Gaussian 09 GINC-KIMIK2020 CBGUSER 000165835 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.5101999999998 0 1 AuxInfo=1/0/N:18,15,16,10,11,9,17,12,13,14,19,1,2,3,7,6,8,5,4/E:(2,3)(4,5)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:33ClClClNNN2N2N2CCCC3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s6s9;s7s12;s5s8s13;s1s10;s2s11;s5s7;s5;s3s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-641.inp" -scrdir="/scratch/" chk=000165835.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 000165835 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 35 35 35 14 14 14 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 3 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 15 15 16 16 17 18 18 18 15 16 19 9 10 11 14 17 18 12 19 13 17 14 19 12 20 21 15 22 23 16 24 25 13 14 26 27 28 29 30 31 32 33 1.7798 1.7799 1.7133 1.4648 1.4616 1.4616 1.3658 1.3698 1.4429 1.3548 1.3548 1.3723 1.3167 1.3415 1.3508 1.4894 1.0936 1.0977 1.5208 1.096 1.0986 1.5207 1.0937 1.098 1.3914 1.3857 1.0945 1.0906 1.0946 1.0904 1.0816 1.0928 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 14 14 17 12 13 14 4 4 4 12 12 20 4 4 4 15 15 22 4 4 4 16 16 24 6 6 9 7 7 12 5 5 8 1 1 1 10 10 26 2 2 2 11 11 28 5 5 7 5 5 5 31 31 32 3 3 6 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 10 11 11 17 18 18 19 17 19 12 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 9 13 13 12 14 14 8 13 13 10 26 27 26 27 27 11 28 29 28 29 29 7 30 30 31 32 33 32 33 33 6 8 8 110.3724 110.3639 110.5519 107.0962 126.8475 126.0562 117.5101 104.8508 110.4597 112.461 111.9146 110.9909 103.2225 110.4855 107.4101 110.0013 111.3517 110.9526 107.4668 109.7573 107.2093 110.0051 111.6247 111.4759 105.0306 110.4954 108.0083 117.3132 119.0873 123.5995 132.3949 110.7305 116.8745 127.5896 105.1765 127.234 110.2874 107.7297 103.5537 111.8562 113.7408 109.2061 110.2864 107.7416 103.7112 111.8496 113.7456 109.0506 112.146 122.4586 125.3954 108.3798 109.5573 108.3858 109.928 110.6176 109.9343 115.5486 115.6169 128.8344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 18 18 14 14 18 18 14 14 14 17 17 17 19 19 12 12 17 17 13 13 19 19 14 14 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 9 9 7 7 12 12 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 12 12 19 19 13 13 17 17 14 14 19 19 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 12 20 21 12 20 21 15 22 23 15 22 23 16 24 25 16 24 25 8 13 8 13 7 30 7 30 31 32 33 31 32 33 9 13 3 8 12 14 5 30 5 13 3 6 6 13 6 13 6 13 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 7 14 7 14 5 8 5 8 -60.0055 -175.6701 64.3437 177.4958 61.8312 -58.1549 -178.921 62.05 -57.2807 -56.5326 -175.5617 65.1076 -58.9252 -175.1063 64.0073 178.6815 62.5004 -58.3861 -179.9389 0.053 -0.0583 179.9336 -0.0579 179.9595 -179.9397 0.0778 60.0914 -179.9624 -60.005 -120.0497 -0.1036 119.8538 -179.9386 -0.0107 -179.9773 -0.0017 179.9756 -0.0007 0.0359 -179.9822 -179.9999 0.0099 179.978 0.0025 -45.075 135.0006 75.7219 -104.2025 -169.7029 10.3727 -179.3275 -59.4542 64.8529 -57.9466 61.9268 -173.7662 58.3224 178.1958 -57.4972 -179.3222 -59.4387 64.6576 -59.0676 60.8159 -175.0878 57.171 177.0545 -58.8492 -179.9541 0.0209 -0.031 179.9441 -0.0334 179.9585 179.9862 -0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 11935 NPrTT= 58408 LenC2= 10051 LenP2D= 31255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.24D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00272 0.00418 0.00507 0.00526 0.00962 0.00998 0.01131 0.01693 0.01780 0.02207 0.02234 0.02284 0.02312 0.02364 0.02623 0.03189 0.04443 0.04940 0.05076 0.05536 0.05555 0.05671 0.05749 0.05930 0.05975 0.06044 0.06730 0.07615 0.07713 0.09420 0.09798 0.10111 0.12710 0.12858 0.13301 0.15049 0.15583 0.15997 0.16007 0.16012 0.16065 0.16138 0.16371 0.19227 0.20706 0.22249 0.22669 0.22886 0.23877 0.24520 0.24778 0.24977 0.25008 0.25026 0.25044 0.25377 0.26242 0.26897 0.27392 0.27908 0.30530 0.31549 0.32038 0.33788 0.33892 0.33954 0.34163 0.34306 0.34359 0.34414 0.34482 0.34489 0.34504 0.34586 0.34701 0.34789 0.34953 0.35809 0.37612 0.38251 0.39380 0.40448 0.41270 0.45539 0.46480 0.49811 0.50664 0.51847 0.52977 0.54243 0.56686 0.60926 RFO step: Lambda=-4.07648788D-08. 1 2 3 0.00202197 0.00000152 0.00000000 0.00000076 0.00000018 0.00000018 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 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 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 3.58927 3.58914 3.42656 2.77638 2.77308 2.77186 2.63068 2.65961 2.77638 2.59426 2.56495 2.66528 2.54001 2.56524 2.56095 2.88017 2.08834 2.09259 2.91361 2.08825 2.09580 2.91512 2.09083 2.09651 2.67404 2.71286 2.07813 2.07978 2.08008 2.07806 2.05713 2.08343 2.08098 2.08342 2.08697 2.08744 2.10285 1.84770 2.20026 2.23521 2.06838 1.81458 1.94601 1.96929 1.89797 1.91982 1.88692 1.89295 1.89539 1.95351 1.90270 1.93024 1.89452 1.90053 1.88060 1.96841 1.89865 1.92705 1.90475 1.89322 1.86908 2.07082 2.06613 2.14565 2.31873 1.92550 2.03893 2.24064 1.84843 2.19411 1.91417 1.84617 1.83352 1.95666 1.96785 1.93719 1.90157 1.84376 1.85118 1.96296 1.96474 1.93182 1.98856 2.12041 2.17420 1.92356 1.90496 1.92440 1.90749 1.89470 1.90860 2.01586 2.01453 2.25279 -1.43571 2.75414 0.68051 1.82210 -0.27124 -2.34487 1.85871 -0.23735 -2.30197 -1.40014 2.78699 0.72237 -1.41571 2.75174 0.70545 1.84318 -0.27256 -2.31885 3.13601 -0.00250 0.00017 -3.13833 0.00238 -3.13552 3.13806 0.00016 1.03539 3.13033 -1.05603 -2.09917 -0.00422 2.09260 3.10055 -0.00534 -3.13765 0.00682 -3.13460 -0.00054 -0.00113 3.13664 -3.13610 0.00183 3.13969 -0.00477 -1.50161 1.60256 0.59808 -2.58094 2.65016 -0.52886 -3.13738 -1.09204 1.10936 -1.03654 1.00880 -3.07298 1.00630 3.05164 -1.03014 -3.13648 -1.09838 1.09838 -1.02421 1.01388 -3.07255 1.00650 3.04459 -1.04183 3.13660 0.00292 0.03233 -3.10134 0.00196 -3.13665 3.13737 -0.00124 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00001 -0.00005 0.00006 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00006 0.00001 -0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00005 0.00005 -0.00007 0.00003 -0.00002 0.00012 -0.00003 -0.00005 -0.00003 0.00001 -0.00002 0.00004 -0.00006 -0.00003 0.00006 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 -0.00003 -0.00001 0.00011 0.00001 -0.00002 -0.00007 -0.00006 0.00014 -0.00009 0.00008 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00127 0.00135 0.00138 0.00020 0.00028 0.00031 0.00007 0.00005 0.00013 0.00115 0.00114 0.00121 0.00036 0.00030 0.00034 -0.00072 -0.00078 -0.00074 -0.00001 0.00012 -0.00001 0.00012 -0.00004 -0.00001 -0.00004 -0.00001 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 0.00020 -0.00012 0.00000 0.00009 0.00005 0.00013 -0.00006 -0.00009 0.00009 -0.00007 0.00010 0.00000 0.00020 0.00054 0.00012 0.00046 0.00008 0.00042 0.00005 -0.00005 0.00004 0.00007 -0.00004 0.00006 0.00003 -0.00008 0.00002 -0.00009 -0.00011 0.00005 -0.00010 -0.00012 0.00003 -0.00007 -0.00008 0.00007 0.00015 0.00007 -0.00019 -0.00027 -0.00016 -0.00003 -0.00010 0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00008 -0.00001 0.00000 0.00009 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00006 0.00008 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00007 0.00000 0.00005 -0.00001 0.00002 0.00023 -0.00008 -0.00007 0.00004 -0.00014 0.00001 0.00013 0.00004 -0.00006 -0.00002 -0.00007 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00011 -0.00002 0.00002 0.00022 -0.00005 -0.00007 -0.00004 -0.00004 0.00013 0.00002 0.00002 -0.00009 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00057 0.00055 0.00058 -0.00006 -0.00008 -0.00005 -0.00043 -0.00057 -0.00050 0.00020 0.00006 0.00014 0.00037 0.00028 0.00032 -0.00026 -0.00035 -0.00030 -0.00010 -0.00006 -0.00010 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0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00014 -0.00008 -0.00001 0.00021 0.00006 -0.00006 -0.00006 -0.00011 0.00007 0.00017 -0.00007 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00184 0.00190 0.00196 0.00014 0.00020 0.00026 -0.00036 -0.00052 -0.00037 0.00136 0.00120 0.00135 0.00072 0.00058 0.00066 -0.00098 -0.00113 -0.00104 -0.00011 0.00006 -0.00011 0.00006 0.00018 -0.00004 0.00018 -0.00003 -0.00084 -0.00086 -0.00083 -0.00084 -0.00086 -0.00084 0.00007 -0.00011 -0.00017 0.00019 0.00017 0.00036 -0.00034 -0.00011 0.00020 0.00000 0.00024 -0.00013 0.00149 0.00168 0.00137 0.00156 0.00136 0.00156 0.00030 0.00024 0.00037 0.00039 0.00033 0.00046 0.00031 0.00025 0.00038 -0.00049 -0.00056 -0.00049 -0.00038 -0.00045 -0.00039 -0.00043 -0.00050 -0.00043 0.00021 0.00000 0.00002 -0.00019 -0.00027 -0.00010 -0.00011 0.00006 3.58933 3.58917 3.42652 2.77635 2.77307 2.77185 2.63067 2.65961 2.77638 2.59428 2.56492 2.66530 2.53997 2.56520 2.56098 2.88017 2.08833 2.09259 2.91363 2.08826 2.09580 2.91512 2.09083 2.09650 2.67401 2.71290 2.07814 2.07976 2.08006 2.07805 2.05713 2.08342 2.08098 2.08342 2.08688 2.08757 2.10298 1.84770 2.20025 2.23521 2.06839 1.81458 1.94603 1.96938 1.89784 1.91987 1.88689 1.89297 1.89539 1.95386 1.90259 1.93013 1.89453 1.90040 1.88059 1.96859 1.89862 1.92696 1.90479 1.89313 1.86906 2.07081 2.06613 2.14566 2.31876 1.92548 2.03892 2.24064 1.84843 2.19411 1.91404 1.84609 1.83351 1.95687 1.96791 1.93712 1.90151 1.84365 1.85125 1.96313 1.96468 1.93181 1.98858 2.12040 2.17420 1.92352 1.90496 1.92443 1.90749 1.89470 1.90860 2.01588 2.01454 2.25277 -1.43387 2.75604 0.68248 1.82224 -0.27104 -2.34461 1.85835 -0.23787 -2.30234 -1.39878 2.78818 0.72371 -1.41498 2.75232 0.70611 1.84219 -0.27369 -2.31990 3.13590 -0.00243 0.00006 -3.13827 0.00256 -3.13555 3.13825 0.00013 1.03455 3.12948 -1.05686 -2.10001 -0.00508 2.09176 3.10063 -0.00545 -3.13782 0.00701 -3.13443 -0.00017 -0.00147 3.13652 -3.13590 0.00183 3.13993 -0.00490 -1.50012 1.60424 0.59944 -2.57938 2.65152 -0.52730 -3.13708 -1.09181 1.10973 -1.03615 1.00912 -3.07253 1.00661 3.05188 -1.02977 -3.13696 -1.09894 1.09788 -1.02459 1.01343 -3.07293 1.00607 3.04409 -1.04227 3.13681 0.00292 0.03235 -3.10153 0.00169 -3.13675 3.13726 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.009931 0.002022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255968e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 15 15 16 16 17 18 18 18 15 16 19 9 10 11 14 17 18 12 19 13 17 14 19 12 20 21 15 22 23 16 24 25 13 14 26 27 28 29 30 31 32 33 1.8994 1.8993 1.8133 1.4692 1.4675 1.4668 1.3921 1.4074 1.4692 1.3728 1.3573 1.4104 1.3441 1.3575 1.3552 1.5241 1.1051 1.1074 1.5418 1.1051 1.1091 1.5426 1.1064 1.1094 1.415 1.4356 1.0997 1.1006 1.1007 1.0997 1.0886 1.1025 1.1012 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 14 14 17 12 13 14 4 4 4 12 12 20 4 4 4 15 15 22 4 4 4 16 16 24 6 6 9 7 7 12 5 5 8 1 1 1 10 10 26 2 2 2 11 11 28 5 5 7 5 5 5 31 31 32 3 3 6 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 10 11 11 17 18 18 19 17 19 12 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 9 13 13 12 14 14 8 13 13 10 26 27 26 27 27 11 28 29 28 29 29 7 30 30 31 32 33 32 33 33 6 8 8 119.5745 119.6016 120.4841 105.8655 126.0654 128.0682 118.5094 103.9675 111.4983 112.8318 108.7457 109.9978 108.1123 108.4579 108.5978 111.9278 109.0168 110.5948 108.5478 108.8922 107.7504 112.7816 108.7845 110.4118 109.1343 108.4737 107.0901 118.6493 118.3803 122.9368 132.8536 110.323 116.8222 128.379 105.9075 125.7133 109.674 105.7779 105.0528 112.1084 112.7494 110.9927 108.9518 105.6396 106.0648 112.4695 112.5715 110.6849 113.9363 121.4907 124.5727 110.2117 109.146 110.2598 109.291 108.5586 109.3545 115.5003 115.4239 129.0756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 18 18 14 14 18 18 14 14 14 17 17 17 19 19 12 12 17 17 13 13 19 19 14 14 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 9 9 7 7 12 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 12 12 19 19 13 13 17 17 14 14 19 19 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 12 20 21 12 20 21 15 22 23 15 22 23 16 24 25 16 24 25 8 13 8 13 7 30 7 30 31 32 33 31 32 33 9 13 3 8 12 14 5 30 5 13 3 6 6 13 6 13 6 13 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 