Gaussian 09 GINC-KIMIK2100 CBGUSER 000131552 EM64L-G09RevD.01 16-Jul-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 309.1473159999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:30FFFFFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4731.inp" -scrdir="/scratch/" chk=000131552.chk nprocshared=8 mem=21GB #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 000131552 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 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 18 18 20 20 21 21 22 13 15 16 8 8 19 30 19 14 10 11 13 12 23 24 15 19 17 18 14 16 16 20 25 21 26 22 27 22 28 29 1.3418 1.3407 1.3407 1.4313 1.4312 1.3603 0.9811 1.2338 1.4107 1.494 1.3948 1.3949 1.5144 1.0981 1.0982 1.395 1.4569 1.3836 1.3836 1.395 1.3947 1.3948 1.395 1.0851 1.395 1.086 1.3947 1.0861 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 5 10 10 11 9 9 9 12 12 23 9 9 15 10 10 17 1 1 9 8 8 13 2 2 11 3 3 14 12 12 20 12 12 21 6 6 7 17 17 22 18 18 22 20 20 21 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 30 5 14 14 11 13 13 12 23 24 23 24 24 15 19 19 17 18 18 9 14 14 13 16 16 11 16 16 14 15 15 20 25 25 21 26 26 7 11 11 22 27 27 22 28 28 21 29 29 111.8251 119.6521 108.2662 108.2703 120.9403 119.0588 120.0009 113.8344 109.016 110.9223 110.7364 107.4819 104.4385 119.9949 120.9736 119.0315 119.1854 119.1841 121.6305 119.9805 120.0208 119.9987 120.0207 119.9806 119.9987 120.5371 119.4603 120.0026 120.4975 119.4982 120.0043 119.1895 122.3681 118.434 119.1849 121.4261 119.3891 122.2999 112.3716 125.3285 119.9898 120.0194 119.9903 119.9904 120.0059 120.0037 120.015 119.9957 119.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 4 4 5 5 11 11 11 13 13 13 10 10 13 13 10 10 11 11 9 9 23 23 24 24 9 9 19 19 9 9 15 15 10 10 18 18 10 10 17 17 1 1 9 9 8 8 13 13 2 2 11 11 12 12 25 25 12 12 26 26 17 17 27 27 18 18 28 28 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 14 14 14 14 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 11 13 16 13 16 12 23 24 12 23 24 15 19 15 19 1 14 1 14 17 18 17 18 17 18 2 16 2 16 6 7 6 7 20 25 20 25 21 26 21 26 8 16 8 16 3 15 3 15 3 14 3 14 22 27 22 27 22 28 22 28 21 29 21 29 20 29 20 29 0.1187 -179.8114 29.9905 -149.9948 161.1085 -18.8768 75.0038 -49.168 -163.6313 -105.1042 130.724 16.2607 179.8977 -0.0957 0.0067 -179.9867 0.0259 -179.8881 179.919 0.005 45.0013 -134.9771 168.2406 -11.7378 -78.2586 101.763 179.97 -0.0109 -0.0366 179.9826 89.9402 -89.9874 -90.0532 90.0192 -179.9796 1.0951 -0.0017 -178.9271 179.9832 -0.0374 0.0054 179.9847 0.0883 -179.9264 -179.9977 -0.0124 0.0615 179.9935 -179.9238 0.0082 -0.0449 -179.9776 179.9361 0.0035 0.0032 -179.7597 178.9711 -0.7919 -0.0105 179.9957 -179.9903 0.0159 -0.0085 -179.9393 179.7545 -0.1763 0.0122 179.943 -179.9941 -0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9561 LenP2D= 31316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00544 0.00698 0.00983 0.01610 0.01650 0.01892 0.02012 0.02077 0.02151 0.02156 0.02157 0.02158 0.02161 0.02171 0.02185 0.02209 0.02221 0.02238 0.02268 0.02289 0.02381 0.02816 0.04926 0.05545 0.06415 0.10312 0.13515 0.13914 0.15631 0.15982 0.15999 0.16001 0.16016 0.16027 0.17439 0.21212 0.21993 0.22036 0.22349 0.23326 0.23908 0.24552 0.24919 0.24999 0.25016 0.25227 0.25341 0.25793 0.26039 0.26884 0.28805 0.30240 0.31326 0.32857 0.33822 0.34028 0.35240 0.35261 0.35271 0.35283 0.35362 0.36391 0.37869 0.39698 0.42051 0.42373 0.43091 0.43435 0.46357 0.46466 0.46571 0.46732 0.47897 0.48189 0.48411 0.50607 0.52102 0.52605 0.53281 0.56495 0.57375 0.61207 0.87386 RFO step: Lambda=-6.16583666D-07. 