Gaussian 09 GINC-KIMIK2068 CBGUSER 000097262 EM64L-G09RevD.01 28-Jun-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 273.2407031999998 0 1 AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,2,4,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34SFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s1s11s12;s9;s2s13;s15s16;s3s4;s1;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25046.inp" -scrdir="/scratch/" chk=000097262.chk nprocshared=4 mem=3GB #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 000097262 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 32 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 17 18 19 19 19 20 20 20 14 19 16 18 12 18 28 6 8 21 22 7 10 9 11 9 13 15 12 23 14 24 14 16 25 17 26 17 27 20 29 30 31 32 33 34 1.794 1.8128 1.3402 1.2267 1.3996 1.3987 1.0179 1.5144 1.5144 1.0938 1.0937 1.4131 1.3839 1.4471 1.3847 1.413 1.3839 1.385 1.396 1.0779 1.3983 1.0859 1.4055 1.3959 1.0842 1.3982 1.0848 1.4057 1.0868 1.5081 1.0933 1.0934 1.0929 1.0935 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 12 18 6 6 6 8 8 21 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 14 4 4 10 8 8 16 1 1 11 9 9 17 2 2 13 15 15 16 3 3 4 1 1 1 29 29 30 18 18 18 32 32 33 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 18 28 28 8 21 22 21 22 22 7 10 10 9 11 11 9 13 13 8 15 15 12 23 23 14 24 24 10 14 14 16 25 25 11 12 12 17 26 26 13 17 17 16 27 27 4 20 20 29 30 31 30 31 31 32 33 34 33 34 34 101.3694 127.9882 115.0225 116.9893 101.76 110.7455 110.7459 110.7448 110.7443 111.6951 110.4921 128.0116 121.4963 108.6206 120.5317 130.8478 110.4912 128.0083 121.5005 108.6361 130.8357 120.5281 117.9528 116.1479 125.8994 118.2619 120.1072 121.6284 117.8586 121.3258 120.8156 117.9581 121.3311 120.7108 117.54 121.5182 120.9418 118.2579 121.655 120.087 119.6811 119.5082 120.8107 120.9446 119.6293 119.4261 127.5752 120.8027 111.6218 109.0531 110.4081 110.9433 108.561 108.3601 109.4556 109.7406 109.8131 109.8494 108.9797 109.5405 108.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 18 18 28 28 12 12 28 28 8 8 21 21 22 22 6 6 21 21 22 22 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 23 23 7 7 24 24 4 4 10 10 8 8 25 25 9 9 26 26 2 2 13 13 3 3 3 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 14 14 19 19 19 12 12 12 12 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 11 12 29 30 31 10 14 10 14 3 20 3 20 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 23 12 23 8 15 8 15 14 24 14 24 7 15 7 15 16 25 16 25 17 26 17 26 4 14 4 14 1 12 1 12 1 11 1 11 2 17 2 17 16 27 16 27 15 27 15 27 32 33 34 32 33 34 59.9948 -119.9948 173.6205 54.4236 -67.1047 -0.0018 179.9825 -179.9601 0.0242 0.1916 -179.9998 -179.8508 -0.0421 0.0096 179.9825 -117.7485 62.2245 117.7672 -62.2598 -0.0066 -179.9733 117.752 -62.2147 -117.7654 62.2679 -0.0093 179.9612 -179.9843 -0.0138 -179.9555 0.0112 0.0148 179.9815 0.0048 179.9628 -179.9616 -0.0037 -0.0059 179.425 179.9572 -0.6119 0.0015 -179.9616 179.9707 0.0076 179.9583 -0.0367 -0.0051 179.9999 -179.9631 0.0388 -0.0094 179.9926 179.9878 0.0035 0.0247 -179.9597 -179.9656 0.024 0.6126 -179.3978 -0.0179 179.9929 179.966 -0.0232 179.9667 0.0046 -0.0382 179.9997 0.009 -179.9848 -179.9929 0.0133 -179.969 0.0248 -0.0068 179.987 118.0669 -1.7063 -121.4459 -61.7566 178.4702 58.7306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9952 LenP2D= 31834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.07D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00232 0.00511 0.00802 0.00942 0.01357 0.01522 0.01540 0.01744 0.01789 0.01883 0.01955 0.01984 0.02057 0.02076 0.02089 0.02096 0.02149 0.02206 0.02208 0.02220 0.02230 0.02263 0.03091 0.03900 0.04923 0.06231 0.06630 0.07527 0.08501 0.09307 0.09736 0.10205 0.13321 0.14399 0.15777 0.15942 0.15994 0.16000 0.16004 0.16063 0.16116 0.16146 0.16221 0.16783 0.20843 0.22485 0.22953 0.23187 0.23322 0.23861 0.23991 0.24550 0.24845 0.24956 0.25018 0.25043 0.25221 0.25639 0.26099 0.26916 0.29928 0.30255 0.32169 0.34006 0.34142 0.34331 0.34378 0.34408 0.34449 0.34493 0.34785 0.35208 0.35274 0.35421 0.35442 0.36041 0.36883 0.37717 0.39787 0.40982 0.42090 0.42804 0.43762 0.44487 0.44736 0.45807 0.45816 0.46137 0.47064 0.47418 0.47808 0.49157 0.50778 0.61051 0.89220 RFO step: Lambda=-3.44927403D-09. 1 2 0.00074992 0.00000099 0.00000095 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.50137 3.58939 2.66873 2.39613 2.67856 2.63685 1.94749 2.88031 2.87963 2.09264 2.09253 2.69717 2.64776 2.78320 2.66645 2.70388 2.65533 2.67047 2.69316 2.06364 2.66337 2.06873 2.71156 2.66250 2.06737 2.67098 2.06939 2.66077 2.06682 2.88556 2.08119 2.07961 2.07816 2.08622 2.08535 2.08538 1.73319 2.25074 1.97249 2.05948 1.79632 1.95115 1.95099 1.95498 1.95442 1.85848 1.91734 2.24311 2.12271 1.89999 2.09118 2.29202 1.92048 2.25386 2.10885 1.89065 2.28886 2.10368 2.07346 2.14000 2.06973 2.08067 2.12264 2.07988 2.14332 2.05276 2.08706 2.04230 2.14361 2.09728 2.07863 2.09323 2.11110 2.08124 2.11324 2.08870 2.06158 2.06178 2.15983 2.07048 2.12590 2.08681 2.16230 2.12391 1.99698 1.85790 1.92182 1.90669 1.92548 1.92391 1.92682 1.90143 1.90150 1.98685 1.86972 1.89834 1.90249 1.58878 -1.57506 3.11019 1.02299 -1.09582 -0.05506 3.09704 3.05249 -0.07859 -0.02175 3.11771 -3.12786 0.01160 0.00121 -3.13320 -2.09997 1.04881 2.10165 -1.03276 -0.00030 3.14045 2.09825 -1.04419 -2.09837 1.04237 -0.00168 3.14063 3.13331 -0.00756 3.13829 -0.00273 0.00464 -3.13639 0.00147 -3.13992 -3.14095 0.00084 -0.00412 3.13512 3.13838 -0.00556 -0.00068 3.14073 -3.14151 -0.00010 -3.14075 0.00081 -0.00008 3.14147 3.14147 