7 14 7 14 5 8 5 -82.2601 157.8005 38.9906 104.3984 -15.541 -134.3509 106.4965 -13.5991 -131.8931 -80.2219 159.6826 41.3885 -81.1139 157.6632 40.4194 105.6062 -15.6166 -132.8604 179.68 -0.143 0.01 -179.813 0.1366 -179.6518 179.7978 0.0094 59.3235 179.3549 -60.5059 -120.2734 -0.2419 119.8973 177.6486 -0.3059 -179.774 0.3905 -179.5992 -0.0309 -0.0649 179.716 -179.6854 0.105 179.891 -0.2735 -86.036 91.8197 34.2672 -147.8771 151.8431 -30.3012 -179.7584 -62.5695 63.5619 -59.3893 57.7997 -176.0689 57.6569 174.8458 -59.0228 -179.7068 -62.9326 62.9323 -58.683 58.0912 -176.0439 57.6682 174.4424 -59.6927 179.7137 0.1673 1.8525 -177.6939 0.1124 -179.7167 179.7578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.5101999999998 AuxInfo=1/0/N:18,15,16,10,11,9,17,12,13,14,19,1,2,3,7,6,8,5,4/E:(2,3)(4,5)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:33ClClClNNN2N2N2CCCC3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s6s9;s7s12;s5s8s13;s1s10;s2s11;s5s7;s5;s3s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.904698 0.000000 6.789547 8.576454 0.000000 4.027001 4.027109 5.177973 0.000000 7.457626 9.153880 5.020915 5.781475 0.000000 5.463019 6.382726 2.602550 2.848218 4.020111 0.000000 6.554929 7.295182 5.718029 4.357235 2.229269 3.698757 0.000000 6.783672 8.661510 2.600269 5.033394 2.429053 2.440379 3.567744 0.000000 5.113502 4.495142 5.023438 1.464783 4.722872 2.430109 3.149015 4.319429 0.000000 2.712473 5.113427 5.342172 1.461604 5.653496 3.265859 4.395301 5.028443 2.402598 0.000000 4.481896 2.712483 6.532084 1.461644 7.012311 4.229502 5.316164 6.446625 2.402507 2.402631 0.000000 5.376963 5.920352 3.865773 2.455756 3.489580 1.354809 2.528618 2.831616 1.489356 2.889828 3.742256 0.000000 6.025731 6.996599 4.369944 3.652468 2.185511 2.367321 1.372310 2.443188 2.539210 3.773612 4.855204 1.391370 0.000000 6.647085 8.242520 3.795520 4.725964 1.365808 2.676886 2.269264 1.341482 3.769600 4.704762 6.048330 2.366235 1.385678 0.000000 1.779809 5.279352 6.042853 2.443288 7.052029 4.376543 5.902409 6.205313 3.749708 1.520788 2.825364 4.294988 5.248603 6.066017 0.000000 5.941410 1.779922 6.832773 2.443303 7.539492 4.605094 5.842837 6.898915 2.847811 3.748339 1.520699 4.202561 5.363200 6.547464 4.217341 0.000000 7.370491 8.605956 5.988103 5.553172 1.369782 4.436812 1.316657 3.509853 4.388585 5.454631 6.594382 3.507468 2.131438 2.200389 6.922641 7.130848 0.000000 8.508703 10.580256 5.556620 7.143201 1.442854 5.147292 3.614700 3.050750 6.134217 6.935812 8.416932 4.831959 3.596926 2.512134 8.264521 8.945297 2.506922 0.000000 6.157031 7.731581 1.713327 4.145982 3.538075 1.354830 4.006100 1.350802 3.670463 4.308208 5.560563 2.316626 2.657052 2.211573 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22407 0.97370 1.01187 1.08047 0.91989 1.80235 1.79627 1.79025 0.22756 0.22797 0.22829 0.91611 0.83968 0.76523 0.95758 0.82704 0.68526 0.74381 1.22407 0.97373 1.01180 1.08076 0.91996 1.78685 1.79920 1.80280 0.22855 0.22775 0.22752 0.72212 0.87685 0.92183 0.60770 0.88921 0.97102 0.74383 1.22402 0.97471 1.00916 1.09892 0.89359 1.80441 1.79060 1.79368 0.22643 0.22785 0.22772 0.95338 0.77341 0.81146 0.93330 0.68920 0.75877 1.15936 0.83086 0.83251 0.75339 0.89599 1.01039 1.12443 0.03157 0.14559 0.25265 1.15912 0.83100 0.83562 0.65142 1.00445 1.05290 1.07031 0.06323 0.19121 0.24471 1.15971 0.83026 0.88548 0.74715 1.06915 0.92905 0.94688 0.08517 0.06819 0.18142 1.15970 0.83034 0.88452 0.73201 1.02727 0.99400 0.92769 0.05924 0.22345 0.18129 1.15970 0.83033 0.88623 0.72234 1.09008 0.95295 0.90713 0.13126 0.11739 0.10454 1.17418 0.81405 0.73017 0.67432 0.84300 0.88487 0.96980 0.05655 0.11979 0.20986 1.17427 0.81417 0.73390 0.60567 0.92232 0.88380 0.85721 0.11534 0.07535 0.10796 1.17427 0.81416 0.73393 0.59714 0.84764 0.91119 0.90721 0.09331 0.10118 0.10451 1.17439 0.81376 0.77237 0.37626 0.95329 0.81974 0.79941 -0.01098 0.04275 0.10381 1.17414 0.81378 0.75737 0.36602 0.94910 0.86697 0.86765 -0.00884 0.16640 0.16136 1.17417 0.81390 0.76950 0.23551 0.89866 0.88539 0.86028 0.11025 0.07743 0.06929 1.17430 0.81409 0.72897 0.79635 0.94139 0.87524 0.83990 0.18634 0.16485 0.17056 1.17430 0.81408 0.72801 0.80246 0.77817 0.93199 0.94630 0.10177 0.23017 0.18675 1.17434 0.81410 0.78049 0.42682 0.88610 0.84808 0.86721 0.14319 0.16058 0.18092 1.17418 0.81440 0.73893 0.69753 0.76759 0.97366 0.98233 0.07868 0.18491 0.19752 1.17428 0.81420 0.77149 0.51987 0.89584 0.84817 0.84296 0.33575 0.10911 0.14064 0.51623 0.24583 0.51518 0.23446 0.51723 0.22602 0.51710 0.27526 0.52020 0.23626 0.51728 0.27948 0.51092 0.20177 0.51922 0.20035 0.51083 0.20302 0.52004 0.19881 0.51510 0.20462 0.51164 0.22735 0.51359 0.25608 0.51172 0.22831 5.2735 2.8177 -1.6518 6.2031 -119.5568 -143.7154 -139.6759 11.2445 -10.1354 -1.2069 14.7592 -9.3993 -5.3599 11.2445 -10.1354 -1.2069 349.6503 69.8303 -1.0692 81.1604 23.6164 -58.5161 73.9096 46.2421 8.1696 16.8655 -7062.7733 -2454.3495 -1826.8573 571.9265 -203.8148 175.5338 -144.9483 -170.4561 -126.1406 -1703.4817 -1507.8718 -730.5257 -139.5125 -98.5882 42.9865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.5101999999998 AuxInfo=1/0/N:18,15,16,10,11,9,17,12,13,14,19,1,2,3,7,6,8,5,4/E:(2,3)(4,5)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:33ClClClNNN2N2N2CCCC3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s6s9;s7s12;s5s8s13;s1s10;s2s11;s5s7;s5;s3s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933591 0.000000 8.177538 6.069649 0.000000 4.167724 4.165716 5.758237 0.000000 5.876687 8.582986 5.160389 5.520427 0.000000 6.199118 5.052210 2.692461 3.261157 4.086683 0.000000 4.629610 7.651867 5.890912 3.874278 2.307043 3.766596 0.000000 6.655674 7.109096 2.689680 5.117098 2.475307 2.449043 3.642277 0.000000 5.119505 4.976978 5.171041 1.469199 4.837980 2.492773 3.212563 4.393235 0.000000 2.820745 5.124486 6.729367 1.467451 5.473006 4.285965 3.671816 5.634614 2.537745 0.000000 4.982312 2.808925 5.928203 1.466806 6.737744 3.789253 5.287213 5.919290 2.537536 2.547317 0.000000 