Gaussian 09 GINC-KIMIK2124 CBGUSER 000048757 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.19429999999988 0 1 AuxInfo=1/0/N:14,16,17,8,12,9,13,10,11,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s1;s12;s8;s4s5s6;s13;s13;s8;s8;s9;s9;s12;s12;s13;s14;s14;s14;s5;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16118.inp" -scrdir="/scratch/" chk=000048757.chk nprocshared=8 mem=31GB #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 000048757 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 32 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 9 12 10 11 15 10 15 28 11 15 29 8 9 10 11 14 18 19 20 21 13 22 23 16 17 24 25 26 27 30 31 32 33 34 35 1.807 1.8087 1.2307 1.2307 1.2321 1.3869 1.3897 1.0162 1.3869 1.3897 1.0162 1.5391 1.5357 1.5254 1.5255 1.5121 1.0976 1.0976 1.0932 1.0928 1.5383 1.096 1.096 1.5301 1.5302 1.0956 1.0918 1.093 1.0971 1.0953 1.0956 1.094 1.0951 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 14 14 18 1 1 1 7 7 20 2 2 5 3 3 6 1 1 1 13 13 22 12 12 12 16 16 17 8 8 8 25 25 26 4 4 5 13 13 13 30 30 31 13 13 13 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 15 28 28 15 29 29 9 10 11 10 11 11 14 18 19 18 19 19 7 20 21 20 21 21 5 7 7 6 7 7 13 22 23 22 23 23 16 17 24 17 24 24 25 26 27 26 27 27 5 6 6 30 31 32 31 32 32 33 34 35 34 35 35 98.6154 126.9212 116.5391 116.3205 126.9188 116.5374 116.3278 109.2962 107.0266 107.026 109.5251 109.517 114.307 110.9603 110.412 110.8824 109.4763 108.8031 106.1768 110.0037 109.9169 106.5826 109.1765 112.7835 108.3229 122.3091 122.8785 114.713 122.2971 122.8853 114.7174 115.3439 108.1559 107.2436 110.0201 109.272 106.4065 112.7481 112.7575 108.7959 110.5783 107.0078 104.4349 113.8446 113.2711 108.4106 109.4229 105.7663 105.5065 122.4222 122.4129 115.1183 110.9968 110.6877 111.981 107.7643 108.2827 106.9408 110.9449 111.058 110.7243 108.1144 108.0327 107.8399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 15 15 28 28 10 10 28 28 15 15 29 29 11 11 29 29 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 12 12 12 17 17 17 24 24 24 12 12 12 16 16 16 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 20 21 13 22 23 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 14 18 19 14 18 19 14 18 19 1 20 21 1 20 21 1 20 21 2 5 2 5 2 5 3 6 3 6 3 6 25 26 27 25 26 27 25 26 27 16 17 24 16 17 24 16 17 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -179.9973 -59.7515 57.4278 62.5839 -61.0562 -175.4512 -169.2316 14.2976 5.1587 -171.3122 179.7273 2.1554 5.3264 -172.2455 169.2892 -14.2555 -5.1422 171.3131 -179.751 -2.1788 -5.3094 172.2628 62.8135 -58.755 -176.1512 -178.6599 59.7716 -57.6246 -55.7031 -177.2717 65.3322 177.3124 56.6198 -63.8499 60.3548 -60.3378 179.1925 -65.7353 173.5721 53.1024 -87.4432 89.0051 30.9346 -152.6172 154.2409 -29.3108 87.4082 -89.0237 -30.9648 152.6033 -154.2756 29.2925 -59.6629 66.2004 -177.0638 62.4524 -171.6844 -54.9486 178.0842 -56.0526 60.6832 58.5196 -175.3801 -60.0188 -178.8281 -52.7278 62.6335 -62.3496 63.7507 179.112 57.8297 177.4506 -63.32 -69.433 50.1879 169.4173 177.4077 -62.9714 56.258 -63.4824 176.2453 56.4655 63.7752 -56.4971 -176.277 178.5633 58.291 -61.4888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9193 LenP2D= 29356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00279 0.00317 0.00358 0.00368 0.00475 0.00579 0.00780 0.01183 0.01314 0.01774 0.01852 0.01861 0.02415 0.03198 0.03456 0.03612 0.03790 0.04231 0.04647 0.04761 0.04856 0.04979 0.05166 0.05394 0.05465 0.05536 0.05580 0.05589 0.05607 0.05831 0.05932 0.06565 0.08171 0.08673 0.11104 0.11791 0.12536 0.13772 0.13977 0.15256 0.15523 0.15875 0.15951 0.15956 0.15994 0.16003 0.16014 0.16024 0.16040 0.16063 0.16113 0.16683 0.16903 0.17009 0.19353 0.22816 0.22968 0.23239 0.23674 0.24581 0.24868 0.24997 0.25126 0.25586 0.27581 0.28026 0.28793 0.29033 0.29388 0.29636 0.31022 0.31123 0.33758 0.33846 0.33949 0.34068 0.34134 0.34173 0.34197 0.34219 0.34225 0.34239 0.34323 0.34406 0.34433 0.34455 0.34586 0.34599 0.36459 0.44158 0.44742 0.44950 0.44975 0.47335 0.47498 0.86419 0.90118 0.90630 RFO step: Lambda=-3.21914425D-07. 1 2 0.00145977 0.00000098 0.00000059 0.00000021 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 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 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 3.59115 3.59950 2.37469 2.38119 2.37172 2.65680 2.65524 1.93769 2.65728 2.65923 1.93786 3.00638 2.92070 2.91593 2.90362 2.91344 2.09117 2.09448 2.07976 2.07811 2.91831 2.08473 2.08968 2.91902 2.92943 2.09889 2.08590 2.08440 2.08810 2.09278 2.08897 2.08753 2.09199 2.08916 2.08969 1.74876 2.22273 2.04068 2.01805 2.22182 2.04057 2.01460 1.94023 1.82766 1.88901 1.90137 1.91212 1.99251 2.01635 1.85145 1.88976 1.92069 1.91386 1.86514 1.94719 1.87164 1.87580 1.91537 1.92597 1.92694 2.10110 2.13740 2.04220 2.09218 2.14983 2.03891 1.99234 1.86089 1.81583 1.95226 1.93602 1.89912 1.95533 1.90584 1.88464 1.94050 1.88991 1.88545 1.95131 1.95672 1.90546 1.88325 1.87567 1.88869 2.14545 2.14180 1.99587 1.92919 1.93602 1.93615 1.88182 1.88800 1.89092 1.93224 1.93094 1.94751 1.87910 1.88470 1.88707 1.89813 -2.28728 -0.21536 1.37161 -0.79315 -2.79907 -3.06697 0.14848 0.00837 -3.05937 3.12896 -0.00064 0.05289 -3.07672 2.98580 -0.22571 -0.03014 3.04154 -3.08734 0.04229 -0.06980 3.05983 0.98564 -1.14732 3.13915 3.03622 0.90325 -1.09346 -1.11509 3.03513 1.03842 3.08830 1.01642 -1.11087 1.08306 -0.98882 -3.11611 -1.10787 3.10343 0.97615 -1.31229 1.75379 0.76469 -2.45241 2.90810 -0.30901 1.38448 -1.68467 -0.73371 2.48032 -2.87125 0.34278 -1.14019 0.97732 3.06996 0.95538 3.07290 -1.11765 3.00224 -1.16344 0.92920 1.12704 -2.99861 -0.95259 -3.04127 -0.88373 1.16229 -0.91736 1.24017 -2.99699 1.11528 -3.08146 -0.97899 -1.02267 1.06377 -3.11694 -3.09138 -1.00494 1.09753 -1.08575 3.11569 1.01391 1.08053 -1.00121 -3.10299 -3.13126 1.07018 -1.03160 0.00006 -0.00008 -0.00001 0.00007 0.00006 0.00007 0.00007 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00006 -0.00006 0.00013 0.00000 0.00000 0.00002 0.00000 0.00005 -0.00001 0.00001 0.00004 0.00007 -0.00002 0.00003 0.00001 0.00000 0.00006 0.00002 0.00004 0.00000 0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00008 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 0.00004 -0.00004 0.00006 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00003 -0.00005 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00016 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0.00077 0.00077 0.00066 0.00065 0.00051 0.00048 0.00046 0.00033 0.00086 0.00085 0.00071 0.00044 0.00037 0.00048 0.00047 0.00040 0.00051 0.00018 0.00011 0.00022 0.00021 -0.00034 -0.00003 0.00005 0.00005 0.00011 0.00014 0.00006 0.00004 0.00007 0.00005 -0.00006 0.00019 -0.00009 0.00037 -0.00004 -0.00001 0.00005 0.00001 0.00015 -0.00011 0.00004 0.00009 0.00019 0.00001 0.00009 0.00001 0.00003 0.00018 0.00004 0.00011 0.00004 0.00002 0.00004 0.00007 0.00003 0.00005 0.00012 -0.00022 0.00005 0.00006 -0.00007 0.00005 0.00024 -0.00004 -0.00013 -0.00022 0.00013 0.00015 -0.00013 -0.00022 0.00009 0.00000 0.00011 0.00014 -0.00014 0.00009 0.00012 -0.00002 -0.00019 -0.00006 0.00005 -0.00002 0.00002 -0.00002 0.00008 0.00035 0.00005 0.00004 -0.00007 -0.00013 -0.00026 0.00009 0.00006 0.00013 -0.00014 0.00003 -0.00018 0.00016 -0.00001 -0.00008 0.00026 -0.00022 -0.00013 -0.00004 0.00007 -0.00001 -0.00002 0.00007 0.00008 -0.00003 0.00003 -0.00013 0.00015 -0.00022 0.00002 0.00007 -0.00008 0.00005 0.00052 0.00065 0.00040 -0.00012 -0.00030 -0.00006 0.00073 0.00124 -0.00014 0.00037 0.00053 -0.00171 0.00138 -0.00086 -0.00025 0.00086 -0.00071 0.00040 -0.00165 0.00059 -0.00119 0.00104 -0.00112 -0.00123 -0.00119 -0.00111 -0.00123 -0.00118 -0.00085 -0.00097 -0.00092 -0.00124 -0.00123 -0.00105 -0.00148 -0.00147 -0.00129 -0.00140 -0.00138 -0.00121 0.00105 0.00052 0.00117 0.00064 0.00087 0.00034 -0.00045 -0.00160 -0.00035 -0.00150 -0.00010 -0.00125 -0.00018 0.00026 0.00004 -0.00018 0.00026 0.00004 0.00000 0.00044 0.00022 0.00206 0.00199 0.00189 0.00234 0.00227 0.00216 0.00187 0.00180 0.00169 0.00031 0.00030 0.00024 0.00027 0.00026 0.00020 0.00054 0.00054 0.00047 0.00030 0.00025 0.00032 0.00036 0.00031 0.00038 0.00021 0.00016 0.00023 3.59136 3.59916 2.37466 2.38124 2.37178 2.65691 2.65539 1.93775 2.65732 2.65930 1.93791 3.00632 2.92089 2.91584 2.90398 2.91339 2.09116 2.09453 2.07977 2.07827 2.91820 2.08477 2.08978 2.91921 2.92944 2.09898 2.08591 2.08443 2.08828 2.09282 2.08907 2.08758 2.09201 2.08920 2.08976 1.74879 2.22278 2.04080 2.01783 2.22187 2.04062 2.01453 1.94028 1.82790 1.88898 1.90123 1.91190 1.99263 2.01650 1.85132 1.88954 1.92078 1.91387 1.86525 1.94733 1.87150 1.87589 1.91548 1.92595 1.92675 2.10103 2.13745 2.04218 2.09220 2.14981 2.03899 1.99269 1.86095 1.81587 1.95219 1.93589 1.89886 1.95541 1.90590 1.88477 1.94036 1.88994 1.88527 1.95147 1.95671 1.90538 1.88351 1.87545 1.88855 2.14541 2.14187 1.99586 1.92917 1.93609 1.93622 1.88179 1.88802 1.89079 1.93239 1.93072 1.94754 1.87918 1.88462 1.88711 1.89865 -2.28662 -0.21497 1.37149 -0.79345 -2.79912 -3.06624 0.14972 0.00822 -3.05900 3.12949 -0.00235 0.05427 -3.07758 2.98555 -0.22485 -0.03085 3.04194 -3.08899 0.04288 -0.07100 3.06087 0.98453 -1.14855 3.13796 3.03510 0.90202 -1.09465 -1.11594 3.03417 1.03750 3.08706 1.01519 -1.11192 1.08158 -0.99029 -3.11740 -1.10927 3.10205 0.97494 -1.31124 1.75431 0.76586 -2.45178 2.90897 -0.30867 1.38403 -1.68627 -0.73406 2.47882 -2.87135 0.34152 -1.14038 0.97758 3.07000 0.95520 3.07316 -1.11761 3.00224 -1.16299 0.92943 1.12911 -2.99662 -0.95070 -3.03893 -0.88146 1.16445 -0.91549 1.24197 -2.99530 1.11559 -3.08116 -0.97875 -1.02241 1.06403 -3.11674 -3.09084 -1.00440 1.09801 -1.08545 3.11594 1.01423 1.08089 -1.00090 -3.10261 -3.13105 1.07034 -1.03136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000027 0.005214 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.137312e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 9 12 10 11 15 10 15 28 11 15 29 8 9 10 11 14 18 19 20 21 13 22 23 16 17 24 25 26 27 30 31 32 33 34 35 1.9004 1.9048 1.2566 1.2601 1.2551 1.4059 1.4051 1.0254 1.4062 1.4072 1.0255 1.5909 1.5456 1.543 1.5365 1.5417 1.1066 1.1084 1.1006 1.0997 1.5443 1.1032 1.1058 1.5447 1.5502 1.1107 1.1038 1.103 1.105 1.1075 1.1054 1.1047 1.107 1.1055 1.1058 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 10 15 11 11 15 8 8 8 9 9 10 7 7 7 14 14 18 1 1 1 7 7 20 2 2 5 3 3 6 1 1 1 13 13 22 12 12 12 16 16 17 8 8 8 25 25 26 4 4 5 13 13 13 30 30 31 13 13 13 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 15 28 28 15 29 29 9 10 11 10 11 11 14 18 19 18 19 19 7 20 21 20 21 21 5 7 7 6 7 7 13 22 23 22 23 23 16 17 24 17 24 24 25 26 27 26 27 27 5 6 6 30 31 32 31 32 32 33 34 35 34 35 35 100.1966 127.3529 116.9223 115.626 127.3008 116.9158 115.4281 111.1671 104.7175 108.2324 108.9402 109.5563 114.1623 115.5284 106.0801 108.2751 110.0476 109.6564 106.8646 111.5657 107.237 107.4754 109.7424 110.3497 110.4058 120.384 122.4642 117.0094 119.8731 123.1762 116.8212 114.1525 106.6213 104.0392 111.856 110.9259 108.8114 112.0319 109.1965 107.9816 111.1823 108.2838 108.0281 111.8018 112.1118 109.1748 107.9024 107.468 108.2137 122.9253 122.7162 114.3548 110.5345 110.9256 110.933 107.8204 108.1743 108.3416 110.7091 110.6345 111.5843 107.6647 107.9854 108.