0.00155 0.00010 -3.13982 -3.12126 0.00962 0.01979 -3.13252 3.13764 0.01853 -0.00166 -3.12077 -0.00895 3.10997 -3.14038 -0.02146 -3.14107 0.00027 0.00056 -3.14129 0.00007 -3.14097 3.14002 -0.00102 3.14107 -0.00106 -0.00026 3.14079 1.05907 -0.97517 -3.10234 -2.08045 2.16850 0.04133 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 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0.00000 -0.00004 -0.00008 0.00001 -0.00004 -0.00005 0.00001 -0.00004 0.00001 0.00008 0.00002 0.00012 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00272 -0.00270 -0.00266 -0.00291 -0.00288 -0.00285 3.50135 3.58942 2.66876 2.39611 2.67856 2.63686 1.94748 2.88031 2.87963 2.09264 2.09253 2.69719 2.64775 2.78320 2.66644 2.70388 2.65533 2.67047 2.69316 2.06364 2.66339 2.06873 2.71152 2.66250 2.06737 2.67098 2.06939 2.66077 2.06682 2.88556 2.08119 2.07960 2.07816 2.08620 2.08537 2.08538 1.73320 2.25072 1.97251 2.05949 1.79631 1.95116 1.95097 1.95499 1.95441 1.85849 1.91735 2.24310 2.12271 1.89998 2.09117 2.29204 1.92049 2.25386 2.10884 1.89065 2.28885 2.10369 2.07345 2.13998 2.06975 2.08067 2.12265 2.07987 2.14332 2.05275 2.08707 2.04230 2.14361 2.09728 2.07865 2.09321 2.11110 2.08124 2.11324 2.08870 2.06157 2.06177 2.15984 2.07047 2.12590 2.08681 2.16228 2.12393 1.99697 1.85788 1.92180 1.90669 1.92549 1.92392 1.92683 1.90141 1.90154 1.98685 1.86969 1.89840 1.90244 1.58874 -1.57516 3.11036 1.02317 -1.09566 -0.05531 3.09684 3.05242 -0.07862 -0.02150 3.11815 -3.12779 0.01186 0.00119 -3.13322 -2.10000 1.04877 2.10160 -1.03281 -0.00028 3.14049 2.09828 -1.04413 -2.09833 1.04245 -0.00166 3.14066 3.13334 -0.00753 3.13834 -0.00273 0.00467 -3.13640 0.00146 -3.13997 -3.14098 0.00079 -0.00417 3.13506 3.13833 -0.00562 -0.00068 3.14076 -3.14154 -0.00009 -3.14078 0.00078 -0.00008 3.14148 3.14150 0.00158 0.00009 -3.13982 -3.12130 0.00954 0.01979 -3.13256 3.13759 0.01854 -0.00170 -3.12075 -0.00887 3.10999 -3.14026 -0.02140 -3.14107 0.00026 0.00056 -3.14129 0.00008 -3.14097 3.14002 -0.00103 3.14106 -0.00106 -0.00027 3.14079 1.05635 -0.97787 -3.10500 -2.08335 2.16562 0.03848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.005192 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181653e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 17 18 19 19 19 20 20 20 14 19 16 18 12 18 28 6 8 21 22 7 10 9 11 9 13 15 12 23 14 24 14 16 25 17 26 17 27 20 29 30 31 32 33 34 1.8528 1.8994 1.4122 1.268 1.4174 1.3954 1.0306 1.5242 1.5238 1.1074 1.1073 1.4273 1.4011 1.4728 1.411 1.4308 1.4051 1.4132 1.4252 1.092 1.4094 1.0947 1.4349 1.4089 1.094 1.4134 1.0951 1.408 1.0937 1.527 1.1013 1.1005 1.0997 1.104 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 12 18 6 6 6 8 8 21 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 14 4 4 10 8 8 16 1 1 11 9 9 17 2 2 13 15 15 16 3 3 4 1 1 1 29 29 30 18 18 18 32 32 33 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 18 28 28 8 21 22 21 22 22 7 10 10 9 11 11 9 13 13 8 15 15 12 23 23 14 24 24 10 14 14 16 25 25 11 12 12 17 26 26 13 17 17 16 27 27 4 20 20 29 30 31 30 31 31 32 33 34 33 34 34 99.3045 128.9579 113.0154 117.9998 102.9216 111.7925 111.7833 112.012 111.9801 106.4832 109.8557 128.5207 121.6223 108.8612 119.8155 131.3233 110.0354 129.1365 120.8281 108.326 131.1423 120.5317 118.8004 122.6128 118.5867 119.2136 121.6181 119.1682 122.8031 117.6144 119.5798 117.0152 122.8196 120.1652 119.0967 119.9335 120.9573 119.2461 121.0799 119.674 118.1199 118.1311 123.749 118.6299 121.8049 119.5651 123.8906 121.6908 114.4185 106.45 110.112 109.2454 110.322 110.232 110.3985 108.9437 108.9481 113.8383 107.1272 108.767 109.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 18 18 28 28 12 12 28 28 8 8 21 21 22 22 6 6 21 21 22 22 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 23 23 7 7 24 24 4 4 10 10 8 8 25 25 9 9 26 26 2 2 13 13 3 3 3 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 14 14 19 19 19 12 12 12 12 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 11 12 29 30 31 10 14 10 14 3 20 3 20 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 23 12 23 8 15 8 15 14 24 14 24 7 15 7 15 16 25 16 25 17 26 17 26 4 14 4 14 1 12 1 12 1 11 1 11 2 17 2 17 16 27 16 27 15 27 15 27 32 33 34 32 33 91.0306 -90.2441 178.2009 58.6132 -62.786 -3.155 177.4474 174.8949 -4.5028 -1.2462 178.6316 -179.2133 0.6645 0.0695 -179.5189 -120.3192 60.0924 120.4157 -59.1726 -0.017 179.9345 120.2208 -59.8277 -120.2279 59.7237 -0.0964 179.945 179.5253 -0.4333 179.811 -0.1565 0.2657 -179.7018 0.0844 -179.9041 -179.9635 0.048 -0.236 179.6291 179.8161 -0.3187 -0.0392 179.9507 -179.9955 -0.0055 -179.9517 0.0462 -0.0048 179.9932 179.9932 0.0889 0.0058 -179.8985 -178.8351 0.5512 1.1337 -179.48 179.7734 1.0616 -0.095 -178.8068 -0.5129 178.1882 -179.9308 -1.2296 -179.9698 0.0154 0.0322 -179.9826 0.004 -179.9644 179.9097 -0.0587 179.97 -0.0609 -0.0152 179.9539 60.6801 -55.8732 -177.751 -119.2007 124.2459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.2407031999998 AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,2,4,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34SFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s1s11s12;s9;s2s13;s15s16;s3s4;s1;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.382373 0.000000 5.418762 9.878077 0.000000 3.089043 9.552342 2.356624 0.000000 6.055193 4.966308 4.923512 4.997683 0.000000 4.558536 5.946717 4.127619 3.651511 1.514448 0.000000 4.026435 5.540845 5.242121 4.176176 2.406028 1.413147 0.000000 6.346924 3.609973 6.302854 5.991224 1.514412 2.349869 2.323257 0.000000 5.312587 4.116821 6.438257 5.597683 2.405852 