5.301757 5.471006 3.985528 2.493842 3.577475 1.372824 2.589660 2.870969 1.524118 3.297669 3.499678 0.000000 5.034356 6.696158 4.506450 3.397966 2.257061 2.394514 1.410404 2.485699 2.582733 3.666519 4.629334 1.415038 0.000000 5.800104 7.365839 3.916216 4.611141 1.392095 2.716331 2.335932 1.357465 3.861746 4.879334 5.687677 2.428264 1.435583 0.000000 1.899360 5.280088 6.503081 2.494081 5.156231 4.454534 3.878708 5.323145 3.518536 1.541815 3.286127 3.692852 3.797264 4.660078 0.000000 5.489688 1.899292 4.963515 2.506693 6.726164 3.424861 5.765462 5.449153 3.297997 3.532408 1.542614 3.663791 4.824465 5.548797 3.674103 0.000000 5.179232 8.666997 6.141157 5.098599 1.407407 4.495219 1.344113 3.564960 4.470220 4.809991 6.469787 3.571937 2.170492 2.233822 4.697159 6.768723 0.000000 6.898076 9.731007 5.677181 6.921904 1.469196 5.219954 3.723026 3.102276 6.270118 6.839811 8.081810 4.936068 3.690649 2.550409 6.347159 7.921994 2.586364 0.000000 6.735690 5.962193 1.813258 4.450374 3.594796 1.357314 4.079038 1.355197 3.737607 5.271217 5.004710 2.346426 2.693787 2.242236 5.130297 4.412742 4.408707 4.426903 0.000000 6.115516 4.679001 5.105650 2.103179 5.633102 2.615941 4.169843 4.836422 1.105104 3.419440 2.578150 2.142761 3.403013 4.537598 4.444288 3.268077 5.387672 7.021816 3.948892 0.000000 5.170322 5.959615 6.025145 2.120741 4.841252 3.346905 2.871186 4.896080 1.107353 2.695039 3.343996 2.148923 2.711251 4.113966 3.872462 4.324753 4.197205 6.304468 4.466760 1.796676 0.000000 2.966992 6.119676 7.020271 2.105078 4.993606 4.478161 2.941526 5.569137 2.577834 1.105057 3.432132 3.258992 3.303193 4.602013 2.163858 4.454936 4.110471 6.386215 5.396275 3.574967 2.301102 0.000000 2.957226 5.205808 7.689444 2.127995 6.544336 5.261344 4.661615 6.731208 3.339532 1.109052 2.734093 4.322065 4.754261 5.987000 2.171293 3.916510 5.800913 7.902240 6.309302 4.043914 3.401574 1.788414 0.000000 4.696184 2.954421 6.902603 2.102587 7.451259 4.819152 5.902038 6.815992 3.420669 2.595595 1.106421 4.436166 5.421760 6.506439 3.263595 2.173186 7.076293 8.787673 5.980179 3.570616 4.046911 3.596076 2.350244 0.000000 5.965763 2.935527 6.194957 2.125429 7.324028 4.076210 5.802062 6.403624 2.710020 3.349577 1.109427 3.861028 5.117818 6.219299 4.314883 2.166812 7.044786 8.697083 5.380379 2.313861 3.430152 4.060545 3.439186 1.782262 0.000000 2.439833 5.625380 5.744959 2.807454 4.157154 3.853485 3.224903 4.337652 3.438621 2.205172 3.748982 3.152981 3.019115 3.676408 1.099697 3.870387 3.871683 5.298668 4.309231 4.414850 3.838807 2.514210 3.102718 3.999415 4.738737 0.000000 2.429941 4.584290 6.536638 2.824928 5.944054 4.739539 4.864946 5.756123 4.049481 2.213780 3.108849 4.249333 4.573894 5.317390 1.100573 3.209604 5.653131 7.064117 5.406609 4.807696 4.599516 3.102702 2.539193 2.911803 4.210301 1.813220 0.000000 4.873814 2.438467 5.035284 2.831790 6.483777 3.695755 5.701025 5.315177 3.780460 3.464111 2.211152 3.894911 4.818029 5.403770 3.139937 1.100731 6.573547 7.591199 4.452923 4.020044 4.762314 4.434924 3.891334 2.532474 3.103381 3.296952 2.479438 0.000000 6.107461 2.443867 3.979024 2.832792 6.305989 2.610042 5.567486 4.740237 3.119335 4.051828 2.211595 3.185323 4.438800 5.020271 4.219776 1.099661 6.510049 7.456418 3.569070 2.924943 4.220538 4.804656 4.630496 3.107760 2.534745 4.153449 3.931119 1.809967 0.000000 5.424546 9.620448 7.186271 5.924162 2.183212 5.579312 2.156903 4.561181 5.369198 5.440107 7.335844 4.608098 3.229684 3.270223 5.303052 7.722124 1.088587 2.890981 5.479074 6.314326 4.957392 4.630538 6.338294 7.855231 7.925829 4.557562 6.306615 7.485217 7.531528 0.000000 6.823555 9.560956 5.489402 7.100233 2.119739 5.353055 4.319200 3.120520 6.618053 6.998499 8.149560 5.237808 4.114958 2.876751 6.285029 7.816914 3.292563 1.102503 4.434003 7.376684 6.801209 6.691036 8.052942 8.813914 8.850025 5.200762 6.871837 7.362774 7.380023 3.644670 0.000000 7.031067 10.561278 6.768008 7.505857 2.105341 6.137389 4.010067 4.157993 6.893415 7.246984 8.752417 5.680809 4.332673 3.422225 6.757354 8.716794 2.699026 1.101208 5.453641 7.715131 6.784137 6.677733 8.257883 9.388332 9.389101 5.764050 7.552906 8.358232 8.330549 2.560535 1.797320 0.000000 7.874577 10.125469 5.510221 7.458169 2.120337 5.366756 4.320637 3.135441 6.640529 7.550720 8.571309 5.247913 4.120536 2.884718 7.173739 8.360450 3.291144 1.102498 4.450963 7.261594 6.688093 7.099079 8.636262 9.367170 9.087069 6.123884 7.865873 8.126398 7.769065 3.641682 1.790180 1.798022 0.000000 0.2708460 0.2084806 0.1352916 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= 223 223 223 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 58408 LenC2= 10236 LenP2D= 31857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.61D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 222 223 223 223 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2080.02232084481 -2079.87211194832 0.150208896491 -2080.12551088978 -0.253398941457 -2080.23304956991 -0.107538680132 -2080.25528514420 -0.022235574292 -2080.27362904826 -0.018343904057 -2080.27468482318 -0.001055774922 -2080.27475996434 -0.000075141163 -2080.27478032991 -0.000020365568 -2080.27512086925 -0.000340539343 -2080.27512079579 0.000000073459 -2080.27512135589 -0.000000560091 -2080.27512163662 -0.000000280729 -2080.27512168903 -0.000000052419 -2080.27512169168 -0.000000002649 -2080.27512169186 -0.000000000180 -2080.27512169195 -0.000000000086 -2080.27512169191 0.000000000042 -2080.27512169 18 2.074852205374e+03 -8.484009066426e+03 2.541789359834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07476678e+00 1.10858491e+00 -6.49866013e-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 17 17 17 7 7 7 7 7 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 0.011121221 -0.027032028 -0.033520507 -0.040989672 0.016450548 -0.003421846 0.001759809 -0.035244593 0.030081995 -0.000664363 -0.003714495 0.008600281 0.025565020 -0.002135004 -0.004504259 -0.000078037 -0.003060275 0.004648633 -0.028818910 0.027292963 -0.016862004 0.004271799 -0.006759528 