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 15 15 28 28 10 10 28 28 15 15 29 29 11 11 29 29 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 12 12 12 17 17 17 24 24 24 12 12 12 16 16 16 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 12 12 12 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 20 21 13 22 23 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 14 18 19 14 18 19 14 18 19 1 20 21 1 20 21 1 20 21 2 5 2 5 2 5 3 6 3 6 3 6 25 26 27 25 26 27 25 26 27 16 17 24 16 17 24 16 17 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 108.7549 -131.0513 -12.3394 78.5872 -45.444 -160.3747 -175.7246 8.5071 0.4794 -175.289 179.2763 -0.0368 3.0301 -176.283 171.0736 -12.9322 -1.7271 174.2671 -176.8918 2.4229 -3.9993 175.3153 56.4732 -65.7368 179.86 173.9625 51.7525 -62.6507 -63.8897 173.9002 59.497 176.9464 58.2365 -63.6482 62.0546 -56.6553 -178.5399 -63.4765 177.8137 55.929 -75.1887 100.4845 43.8138 -140.513 166.6218 -17.7049 79.325 -96.5247 -42.0384 142.1119 -164.5106 19.6397 -65.3281 55.9963 175.8959 54.7395 176.0639 -64.0365 172.0155 -66.6601 53.2395 64.5748 -171.8076 -54.5793 -174.2518 -50.6341 66.5941 -52.561 71.0566 -171.7151 63.9006 -176.5547 -56.0921 -58.5949 60.9497 -178.5876 -177.1233 -57.5786 62.8841 -62.2091 178.5158 58.0928 61.9099 -57.3652 -177.7882 -179.408 61.3169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-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 0 240.19429999999988 AuxInfo=1/0/N:14,16,17,8,12,9,13,10,11,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s1;s12;s8;s4s5s6;s13;s13;s8;s8;s9;s9;s12;s12;s13;s14;s14;s14;s5;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249399 0.000000 3.362883 4.695761 0.000000 5.717004 4.588716 4.588579 0.000000 4.086492 2.294104 4.034540 2.298979 0.000000 4.131680 4.034478 2.293956 2.298928 2.345666 0.000000 2.742667 2.424880 2.424957 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0.18707 1.17431 0.81419 0.72801 0.49949 0.86381 0.87725 0.88226 0.02970 0.04041 0.09679 1.17417 0.81431 0.72359 0.69439 0.93898 0.86303 0.93819 0.23805 0.11652 0.21625 1.17439 0.81442 0.79542 0.10458 0.87007 0.85044 0.81602 0.08638 0.17677 0.16331 1.17422 0.81432 0.72545 0.68187 0.93839 0.86651 0.91896 0.23584 0.12134 0.21199 1.17423 0.81429 0.72621 0.68497 0.87738 0.91720 0.92531 0.13988 0.20969 0.23161 0.51416 0.23244 0.51738 0.24977 0.51263 0.20365 0.51199 0.18642 0.51459 0.22848 0.51231 0.22831 0.52553 0.26314 0.51634 0.24821 0.51428 0.23553 0.51377 0.26063 0.48443 0.14752 0.48446 0.15013 0.51429 0.28382 0.51538 0.27697 0.51146 0.22774 0.51445 0.27592 0.51431 0.26602 0.51591 0.27177 -0.8395 1.8660 -2.2493 3.0407 -110.7796 -114.1241 -110.4613 1.8455 -4.1603 -4.8965 1.0088 -2.3358 1.3270 1.8455 -4.1603 -4.8965 -2.2380 -15.8105 -18.8110 30.9175 32.3085 -7.1773 31.1945 -1.1185 -15.7072 10.6886 -5147.4560 -1192.2343 -773.2736 165.2105 -2.2492 -85.8054 8.0334 51.7174 5.2595 -1015.8894 -869.1462 -346.4886 60.2017 -19.0028 1.0914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:14,16,17,8,12,9,13,10,11,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s1;s12;s8;s4s5s6;s13;s13;s8;s8;s9;s9;s12;s12;s13;s14;s14;s14;s5;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.548239 0.000000 3.573118 4.843237 0.000000 5.569713 4.647844 4.640008 0.000000 4.047691 2.311475 4.096030 2.338062 0.000000 4.093202 4.096303 2.308719 2.337627 2.363321 0.000000 2.856454 2.458001 2.463262 4.229643 2.515550 2.507593 0.000000 4.301747 3.087268 3.197542 4.973430 3.365093 3.378043 1.590906 0.000000 1.900355 2.901482 2.911726 5.505312 3.705667 3.715905 1.545569 2.587567 0.000000 3.220343 1.256634 3.757980 3.654932 1.405916 2.843160 1.543046 2.481792 2.513554 0.000000 3.247029 3.752892 1.260072 3.654449 2.843822 1.406174 1.536527 2.534070 2.517847 2.585122 0.000000 1.904773 5.301497 3.332973 6.474719 5.432521 4.643365 3.896787 5.183663 2.919090 4.746939 3.681643 0.000000 2.901759 6.167017 4.378152 7.934244 6.700955 6.004249 4.853325 5.892577 3.563041 5.807724 4.872789 1.544304 0.000000 4.923554 4.499744 3.184465 6.121499 4.783581 4.198733 2.649897 1.541724 3.116585 3.911609 3.124776 5.309285 5.741016 0.000000 4.497646 3.634948 3.632579 1.255062 1.405094 1.407201 2.976064 3.817914 4.266211 2.519520 2.521073 5.471453 6.868854 4.991831 0.000000 3.370788 6.621298 5.740291 8.776066 7.413974 7.081621 5.824486 6.945961 4.425339 6.496436 6.043193 2.561365 1.544680 6.964808 7.747366 0.000000 4.269553 7.523576 4.808100 8.751694 7.805562 6.705375 5.899084 6.819042 4.781604 7.018972 5.610706 2.522353 1.550185 6.401729 7.752298 2.553347 0.000000 4.555880 2.699904 4.191846 5.569762 3.654321 4.253773 2.175039 1.106600 2.824519 2.575782 3.464390 5.683987 6.259177 2.184298 4.433769 7.137126 7.329023 0.000000 5.060687 3.442479 3.531163 4.425324 3.147943 3.145672 2.205740 1.108351 3.528668 2.706085 2.744223 5.954942 6.811423 2.180583 3.422366 7.896019 7.676599 1.778947 0.000000 2.462132 2.614256 3.958962 6.149499 4.084698 4.583927 2.179263 2.804470 1.100563 2.718214 3.475607 3.712145 4.072484 3.404818 4.918595 4.671230 5.404000 2.595281 3.809147 0.000000 2.464911 3.950227 2.634846 6.155827 4.583984 4.099387 2.186367 2.858028 1.099690 3.478665 2.729778 2.714080 3.072150 2.803078 4.925976 4.196633 4.073222 3.257137 3.849334 1.806800 0.000000 2.459134 5.397178 2.385904 6.045948 5.220467 4.008190 3.554463 4.721617 2.894521 4.634242 3.005004 1.103190 2.206891 4.699888 5.048826 3.526964 2.713839 5.401592 5.403630 3.873209 2.492048 0.000000 2.423409 5.879081 3.965882 6.565713 5.783712 4.972640 4.655299 6.058548 3.837467 5.304230 4.268935 1.105813 2.197168 6.291082 5.710058 2.768177 2.868064 6.582371 6.736158 4.620984 3.774459 1.796271 0.000000 3.019766 5.812073 4.274134 8.027995 6.589433 6.006884 4.478962 5.286193 3.088497 5.536300 4.733536 2.162759 1.110686 5.006125 6.876463 2.167059 2.168505 5.562759 6.284580 3.438984 2.436761 2.566180 3.090405 0.000000 4.676371 4.682574 3.526897 6.883165 5.353487 4.874171 2.972923 2.204399 2.859250 4.278525 3.620510 4.958629 5.115002 1.103810 5.689379 6.278898 5.797084 2.516854 3.108338 2.990436 2.325325 4.483426 6.018443 4.249039 0.000000 5.025477 5.117786 2.518021 5.943311 4.977133 3.846400 2.906425 2.207666 3.436516 4.309421 2.801400 5.084233 5.601903 1.103019 4.880255 6.967016 6.044778 3.114906 2.591574 4.009027 2.950637 4.290333 6.002655 4.996808 1.784256 0.000000 5.984585 5.139486 4.161825 6.724677 5.452566 4.983234 3.584484 2.171854 4.139455 4.652986 4.074822 6.406542 6.773302 1.104972 5.675077 7.981886 7.384256 2.537039 2.462055 4.269635 3.858978 5.786029 7.394324 5.979525 1.780895 