2.323163 1.447123 1.412984 0.000000 4.098481 7.319231 2.812750 2.394507 2.605750 1.383871 2.440385 3.711799 3.641446 0.000000 2.737388 6.657023 5.366307 3.724229 3.718127 2.429520 1.384708 3.682246 2.575425 2.839622 0.000000 2.798200 8.192402 3.010993 1.399559 3.835805 2.382255 2.776682 4.671878 4.201933 1.396027 2.439621 0.000000 7.661333 2.365907 7.526802 7.362149 2.605719 3.711835 3.641575 1.383915 2.440331 5.048123 4.950939 6.053620 0.000000 1.793955 7.907698 4.404276 2.445317 4.265073 2.764754 2.388802 4.659853 3.790990 2.436105 1.398321 1.405499 6.013470 0.000000 5.876900 3.653883 7.762692 6.719755 3.718225 3.682431 2.575564 2.429585 1.384998 4.951078 3.258433 5.324346 2.839644 4.633210 0.000000 8.054750 1.340202 8.685052 8.243244 3.835743 4.671941 4.202093 2.382275 2.776798 6.053638 5.324308 6.873382 1.395928 6.567552 2.439725 0.000000 7.274372 2.372295 8.787046 7.966782 4.265060 4.659920 3.791052 2.764765 2.388936 6.013491 4.633112 6.567496 2.436095 5.987842 1.398246 1.405654 0.000000 4.463470 10.229615 1.226728 1.398660 5.393599 4.298749 5.149229 6.619751 6.490003 2.915770 4.952549 2.514897 7.933639 3.774996 7.724556 8.969376 8.878395 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74099 1.22743 0.97694 1.00820 1.06562 0.86388 1.80444 1.79364 1.79956 0.21005 0.21144 0.21089 0.77626 0.64190 0.71309 0.72810 0.40038 0.62282 1.13092 0.86137 1.02405 0.90528 1.13983 1.41255 1.39368 0.32718 0.47917 0.49650 1.13245 0.85924 0.97151 0.84369 1.30456 1.09050 1.01388 0.39581 0.23997 0.37531 1.15911 0.83112 0.82322 0.73877 0.98056 0.99767 1.15943 0.13843 0.14073 0.47852 1.17416 0.81412 0.72270 0.66788 0.86350 0.91935 0.94099 0.17241 0.15501 0.25688 1.17435 0.81361 0.75362 0.42792 0.94001 0.90077 0.75963 -0.10926 -0.17805 0.20795 1.17426 0.81365 0.75393 0.42065 0.92168 0.93236 0.79751 -0.04081 -0.19651 0.21199 1.17435 0.81370 0.75495 0.39564 0.92479 0.91009 0.76705 -0.09471 -0.16507 0.20057 1.17427 0.81367 0.75467 0.41960 0.92641 0.92743 0.79501 -0.05769 -0.15272 0.20999 1.17423 0.81386 0.74391 0.59895 0.93213 0.96207 0.78223 0.11471 0.24520 0.22881 1.17429 0.81391 0.74757 0.51865 0.91842 0.94917 0.78299 0.06706 0.19553 0.22210 1.17431 0.81390 0.76494 0.26675 0.83451 0.95196 0.82090 -0.06036 -0.36238 0.17354 1.17425 0.81401 0.74328 0.57701 0.92894 0.94171 0.80209 0.14644 0.24057 0.24855 1.17426 0.81391 0.72657 0.70511 0.91047 0.86867 0.85265 0.23785 -0.00876 0.26619 1.17431 0.81401 0.74929 0.52910 0.92270 0.94898 0.77435 0.04352 0.16939 0.23750 1.17441 0.81399 0.78107 0.26380 0.71818 0.96285 0.84758 0.01548 -0.09557 0.18460 1.17431 0.81411 0.74825 0.53917 0.94057 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AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,2,4,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34SFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s1s11s12;s9;s2s13;s15s16;s3s4;s1;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.591177 0.000000 5.370655 10.164301 0.000000 3.036691 9.749551 2.351154 0.000000 6.167749 5.059616 5.124430 5.124773 0.000000 4.661405 6.057169 4.264175 3.752047 1.524195 0.000000 4.137654 5.640536 5.353044 4.251937 2.416216 1.427282 0.000000 6.488416 3.687283 6.501061 6.121454 1.523835 2.384113 2.354067 0.000000 5.448707 4.190678 6.600395 5.704631 2.421431 2.359114 1.472807 1.430831 0.000000 4.180467 7.447015 2.910607 2.495787 2.635609 1.401133 2.469288 3.762735 3.694700 0.000000 2.821202 6.782861 5.410056 3.742676 3.750775 2.455772 1.411025 3.740861 2.627662 2.863680 0.000000 2.853985 8.352885 2.994109 1.417435 3.896607 2.432743 2.836270 4.757917 4.287527 1.425157 2.475054 0.000000 7.821397 2.419733 7.764585 7.517139 2.645639 3.768840 3.690193 1.405138 2.466236 5.122421 5.027014 6.161297 0.000000 1.852843 8.049575 4.405705 2.439982 4.317347 2.808579 2.432822 4.734716 3.858935 2.471621 1.409397 1.434893 6.106989 0.000000 6.032893 3.707951 7.940748 6.838319 3.761580 3.746180 2.627712 2.469549 1.413153 5.031796 3.334277 5.435029 2.868835 4.721859 0.000000 8.190961 1.412233 8.898164 8.368346 3.870561 4.716565 4.230367 2.399587 2.778489 6.115877 5.377399 6.964452 1.408935 6.637353 2.426400 0.000000 7.445948 2.419089 9.011443 8.115414 4.337860 4.748321 3.863715 2.830581 2.438535 6.118104 4.726051 6.699887 2.484321 6.095377 1.413422 1.408019 0.000000 4.384376 10.516516 1.267976 1.395359 5.612280 4.465187 5.276640 6.831244 6.661651 3.069568 5.001553 2.538360 8.179045 3.782999 7.903770 9.181435 9.099963 0.000000 1.899426 10.050057 5.848254 3.744474 6.746503 5.315533 4.822354 7.049333 6.040302 4.854128 3.634421 3.653861 8.337736 2.859871 6.568523 8.681162 7.933554 4.913651 0.000000 4.936866 12.012139 2.444109 2.457702 7.136258 5.955473 6.660434 8.332557 8.084827 4.571512 6.195521 3.837422 9.691082 4.856945 9.271081 10.663388 10.515587 1.526970 5.372554 0.000000 6.718527 5.366256 5.118963 5.431917 1.107379 2.191502 3.179599 2.193920 3.186021 3.003232 4.442299 4.320364 3.016959 4.887929 4.456256 4.305177 4.914702 5.752584 7.041117 7.270324 0.000000 6.719197 5.364991 5.140766 5.417374 1.107320 2.191342 3.180093 2.193478 3.185709 2.997855 4.443146 4.315668 3.015849 4.890589 4.455442 4.303890 4.913477 5.746604 7.498984 7.245128 1.774341 0.000000 5.024913 7.987227 2.178468 2.725598 2.951578 2.192031 3.472172 4.330408 4.549906 1.092029 3.955395 2.170935 5.588018 3.453131 5.936791 6.729661 6.912660 2.761446 5.625222 4.276556 3.070894 3.062307 0.000000 2.920231 6.858078 6.439354 4.604346 4.608838 3.460090 2.192951 4.291879 2.962556 3.958207 1.094725 3.459456 5.427031 2.165355 3.188239 5.499767 