 5.199326 4.692948 5.201722 4.689959 3.419996 6.258001 4.432299 3.888679 4.571543 5.057442 5.812125 4.939936 5.159603 2.164634 7.073765 6.862043 3.443342 4.977641 5.628949 1.094925 2.178394 8.260473 8.089014 5.644346 5.947637 8.728055 4.961016 6.275172 4.597326 5.673715 5.811204 2.483162 6.978177 6.600695 4.353086 5.141357 6.218933 0.000000 5.058854 7.651504 6.689980 5.332925 6.398580 6.623812 3.921825 7.551688 6.448651 3.415941 6.854431 7.186669 5.966086 7.390824 7.529412 3.452321 8.579251 7.718840 2.175127 7.140345 8.124569 2.181444 1.094720 9.594021 8.846362 7.880612 8.349915 9.727372 6.364089 7.318321 6.314752 7.646115 8.187509 4.344171 8.747698 7.185421 2.516577 7.036478 8.725406 2.509286 0.000000 8.705580 7.409644 4.646068 6.772919 5.876969 4.955306 7.487620 3.446421 4.859380 8.505560 5.709858 5.890011 7.370854 6.561645 6.613441 7.593297 2.165040 3.915170 9.483916 6.156668 7.635068 8.671012 9.548479 1.096012 3.430495 7.270200 7.946410 2.181632 6.600048 5.855551 4.497621 6.271240 7.462379 7.061525 2.480124 5.006484 10.328881 5.860813 8.393325 8.982157 10.437578 0.000000 5.795657 4.517023 4.652682 5.059333 4.996555 5.892948 5.986194 3.441580 6.241955 6.400725 7.618600 7.059662 4.816346 8.565532 8.283045 6.852521 3.911312 2.164947 7.534339 8.291245 9.932854 7.917924 8.221700 3.431367 1.095709 9.668159 10.420529 2.179408 6.084274 4.622614 5.639863 7.127116 9.180611 6.913680 5.004852 2.464096 8.054515 7.843115 10.699815 8.692341 9.174833 4.345266 0.000000 10.669871 11.259410 7.137006 8.744575 8.262654 5.907084 8.181347 7.522782 4.665118 9.171884 3.455352 6.192248 10.072053 3.943270 5.376083 7.008902 7.082290 8.673147 9.158044 2.164098 3.438128 6.976451 8.110365 7.875114 9.332589 1.095505 2.190239 8.980599 8.185252 9.193886 4.830441 7.267339 6.002838 6.327926 6.353550 9.223647 10.079761 2.500117 4.347832 6.254082 8.331849 7.817092 10.285000 0.000000 11.419021 11.756931 7.632574 9.255637 8.564874 6.214140 8.767054 8.321570 5.380058 9.900106 3.950636 5.902427 10.650349 3.453882 4.674716 7.496878 7.939266 9.637086 9.953387 3.440701 2.166437 7.551952 8.842410 8.944506 10.478897 2.191403 1.095343 10.179168 8.181567 9.470448 6.001595 6.823628 4.845243 6.633142 7.026780 10.134432 10.948421 4.349117 2.503199 6.729051 9.098318 8.895629 11.500583 2.512448 0.000000 8.027754 6.658377 5.390336 6.750717 6.250841 6.238839 7.595872 3.951927 6.309258 8.282482 7.458842 7.361780 6.888870 8.439653 8.362405 8.108938 3.448117 3.450289 9.331507 7.928953 9.659573 9.175481 9.734649 2.185940 2.183433 9.193674 9.994390 1.094993 7.224364 5.985076 5.703735 7.583694 9.259584 7.887530 4.343839 4.334642 9.981080 7.445491 10.456186 9.730536 10.646197 2.522219 2.520915 9.705372 11.005204 0.000000 C24H18N2S2 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 0 380.4001999999997 AuxInfo=1/0/N:28,24,25,27,26,22,23,21,20,17,18,16,19,15,12,9,5,14,11,8,6,7,10,13,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:46SS1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s6;s1s7;s9;s6;s1s2s4;s11;s12s14;s7;s8;s8;s10;s11;s14;s16;s19s22;s17;s18;s20;s21s26;s24s25;s5;s5;s9;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2113848 0.1172520 0.0881949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 19032 LenP2D= 58000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.07D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 314 315 315 316 316 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1829.05707020329 -1828.76345320877 0.293616994520 -1827.94735006268 0.816103146090 -1829.29599135368 -1.348641291002 -1829.39519662570 -0.099205272012 -1829.43509117926 -0.039894553562 -1829.44340973143 -0.008318552173 -1829.44502860104 -0.001618869615 -1829.44512818327 -0.000099582223 -1829.44519161624 -0.000063432969 -1829.44520373981 -0.000012123578 -1829.44527500829 -0.000071268470 -1829.44529248265 -0.000017474368 -1829.44528248817 0.000009994480 -1829.44529578956 -0.000013301389 -1829.44529610763 -0.000000318072 -1829.44529611605 -0.000000008417 -1829.44529611609 -0.000000000039 -1829.44529611639 -0.000000000300 -1829.44529611637 0.000000000018 -1829.44529612 20 1.821999135355e+03 -9.717824766723e+03 3.352754603770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 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= 740000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.14D+03 1.28D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.20D+02 3.31D+00. 138 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.98D+00 1.59D-01. 138 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.87D-03 5.05D-03. 115 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 4.77D-07 4.00D-05. 25 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 4.98D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 8.21D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 695 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.617 -70.707 313.566 -9.757 18.595 232.120 851.443 -193.709 603.736 -47.726 80.905 517.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10642S Fri Feb 9 06:24:14 2018 -88.12752 -88.04934 -14.07936 -14.04252 -10.00899 -9.98922 -9.97299 -9.96175 -9.95623 -9.95052 -9.93014 -9.92919 -9.92820 -9.92406 -9.92363 -9.92324 -9.92204 -9.92169 -9.91773 -9.91748 -9.91688 -9.91638 -9.91607 -9.90433 -9.90237 -9.90167 -9.89854 -9.89829 -7.72896 -7.65125 -5.75127 -5.74677 -5.73942 -5.67494 -5.66738 -5.66220 -0.93283 -0.88500 -0.80650 -0.79876 -0.77194 -0.76262 -0.75091 -0.71886 -0.71449 -0.69600 -0.68962 -0.67865 -0.67115 -0.66553 -0.64659 -0.63275 -0.58573 -0.57536 -0.57158 -0.56011 -0.55189 -0.54516 -0.53590 -0.52278 -0.49499 -0.49085 -0.47509 -0.46476 -0.46118 -0.45463 -0.43759 -0.42556 -0.42148 -0.41525 -0.41507 -0.41069 -0.40206 -0.39937 -0.38955 -0.38440 -0.38310 -0.37611 -0.37356 -0.37117 -0.36026 -0.35264 -0.34542 -0.34148 -0.33772 -0.33015 -0.32951 -0.31790 -0.31736 -0.31231 -0.30538 -0.30305 -0.29775 -0.28336 -0.27294 -0.26346 -0.25619 -0.23544 -0.22676 -0.22343 -0.21150 -0.19516 -0.19236 -0.17590 -0.08444 -0.07843 -0.05758 -0.05100 -0.03751 -0.03595 -0.03045 -0.02513 -0.01891 0.02418 0.03165 0.06224 0.08085 0.08246 0.08640 0.09211 0.09737 0.09985 0.10528 0.10585 0.10840 0.11292 0.11936 0.12301 0.12425 0.12925 0.13145 0.13449 0.13957 0.14120 0.14597 0.15330 0.15609 0.16479 0.17207 0.17539 0.18505 0.19604 0.19919 0.20366 0.21317 0.21571 0.21893 0.22516 0.22766 0.23762 0.24410 0.24768 0.24890 0.25330 0.25582 0.26523 0.27265 0.27523 0.27904 0.28016 0.28589 0.29349 0.29550 0.30149 0.30516 0.31263 0.31964 0.32535 0.32825 0.33232 0.33705 0.34219 0.34464 0.34872 0.35367 0.35504 0.35725 0.35938 0.36149 0.36346 0.36780 0.36983 0.37330 0.37903 0.38132 0.38394 0.38634 0.38994 0.39265 0.39620 0.39677 0.40480 0.40909 0.41060 0.41248 0.41895 0.42232 0.42397 0.42594 0.43111 0.43574 0.44179 0.44639 0.45469 0.45733 0.46966 0.47601 0.48064 0.48490 0.48967 0.51011 0.51368 0.51650 0.52304 0.53616 0.55053 0.55694 0.55957 0.57567 0.58127 0.58359 0.58584 0.59539 0.60104 0.61005 0.61715 0.62129 0.62646 0.63206 0.63731 0.64022 