1 2 3 0.00182017 0.00000145 0.00000000 0.00000087 0.00000007 0.00000007 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 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 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 2.64144 2.62812 2.61012 2.84483 2.84369 2.63857 1.88295 2.35290 2.77746 2.87906 2.69242 2.66737 2.89305 2.08717 2.08716 2.66739 2.84640 2.67991 2.67785 2.67479 2.67099 2.65505 2.66868 2.07303 2.67020 2.07316 2.67193 2.07030 2.67175 2.07076 2.07003 1.90498 1.76386 1.81301 1.81384 2.15222 2.09254 2.03842 2.00263 1.89279 1.88816 1.90333 1.90482 1.86748 2.09745 2.13226 2.05237 2.11583 2.09295 2.07343 2.06957 2.05352 2.16008 2.03263 2.18920 2.06136 2.09899 2.05916 2.12452 2.11554 2.08315 2.08448 2.10510 2.09187 2.08621 2.10683 2.08474 2.09158 2.15196 1.94608 2.18487 2.09808 2.09052 2.09459 2.09618 2.09216 2.09484 2.08672 2.09800 2.09847 0.05850 -3.10726 2.23035 -0.91260 -2.21395 0.92628 1.02604 -1.10648 -3.12617 -2.11139 2.03927 0.01958 -3.13962 -0.04968 -0.00206 3.08788 0.00428 3.14148 -3.13342 0.00378 0.79240 -2.39723 2.91919 -0.27043 -1.32951 1.76405 -3.11214 -0.00564 0.07879 -3.09790 0.95857 -2.20774 -2.23340 0.88348 3.09711 -0.04425 0.00302 -3.13834 -3.09260 0.04079 0.00213 3.13551 -0.00348 3.13937 -3.14072 0.00213 -0.01428 3.13321 3.12593 -0.00976 -0.01683 3.11898 -3.12409 0.01172 -0.00447 3.13790 3.13689 -0.00393 -0.00585 3.13865 -3.13920 0.00530 0.00074 3.14052 3.14155 -0.00185 0.00438 -3.13541 -3.14013 0.00328 0.00010 -0.00005 0.00019 -0.00020 0.00012 0.00005 -0.00003 -0.00002 -0.00026 -0.00001 0.00001 -0.00010 0.00003 0.00001 -0.00003 -0.00004 -0.00009 -0.00004 -0.00001 -0.00004 -0.00013 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00007 0.00008 -0.00007 -0.00015 0.00015 0.00000 -0.00007 0.00005 0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00007 -0.00008 0.00001 0.00005 -0.00009 0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00003 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00005 0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00023 0.00020 -0.00005 0.00001 0.00002 0.00013 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00002 -0.00011 0.00005 -0.00008 0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00002 0.00086 0.00111 0.00076 0.00101 -0.00009 -0.00009 -0.00011 0.00012 0.00013 0.00011 0.00029 0.00038 0.00008 0.00017 -0.00022 -0.00018 -0.00001 0.00002 -0.00038 -0.00044 -0.00040 -0.00045 -0.00040 -0.00046 -0.00004 -0.00008 -0.00013 -0.00017 -0.00091 -0.00098 -0.00082 -0.00089 -0.00012 -0.00013 -0.00006 -0.00007 0.00011 0.00015 0.00005 0.00009 0.00015 -0.00008 0.00011 -0.00012 -0.00014 -0.00014 0.00011 0.00011 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00017 -0.00005 0.00042 -0.00074 0.00029 0.00003 -0.00004 0.00003 -0.00059 0.00001 0.00004 -0.00021 0.00014 0.00003 -0.00010 -0.00009 -0.00023 -0.00004 -0.00002 0.00001 -0.00021 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00016 0.00028 0.00053 -0.00005 -0.00058 0.00052 0.00006 -0.00028 0.00027 0.00022 -0.00038 0.00018 0.00002 -0.00012 -0.00003 0.00012 0.00029 -0.00029 0.00000 0.00006 -0.00022 0.00016 0.00017 0.00011 -0.00029 0.00019 -0.00010 -0.00009 -0.00015 -0.00011 0.00027 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00012 0.00012 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00155 -0.00103 -0.00109 -0.00141 -0.00064 -0.00095 0.00012 0.00061 0.00033 0.00118 0.00167 0.00139 0.00111 0.00054 0.00008 -0.00049 -0.00048 -0.00057 0.00052 0.00043 -0.00205 -0.00194 -0.00219 -0.00208 -0.00227 -0.00216 -0.00043 -0.00036 0.00012 0.00019 -0.00050 0.00003 -0.00106 -0.00053 -0.00016 -0.00017 -0.00026 -0.00027 0.00011 0.00052 0.00023 0.00064 -0.00103 -0.00073 -0.00094 -0.00065 0.00123 0.00066 0.00091 0.00034 -0.00034 0.00021 -0.00041 0.00015 0.00011 0.00011 0.00012 0.00012 -0.00004 0.00012 -0.00046 -0.00030 0.00008 0.00016 0.00008 0.00016 -0.00011 -0.00019 -0.00027 -0.00035 0.00017 -0.00001 0.00043 -0.00097 0.00049 -0.00002 -0.00003 0.00005 -0.00046 -0.00001 0.00003 -0.00020 0.00011 0.00001 -0.00010 -0.00007 -0.00025 -0.00004 -0.00003 -0.00002 -0.00022 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00017 0.00021 0.00055 -0.00016 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2.84385 2.84418 2.63855 1.88292 2.35295 2.77699 2.87904 2.69245 2.66717 2.89316 2.08718 2.08707 2.66732 2.84614 2.67986 2.67782 2.67477 2.67077 2.65509 2.66866 2.07302 2.67017 2.07314 2.67193 2.07029 2.67170 2.07075 2.07002 1.90515 1.76408 1.81357 1.81368 2.15168 2.09298 2.03851 2.00238 1.89304 1.88840 1.90294 1.90497 1.86752 2.09732 2.13226 2.05248 2.11615 2.09264 2.07342 2.06963 2.05333 2.16022 2.03283 2.18929 2.06107 2.09923 2.05903 2.12441 2.11539 2.08300 2.08478 2.10510 2.09188 2.08621 2.10686 2.08470 2.09160 2.15191 1.94601 2.18500 2.09809 2.09051 2.09459 2.09617 2.09217 2.09484 2.08671 2.09803 2.09844 0.05701 -3.10830 2.23012 -0.91291 -2.21383 0.92633 1.02607 -1.10596 -3.12595 -2.11009 2.04107 0.02108 -3.13822 -0.04876 -0.00190 3.08756 0.00359 3.14073 -3.13292 0.00423 0.78996 -2.39961 2.91661 -0.27296 -1.33219 1.76142 -3.11260 -0.00609 0.07878 -3.09789 0.95717 -2.20868 -2.23528 0.88205 3.09684 -0.04455 0.00271 -3.13868 -3.09238 0.04146 0.00241 3.13625 -0.00436 3.13855 -3.14155 0.00137 -0.01318 3.13373 3.12696 -0.00931 -0.01723 3.11914 -3.12452 0.01185 -0.00435 3.13803 3.13704 -0.00377 -0.00590 3.13877 -3.13971 0.00496 0.00085 3.14070 -3.14153 -0.00168 0.00423 -3.13562 -3.14044 0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000048 0.007819 0.001820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.791526e-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 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 18 18 20 20 21 21 22 13 15 16 8 8 19 30 19 14 10 11 13 12 23 24 15 19 17 18 14 16 16 20 25 21 26 22 27 22 28 29 1.3978 1.3907 1.3812 1.5054 1.5048 1.3963 0.9964 1.2451 1.4698 1.5235 1.4248 1.4115 1.5309 1.1045 1.1045 1.4115 1.5062 1.4181 1.4171 1.4154 1.4134 1.405 1.4122 1.097 1.413 1.0971 1.4139 1.0956 1.4138 1.0958 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-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 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 19 4 4 5 10 10 11 9 9 9 12 12 23 9 9 15 10 10 17 1 1 9 8 8 13 2 2 11 3 3 14 12 12 20 12 12 21 6 6 7 17 17 22 18 18 22 20 20 21 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 30 5 14 14 11 13 13 12 23 24 23 24 24 15 19 19 17 18 18 9 14 14 13 16 16 11 16 16 14 15 15 20 25 25 21 26 26 7 11 11 22 27 27 22 28 28 21 29 29 109.1471 101.0618 103.8781 103.9254 