4.593974 5.931442 3.671614 7.014669 5.320356 5.319334 5.049740 0.000000 8.683037 2.641336 8.013478 8.070229 2.971507 4.346752 4.552849 2.199456 3.474809 5.597536 5.938346 6.779466 1.094006 6.908592 3.962256 2.175092 3.463021 8.577844 9.184712 10.102710 3.094576 3.093413 5.873102 6.430334 0.000000 5.598796 4.590385 8.279582 6.889944 4.610134 4.284180 2.952442 3.468312 2.189505 5.419498 3.177483 5.543943 3.963894 4.579311 1.095073 3.420874 2.174734 8.075986 6.123377 9.347326 5.323920 5.322678 6.418070 2.678794 5.057212 0.000000 8.093484 2.630022 10.043367 9.032571 5.431408 5.789592 4.802903 3.923519 3.443865 7.138528 5.496130 7.626167 3.458537 6.897513 2.196229 2.167583 1.093715 10.074967 8.543999 11.459700 5.991262 5.989740 7.968497 5.180360 4.339411 2.532068 0.000000 2.408600 10.331408 3.246486 1.030565 5.936494 4.483890 4.716458 6.788922 6.188725 3.364362 3.913454 2.052666 8.193812 2.507837 7.187835 8.929151 8.530297 2.087891 3.206493 2.556018 6.307303 6.271792 3.729891 4.585286 8.829672 7.084477 9.376992 0.000000 2.450606 11.036450 6.624578 4.495899 7.835653 6.390555 5.862517 8.114602 7.056705 5.882603 4.608592 4.612914 9.391738 3.824140 7.492945 9.677317 8.858304 5.586252 1.101318 5.782916 8.140908 8.567773 6.616291 4.507647 10.259248 6.951951 9.401727 3.780589 0.000000 2.501278 10.224902 5.125096 3.268942 6.546598 5.150841 4.939055 7.047520 6.219599 4.503908 3.957888 3.375779 8.361120 3.014301 6.928791 8.856409 8.261482 4.245214 1.100481 4.691884 6.698837 7.289133 5.116516 4.258430 9.115848 6.638903 8.963123 2.875783 1.807149 0.000000 2.488816 9.375774 6.435603 4.432662 6.525410 5.199732 4.510873 6.625960 5.545446 5.015986 3.385216 4.016431 7.827930 3.040736 5.915756 8.047066 7.232646 5.640452 1.099714 6.279468 6.800912 7.382118 5.879464 3.240002 8.717692 5.419419 7.775011 4.062005 1.805532 1.806673 0.000000 5.657577 12.466326 2.767865 3.171998 7.552478 6.457757 7.233727 8.796975 8.625266 5.080086 6.838871 4.477168 10.126733 5.539011 9.836338 11.140516 11.048889 2.155210 6.321390 1.103982 7.738995 7.504052 4.675270 7.674294 10.484026 9.950064 12.007743 3.304066 6.712970 5.718248 7.234633 0.000000 5.665359 12.543800 2.738533 3.202850 7.619690 6.517043 7.290487 8.866687 8.689613 5.133311 6.883782 4.515573 10.200919 5.569449 9.900953 11.214833 11.118986 2.154922 5.775428 1.103517 7.601261 7.777584 4.730054 7.718043 10.560286 10.009854 12.077846 3.358325 6.150034 4.944374 6.658038 1.775969 0.000000 4.372973 12.312203 3.365133 2.563578 7.612423 6.298974 6.786266 8.676865 8.250092 4.982163 6.100521 3.970545 10.067276 4.701009 9.330393 10.930427 10.641343 2.216188 4.806875 1.103535 7.830505 7.800786 4.910465 6.786869 10.578736 9.276831 11.525781 2.204051 5.050229 4.242814 5.807902 1.794564 1.796848 0.000000 0.6254634 0.1458634 0.1209507 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9874 LenP2D= 31490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.41D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.47583284572 -1244.45793410355 0.017898742167 -1244.72424012504 -0.266306021489 -1244.70631877481 0.017921350234 -1244.83388887843 -0.127570103621 -1244.84676016990 -0.012871291476 -1244.84796732245 -0.001207152545 -1244.84816187246 -0.000194550006 -1244.84818118075 -0.000019308290 -1244.84834914809 -0.000167967345 -1244.84834904428 0.000000103809 -1244.84834949208 -0.000000447794 -1244.84834963059 -0.000000138516 -1244.84834967270 -0.000000042110 -1244.84834967535 -0.000000002652 -1244.84834967553 -0.000000000179 -1244.84834967559 -0.000000000055 -1244.84834967554 0.000000000043 -1244.84834968 18 1.240999993577e+03 -6.041194213036e+03 1.995984897592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.73073211e-01 1.21473041e+00 4.26182463e-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 16 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027770791 0.002063050 -0.026549911 -0.049404828 -0.012130029 0.002340080 -0.029444999 -0.045342632 0.005832351 0.004573022 0.001116496 -0.000544293 -0.000715154 0.013021061 -0.001740574 -0.003043250 -0.002336380 0.000518702 -0.005128693 -0.004799250 0.001737729 0.005477701 -0.006588707 0.000744299 0.005300073 -0.003578887 0.000247014 -0.028150883 -0.012142289 0.001354314 -0.000777644 0.002137305 -0.001428298 0.015866530 -0.012900144 0.000967415 -0.005625737 -0.010759752 0.001406918 -0.007871214 0.008968564 0.001586755 -0.007740502 0.007321932 -0.000651677 0.043147227 0.018939339 -0.003151568 -0.013382992 0.006959613 -0.000579373 0.025992273 0.038424382 -0.004932997 -0.006524599 0.009098963 0.019836195 0.006181506 0.000416871 0.000394390 0.000821723 -0.009297190 0.003659975 0.000684824 -0.009932271 -0.001357827 0.014270349 -0.003762912 0.000140335 0.000650379 0.006600208 -0.001600320 -0.003465851 -0.006739232 0.000873276 0.000982502 0.006685798 -0.000935135 -0.005934755 0.002496308 -0.000218665 0.004896616 0.006127098 0.000270941 0.004535324 0.003678494 -0.002214990 -0.000370605 -0.002034404 0.005203374 -0.005150680 0.001891478 0.000278549 0.005346528 0.004071284 -0.005549266 0.000726837 -0.003223615 0.000304038 0.005508182 0.005549449 0.003758245 0.049404828 0.012252770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.87155477687 -1244.87156877298 -0.000013996107 -1244.87156876977 0.000000003212 -1244.87156878050 -0.000000010727 -1244.87156878451 -0.000000004012 -1244.87156878490 -0.000000000396 -1244.87156878490 0.000000000003 -1244.87156878496 -0.000000000058 -1244.87156878 8 1.239643403157e+03 -5.991527852054e+03 1.971942190779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 