1.788720 0.000000 4.710965 2.511546 5.115172 2.534571 1.025384 3.280714 3.441046 4.175642 4.517749 2.081700 3.866641 6.232722 7.493645 5.660188 2.066868 8.069723 8.665517 4.275209 3.892654 4.739068 5.471596 6.121808 6.506882 7.403062 6.219025 5.933243 6.250524 0.000000 4.771492 5.116849 2.504538 2.530127 3.278636 1.025474 3.432774 4.201301 4.531305 3.866029 2.081934 4.994664 6.378953 4.795047 2.066649 7.525420 6.874794 5.156122 3.899391 5.475294 4.756635 4.239750 5.202324 6.481041 5.498281 4.235692 5.538646 4.106442 0.000000 3.825113 7.235004 6.169167 8.958195 7.806193 7.388263 6.452560 7.699197 5.172161 7.042584 6.492305 2.851483 2.193760 7.781918 8.030523 1.107451 2.796255 7.961326 8.581863 5.525834 5.004958 3.830604 2.611413 3.094850 7.178835 7.689929 8.833317 8.427736 7.735819 0.000000 4.332236 7.383487 6.529111 9.792284 8.346979 8.023027 6.603878 7.575123 5.132142 7.339396 6.902299 3.522864 2.197212 7.446114 8.726440 1.105435 2.820315 7.699081 8.581595 5.243944 4.784691 4.377958 3.809480 2.499073 6.640794 7.491372 8.400185 9.008780 8.475175 1.788222 0.000000 2.907540 5.890236 5.846665 8.436520 6.894344 6.911180 5.476971 6.631994 4.058324 5.931753 5.919431 2.794555 2.196732 6.853085 7.399600 1.104675 3.518969 6.688947 7.583403 4.123185 4.083082 3.838327 3.046501 2.533550 6.191568 7.000408 7.857802 7.455856 7.475272 1.791624 1.791881 0.000000 4.628119 8.057408 5.254703 8.889326 8.148557 6.977681 6.488797 7.552027 5.461944 7.504064 6.044091 2.791199 2.200523 7.244757 7.992902 2.826885 1.107032 8.110635 8.341821 6.151539 4.878042 3.047715 2.692875 3.098058 6.732012 6.817465 8.259858 8.973942 7.045411 2.616342 3.207030 3.831137 0.000000 5.086887 8.243305 5.730549 9.784344 8.723798 7.703945 6.698597 7.492030 5.475308 7.838978 6.541181 3.493543 2.198449 6.951153 8.748145 2.788789 1.105535 7.918038 8.410471 5.948486 4.705293 3.746519 3.869726 2.520204 6.219654 6.661020 7.865248 9.575871 7.905639 3.116709 2.602498 3.814574 1.786191 0.000000 4.522575 7.536170 4.193289 8.435671 7.629661 6.272879 5.629087 6.407375 4.709010 6.898042 5.167941 2.770227 2.210685 5.830786 7.446384 3.523863 1.105817 7.035257 7.197244 5.445200 3.863698 2.500406 3.250536 2.520099 5.310266 5.332616 6.772447 8.556201 6.353741 3.825859 3.826892 4.378590 1.790066 1.790393 0.000000 0.6335139 0.2469166 0.2413708 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= 207 207 207 208 208 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9168 LenP2D= 29135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.74D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.64885332771 -1161.78431317573 -0.135459848019 -1161.97230766657 -0.187994490838 -1160.82365253310 1.148655133471 -1162.10671303351 -1.283060500413 -1162.17956612152 -0.072853088004 -1162.19396895507 -0.014402833554 -1162.19471294576 -0.000743990691 -1162.19473510968 -0.000022163921 -1162.19473862888 -0.000003519193 -1162.19478369378 -0.000045064905 -1162.19478386791 -0.000000174131 -1162.19478380551 0.000000062402 -1162.19478400454 -0.000000199029 -1162.19478402589 -0.000000021351 -1162.19478402620 -0.000000000307 -1162.19478402627 -0.000000000075 -1162.19478402633 -0.000000000054 -1162.19478403 18 1.158666718557e+03 -5.618596234353e+03 1.853328679147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.30294740e-01 7.34128441e-01 -8.84929892e-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 16 8 8 8 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 1 1 1 1 0.013110683 -0.027375940 0.026487538 -0.019616856 -0.023088421 -0.019947007 -0.004492772 0.028447184 0.020767776 0.032461247 -0.014444014 0.007318011 0.000301545 -0.006835664 -0.004386750 0.004396968 0.006377270 0.004019750 -0.013856557 -0.002963590 0.007441151 0.004956062 0.005231363 -0.007652214 0.002222108 0.008364627 -0.013828238 0.006373486 0.020616531 0.011445281 -0.004729422 -0.020673425 -0.014280967 -0.026090158 0.007838471 -0.001517951 0.000034363 -0.003374780 -0.008055812 0.006115311 0.018527358 -0.015277430 -0.011835578 0.004579140 -0.001891076 0.001491307 -0.003029855 -0.001388365 -0.000515178 0.003158672 0.007342639 -0.004827107 -0.005142842 -0.001478803 0.006352631 -0.003019885 -0.000343167 -0.000388487 -0.003772081 -0.005828714 0.005049806 0.006626489 -0.000441062 -0.000883173 0.008031780 0.000409797 -0.000249362 -0.004232987 0.005576194 0.007343972 0.003846900 -0.006316865 -0.005037237 0.000684523 0.003807595 0.000554544 0.001450616 0.006381125 0.001438247 0.003553917 -0.006347169 0.003886787 -0.007075255 -0.001113492 0.006283062 0.001304413 0.005210568 -0.002788113 -0.004016872 0.006097860 -0.004788251 -0.000799276 -0.004992512 0.007020909 -0.002005984 0.001076784 -0.005299801 -0.002646622 0.005515296 -0.002380592 -0.002039824 -0.005105827 -0.001614397 0.007898065 0.001296058 0.032461247 0.009887741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.21909767247 -1162.21913575187 -0.000038079405 -1162.21913491527 0.000000836606 -1162.21930731986 -0.000172404591 -1162.21930716271 0.000000157150 -1162.21930749398 -0.000000331269 -1162.21930794589 -0.000000451916 -1162.21930797581 -0.000000029921 -1162.21930797634 -0.000000000521 -1162.21930797654 -0.000000000209 -1162.21930797659 -0.000000000045 -1162.21930797662 -0.000000000027 -1162.21930798 12 1.157485492151e+03 -5.566840543932e+03 1.828171014518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -88.077660 -18.781024 -18.780113 -18.778300 -14.077645 -14.076925 -10.076515 -10.048283 -10.045858 -9.968549 -9.938492 -9.933401 -9.919306 -9.909008 -9.900965 -9.885360 -9.878006 -7.678243 -5.701607 -5.696736 -5.687424 -1.018459 -0.991817 -0.989401 -0.903830 -0.867547 -0.783359 -0.741005 -0.701960 -0.677664 -0.644630 -0.623487 -0.618348 -0.612632 -0.585330 -0.561952 -0.534889 -0.522552 -0.500322 -0.473392 -0.458102 -0.426673 -0.423315 -0.419227 -0.411672 -0.399957 -0.395579 -0.393348 -0.387657 -0.381766 -0.376739 -0.361241 -0.355357 -0.343276 -0.337914 -0.335234 -0.332599 -0.323457 -0.310509 -0.301350 -0.294894 -0.284411 -0.274470 -0.270836 -0.268689 -0.264208 -0.251951 -0.231069 -0.194463 -0.102020 -0.067861 -0.012061 0.004056 0.012714 0.039259 0.059422 0.073186 0.084393 0.092974 0.102226 0.109376 0.111823 0.115167 0.118684 0.122850 0.129797 0.138317 0.139725 0.146177 0.149248 0.155596 0.163207 0.166529 0.167894 0.176527 0.177553 0.185844 0.192083 0.195443 0.199039 0.210202 0.215135 0.220971 0.228933 0.240848 0.250102 0.261700 0.270302 0.277269 0.279645 0.292365 0.294444 0.301414 0.304181 0.312601 0.325328 0.327966 0.337686 0.348084 0.352838 0.360818 0.366536 0.375355 0.393388 0.397839 0.405706 0.409036 0.430528 0.431268 0.444553 0.461735 0.468274 0.469248 0.474973 0.490889 0.496444 0.506482 0.521396 0.529800 0.533791 0.555756 0.575643 0.601322 0.614533 0.643891 0.666230 0.688278 0.703038 0.712239 0.734339 0.756840 0.775143 0.788638 0.794495 0.801314 0.825937 0.835989 0.845313 0.856478 0.871392 0.882582 0.901357 0.920465 0.948316 0.953818 0.975790 0.982396 0.997676 1.003618 1.047396 1.062917 1.066058 1.080962 1.097169 1.103097 1.116349 1.126921 1.136582 1.149953 1.156036 1.174865 1.200868 1.209681 1.242310 1.282676 1.313864 1.327504 1.379684 1.396179 1.457888 1.612034 1.703951 1.760377 5.168657 5.195111 5.301373 7.478751 22.306585 22.394886 22.465313 22.486005 22.575973 22.579557 22.617250 22.635494 22.641404 22.653797 22.672937 31.422950 31.453921 41.499576 41.532745 41.560948 191.724444 121.096233 29.116582 29.117454 29.116740 22.043058 22.043112 15.959090 15.956695 15.956265 15.956583 15.956646 15.957842 15.957073 15.960105 15.956911 15.957215 15.957173 18.393391 17.453566 17.461137 17.473075 2.289586 2.551563 2.590387 2.352064 2.215438 1.520350 1.444814 1.527520 1.682777 1.865969 1.478615 1.872839 1.343245 1.416483 1.772304 1.492975 1.516409 1.349705 1.595666 1.287455 1.136266 1.105499 1.520726 2.309019 1.515345 1.660556 2.355517 1.054261 1.215681 1.359975 1.608078 1.464118 1.110808 1.278231 1.413539 1.161552 1.218302 1.304669 1.394937 1.289764 1.166373 2.076782 2.221833 2.369127 1.871057 2.204065 2.471536 1.873021 2.237934 2.227091 2.338646 2.028749 1.998145 1.430964 1.465962 1.397317 1.334224 1.126099 1.099868 1.207439 1.723752 1.498191 1.525128 1.471430 1.445355 2.058743 1.178201 1.352831 1.520162 1.268095 1.351366 1.414131 1.299605 1.241821 1.302017 1.183318 1.212716 1.161345 1.228666 1.375841 1.202559 1.415857 1.755870 1.481522 1.747848 1.553302 1.412980 1.457583 1.566004 2.285601 1.467323 1.576810 1.683668 1.514916 1.622032 1.081481 1.839274 1.600000 1.950311 1.656916 1.958447 1.984294 2.421618 2.251538 2.304223 1.509258 3.027596 3.044269 2.429000 2.465115 2.309525 2.807009 2.533256 2.319942 2.539340 2.148137 2.097087 2.169758 2.139381 2.210084 2.348754 2.389028 2.211815 2.440751 2.531736 2.447107 2.581705 2.404682 2.628038 2.595859 2.772899 2.655842 2.840928 2.845946 2.798631 2.582129 2.884414 2.647647 2.728758 2.780495 2.743364 2.989451 2.885097 3.120924 3.055437 2.991230 3.024416 3.055496 2.603996 2.713730 2.728729 2.950045 2.797282 2.590814 2.677359 2.747114 2.634371 2.688365 2.896864 2.900059 2.711798 2.790937 2.632712 2.968593 2.734448 2.851986 3.057837 3.795685 3.503930 5.104019 5.201509 5.311529 13.891037 13.845185 13.861663 29.752691 57.399449 57.404058 57.398503 57.412852 57.405881 57.407451 57.395450 57.397264 57.378416 57.389905 57.375594 80.074074 80.076086 105.846495 105.841815 105.840165 495.264033 1.157485492151D+03 PT4139.300S 2017-05-12T20:40:40.000+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 34 35 S O O O 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 H H H H 0.248288 -0.176591 -0.178115 -0.209417 -0.358580 -0.359619 0.086994 -0.433234 -0.819744 0.163026 0.176941 -0.730633 -0.006219 -0.717483 0.148188 -0.688902 -0.700763 0.253401 0.232855 0.283719 0.301592 0.256938 0.259375 0.211324 0.235459 0.250187 0.225601 0.368043 0.365414 0.201884 0.207649 0.260806 0.209635 0.219669 0.212314 0.00000 -14.07693 -10.07652 -10.04828 -10.04586 -9.96855 -9.93849 -9.93340 -9.91931 -9.90901 -9.90096 -9.88536 -9.87801 -7.67824 -5.70161 -5.69674 -5.68742 -1.01846 -0.99182 -0.98940 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0.61453 0.64389 0.66623 0.68828 0.70304 0.71224 0.73434 0.75684 0.77514 0.78864 0.79449 0.80131 0.82594 0.83599 0.84531 0.85648 0.87139 0.88258 0.90136 0.92047 0.94832 0.95382 0.97579 0.98240 0.99768 1.00362 1.04740 1.06292 1.06606 1.08096 1.09717 1.10310 1.11635 1.12692 1.13658 1.14995 1.15604 1.17486 1.20087 1.20968 1.24231 1.28268 1.31386 1.32750 1.37968 1.39618 1.45789 1.61203 1.70395 1.76038 5.16866 5.19511 5.30137 7.47875 22.30658 22.39489 22.46531 22.48601 22.57597 22.57956 22.61725 22.63549 22.64140 22.65380 22.67294 31.42295 31.45392 41.49958 41.53275 41.56095 191.72444 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 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 -88.07766 -18.78102 -18.78011 -18.77830 -14.07764 -14.07693 -10.07652 -10.04828 -10.04586 -9.96855 -9.93849 -9.93340 -9.91931 -9.90901 -9.90096 -9.88536 -9.87801 -7.67824 -5.70161 -5.69674 -5.68742 -1.01846 -0.99182 -0.98940 -0.90383 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 H 1S|2S|19 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S 0.74105 1.22733 0.97814 1.00780 1.07088 0.87792 1.80023 1.79508 1.79937 0.21081 0.21220 0.21094 0.71926 0.64692 0.70930 0.68853 0.55454 0.59576 1.13254 0.85912 0.97722 0.85995 1.18865 1.11829 1.06429 0.40680 0.32862 0.27174 1.13252 0.85913 0.97268 0.87269 1.09460 1.02517 1.25547 0.31774 0.30441 0.40312 1.13254 0.85915 0.97852 0.85026 1.06021 1.17031 1.14303 0.29837 0.39642 0.33090 1.15918 0.83106 0.83319 0.71539 1.05913 1.06510 1.00232 0.27376 0.31527 0.11006 1.15918 0.83105 0.83232 0.72367 1.03519 1.06180 1.02816 0.17400 0.28595 0.24203 1.17436 0.81386 0.72771 0.54572 0.88133 0.85668 0.85643 -0.01599 0.01736 0.02311 1.17433 0.81413 0.72481 0.65240 0.89686 0.85400 0.88878 0.15820 0.06827 0.16552 1.17432 0.81415 0.70962 