123.313 119.8937 116.7929 114.7425 108.4487 108.1836 109.0526 109.1384 106.999 120.1753 122.1696 117.5921 121.2281 119.9171 118.7989 118.5779 117.6582 123.7635 116.4611 125.4317 118.1071 120.2635 117.9812 121.726 121.2115 119.3556 119.4321 120.6136 119.8555 119.531 120.7127 119.447 119.8386 123.2982 111.5022 125.1837 120.2111 119.7779 120.011 120.1024 119.8717 120.0257 119.5602 120.2063 120.2334 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 30 30 4 4 5 5 11 11 11 13 13 13 10 10 13 13 10 10 11 11 9 9 23 23 24 24 9 9 19 19 9 9 15 15 10 10 18 18 10 10 17 17 1 1 9 9 8 8 13 13 2 2 11 11 12 12 25 25 12 12 26 26 17 17 27 27 18 18 28 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 19 19 14 14 14 14 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 11 13 16 13 16 12 23 24 12 23 24 15 19 15 19 1 14 1 14 17 18 17 18 17 18 2 16 2 16 6 7 6 7 20 25 20 25 21 26 21 26 8 16 8 16 3 15 3 15 3 14 3 14 22 27 22 27 22 28 22 28 21 29 21 29 20 29 20 3.3521 -178.0327 127.7899 -52.2883 -126.8502 53.0717 58.7879 -63.3965 -179.1163 -120.974 116.8416 1.1219 -179.8869 -2.8463 -0.1182 176.9224 0.2454 179.9936 -179.5317 0.2166 45.401 -137.3511 167.2575 -15.4946 -76.1755 101.0724 -178.3123 -0.3233 4.5142 -177.4969 54.9223 -126.4939 -127.9644 50.6194 177.4513 -2.5355 0.1733 -179.8135 -177.1928 2.3372 0.1218 179.6518 -0.1996 179.8726 -179.95 0.1222 -0.8179 179.5198 179.1028 -0.5595 -0.9641 178.7045 -178.9972 0.6714 -0.2562 179.7882 179.7306 -0.225 -0.335 179.8316 -179.8631 0.3034 0.0422 179.9386 -180.0023 -0.1059 0.2508 -179.6455 -179.916 -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 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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:30FFFFFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.471988 0.000000 4.744971 2.714261 0.000000 2.334335 5.859874 4.082676 0.000000 4.138177 4.757485 2.229660 2.474636 0.000000 5.458004 3.335395 5.423649 7.006352 6.951216 0.000000 5.580574 3.370299 5.541784 6.934505 6.955733 2.273009 0.000000 2.772700 4.791983 2.780839 1.431275 1.431218 6.301635 6.449860 0.000000 2.369930 3.643383 4.130319 4.010233 4.693559 3.202950 3.283995 3.705723 0.000000 2.794751 4.889691 5.624260 4.912848 6.042717 3.441954 3.479944 4.919913 1.494044 0.000000 3.640108 2.375681 3.635418 4.843882 4.843494 2.341323 2.392476 4.200486 1.394763 2.514024 0.000000 3.691432 5.460446 6.392478 5.595364 6.790417 4.117941 3.305879 5.787600 2.520773 1.514431 3.234584 0.000000 1.341751 4.130242 3.643063 2.646138 3.598885 4.433713 4.553100 2.430060 1.394906 2.490462 2.415934 3.469013 0.000000 2.370450 3.634865 2.374955 2.303140 2.303153 4.927384 5.061229 1.410733 2.416070 3.776467 2.789753 4.671541 1.394950 0.000000 4.131370 1.340661 2.363087 4.665182 3.976253 3.178720 3.257205 3.705122 2.415934 3.792027 1.394989 4.500124 2.789620 2.415799 0.000000 3.640380 2.362636 1.340656 3.561626 2.595072 4.416132 4.533746 2.429353 2.789699 4.283609 2.416028 5.092201 2.415893 1.394701 1.394763 0.000000 3.654624 5.662732 6.248828 5.123697 6.387549 5.088122 3.864645 5.503915 2.965191 2.500290 3.680951 1.383610 3.518994 4.553333 4.679477 5.048617 0.000000 4.995197 6.220761 7.534833 6.973270 8.114086 4.295202 3.426226 7.130837 3.668829 2.500244 4.115385 1.383576 4.769950 5.960028 5.450279 6.244750 2.415897 0.000000 4.851744 2.785756 4.820857 6.260227 6.249977 1.360331 