0.004113916 0.005470018 0.000465713 0.003016130 -0.003951959 -0.010262110 0.000175263 -0.004990478 0.003912597 0.016015769 -0.010668488 -0.006289829 -0.000461778 -0.027902757 0.006980247 0.002407104 0.024165966 -0.014209002 0.007663285 -0.010349357 0.009742989 0.017626978 0.022477188 -0.003156554 0.007274858 0.006343951 0.013358668 -0.013055789 0.003704287 -0.004279723 0.002694397 -0.000029251 0.017802684 -0.014424060 -0.007310055 0.003904880 0.005925724 0.004002020 0.008525047 -0.008640129 0.004758370 -0.000590641 0.003683695 0.000404623 0.005787531 -0.012846594 -0.001396368 -0.005711778 -0.002404540 -0.002729879 0.009338957 -0.010684661 0.001282398 0.000126377 0.005038700 -0.003882200 0.004926009 0.002273489 0.002146745 -0.004555700 0.001314644 0.006746583 0.001724188 0.000303418 0.002324084 0.002632356 -0.002936211 0.006522493 -0.006087751 -0.000112675 0.003151228 0.002611339 -0.003029383 0.007543973 -0.002494083 0.004046158 0.040989672 0.012000110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2080.31553295254 -2080.31554733919 -0.000014386654 -2080.31554688918 0.000000450009 -2080.31554758573 -0.000000696547 -2080.31554759991 -0.000000014182 -2080.31554761161 -0.000000011696 -2080.31554761207 -0.000000000459 -2080.31554761208 -0.000000000016 -2080.31554761203 0.000000000055 -2080.31554761 9 2.073247993350e+03 -8.514863708933e+03 2.558296376155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712913 -100.683949 -100.677899 -14.101611 -14.046786 -14.035853 -14.032766 -14.017932 -10.037463 -10.011831 -10.002566 -9.988549 -9.972058 -9.969912 -9.955200 -9.952656 -9.945849 -9.944267 -9.943818 -9.191923 -9.162547 -9.156516 -7.017989 -7.004343 -7.002901 -6.988102 -6.982016 -6.974856 -6.974599 -6.968853 -6.968582 -0.990500 -0.942902 -0.876195 -0.861545 -0.844185 -0.793596 -0.767369 -0.758831 -0.728261 -0.706966 -0.685950 -0.682150 -0.638254 -0.614565 -0.599596 -0.569599 -0.562354 -0.535759 -0.531820 -0.500782 -0.474526 -0.469219 -0.459489 -0.451293 -0.435661 -0.426224 -0.419277 -0.413840 -0.407067 -0.404425 -0.398182 -0.379603 -0.376959 -0.370155 -0.359554 -0.354157 -0.338823 -0.333744 -0.322733 -0.318218 -0.298891 -0.297190 -0.279858 -0.268092 -0.261765 -0.254801 -0.250576 -0.247905 -0.244598 -0.243603 -0.231185 -0.183831 -0.109060 -0.074345 -0.040028 -0.030394 -0.022307 -0.015814 0.048539 0.052867 0.056171 0.067263 0.071195 0.083720 0.089663 0.096335 0.098639 0.109026 0.110495 0.122446 0.131818 0.133581 0.138874 0.148817 0.155805 0.159076 0.166062 0.176771 0.180688 0.186967 0.188349 0.197209 0.203038 0.209602 0.213372 0.223395 0.232488 0.235872 0.241891 0.249213 0.256707 0.264025 0.272965 0.283299 0.289095 0.293936 0.300770 0.311913 0.317138 0.328338 0.330874 0.343766 0.347365 0.348498 0.356302 0.366008 0.369532 0.384780 0.391291 0.395320 0.400913 0.413508 0.432418 0.441750 0.445927 0.466684 0.467937 0.490750 0.501691 0.515095 0.530396 0.546816 0.552735 0.580075 0.594712 0.604135 0.616987 0.631963 0.640623 0.647914 0.655202 0.665252 0.689090 0.693942 0.705906 0.714962 0.721265 0.725491 0.727080 0.749904 0.751059 0.764944 0.774226 0.790118 0.795991 0.804174 0.836813 0.853739 0.868277 0.892411 0.900121 0.909561 0.951403 0.961913 0.980283 0.996057 1.016800 1.023478 1.031154 1.035057 1.059784 1.071288 1.079516 1.099725 1.105146 1.121777 1.130980 1.154683 1.170566 1.183038 1.201625 1.203045 1.262930 1.347214 1.383342 1.403866 1.420175 1.456156 1.472671 1.499732 5.867693 5.892337 5.898381 5.908900 5.910152 5.914988 5.917151 5.928345 5.934615 8.649561 8.694439 8.822452 22.337502 22.405051 22.456976 22.469720 22.497707 22.502240 22.550348 22.586100 22.627079 22.638328 22.699160 31.439673 31.479135 31.490018 31.515542 31.536631 217.520304 217.572607 217.727488 137.016792 137.017168 137.017163 22.044962 22.045589 22.045149 22.046710 22.049504 15.957054 15.952283 15.955031 15.954524 15.957528 15.950858 15.957616 15.957035 15.957371 15.958702 15.958689 21.398082 21.398426 21.398409 20.478473 20.497074 20.498620 20.480101 20.480145 20.497331 20.497681 20.497269 20.497647 1.789707 1.878720 1.923788 1.862090 2.103115 2.501198 2.297396 2.410918 2.245487 1.675833 1.892067 1.989378 1.920695 1.850629 2.009227 1.725527 1.683970 1.457424 1.436005 1.753095 1.402520 1.118651 1.156068 1.337317 1.548914 1.446126 1.200060 1.335230 1.257700 1.456892 1.377917 1.276588 1.469846 1.465995 1.376118 1.672155 1.324236 1.662045 1.375893 1.498332 2.067644 1.889078 2.344391 1.748502 1.986997 2.324458 2.274289 2.321646 2.064641 2.098721 2.040538 1.879237 1.796744 1.941271 1.970934 2.465347 3.020415 2.568473 1.863547 1.657019 1.301308 1.043671 1.230530 1.449060 1.321540 1.768944 1.352886 1.267919 1.263857 1.350222 1.324428 0.973483 1.568528 1.444274 1.580945 1.374114 1.411337 1.527534 1.888162 1.648499 1.623598 1.424114 1.421653 1.569365 1.387983 1.453755 1.688650 1.539365 1.570976 1.758865 1.525888 1.200864 1.899635 1.647940 1.419094 1.577977 1.328305 1.975396 1.792591 2.184408 1.878745 1.874612 2.120919 1.928744 1.797263 1.943074 2.117107 2.167282 2.263536 2.503053 2.380157 2.551688 2.541120 2.206437 2.269596 2.890013 2.105662 2.073119 2.854409 2.305744 2.910480 2.596068 3.183156 2.413890 2.237710 2.661682 2.731489 2.311353 2.393551 2.507541 2.439278 2.410487 2.965234 2.448551 3.041051 3.052467 3.131131 2.681748 3.052127 2.783332 2.702954 2.552251 2.640667 2.668944 2.565739 2.738725 2.882249 2.859179 2.725682 2.890164 2.743337 2.910387 2.884096 2.871648 2.793170 3.008680 2.605998 2.900778 2.587360 3.012862 2.881387 3.015231 2.728822 2.807583 2.866587 3.017718 2.751935 2.776480 2.945973 2.814335 3.034749 2.778499 2.809401 3.736341 3.614015 3.608242 2.971618 3.867359 4.084812 4.187010 16.517628 16.515510 16.582535 16.522498 16.530414 16.521257 16.530424 16.559850 16.563514 34.751624 34.777579 34.872418 57.407336 57.403911 57.399450 57.406858 57.393970 57.406882 57.396027 57.390981 57.385147 57.391279 57.393714 80.072471 80.072253 80.070364 80.068839 80.068482 561.689124 561.745221 561.950768 2.073247993350D+03 