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 V V -88.101163 -24.271777 -18.741639 -14.046135 -10.013706 -9.991235 -9.968129 -9.947482 -9.932491 -9.928698 -9.924184 -9.922605 -9.921902 -9.921882 -9.920666 -9.920536 -9.920437 -9.918862 -9.909466 -9.909175 -7.701910 -5.725184 -5.720440 -5.710891 -1.099273 -0.955445 -0.871115 -0.820759 -0.784207 -0.752277 -0.720836 -0.710017 -0.688337 -0.682136 -0.650700 -0.642490 -0.598877 -0.593408 -0.561093 -0.542486 -0.532473 -0.520706 -0.484504 -0.474343 -0.450453 -0.442059 -0.433688 -0.414192 -0.409642 -0.408371 -0.406572 -0.401644 -0.393533 -0.392051 -0.386539 -0.384358 -0.373855 -0.368959 -0.358048 -0.353886 -0.347706 -0.340317 -0.332845 -0.328012 -0.317074 -0.310511 -0.303103 -0.293815 -0.278744 -0.240246 -0.235170 -0.231281 -0.218978 -0.208321 -0.190171 -0.073568 -0.062317 -0.046201 -0.031721 -0.003293 0.007661 0.012873 0.046248 0.056363 0.073324 0.088233 0.095964 0.098733 0.103280 0.111459 0.122935 0.125819 0.127086 0.138387 0.144314 0.148209 0.150338 0.158364 0.162434 0.167326 0.170123 0.186071 0.192527 0.203610 0.210855 0.211820 0.218324 0.226921 0.228687 0.232550 0.244930 0.251588 0.255162 0.257401 0.266269 0.266927 0.272742 0.276929 0.284477 0.299093 0.301544 0.303676 0.317932 0.322467 0.331769 0.335311 0.343446 0.344799 0.348420 0.360151 0.368021 0.374208 0.381180 0.383027 0.390093 0.394010 0.399961 0.402286 0.410923 0.416848 0.424606 0.433185 0.435954 0.443993 0.466812 0.477604 0.479981 0.492630 0.493153 0.508323 0.517983 0.521270 0.528271 0.536644 0.541726 0.573811 0.585458 0.590573 0.603936 0.607442 0.631669 0.639148 0.645949 0.653115 0.668924 0.708393 0.719424 0.726703 0.744559 0.767470 0.773910 0.791126 0.818697 0.841141 0.849847 0.862318 0.874742 0.898373 0.907667 0.922575 0.927467 0.946139 0.954887 0.962709 0.967545 0.991610 1.012372 1.017427 1.034609 1.046064 1.050403 1.066738 1.073484 1.095556 1.111213 1.112669 1.137907 1.159518 1.173764 1.180219 1.191608 1.213688 1.226816 1.234699 1.300530 1.370260 1.387864 1.428676 1.442030 1.481065 1.688938 1.933021 5.131014 5.186206 5.188699 7.499352 22.262437 22.405301 22.424406 22.507704 22.532541 22.560662 22.602956 22.609582 22.610474 22.650656 22.664504 22.699839 22.729886 22.751261 22.783376 22.818674 31.495354 41.541023 52.992579 191.756664 121.096134 37.167983 29.117486 22.044207 15.958741 15.957638 15.956243 15.954993 15.956907 15.953338 15.952668 15.952070 15.953342 15.955138 15.954771 15.952077 15.953386 15.955466 15.952638 15.955123 18.393248 17.453826 17.461108 17.472989 3.672485 2.445899 2.086016 1.494148 1.609882 1.686815 1.713711 1.612776 1.625601 1.626866 1.727993 1.548094 1.635731 1.831641 1.547574 1.566085 1.864598 1.547552 1.565550 1.487130 1.975999 1.588651 1.536651 1.012745 1.143657 1.215831 1.507472 1.261576 1.217967 1.042116 2.116681 1.307301 1.343039 1.403682 1.306665 1.726935 2.037367 1.583788 2.133230 1.394516 1.611592 1.503223 2.064442 1.763490 1.670150 1.204928 1.656490 1.229506 1.924267 2.361079 1.598999 1.659610 1.399706 1.518279 1.905726 1.887048 2.227067 1.925894 2.403615 1.257026 1.738143 1.262977 1.312033 1.227596 1.264251 1.328251 1.172251 1.553979 1.357849 1.281604 1.234948 1.242943 1.140268 1.177327 1.498221 1.291998 1.454090 1.451357 1.366714 1.409076 1.135995 1.687418 1.588210 1.462015 1.745576 1.646536 1.487819 1.481767 1.447755 1.365690 1.366056 1.570611 1.569741 1.232907 1.711139 1.558326 1.362737 1.434773 1.717662 1.432582 1.752179 1.517140 1.683430 1.730681 1.717030 1.578655 1.913341 2.012950 1.697973 2.133573 1.790301 1.930937 2.608822 1.737724 2.264206 2.376167 1.730735 2.126965 2.502860 2.324096 1.525346 1.802837 2.623591 1.718331 2.477564 2.350732 1.871583 2.188547 2.199501 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74105 1.22734 0.97818 1.00733 1.07017 0.89158 1.80475 1.79738 1.79293 0.21016 0.21137 0.21215 0.77738 0.68200 0.62395 0.74554 0.56389 0.50641 1.13099 0.86133 1.02554 0.91657 1.11780 1.40290 1.39558 0.35823 0.49003 0.50933 1.13251 0.85921 0.97215 0.86367 1.28977 1.06609 1.02425 0.41532 0.25784 0.37893 1.15916 0.83107 0.82636 0.74265 0.96991 1.01102 1.13720 0.14760 0.15979 0.46192 1.17420 0.81413 0.72030 0.69310 0.85503 0.91443 0.93455 0.18485 0.15688 0.24463 1.17439 0.81369 0.75294 0.45215 0.92908 0.89478 0.75906 -0.13426 -0.17421 0.20563 1.17432 0.81372 0.75150 0.45442 0.90696 0.91860 0.79510 -0.05222 -0.18446 0.20960 1.17439 0.81375 0.75340 0.43170 0.91438 0.90062 0.76441 -0.09125 -0.16604 0.20172 1.17433 0.81374 0.75145 0.46591 0.91092 0.91304 0.79098 -0.06067 -0.15096 0.21075 1.17429 0.81391 0.74325 0.61525 0.91968 0.94284 0.77986 0.11554 0.23822 0.23039 1.17435 0.81394 0.74876 0.54703 0.90879 0.94196 0.77071 0.09038 0.17950 0.22813 1.17438 0.81397 0.76257 0.32198 0.82086 0.93617 0.81054 -0.06965 -0.37166 0.18436 1.17429 0.81404 0.74330 0.59115 0.91531 0.93486 0.79868 0.13983 0.22636 0.24735 1.17438 0.81391 0.72708 0.70458 0.89747 0.84113 0.83889 0.24648 0.02531 0.26470 1.17436 0.81404 0.74906 0.54902 0.90940 0.93840 0.77022 0.04106 0.16912 0.24027 1.17454 0.81397 0.78118 0.32184 0.69042 0.94750 0.84245 0.00694 -0.11497 0.18912 1.17434 0.81413 0.74900 0.54998 0.93593 0.90475 0.78958 0.11835 0.10259 0.25052 1.17458 0.81416 0.79394 0.24743 0.90518 0.82975 0.73376 0.06416 0.06590 0.15705 1.17430 0.81436 0.72383 0.81257 0.95361 0.93491 0.79156 0.25249 0.23514 0.14070 1.17419 0.81431 0.72624 0.71899 0.86655 0.93232 0.93898 0.15407 0.21697 0.24087 0.50426 0.24228 0.50424 0.24149 0.50325 0.17188 0.51383 0.22268 0.51006 0.21969 0.51538 0.24058 0.50967 0.23573 0.48226 0.21000 0.50633 0.23629 