0.85689 0.85437 0.87685 0.90961 0.12562 0.19893 0.25365 1.17457 0.81392 0.79248 0.25918 0.80496 0.84576 0.81616 0.12552 0.12565 0.05790 1.17458 0.81394 0.79214 0.27771 0.79337 0.78104 0.88834 0.03132 0.11671 0.12558 1.17440 0.81411 0.71818 0.80567 0.84769 0.90751 0.86515 0.13794 0.23629 0.18815 1.17437 0.81419 0.72843 0.51443 0.84461 0.86698 0.88609 -0.00079 0.04572 0.12977 1.17422 0.81436 0.72239 0.70420 0.90860 0.86853 0.93795 0.18921 0.14983 0.23331 1.17446 0.81444 0.79673 0.12792 0.83605 0.81874 0.84825 0.10898 0.17780 0.13852 1.17426 0.81434 0.72508 0.68772 0.90386 0.88203 0.91647 0.19739 0.15975 0.21525 1.17427 0.81432 0.72553 0.69229 0.90102 0.89764 0.89968 0.20154 0.18938 0.19130 0.50983 0.23791 0.51289 0.26794 0.50668 0.20420 0.50788 0.20569 0.50755 0.19478 0.50902 0.24896 0.51619 0.27890 0.51175 0.26456 0.50816 0.23780 0.50911 0.26783 0.47993 0.15088 0.48034 0.15407 0.50971 0.29136 0.51129 0.27758 0.50822 0.25407 0.50956 0.28364 0.51023 0.27341 0.51091 0.26957 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 S O O O 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 H H H H 0.153941 -0.207215 -0.237544 -0.219717 -0.364458 -0.373338 0.119440 -0.397309 -0.774026 0.183891 0.205254 -0.695107 -0.003802 -0.702585 0.158097 -0.676168 -0.686965 0.252267 0.219174 0.289119 0.286425 0.297667 0.242021 0.204915 0.223693 0.254041 0.223060 0.369199 0.365585 0.198931 0.211128 0.237717 0.206795 0.216357 0.219517 0.00000 -2.87070790e-01 1.06661412e+00 -2.62572187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7297 2.7111 -0.6674 2.8858 -110.3965 -114.9343 -113.8963 3.3792 -5.8873 -6.0484 2.6792 -1.8586 -0.8206 3.3792 -5.8873 -6.0484 34.8919 31.7581 41.3509 43.4046 20.0182 -20.2663 4.9196 33.9448 12.2988 12.1241 -4704.5381 -1207.6901 -1103.2535 -46.4873 -127.8812 -68.4715 15.7614 32.3623 34.3074 -947.9744 -1030.3184 -404.5266 39.3703 5.8756 54.4636 0 -1162.219308 2.42E-9 4.823E-5 1.9919208,-1.3818499,-0.6100708,2.5123535,-4.3770265,-4.4968689 C01 [X(C11H18N2O3S1)] -0.2870708 1.0666141 -0.2625722 @ -0.000054021 0.000003766 0.000067126 -0.000002167 0.000003268 0.000005497 -0.000037796 0.000048155 0.000036321 0.000106409 0.000044477 -0.000011547 0.000067236 0.000058795 -0.000092742 -0.000013812 0.000053745 -0.000028637 0.000140966 -0.000008563 -0.000154455 -0.000040390 0.000024642 0.000011964 0.000020042 -0.000022383 0.000019214 -0.000130358 0.000023243 -0.000040607 0.000053290 0.000003666 0.000059750 0.000033429 -0.000043813 -0.000143811 0.000054896 0.000009124 0.000057425 -0.000042893 -0.000057146 0.000031844 -0.000147129 -0.000162244 0.000142930 -0.000034440 -0.000020719 0.000013607 0.000005376 -0.000025607 0.000002949 -0.000003551 -0.000020589 0.000002988 0.000019567 -0.000006430 0.000015731 -0.000019467 -0.000009225 -0.000000979 -0.000026536 0.000040145 -0.000014196 -0.000000268 0.000003043 0.000027599 -0.000006572 -0.000018125 0.000035767 -0.000000760 0.000026472 -0.000023593 -0.000000843 0.000014031 -0.000021293 0.000016614 0.000008266 -0.000001656 0.000022679 0.000034877 -0.000037992 0.000028103 -0.000015032 0.000016007 0.000017884 0.000005828 0.000019559 -0.000007291 -0.000005353 0.000018587 -0.000032328 -0.000002831 -0.000019396 -0.000004719 -0.000003123 -0.000003621 0.000005204 0.000005158 0.000016971 -0.000003387 -0.000008656 -0.000021077 0.000017030 0.000019137 0.000013766 240.19429999999988 AuxInfo=1/0/N:14,16,17,8,12,9,13,10,11,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s1;s12;s8;s4s5s6;s13;s13;s8;s8;s9;s9;s12;s12;s13;s14;s14;s14;s5;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000048757 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:14,16,17,8,12,9,13,10,11,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s1;s12;s8;s4s5s6;s13;s13;s8;s8;s9;s9;s12;s12;s13;s14;s14;s14;s5;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17785.inp" -scrdir="/scratch/" chk=000048757-Freq.chk nprocshared=8 mem=31GB #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 000048757 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 32 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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| 0.000513 0.000086 0.090171 0.021944 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.308099e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.9647066005 214 492 214 69 69 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 35 35 35 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 0 240.19429999999988 AuxInfo=1/0/N:14,16,17,8,12,9,13,10,11,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s1;s12;s8;s4s5s6;s13;s13;s8;s8;s9;s9;s12;s12;s13;s14;s14;s14;s5;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.548240 0.000000 3.573119 4.843238 0.000000 5.569713 4.647844 4.640008 0.000000 4.047692 2.311475 4.096030 2.338062 0.000000 4.093203 4.096303 2.308719 2.337627 2.363321 0.000000 2.856454 2.458001 2.463262 4.229643 2.515550 2.507592 0.000000 4.301747 3.087268 3.197543 4.973431 3.365092 3.378044 1.590906 0.000000 1.900355 2.901481 2.911727 5.505313 3.705667 3.715905 1.545570 2.587567 0.000000 3.220343 1.256634 3.757980 3.654932 1.405916 2.843160 1.543046 2.481792 2.513554 0.000000 3.247029 3.752893 1.260071 3.654449 2.843823 1.406174 1.536527 2.534071 2.517847 2.585123 0.000000 1.904772 5.301497 3.332973 6.474719 5.432521 4.643365 3.896787 5.183663 2.919090 4.746939 3.681643 0.000000 2.901758 6.167017 4.378152 7.934243 6.700955 6.004249 4.853325 5.892577 3.563041 5.807724 4.872789 1.544304 0.000000 4.923554 4.499744 3.184465 6.121499 4.783581 4.198732 2.649897 1.541724 3.116585 3.911609 3.124776 5.309285 5.741016 0.000000 4.497647 3.634948 3.632579 1.255062 1.405095 1.407201 2.976063 3.817915 4.266212 2.519520 2.521073 5.471453 6.868854 4.991831 0.000000 3.370787 6.621298 5.740291 8.776065 7.413974 7.081621 5.824486 6.945961 4.425339 6.496436 6.043192 2.561365 1.544680 6.964807 7.747366 0.000000 4.269553 7.523577 4.808101 8.751695 7.805562 