PT5326.400S 2017-09-10T19:32:55.000+02:00 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 Cl Cl Cl N N N N N 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 -0.017402 -0.015516 0.065573 -0.036715 -0.103964 0.097525 -0.019504 0.098039 -0.476590 -0.289976 -0.284543 0.155178 -0.113954 0.105606 -0.691981 -0.694002 -0.281834 -0.609723 -0.452303 0.237938 0.250359 0.256754 0.207633 0.243540 0.203237 0.287304 0.280426 0.286148 0.281145 0.280284 0.261018 0.230334 0.259965 0.00000 -14.03585 -14.03277 -14.01793 -10.03746 -10.01183 -10.00257 -9.98855 -9.97206 -9.96991 -9.95520 -9.95266 -9.94585 -9.94427 -9.94382 -9.19192 -9.16255 -9.15652 -7.01799 -7.00434 -7.00290 -6.98810 -6.98202 -6.97486 -6.97460 -6.96885 -6.96858 -0.99050 -0.94290 -0.87619 -0.86154 -0.84419 -0.79360 -0.76737 -0.75883 -0.72826 -0.70697 -0.68595 -0.68215 -0.63825 -0.61456 -0.59960 -0.56960 -0.56235 -0.53576 -0.53182 -0.50078 -0.47453 -0.46922 -0.45949 -0.45129 -0.43566 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0.83681 0.85374 0.86828 0.89241 0.90012 0.90956 0.95140 0.96191 0.98028 0.99606 1.01680 1.02348 1.03115 1.03506 1.05978 1.07129 1.07952 1.09972 1.10515 1.12178 1.13098 1.15468 1.17057 1.18304 1.20162 1.20304 1.26293 1.34721 1.38334 1.40387 1.42018 1.45616 1.47267 1.49973 5.86769 5.89234 5.89838 5.90890 5.91015 5.91499 5.91715 5.92834 5.93461 8.64956 8.69444 8.82245 22.33750 22.40505 22.45698 22.46972 22.49771 22.50224 22.55035 22.58610 22.62708 22.63833 22.69916 31.43967 31.47913 31.49002 31.51554 31.53663 217.52030 217.57261 217.72749 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71291 -100.68395 -100.67790 -14.10161 -14.04679 -14.03585 -14.03277 -14.01793 -10.03746 -10.01183 -10.00257 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0.00017 0.00245 -0.00200 -0.00206 -0.01699 -0.02584 -0.02250 -0.00612 0.01904 -0.16334 -0.03358 -0.03982 0.03079 -0.00550 0.00455 -0.00289 0.04107 -0.00490 -0.00859 0.00726 -0.02061 -0.00045 -0.00034 -0.00365 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22405 0.97391 1.01246 1.07949 0.92965 1.80275 1.79874 1.78595 0.22790 0.22817 0.22911 0.91698 0.86620 0.70435 0.98457 0.92207 0.64685 0.74382 1.22405 0.97391 1.01243 1.07925 0.92966 1.78792 1.80256 1.79698 0.22895 0.22791 0.22831 0.72939 0.91456 0.84390 0.68878 0.98643 0.88132 0.74385 1.22399 0.97501 1.00963 1.09835 0.90614 1.80370 1.80145 1.78199 0.22700 0.22763 0.22882 0.93821 0.90419 0.65945 0.95311 0.94513 0.56186 1.15910 0.83137 0.80530 0.66299 0.98670 1.10517 0.99065 0.14374 0.28304 0.13470 1.15921 0.83101 0.83214 0.69196 1.00656 1.09451 0.98362 0.13139 0.33917 0.07430 1.15972 0.83033 0.88300 0.75107 1.05030 0.89307 0.99603 0.16098 0.21771 0.01885 1.15985 0.83019 0.89041 0.78416 0.97186 0.92091 1.00395 0.08755 0.27016 0.14844 1.15972 0.83034 0.88646 0.73047 1.04820 0.93731 0.95288 0.13603 0.26963 -0.04634 1.17427 0.81415 0.72896 0.70972 0.84012 0.85624 0.96100 0.07163 0.12209 0.22540 1.17434 0.81426 0.73555 0.61341 0.96537 0.85360 0.81450 0.20999 0.03774 0.10988 1.17435 0.81425 0.73683 0.60616 0.82977 0.93392 0.86639 0.12544 0.17232 0.06858 1.17449 0.81382 0.77590 0.36008 0.90452 0.77387 0.85503 -0.01149 0.15592 -0.04173 1.17426 0.81388 0.75496 0.42915 0.91756 0.85247 0.85620 0.00907 0.20394 0.07288 1.17427 0.81401 0.76811 0.26913 0.86963 0.84862 0.87841 0.09563 0.19151 -0.04929 1.17455 0.81401 0.74147 0.77133 0.96649 0.86702 0.73034 0.26337 0.11724 0.12850 1.17453 0.81400 0.74049 0.77191 0.76559 0.94616 0.85654 0.13329 0.22362 0.14799 1.17444 0.81412 0.78294 0.43779 0.87029 0.80497 0.88254 0.14384 0.18881 0.13162 1.17422 0.81443 0.73732 0.70802 0.79127 0.93280 0.97489 0.10317 0.18793 0.17845 1.17438 0.81427 0.76466 0.55412 0.87594 0.83305 0.82156 0.29985 0.23581 0.02041 0.50973 0.25259 0.51122 0.24300 0.51055 0.23229 0.51213 0.25321 0.51240 0.25771 0.51216 0.25577 0.51195 0.21953 0.51264 0.22226 0.51228 0.23749 0.50717 0.18160 0.51066 0.21208 0.50724 0.22935 0.50971 0.25779 0.50733 0.23016 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 Cl Cl Cl N N N N N 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 -0.077019 -0.080140 0.010506 -0.102769 -0.143881 0.038940 -0.067482 0.095294 -0.503588 -0.328655 -0.328014 0.239577 -0.084379 0.139976 -0.574306 -0.574134 -0.231372 -0.602492 -0.394054 0.237677 0.245783 0.257157 0.234658 0.229888 0.232070 0.268522 0.265101 0.250226 0.311226 0.277260 0.263415 0.232503 0.262506 0.00000 2.21782876e+00 3.93596133e-01 -1.27533208e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6372 1.0004 -3.2416 6.5792 -121.7967 -134.1540 -156.5879 -7.7982 -3.0401 -3.1661 15.7162 3.3588 -19.0750 -7.7982 -3.0401 -3.1661 321.7128 3.7767 -99.4951 50.6699 -2.6111 -115.8347 90.5999 13.7232 -11.3329 12.0905 -5390.7199 -958.8212 -3908.7322 -220.8453 227.1330 -148.9160 -280.9575 82.6856 -320.4773 -1074.6784 -1653.9239 -845.1777 -61.4788 29.6771 -80.8922 0 -2080.3155476 5.868E-9 1.485E-5 11.6846034,2.4972117,-14.1818151,-5.7977386,-2.2602151,-2.3539246 C01 [X(C11H14Cl3N5)] 2.2178288 0.3935961 -1.2753321 @ 0.000008005 0.000010736 0.000010590 0.000004841 -0.000004446 -0.000018099 -0.000001261 0.000006854 -0.000007940 -0.000051677 0.000020776 -0.000019207 -0.000005364 -0.000010329 -0.000005207 0.000020412 -0.000008760 0.000000407 0.000030172 0.000015572 -0.000000757 0.000008472 0.000005485 -0.000011784 0.000027392 0.000005689 0.000000546 0.000026197 0.000022685 0.000020103 0.000012638 0.000021895 -0.000033517 -0.000009088 -0.000014207 -0.000009531 -0.000011425 -0.000005543 0.000011259 0.000012900 0.000018412 0.000014426 0.000020990 -0.000031995 -0.000037780 -0.000022759 -0.000007906 0.000034448 -0.000012272 0.000014657 0.000013467 -0.000000498 0.000007025 0.000005685 -0.000047265 -0.000002952 0.000017699 -0.000004333 0.000000391 -0.000003168 -0.000009340 -0.000012726 -0.000000001 -0.000004522 -0.000003849 -0.000009574 0.000003461 -0.000016647 0.000009510 -0.000001272 -0.000014383 0.000009614 -0.000002052 -0.000010252 -0.000002427 -0.000006553 -0.000014382 