0.50725 0.22541 0.50722 0.21740 0.50350 0.23908 0.50380 0.24030 0.51087 0.26816 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 S F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.156441 -0.208288 -0.259755 -0.446680 -0.692104 0.326758 0.212455 0.302911 0.180509 -0.573239 -0.403571 0.616475 -0.585170 -0.533921 -0.354939 0.347000 -0.389176 0.214095 -0.833455 -0.783494 0.253464 0.254273 0.324872 0.263489 0.270255 0.244039 0.254601 0.307744 0.257389 0.267346 0.275379 0.257421 0.255908 0.220967 0.00000 1.09045509e+00 1.16529812e+00 3.35320327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7717 2.9619 0.8523 4.1450 -123.9693 -118.4721 -125.8208 8.0432 1.9786 4.8556 -1.2152 4.2819 -3.0667 8.0432 1.9786 4.8556 149.0502 -50.8453 15.0221 -70.7632 42.5807 0.4539 -18.5213 -29.9841 16.7692 27.3896 -8557.6823 -2128.1691 -280.5639 -414.9811 -26.0178 -128.5463 103.4702 -45.3064 40.2042 -1739.5141 -1456.0039 -410.4159 59.2216 18.0093 -96.6938 0 -1244.8715688 4.212E-9 6.949E-6 -0.9034755,3.1835209,-2.2800454,5.9798973,1.4710296,3.6099911 C01 [X(C16H14F1N1O1S1)] 1.0904551 1.1652981 0.3353203 @ -0.000000731 -0.000005824 -0.000000450 -0.000018773 -0.000008597 -0.000000302 0.000001167 0.000022655 -0.000007366 -0.000007163 0.000014927 -0.000004927 0.000000904 -0.000004765 0.000004603 0.000006112 -0.000006815 -0.000001595 -0.000000334 0.000014741 -0.000001979 0.000003788 -0.000003452 -0.000004342 -0.000005441 -0.000003933 -0.000000682 0.000000601 -0.000001970 -0.000005643 -0.000009654 -0.000005699 0.000002030 -0.000002191 0.000019949 0.000002631 -0.000003209 -0.000001574 -0.000000378 0.000012681 -0.000009881 0.000005070 0.000004006 -0.000001552 0.000003334 0.000027341 0.000005026 -0.000001757 -0.000006644 -0.000000956 -0.000000195 0.000000520 -0.000032350 0.000004625 -0.000000214 0.000000237 0.000008992 0.000000840 0.000004721 0.000008000 0.000000486 -0.000001543 -0.000002988 0.000001401 0.000001488 -0.000004806 -0.000002499 -0.000001304 -0.000000955 0.000000353 0.000001065 0.000001020 0.000000510 -0.000002390 -0.000002990 -0.000000922 -0.000000561 0.000001133 -0.000000348 -0.000002344 0.000001272 0.000000988 0.000000015 0.000001446 -0.000002243 0.000000805 0.000002313 -0.000001274 -0.000000407 0.000000380 -0.000002366 0.000000134 0.000003857 0.000003267 0.000002646 -0.000003256 0.000001252 0.000003313 -0.000003796 -0.000002210 0.000004193 -0.000002297 273.2407031999998 AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,2,4,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34SFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s1s11s12;s9;s2s13;s15s16;s3s4;s1;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000097262 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14FNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.2407031999998 0 1 AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,2,4,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34SFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s1s11s12;s9;s2s13;s15s16;s3s4;s1;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29571.inp" -scrdir="/scratch/" chk=000097262-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 000097262 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 32 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000033 0.074178 0.019478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.544666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.0707013247 236 548 236 75 75 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 34 34 34 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 0 273.2407031999998 AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,2,4,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34SFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s1s11s12;s9;s2s13;s15s16;s3s4;s1;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.591177 0.000000 5.370655 10.164301 0.000000 3.036691 9.749551 2.351154 0.000000 6.167749 5.059616 5.124430 5.124772 0.000000 4.661405 6.057170 4.264175 3.752046 1.524195 0.000000 4.137654 5.640537 5.353044 4.251936 2.416216 1.427282 0.000000 6.488415 3.687284 6.501061 6.121454 1.523835 2.384114 2.354067 0.000000 5.448706 4.190679 6.600395 5.704631 2.421431 2.359114 1.472807 1.430831 0.000000 4.180467 7.447015 2.910607 2.495787 2.635609 1.401133 2.469287 3.762735 3.694699 0.000000 2.821202 6.782862 5.410056 3.742676 3.750775 2.455772 1.411026 3.740861 2.627663 2.863680 0.000000 2.853985 8.352885 2.994109 1.417435 3.896607 2.432743 2.836270 4.757916 4.287527 1.425157 2.475053 0.000000 7.821397 2.419734 7.764586 7.517139 2.645639 3.768841 3.690193 1.405138 2.466236 5.122421 5.027014 6.161298 0.000000 1.852843 8.049575 4.405705 2.439983 4.317347 2.808578 2.432821 4.734716 3.858935 2.471621 1.409396 1.434893 6.106988 0.000000 6.032893 3.707952 7.940748 6.838318 3.761580 3.746180 2.627712 2.469549 1.413153 5.031796 3.334277 5.435028 2.868836 4.721858 0.000000 8.190960 1.412234 8.898165 8.368346 3.870562 4.716565 4.230367 2.399588 2.778489 6.115877 5.377400 6.964452 1.408935 6.637352 2.426400 0.000000 7.445948 2.419089 9.011444 8.115414 4.337860 4.748321 3.863716 2.830581 2.438535 6.118104 4.726051 6.699887 2.484321 6.095377 1.413422 1.408019 0.000000 4.384376 10.516517 1.267977 1.395359 5.612279 4.465187 5.276640 6.831243 6.661651 3.069568 5.001553 2.538360 8.179045 3.782999 7.903770 9.181435 9.099963 0.000000 1.899425 10.050057 5.848254 3.744473 6.746503 5.315533 4.822354 7.049333 6.040302 4.854128 3.634420 3.653860 8.337736 2.859871 6.568523 8.681162 7.933555 4.913650 0.000000 4.936867 