6.705375 5.899085 6.819042 4.781605 7.018972 5.610706 2.522353 1.550186 6.401729 7.752299 2.553347 0.000000 4.555880 2.699905 4.191847 5.569763 3.654321 4.253774 2.175040 1.106600 2.824519 2.575782 3.464391 5.683987 6.259177 2.184298 4.433770 7.137125 7.329024 0.000000 5.060687 3.442479 3.531163 4.425324 3.147942 3.145672 2.205739 1.108352 3.528669 2.706085 2.744224 5.954942 6.811423 2.180583 3.422366 7.896019 7.676600 1.778947 0.000000 2.462132 2.614256 3.958962 6.149499 4.084697 4.583927 2.179264 2.804470 1.100562 2.718213 3.475607 3.712145 4.072485 3.404818 4.918595 4.671230 5.404000 2.595280 3.809147 0.000000 2.464911 3.950227 2.634846 6.155827 4.583984 4.099387 2.186368 2.858027 1.099691 3.478665 2.729778 2.714080 3.072150 2.803079 4.925976 4.196633 4.073222 3.257136 3.849335 1.806800 0.000000 2.459134 5.397178 2.385904 6.045948 5.220468 4.008190 3.554463 4.721617 2.894522 4.634242 3.005004 1.103191 2.206891 4.699888 5.048827 3.526964 2.713839 5.401592 5.403631 3.873210 2.492048 0.000000 2.423409 5.879081 3.965882 6.565713 5.783712 4.972640 4.655300 6.058548 3.837467 5.304230 4.268935 1.105813 2.197167 6.291082 5.710058 2.768177 2.868065 6.582371 6.736158 4.620984 3.774459 1.796271 0.000000 3.019766 5.812073 4.274134 8.027995 6.589433 6.006884 4.478962 5.286193 3.088497 5.536300 4.733536 2.162759 1.110687 5.006126 6.876463 2.167058 2.168506 5.562759 6.284581 3.438984 2.436761 2.566181 3.090405 0.000000 4.676371 4.682573 3.526897 6.883165 5.353486 4.874171 2.972923 2.204398 2.859251 4.278525 3.620510 4.958630 5.115002 1.103810 5.689379 6.278898 5.797084 2.516853 3.108338 2.990436 2.325325 4.483426 6.018444 4.249040 0.000000 5.025477 5.117786 2.518022 5.943311 4.977133 3.846400 2.906425 2.207666 3.436516 4.309420 2.801401 5.084233 5.601903 1.103018 4.880255 6.967016 6.044779 3.114906 2.591574 4.009027 2.950637 4.290334 6.002655 4.996808 1.784256 0.000000 5.984584 5.139486 4.161825 6.724677 5.452565 4.983233 3.584483 2.171853 4.139455 4.652986 4.074822 6.406541 6.773302 1.104972 5.675076 7.981885 7.384256 2.537039 2.462054 4.269635 3.858977 5.786029 7.394324 5.979525 1.780895 1.788720 0.000000 4.710966 2.511546 5.115172 2.534571 1.025384 3.280714 3.441046 4.175643 4.517749 2.081700 3.866642 6.232722 7.493645 5.660188 2.066868 8.069722 8.665517 4.275210 3.892654 4.739068 5.471596 6.121808 6.506882 7.403062 6.219025 5.933243 6.250523 0.000000 4.771493 5.116850 2.504538 2.530126 3.278637 1.025475 3.432774 4.201302 4.531306 3.866029 2.081935 4.994664 6.378954 4.795048 2.066649 7.525421 6.874795 5.156123 3.899392 5.475295 4.756636 4.239751 5.202325 6.481041 5.498282 4.235693 5.538646 4.106442 0.000000 3.825113 7.235004 6.169168 8.958195 7.806194 7.388263 6.452560 7.699197 5.172161 7.042584 6.492305 2.851483 2.193759 7.781918 8.030523 1.107451 2.796255 7.961326 8.581863 5.525834 5.004958 3.830605 2.611413 3.094849 7.178835 7.689929 8.833317 8.427736 7.735820 0.000000 4.332236 7.383487 6.529111 9.792284 8.346979 8.023028 6.603879 7.575123 5.132142 7.339396 6.902299 3.522864 2.197213 7.446114 8.726441 1.105435 2.820315 7.699081 8.581595 5.243944 4.784691 4.377958 3.809481 2.499073 6.640794 7.491372 8.400185 9.008781 8.475176 1.788222 0.000000 2.907540 5.890236 5.846665 8.436520 6.894344 6.911179 5.476971 6.631993 4.058323 5.931753 5.919430 2.794554 2.196732 6.853085 7.399600 1.104675 3.518969 6.688946 7.583403 4.123185 4.083081 3.838326 3.046500 2.533550 6.191567 7.000408 7.857801 7.455856 7.475272 1.791623 1.791882 0.000000 4.628118 8.057408 5.254702 8.889326 8.148557 6.977681 6.488796 7.552026 5.461943 7.504063 6.044090 2.791198 2.200522 7.244757 7.992901 2.826885 1.107031 8.110634 8.341821 6.151539 4.878041 3.047714 2.692875 3.098057 6.732012 6.817464 8.259857 8.973942 7.045411 2.616342 3.207031 3.831136 0.000000 5.086887 8.243305 5.730548 9.784344 8.723798 7.703945 6.698597 7.492030 5.475308 7.838978 6.541181 3.493543 2.198449 6.951153 8.748145 2.788790 1.105535 7.918037 8.410472 5.948486 4.705293 3.746519 3.869726 2.520204 6.219654 6.661019 7.865248 9.575872 7.905639 3.116710 2.602499 3.814575 1.786191 0.000000 4.522575 7.536170 4.193289 8.435670 7.629661 6.272879 5.629088 6.407375 4.709010 6.898042 5.167941 2.770227 2.210685 5.830786 7.446384 3.523863 1.105817 7.035257 7.197244 5.445200 3.863698 2.500406 3.250536 2.520100 5.310266 5.332616 6.772447 8.556201 6.353742 3.825859 3.826892 4.378590 1.790065 1.790393 0.000000 C11H18N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:14,16,17,8,12,9,13,10,11,15,7,5,6,2,3,4,1/E:(2,3)(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35SO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s1;s12;s8;s4s5s6;s13;s13;s8;s8;s9;s9;s12;s12;s13;s14;s14;s14;s5;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6335139 0.2469166 0.2413708 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= 10153 NPrTT= 50496 LenC2= 9168 LenP2D= 29135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.74D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.67848930461 -1161.20258310719 0.475906197425 -1161.94292497590 -0.740341868716 -1162.19913714285 -0.256212166951 -1162.21324363701 -0.014106494159 -1162.21891864482 -0.005675007810 -1162.21906402498 -0.000145380162 -1162.21908477560 -0.000020750612 -1162.21908651954 -0.000001743943 -1162.21932150643 -0.000234986892 -1162.21932106744 0.000000438989 -1162.21932204444 -0.000000976993 -1162.21932237354 -0.000000329106 -1162.21932242467 -0.000000051130 -1162.21932242652 -0.000000001853 -1162.21932242715 -0.000000000625 -1162.21932242725 -0.000000000105 -1162.21932242726 -0.000000000007 -1162.21932243 18 1.157485395829e+03 -5.566840318224e+03 1.828170893367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754955. IVT= 159360 IEndB= 159360 NGot= 4160749568 MDV= 3895963694 LenX= 3895963694 LenY= 3895917457 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605930. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 2.39D+02 6.38D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.18D+02 2.74D+00. 