0.000000190 0.000002021 0.000001044 -0.000001150 0.000002988 -0.000005332 -0.000000401 -0.000000534 -0.000010869 -0.000012087 0.000003234 0.000002547 0.000004237 0.000002336 0.000009501 0.000010070 0.000000762 0.000001663 0.000007121 0.000003396 0.000009646 0.000003257 308.5101999999998 AuxInfo=1/0/N:18,15,16,10,11,9,17,12,13,14,19,1,2,3,7,6,8,5,4/E:(2,3)(4,5)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:33ClClClNNN2N2N2CCCC3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s6s9;s7s12;s5s8s13;s1s10;s2s11;s5s7;s5;s3s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000165835 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14Cl3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.5101999999998 0 1 AuxInfo=1/0/N:18,15,16,10,11,9,17,12,13,14,19,1,2,3,7,6,8,5,4/E:(2,3)(4,5)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:33ClClClNNN2N2N2CCCC3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s6s9;s7s12;s5s8s13;s1s10;s2s11;s5s7;s5;s3s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1555.inp" -scrdir="/scratch/" chk=000165835-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 000165835 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 35 35 35 14 14 14 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 3 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000050 0.144731 0.030111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.0038065971 242 548 242 83 83 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 33 33 33 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 0 308.5101999999998 AuxInfo=1/0/N:18,15,16,10,11,9,17,12,13,14,19,1,2,3,7,6,8,5,4/E:(2,3)(4,5)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:33ClClClNNN2N2N2CCCC3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s6s9;s7s12;s5s8s13;s1s10;s2s11;s5s7;s5;s3s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.933591 0.000000 8.177538 6.069650 0.000000 4.167724 4.165717 5.758237 0.000000 5.876686 8.582986 5.160389 5.520426 0.000000 6.199118 5.052210 2.692460 3.261157 4.086683 0.000000 4.629610 7.651867 5.890912 3.874277 2.307043 3.766597 0.000000 6.655674 7.109096 2.689680 5.117098 2.475307 2.449043 3.642277 0.000000 5.119504 4.976977 5.171041 1.469198 4.837979 2.492774 3.212563 4.393235 0.000000 2.820744 5.124485 6.729367 1.467451 5.473006 4.285966 3.671816 5.634614 2.537744 0.000000 4.982312 2.808924 5.928203 1.466807 6.737744 3.789254 5.287214 5.919290 2.537536 2.547317 0.000000 5.301756 5.471006 3.985528 2.493842 3.577475 1.372824 2.589660 2.870968 1.524118 3.297670 3.499679 0.000000 5.034356 6.696158 4.506450 3.397966 2.257061 2.394515 1.410404 2.485699 2.582733 3.666519 4.629335 1.415038 0.000000 5.800104 7.365839 3.916216 4.611141 1.392095 2.716331 2.335933 1.357465 3.861746 4.879334 5.687677 2.428263 1.435583 0.000000 1.899360 5.280088 6.503081 2.494081 5.156231 4.454535 3.878708 5.323145 3.518536 1.541815 3.286127 3.692852 3.797264 4.660078 0.000000 5.489687 1.899292 4.963515 2.506693 6.726164 3.424861 5.765462 5.449152 3.297996 3.532407 1.542613 3.663791 4.824466 5.548797 3.674102 0.000000 5.179232 8.666997 6.141157 5.098599 1.407406 4.495219 1.344113 3.564960 4.470220 4.809991 6.469787 3.571936 2.170492 2.233822 4.697159 6.768723 0.000000 6.898075 9.731007 5.677181 6.921904 1.469196 5.219954 3.723026 3.102277 6.270118 6.839811 8.081811 4.936068 3.690649 2.550409 6.347159 7.921994 2.586365 0.000000 6.735690 5.962193 1.813258 4.450373 3.594795 1.357314 4.079038 1.355196 3.737607 5.271217 5.004711 2.346426 2.693787 2.242235 5.130297 4.412742 4.408707 4.426902 0.000000 6.115515 4.679001 5.105650 2.103178 5.633102 2.615942 4.169842 4.836422 1.105103 3.419440 2.578151 2.142761 3.403012 4.537598 4.444287 3.268077 5.387671 7.021816 3.948892 0.000000 5.170323 5.959615 6.025145 2.120741 4.841252 3.346906 2.871186 4.896080 1.107354 2.695039 3.343997 2.148924 2.711252 4.113966 3.872463 4.324753 4.197205 6.304468 4.466760 1.796676 0.000000 2.966992 6.119675 7.020271 2.105078 4.993605 4.478161 2.941525 5.569136 2.577833 1.105057 3.432133 3.258992 3.303192 4.602013 2.163858 4.454936 4.110470 6.386214 5.396275 3.574967 2.301102 0.000000 2.957226 5.205808 7.689445 2.127996 6.544335 5.261345 4.661614 6.731208 3.339532 1.109052 2.734093 4.322065 4.754261 5.987000 2.171294 3.916511 5.800913 7.902239 6.309302 4.043914 3.401574 1.788414 0.000000 4.696183 2.954421 6.902604 2.102588 7.451259 4.819153 5.902038 6.815992 3.420669 2.595595 1.106422 4.436167 5.421760 6.506439 3.263595 2.173186 7.076293 8.787673 5.980180 3.570617 4.046912 3.596076 2.350244 0.000000 5.965762 2.935527 6.194958 2.125430 7.324028 4.076211 5.802062 6.403625 2.710021 3.349577 1.109427 3.861029 5.117819 6.219300 4.314883 2.166812 7.044787 8.697083 5.380379 2.313862 3.430152 4.060546 3.439186 1.782262 0.000000 2.439833 5.625380 5.744958 2.807454 4.157154 3.853485 3.224903 4.337652 3.438621 2.205172 3.748982 3.152981 3.019115 3.676408 1.099697 3.870387 3.871682 5.298668 4.309231 4.414849 3.838808 2.514210 3.102718 3.999416 4.738738 0.000000 2.429941 4.584290 6.536639 2.824928 5.944054 4.739539 4.864946 5.756123 4.049480 2.213779 3.108849 4.249333 4.573894 5.317390 1.100572 3.209604 5.653131 7.064117 5.406609 4.807695 4.599516 3.102702 2.539193 2.911802 4.210301 1.813220 0.000000 4.873814 2.438467 5.035284 2.831791 6.483777 3.695755 5.701025 5.315177 3.780460 3.464111 2.211152 3.894911 4.818030 5.403770 3.139937 1.100732 6.573547 7.591199 4.452923 4.020044 4.762315 4.434924 3.891335 2.532475 3.103382 3.296952 2.479438 0.000000 6.107461 2.443867 3.979025 2.832792 6.305989 2.610042 5.567486 4.740238 3.119335 4.051828 2.211595 3.185324 4.438800 5.020271 4.219776 1.099661 6.510049 7.456418 3.569071 2.924943 4.220539 4.804656 4.630497 3.107761 2.534746 4.153450 3.931119 1.809967 0.000000 5.424546 9.620448 7.186271 5.924162 2.183212 5.579312 2.156903 4.561181 5.369198 5.440106 7.335844 4.608097 3.229683 3.270224 5.303052 7.722124 1.088587 2.890981 5.479073 6.314325 4.957392 4.630537 6.338294 7.855231 7.925829 4.557562 