12.012139 2.444109 2.457702 7.136258 5.955473 6.660433 8.332557 8.084827 4.571512 6.195521 3.837422 9.691081 4.856945 9.271081 10.663388 10.515587 1.526970 5.372554 0.000000 6.718527 5.366257 5.118962 5.431917 1.107379 2.191502 3.179599 2.193920 3.186021 3.003232 4.442299 4.320364 3.016960 4.887928 4.456256 4.305178 4.914702 5.752584 7.041117 7.270323 0.000000 6.719197 5.364991 5.140766 5.417374 1.107319 2.191342 3.180093 2.193477 3.185708 2.997855 4.443146 4.315668 3.015849 4.890589 4.455442 4.303891 4.913477 5.746604 7.498984 7.245127 1.774340 0.000000 5.024913 7.987227 2.178468 2.725598 2.951578 2.192031 3.472172 4.330408 4.549906 1.092029 3.955395 2.170934 5.588018 3.453131 5.936791 6.729661 6.912660 2.761445 5.625222 4.276556 3.070894 3.062307 0.000000 2.920230 6.858078 6.439354 4.604345 4.608838 3.460089 2.192951 4.291878 2.962556 3.958206 1.094724 3.459455 5.427032 2.165354 3.188240 5.499767 4.593974 5.931441 3.671614 7.014668 5.320356 5.319334 5.049739 0.000000 8.683036 2.641336 8.013478 8.070228 2.971506 4.346752 4.552849 2.199455 3.474809 5.597536 5.938345 6.779465 1.094006 6.908591 3.962255 2.175092 3.463020 8.577844 9.184711 10.102709 3.094576 3.093412 5.873101 6.430333 0.000000 5.598796 4.590386 8.279583 6.889944 4.610135 4.284181 2.952443 3.468312 2.189505 5.419498 3.177483 5.543943 3.963895 4.579310 1.095073 3.420874 2.174734 8.075986 6.123377 9.347326 5.323921 5.322678 6.418071 2.678794 5.057211 0.000000 8.093484 2.630022 10.043368 9.032571 5.431408 5.789592 4.802904 3.923519 3.443865 7.138528 5.496130 7.626167 3.458537 6.897513 2.196229 2.167582 1.093715 10.074967 8.544000 11.459700 5.991263 5.989739 7.968497 5.180360 4.339411 2.532068 0.000000 2.408601 10.331408 3.246486 1.030565 5.936494 4.483890 4.716458 6.788922 6.188725 3.364362 3.913454 2.052667 8.193812 2.507838 7.187835 8.929151 8.530297 2.087891 3.206492 2.556018 6.307303 6.271792 3.729891 4.585286 8.829671 7.084477 9.376993 0.000000 2.450606 11.036451 6.624579 4.495900 7.835653 6.390556 5.862518 8.114603 7.056705 5.882603 4.608592 4.612915 9.391739 3.824141 7.492946 9.677318 8.858304 5.586252 1.101318 5.782917 8.140908 8.567774 6.616291 4.507647 10.259248 6.951952 9.401728 3.780590 0.000000 2.501277 10.224903 5.125096 3.268941 6.546598 5.150841 4.939055 7.047520 6.219599 4.503908 3.957887 3.375778 8.361120 3.014301 6.928791 8.856410 8.261482 4.245213 1.100481 4.691884 6.698837 7.289132 5.116515 4.258429 9.115847 6.638904 8.963123 2.875783 1.807149 0.000000 2.488815 9.375774 6.435603 4.432662 6.525410 5.199731 4.510873 6.625959 5.545446 5.015985 3.385215 4.016431 7.827929 3.040736 5.915756 8.047066 7.232645 5.640452 1.099715 6.279468 6.800912 7.382118 5.879464 3.240002 8.717691 5.419418 7.775011 4.062006 1.805533 1.806673 0.000000 5.657578 12.466326 2.767864 3.171998 7.552477 6.457757 7.233726 8.796975 8.625266 5.080086 6.838871 4.477169 10.126733 5.539011 9.836338 11.140516 11.048889 2.155210 6.321389 1.103982 7.738995 7.504052 4.675269 7.674294 10.484026 9.950064 12.007743 3.304066 6.712971 5.718247 7.234633 0.000000 5.665359 12.543801 2.738533 3.202850 7.619690 6.517043 7.290487 8.866687 8.689612 5.133311 6.883782 4.515573 10.200919 5.569449 9.900953 11.214833 11.118986 2.154922 5.775428 1.103517 7.601261 7.777584 4.730053 7.718042 10.560285 10.009854 12.077847 3.358325 6.150034 4.944373 6.658038 1.775969 0.000000 4.372974 12.312204 3.365132 2.563578 7.612423 6.298974 6.786266 8.676865 8.250091 4.982163 6.100521 3.970546 10.067277 4.701009 9.330393 10.930428 10.641343 2.216188 4.806874 1.103535 7.830504 7.800786 4.910465 6.786869 10.578735 9.276831 11.525781 2.204051 5.050230 4.242814 5.807902 1.794564 1.796848 0.000000 C16H14FNOS 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 0 273.2407031999998 AuxInfo=1/0/N:20,19,17,15,5,13,10,11,18,8,6,16,9,7,12,14,2,4,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34SFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s1s11s12;s9;s2s13;s15s16;s3s4;s1;s18;s5;s5;s10;s11;s13;s15;s17;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6254634 0.1458634 0.1209507 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= 11628 NPrTT= 59114 LenC2= 9874 LenP2D= 31490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.41D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.52202561822 -1244.44943491638 0.072590701833 -1244.73265886571 -0.283223949330 -1244.76933264349 -0.036673777780 -1244.86612797703 -0.096795333535 -1244.87034868116 -0.004220704130 -1244.87127848546 -0.000929804302 -1244.87144371326 -0.000165227803 -1244.87146175790 -0.000018044639 -1244.87156156795 -0.000099810049 -1244.87156137271 0.000000195238 -1244.87156180456 -0.000000431848 -1244.87156187886 -0.000000074295 -1244.87156191147 -0.000000032609 -1244.87156191445 -0.000000002987 -1244.87156191468 -0.000000000222 -1244.87156191469 -0.000000000014 -1244.87156191469 -0.000000000002 -1244.87156191 18 1.239643440103e+03 -5.991527930724e+03 1.971942227382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 8.55D+02 2.38D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.57D+02 2.31D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 9.32D-01 7.41D-02. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.63D-04 1.94D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.61D-07 3.35D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.67D-11 2.87D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.89D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.570 -5.087 215.130 1.343 -4.471 102.957 602.289 -13.186 457.283 -2.812 -28.145 172.