105 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 3.56D-01 9.86D-02. 105 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 2.73D-04 2.73D-03. 67 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 4.32D-08 1.86D-05. 7 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 3.06D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 9.05D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.451 12.317 145.405 -2.838 2.957 146.992 295.414 44.588 257.472 -6.692 8.294 295.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774.400S 2017-05-12T20:44:44.000+02:00 -88.07769 -18.78101 -18.78011 -18.77829 -14.07764 -14.07691 -10.07651 -10.04828 -10.04585 -9.96854 -9.93851 -9.93340 -9.91932 -9.90901 -9.90096 -9.88537 -9.87801 -7.67827 -5.70163 -5.69676 -5.68745 -1.01845 -0.99181 -0.98940 -0.90382 -0.86754 -0.78336 -0.74101 -0.70196 -0.67766 -0.64463 -0.62349 -0.61834 -0.61264 -0.58533 -0.56196 -0.53488 -0.52255 -0.50033 -0.47338 -0.45809 -0.42667 -0.42332 -0.41922 -0.41167 -0.39995 -0.39558 -0.39334 -0.38766 -0.38178 -0.37674 -0.36124 -0.35536 -0.34328 -0.33791 -0.33524 -0.33260 -0.32345 -0.31051 -0.30135 -0.29490 -0.28442 -0.27446 -0.27083 -0.26868 -0.26421 -0.25195 -0.23106 -0.19449 -0.10201 -0.06786 -0.01205 0.00404 0.01270 0.03926 0.05943 0.07318 0.08439 0.09295 0.10220 0.10937 0.11182 0.11515 0.11867 0.12285 0.12979 0.13832 0.13973 0.14617 0.14925 0.15554 0.16320 0.16651 0.16789 0.17653 0.17755 0.18583 0.19208 0.19542 0.19902 0.21019 0.21514 0.22098 0.22894 0.24087 0.25011 0.26168 0.27030 0.27728 0.27966 0.29239 0.29442 0.30141 0.30415 0.31260 0.32533 0.32797 0.33768 0.34807 0.35283 0.36084 0.36655 0.37536 0.39337 0.39786 0.40571 0.40904 0.43053 0.43128 0.44454 0.46175 0.46826 0.46922 0.47497 0.49088 0.49645 0.50650 0.52137 0.52979 0.53378 0.55575 0.57565 0.60131 0.61453 0.64389 0.66624 0.68828 0.70301 0.71225 0.73432 0.75682 0.77514 0.78863 0.79449 0.80130 0.82593 0.83596 0.84532 0.85644 0.87139 0.88258 0.90133 0.92047 0.94826 0.95381 0.97579 0.98239 0.99766 1.00361 1.04739 1.06291 1.06605 1.08093 1.09715 1.10310 1.11635 1.12692 1.13658 1.14995 1.15601 1.17487 1.20086 1.20968 1.24231 1.28267 1.31386 1.32749 1.37968 1.39621 1.45791 1.61206 1.70395 1.76035 5.16866 5.19506 5.30133 7.47872 22.30659 22.39489 22.46532 22.48600 22.57597 22.57956 22.61724 22.63549 22.64141 22.65380 22.67293 31.42296 31.45393 41.49958 41.53275 41.56096 191.72442 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 S O O O 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 H H H H 0.153920 -0.207209 -0.237507 -0.219745 -0.364560 -0.373345 0.119078 -0.397023 -0.773854 0.183981 0.205239 -0.695261 -0.003699 -0.702585 0.158245 -0.676187 -0.686981 0.252224 0.219137 0.289103 0.286392 0.297703 0.242052 0.204891 0.223678 0.254036 0.223048 0.369193 0.365567 0.198942 0.211124 0.237713 0.206800 0.216361 0.219530 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 S O O O N N C C C C C C C C C C C 0.153920 -0.207209 -0.237507 -0.219745 0.004633 -0.007779 0.119078 0.074338 -0.198359 0.183981 0.205239 -0.155506 0.201192 -0.001823 0.158245 -0.028408 -0.044290 0.00000 2.64321811e-01 1.05023561e+00 -3.41198009e-01 1.87451467e+02 1.23170351e+01 1.45405470e+02 -2.83806860e+00 2.95657971e+00 1.46991790e+02 -0.0018 -0.0009 0.0006 6.9110 12.0576 14.5878 28.3559 41.1335 44.6418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1035 41.0599 44.2390 53.2762 78.7910 87.1636 114.8692 143.9422 150.7905 164.1298 183.8420 205.7350 217.0810 226.8816 247.7758 263.4937 286.7009 322.3126 330.8907 357.1733 359.5344 391.1599 409.4164 420.3064 456.7295 485.9048 584.8496 623.8047 649.5329 661.2140 673.5838 690.1579 707.3331 740.0106 754.9864 773.3338 788.5894 804.2802 819.6834 863.6775 918.8346 931.2573 947.4330 956.0769 989.2479 991.0658 1014.0091 1053.3359 1089.6031 1108.0289 1121.5644 1158.9020 1180.1985 1189.9387 1225.2890 1241.7955 1250.1362 1266.6241 1291.0613 1310.0116 1320.5298 1334.3097 1337.0022 1365.5707 1373.7198 1376.5926 1378.4351 1390.5607 1400.7433 1416.0294 1439.9839 1467.0713 1468.4022 1470.5815 1473.3241 1481.1218 1487.8652 1489.9806 1613.7903 1651.7279 1678.7561 2963.3512 2970.2203 2972.9326 2982.9118 2994.3678 3010.4917 3044.4679 3057.6567 3063.5966 3069.9657 3073.9798 3082.1018 3084.6911 3089.7861 3100.3637 3138.8399 3519.1382 3521.4689 7.1090 3.5601 3.0443 5.2697 2.2490 4.4713 4.3963 4.7115 3.9003 8.6250 2.0653 1.9425 1.4653 2.0258 1.5024 1.5177 2.7561 2.9422 2.7918 7.8074 9.8227 2.3351 3.2630 3.0699 4.9129 9.1143 9.1286 3.9250 2.6403 2.9305 3.8102 4.4904 5.7791 4.9818 1.7615 1.3532 1.7190 2.4083 1.8946 1.5328 1.1992 3.3710 1.7589 1.4958 1.9096 3.4262 1.8582 3.5585 1.5209 1.8542 2.1441 2.8302 1.8275 2.2911 1.4126 1.5328 1.2395 1.1970 1.7009 1.4406 1.7007 1.6049 1.6463 8.3547 1.2084 1.5664 2.0629 1.2056 1.2023 1.1005 1.0870 1.0813 1.0457 1.0553 1.0425 1.0497 1.0515 1.0509 6.7494 8.5905 5.5156 1.0827 1.0356 1.0359 1.0599 1.0368 1.0586 1.1014 1.0574 1.0993 1.0993 1.0998 1.0995 1.0990 1.1057 1.1005 1.1075 1.0760 1.0778 0.0033 0.0035 0.0035 0.0088 0.0082 0.0200 0.0342 0.0575 0.0523 0.1369 0.0411 0.0484 0.0407 0.0614 0.0543 0.0621 0.1335 0.1801 0.1801 0.5868 0.7481 0.2105 0.3223 0.3195 0.6038 1.2679 1.8397 0.8999 0.6563 0.7549 1.0185 1.2602 1.7036 1.6074 0.5916 0.4768 0.6298 0.9179 0.7500 0.6736 0.5965 1.7225 0.9302 0.8056 1.1010 1.9827 1.1257 2.3262 1.0639 1.3412 1.5891 2.2396 1.4998 1.9114 1.2495 1.3926 1.1414 1.1315 1.6704 1.4566 1.7474 1.6835 1.7339 9.1793 1.3436 1.7488 2.3094 1.3735 1.3899 1.3001 1.3280 1.3712 1.3285 1.3446 1.3333 1.3568 1.3714 1.3746 10.3563 13.8085 9.1584 5.6018 5.3832 5.3944 5.5566 5.4772 5.6525 6.0146 5.8246 6.0792 6.1042 6.1228 6.1539 6.1612 6.2191 6.2326 6.4286 7.8514 7.8748 0.3671 0.2002 0.0823 0.9459 0.1797 0.0908 0.2444 0.2890 3.6487 8.6416 1.2206 1.6990 1.1124 0.3428 0.7196 1.0513 1.2909 3.3400 2.7822 21.7043 22.8895 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