0.64967 0.65962 0.66794 0.67188 0.68360 0.69959 0.70280 0.70722 0.71031 0.72094 0.74152 0.74429 0.75253 0.76036 0.80044 0.80604 0.82040 0.84745 0.87631 0.89241 0.89277 0.90019 0.91498 0.91839 0.92373 0.93953 0.94472 0.95422 0.95520 0.97212 0.97480 0.97905 0.98955 0.99414 1.00576 1.03442 1.04548 1.05128 1.06391 1.07864 1.10280 1.11233 1.11429 1.13404 1.13608 1.14277 1.15689 1.16830 1.18520 1.21126 1.22585 1.24113 1.25176 1.27366 1.29165 1.31909 1.37460 1.39186 1.43428 1.45739 1.47578 1.51187 1.51743 1.54791 1.60371 5.08537 5.10175 5.14436 5.17280 5.20630 5.22389 7.39571 7.54969 22.26618 22.27972 22.33857 22.43440 22.46231 22.52370 22.53978 22.55721 22.55839 22.56553 22.56763 22.57109 22.59818 22.64188 22.64445 22.66748 22.67095 22.68294 22.69451 22.74049 22.75284 22.77329 22.78119 22.78558 31.51187 31.57998 191.63653 191.82733 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 S S N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.313198 0.082589 -0.243794 -0.091278 -0.510119 0.371093 0.643525 0.358048 -0.570543 -0.409053 0.405137 -0.383741 -0.599498 0.372679 -0.430432 -0.274760 -0.350831 -0.319332 -0.281026 -0.422904 -0.409044 -0.247600 -0.244597 -0.227617 -0.239785 -0.242631 -0.244323 -0.260291 0.261144 0.289068 0.282573 0.239526 0.240341 0.272721 0.256084 0.261411 0.248157 0.246026 0.241876 0.237574 0.235237 0.224592 0.230309 0.230747 0.230867 0.228675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S N N C C C C C C C C C C C C C C C C C C C C C C C C 0.313198 0.082589 -0.243794 -0.091278 0.040094 0.371093 0.643525 0.358048 -0.287970 -0.409053 0.405137 -0.144215 -0.599498 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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 7.2784 19.3332 31.4856 43.4155 50.7383 67.9762 90.1281 98.0976 132.7652 143.3608 174.1066 187.6145 192.0854 205.3230 241.1803 277.8456 298.8067 321.9019 329.1341 342.6109 380.0758 391.8964 402.1180 406.3236 428.1223 429.3542 477.7159 484.1652 489.2856 507.9600 515.0303 524.8338 531.6671 555.7725 574.4832 598.7247 614.4049 618.0960 644.5251 665.6926 680.7194 690.8751 712.5450 726.2300 756.6739 757.6348 760.2017 761.4464 777.2146 781.6974 796.3960 823.7846 826.8311 852.7057 871.6511 888.3132 895.6050 908.5167 918.6324 936.4470 945.1178 954.0247 967.0388 972.4755 981.0757 984.4266 986.2347 992.9485 1006.2801 1022.3459 1025.4822 1030.6511 1059.9702 1071.2367 1090.6447 1099.6011 1131.1840 1138.1114 1162.4573 1173.0177 1174.4338 1177.1365 1198.8590 1200.3881 1209.5065 1238.4837 1258.5548 1265.9299 1277.4206 1282.4575 1316.2020 1333.6889 1357.5081 1372.2024 1384.8145 1395.7457 1404.4608 1413.7620 1422.4248 1436.9081 1444.7793 1446.7236 1456.1515 1459.9816 1467.7763 1487.4699 1513.7484 1575.3625 1587.6678 1589.0901 1598.5481 1600.8087 1613.3216 1637.2978 3008.4991 3084.0430 3121.7625 3124.7483 3127.3864 3127.7046 3138.1916 3140.9198 3141.3656 3144.5923 3149.8062 3154.3169 3157.0170 3163.4945 3167.8418 3170.9516 3188.6753 3191.3062 6.2426 5.0676 5.3461 6.1158 4.0372 5.9437 8.6172 5.7724 5.4372 6.8932 5.4969 4.4915 4.1728 6.7762 7.3728 4.8448 4.1356 6.3408 5.7843 3.0440 12.7980 6.3112 3.2046 2.9108 3.3067 4.2810 2.8213 4.6234 7.2222 5.7022 6.4066 3.9678 4.3725 5.0138 4.3716 6.3509 6.2502 6.4823 7.0713 3.2822 6.3797 2.0772 4.1049 2.8995 1.4562 1.7060 3.6403 1.5923 3.8352 3.7803 4.2166 1.4015 1.2705 1.3656 1.4960 4.7323 1.5918 4.6667 1.5800 1.3942 3.7722 1.3603 1.3718 1.4085 1.3194 3.3466 1.5584 1.3415 6.6995 2.3218 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