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2660.600S 2017-06-28T14:55:14.000+02:00 -88.10116 -24.27178 -18.74164 -14.04613 -10.01371 -9.99124 -9.96813 -9.94748 -9.93249 -9.92870 -9.92418 -9.92261 -9.92190 -9.92188 -9.92067 -9.92053 -9.92044 -9.91886 -9.90946 -9.90917 -7.70191 -5.72518 -5.72044 -5.71089 -1.09927 -0.95545 -0.87111 -0.82076 -0.78421 -0.75228 -0.72084 -0.71002 -0.68834 -0.68214 -0.65070 -0.64249 -0.59888 -0.59341 -0.56109 -0.54249 -0.53247 -0.52071 -0.48450 -0.47434 -0.45045 -0.44206 -0.43369 -0.41419 -0.40964 -0.40837 -0.40657 -0.40164 -0.39353 -0.39205 -0.38654 -0.38436 -0.37385 -0.36896 -0.35805 -0.35389 -0.34771 -0.34032 -0.33284 -0.32801 -0.31708 -0.31051 -0.30310 -0.29382 -0.27875 -0.24024 -0.23517 -0.23128 -0.21898 -0.20832 -0.19017 -0.07357 -0.06232 -0.04620 -0.03172 -0.00329 0.00766 0.01287 0.04624 0.05636 0.07332 0.08824 0.09596 0.09873 0.10328 0.11146 0.12294 0.12582 0.12709 0.13839 0.14431 0.14821 0.15034 0.15837 0.16243 0.16733 0.17012 0.18607 0.19253 0.20361 0.21086 0.21182 0.21833 0.22692 0.22869 0.23256 0.24493 0.25160 0.25515 0.25741 0.26627 0.26692 0.27272 0.27691 0.28448 0.29909 0.30154 0.30367 0.31793 0.32246 0.33177 0.33530 0.34343 0.34480 0.34841 0.36015 0.36803 0.37422 0.38121 0.38303 0.39009 0.39398 0.39995 0.40228 0.41092 0.41685 0.42462 0.43318 0.43595 0.44399 0.46680 0.47762 0.47998 0.49261 0.49314 0.50831 0.51799 0.52128 0.52827 0.53664 0.54171 0.57381 0.58546 0.59058 0.60396 0.60744 0.63168 0.63916 0.64596 0.65312 0.66893 0.70841 0.71942 0.72671 0.74456 0.76747 0.77391 0.79113 0.81869 0.84114 0.84984 0.86232 0.87473 0.89838 0.90767 0.92258 0.92746 0.94613 0.95489 0.96271 0.96755 0.99161 1.01237 1.01743 1.03462 1.04607 1.05041 1.06675 1.07348 1.09556 1.11124 1.11267 1.13790 1.15954 1.17379 1.18022 1.19161 1.21369 1.22681 1.23472 1.30052 1.37026 1.38787 1.42867 1.44203 1.48106 1.68893 1.93301 5.13101 5.18619 5.18868 7.49935 22.26244 22.40530 22.42441 22.50770 22.53254 22.56066 22.60296 22.60958 22.61048 22.65066 22.66450 22.69984 22.72989 22.75126 22.78338 22.81867 31.49535 41.54102 52.99258 191.75666 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 S F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.156484 -0.208276 -0.259724 -0.446624 -0.692071 0.326705 0.212485 0.302999 0.180512 -0.573093 -0.403593 0.616609 -0.585194 -0.534217 -0.355006 0.347023 -0.389196 0.214045 -0.833409 -0.783510 0.253454 0.254274 0.324807 0.263481 0.270269 0.244053 0.254605 0.307729 0.257378 0.267349 0.275363 0.257415 0.255902 0.220970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F O N C C C C C C C C C C C C C C C C 0.156484 -0.208276 -0.259724 -0.138895 -0.184342 0.326705 0.212485 0.302999 0.180512 -0.248286 -0.140113 0.616609 -0.314925 -0.534217 -0.110953 0.347023 -0.134590 0.214045 -0.033320 -0.049223 0.00000 1.19106523e+00 1.05230037e+00 3.66196477e-01 3.50570487e+02 -5.08739849e+00 2.15130328e+02 1.34262619e+00 -4.47079421e+00 1.02956669e+02 -5.2931 -2.0327 -0.0016 -0.0010 -0.0008 3.7611 37.2368 40.1281 49.0456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2219 40.1241 49.0352 61.9467 77.0627 93.1149 104.1379 133.1543 146.9456 154.4898 192.8687 214.2944 225.3377 266.6140 270.8952 298.8004 325.9069 364.6303 401.8621 410.2262 440.7080 454.0953 460.6835 510.1958 540.0135 547.6178 572.3103 591.6192 623.7163 632.6577 645.7609 676.9318 714.5339 729.0367 758.0382 758.6180 782.4546 798.3131 821.4855 864.3962 901.5770 918.2551 920.7020 927.6871 945.6694 959.7215 968.9198 977.5038 986.5983 1005.5542 1016.7966 1040.8851 1095.6719 1127.2057 1135.9724 1143.1517 1185.8151 1200.6476 1220.8397 1232.0024 1247.4529 1274.1627 1308.3075 1341.3307 1357.6916 1379.4877 1388.4694 1423.8311 1424.2704 1437.1862 1443.0490 1449.7756 1450.7940 1459.5401 1467.8714 1489.4516 1497.2607 1577.7398 1596.3602 1616.4815 1621.0048 1623.5039 2988.6537 2996.1532 3012.6547 3033.7004 3095.9594 3100.9198 3136.8110 3141.2674 3141.6256 3146.2458 3163.0000 3176.1631 3177.0039 3389.7041 3.4529 2.8116 1.4349 4.0594 3.4415 5.5700 5.0028 1.1920 3.6344 4.4264 6.1998 2.9433 8.7361 3.7407 4.8993 7.2927 5.0102 7.7242 5.5071 3.8697 3.4552 5.2804 3.5124 5.4747 3.2162 4.4739 5.4503 3.3988 5.6045 6.7896 3.9425 6.9139 6.3084 3.8291 4.8631 2.9201 4.7902 1.3031 1.4586 1.4572 1.4852 3.5694 1.6236 4.9218 1.3694 3.1566 1.1778 1.8087 1.2772 1.9710 4.7812 1.6326 1.8096 1.5286 1.1513 1.9888 2.6592 1.7397 3.9139 1.7352 1.8005 1.4676 3.6225 1.1724 4.5645 5.2005 1.2192 6.2296 1.1627 4.8619 1.0561 1.1189 2.3727 1.0568 1.1106 4.3322 2.4586 6.3045 7.6347 4.6592 8.0110 7.6091 1.0611 1.0359 1.0279 1.0992 1.0982 1.1007 1.1049 1.0903 1.1053 1.0922 1.0933 1.0935 1.0957 1.0768 0.0028 0.0027 0.0020 0.0092 0.0120 0.0285 0.0320 0.0125 0.0462 0.0622 0.1359 0.0796 0.2614 0.1567 0.2118 0.3836 0.3135 0.6051 0.5240 0.3837 0.3954 0.6415 0.4392 0.8396 0.5526 0.7905 1.0518 0.7009 1.2846 1.6011 0.9687 1.8666 1.8976 1.1991 1.6464 0.9901 1.7279 0.4893 0.5799 0.6415 0.7113 1.7733 0.8109 2.4956 0.7215 1.7130 0.6515 1.0182 0.7325 1.1742 2.9124 1.0421 1.2799 1.1444 0.8753 1.5312 2.2031 1.4776 3.4370 1.5518 1.6507 1.4038 3.6532 1.2427 4.9573 5.8308 1.3848 7.4409 1.3896 5.9167 1.2957 1.3856 2.9424 1.3264 1.4099 5.6626 3.2473 9.2463 11.4632 7.1731 12.4024 11.8165 5.5842 5.4789 5.4965 5.9604 6.2021 6.2357 6.4057 6.3391 6.4276 6.3699 6.4442 6.4993 6.5161 7.2899 1.0137 1.8862 1.8838 0.5926 5.7796 2.0744 0.9730 0.6581 0.7043 5.8649 0.9771 5.2135 0.5066 1.7394 1.9258 0.6102 1.6930 2.0654 13.3979 2.6489 2.9737 9.6612 12.5147 2.3310 1.9599 5.0171 7.7487 0.0861 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