6.306615 7.485217 7.531528 0.000000 6.823555 9.560956 5.489402 7.100232 2.119739 5.353055 4.319201 3.120520 6.618053 6.998498 8.149560 5.237808 4.114958 2.876751 6.285028 7.816914 3.292562 1.102502 4.434003 7.376683 6.801209 6.691035 8.052941 8.813915 8.850025 5.200762 6.871837 7.362774 7.380023 3.644670 0.000000 7.031068 10.561278 6.768007 7.505857 2.105341 6.137389 4.010068 4.157993 6.893415 7.246984 8.752417 5.680808 4.332673 3.422225 6.757354 8.716793 2.699026 1.101208 5.453641 7.715131 6.784137 6.677732 8.257883 9.388332 9.389101 5.764050 7.552907 8.358232 8.330549 2.560535 1.797319 0.000000 7.874577 10.125469 5.510221 7.458168 2.120337 5.366756 4.320638 3.135441 6.640529 7.550720 8.571309 5.247913 4.120536 2.884718 7.173738 8.360450 3.291144 1.102498 4.450963 7.261594 6.688092 7.099078 8.636261 9.367170 9.087070 6.123883 7.865873 8.126397 7.769065 3.641682 1.790179 1.798021 0.000000 C11H14Cl3N5 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 0 308.5101999999998 AuxInfo=1/0/N:18,15,16,10,11,9,17,12,13,14,19,1,2,3,7,6,8,5,4/E:(2,3)(4,5)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:33ClClClNNN2N2N2CCCC3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s6s9;s7s12;s5s8s13;s1s10;s2s11;s5s7;s5;s3s6s8;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2708460 0.2084806 0.1352916 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= 11935 NPrTT= 58408 LenC2= 10236 LenP2D= 31857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.61D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2080.08273928856 -2080.10476082924 -0.022021540673 -2080.08892906294 0.015831766301 -2079.98499787766 0.103931185275 -2080.30728649100 -0.322288613338 -2080.30705179668 0.000234694321 -2080.31482425251 -0.007772455834 -2080.31534219060 -0.000517938091 -2080.31542801459 -0.000085823983 -2080.31544790345 -0.000019888864 -2080.31545154324 -0.000003639790 -2080.31551962232 -0.000068079078 -2080.31551986255 -0.000000240228 -2080.31551969331 0.000000169239 -2080.31552010727 -0.000000413962 -2080.31552012769 -0.000000020416 -2080.31552012807 -0.000000000383 -2080.31552012820 -0.000000000135 -2080.31552012823 -0.000000000032 -2080.31552013 19 2.073248347310e+03 -8.514864584989e+03 2.558296910954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467208. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.33D+02 1.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.67D+02 2.33D+00. 99 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.58D-01 1.70D-01. 99 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.03D-03 4.13D-03. 81 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.77D-07 4.27D-05. 11 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.44D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.79D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.831 28.511 216.633 -12.910 14.683 124.158 380.599 71.255 405.753 -42.746 43.966 221.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2779.100S 2017-09-10T19:44:41.000+02:00 -100.71292 -100.68395 -100.67788 -14.10161 -14.04678 -14.03584 -14.03276 -14.01791 -10.03745 -10.01183 -10.00257 -9.98852 -9.97205 -9.96990 -9.95520 -9.95265 -9.94585 -9.94427 -9.94382 -9.19193 -9.16255 -9.15650 -7.01799 -7.00435 -7.00291 -6.98810 -6.98200 -6.97486 -6.97460 -6.96884 -6.96856 -0.99050 -0.94290 -0.87619 -0.86154 -0.84418 -0.79359 -0.76737 -0.75883 -0.72826 -0.70696 -0.68595 -0.68215 -0.63825 -0.61456 -0.59959 -0.56960 -0.56235 -0.53576 -0.53182 -0.50078 -0.47452 -0.46921 -0.45949 -0.45129 -0.43566 -0.42622 -0.41927 -0.41384 -0.40706 -0.40442 -0.39818 -0.37960 -0.37696 -0.37016 -0.35956 -0.35416 -0.33882 -0.33374 -0.32273 -0.31821 -0.29889 -0.29719 -0.27987 -0.26809 -0.26176 -0.25480 -0.25057 -0.24790 -0.24459 -0.24360 -0.23118 -0.18382 -0.10905 -0.07434 -0.04002 -0.03040 -0.02230 -0.01581 0.04855 0.05287 0.05619 0.06730 0.07123 0.08373 0.08966 0.09636 0.09865 0.10907 0.11049 0.12245 0.13183 0.13357 0.13893 0.14884 0.15583 0.15908 0.16611 0.17678 0.18070 0.18698 0.18836 0.19723 0.20305 0.20960 0.21337 0.22344 0.23251 0.23596 0.24194 0.24927 0.25677 0.26402 0.27298 0.28332 0.28911 0.29397 0.30079 0.31195 0.31719 0.32835 0.33088 0.34379 0.34738 0.34851 0.35633 0.36603 0.36958 0.38482 0.39129 0.39536 0.40091 0.41351 0.43243 0.44178 0.44594 0.46673 0.46802 0.49081 0.50174 0.51512 0.53043 0.54686 0.55274 0.58010 0.59477 0.60414 0.61700 0.63197 0.64066 0.64792 0.65524 0.66525 0.68909 0.69397 0.70590 0.71497 0.72128 0.72553 0.72713 0.74987 0.75107 0.76500 0.77424 0.79016 0.79603 0.80422 0.83682 0.85375 0.86830 0.89242 0.90012 0.90957 0.95143 0.96192 0.98029 0.99609 1.01681 1.02350 1.03116 1.03508 1.05980 1.07135 1.07952 1.09972 1.10519 1.12181 1.13099 1.15472 1.17055 1.18306 1.20167 1.20306 1.26295 1.34725 1.38337 1.40397 1.42020 1.45614 1.47273 1.49972 5.86768 5.89237 5.89838 5.90888 5.91014 5.91494 5.91719 5.92834 5.93464 8.64957 8.69445 8.82248 22.33751 22.40506 22.45698 22.46972 22.49771 22.50224 22.55035 22.58611 22.62708 22.63833 22.69917 31.43967 31.47915 31.49003 31.51556 31.53663 217.52031 217.57262 217.72748 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 Cl Cl Cl N N N N N 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 -0.077028 -0.080119 0.010435 -0.102826 -0.143886 0.038502 -0.067508 0.095129 -0.503542 -0.328461 -0.328005 0.239977 -0.084470 0.140085 -0.574357 -0.574268 -0.231341 -0.602488 -0.393669 0.237656 0.245768 0.257128 0.234591 0.229891 0.232055 0.268521 0.265120 0.250240 0.311240 0.277205 0.263420 0.232496 0.262507 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 Cl Cl Cl N N N N N C C C C C C C C C C C -0.077028 -0.080119 0.010435 -0.102826 -0.143886 0.038502 -0.067508 0.095129 -0.020117 0.163258 0.133942 0.239977 -0.084470 0.140085 -0.040716 -0.012788 0.045864 0.155935 -0.393669 0.00000 2.36696580e+00 9.23928285e-01 4.93053039e-01 2.21831034e+02 2.85110270e+01 2.16633192e+02 -1.29102084e+01 1.46831096e+01 1.24157729e+02 -9.5181 -2.6072 0.0011 0.0015 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