1.233832 5.657251 2.481846 2.912892 1.456923 3.295540 3.756979 4.246537 2.457890 3.741118 4.015141 3.685928 0.000000 4.965404 6.591297 7.313605 6.228916 7.455066 6.044457 4.448159 6.692600 4.304616 3.782250 4.827434 2.396470 4.867809 5.799799 5.765790 6.197603 1.395004 2.789838 4.924287 0.000000 6.020894 7.076533 8.438950 7.821409 8.978694 5.393986 4.073049 8.083785 4.816409 3.782187 5.166372 2.396392 5.836525 6.958985 6.407263 7.205519 2.789729 1.395013 4.659762 2.416015 0.000000 6.008309 7.242016 8.340767 7.500468 8.688024 6.175389 4.539950 7.893931 5.072440 4.281350 5.465538 2.766919 5.876504 6.890668 6.543586 7.184836 2.415821 2.415996 5.200186 1.394689 1.394874 0.000000 3.645187 5.004871 6.077038 5.790690 6.741289 2.829521 3.395843 5.639411 2.122966 1.098058 2.735734 2.162596 3.257868 4.438280 4.070543 4.761857 3.404158 2.594241 2.723304 4.552691 3.983509 4.781702 0.000000 2.347601 5.749095 6.093924 4.654027 6.159820 4.372133 4.577788 4.885753 2.147135 1.098243 3.408185 2.121063 2.590422 3.977080 4.552182 4.777252 2.896042 3.068828 3.971620 4.166814 4.288663 4.728944 1.735871 0.000000 2.960748 5.439843 5.570012 4.118375 5.450667 5.402547 4.326063 4.586746 2.752883 2.733381 3.589133 2.167820 2.884061 3.789758 4.350249 4.434467 1.085130 3.409358 4.291118 2.136606 3.874471 3.388302 3.785769 2.970413 0.000000 5.420843 6.415562 7.900008 7.536907 8.614476 3.959541 3.583951 7.587521 3.972162 2.717217 4.329728 2.158841 5.167318 6.371330 5.713095 6.600111 3.404128 1.086013 3.701180 3.875806 2.147655 3.396018 2.354818 3.255917 4.316240 0.000000 5.361459 7.038534 7.513393 6.259702 7.470753 6.914557 5.211020 6.830252 4.972169 4.653183 5.478415 3.382915 5.317761 6.093219 6.233722 6.512744 2.154487 3.875978 5.712547 1.086145 3.400188 2.153894 5.512611 4.965734 2.455150 4.961941 0.000000 7.026611 7.829332 9.378071 8.886991 10.016311 5.878171 4.630682 9.121592 5.745882 4.652899 6.001417 3.382643 6.834832 7.963555 7.260832 8.149749 3.875747 2.154246 5.300932 3.400134 1.086018 2.154099 4.663048 5.147530 4.960455 2.471073 4.296963 0.000000 7.007526 8.094750 9.221146 8.380694 9.549963 7.116155 5.348222 8.821240 6.125576 5.367508 6.456109 3.853077 6.895785 7.857596 7.474579 8.117772 3.400144 3.400258 6.130643 2.153963 2.154062 1.086159 5.847191 5.792966 4.281116 4.291311 2.480613 2.480849 0.000000 6.331545 3.993555 6.290050 7.940033 7.887328 0.981093 2.388034 7.263957 4.058773 4.083362 3.208629 4.535133 5.348761 5.879274 4.031544 5.328012 5.562582 4.419383 1.950741 6.361430 5.390374 6.286641 3.368153 5.028441 6.019679 3.953893 7.270177 5.703646 7.152188 0.000000 0.4222580 0.2063135 0.1605660 -18.83945 -18.79291 -14.18595 -10.06845 -10.04070 -10.03603 -10.03457 -10.00570 -9.96854 -9.96693 -9.92592 -9.92115 -9.90753 -9.90720 -9.90693 -9.90585 -9.90547 -1.19463 -1.18292 -1.17581 -1.16853 -1.12775 -1.06267 -0.97339 -0.88180 -0.83356 -0.79922 -0.75892 -0.73945 -0.71106 -0.68799 -0.66446 -0.64626 -0.60986 -0.60098 -0.56316 -0.55802 -0.55276 -0.54240 -0.53236 -0.52402 -0.51173 -0.49377 -0.48650 -0.47853 -0.47347 -0.45383 -0.44337 -0.43742 -0.43144 -0.42249 -0.41814 -0.41447 -0.40733 -0.40372 -0.38821 -0.38675 -0.38283 -0.37882 -0.37027 -0.36573 -0.36169 -0.35011 -0.34684 -0.34061 -0.32939 -0.31222 -0.30949 -0.30497 -0.29601 -0.26012 -0.25211 -0.23481 -0.22881 -0.22739 -0.13468 -0.08152 -0.07297 -0.06464 -0.04219 -0.03709 -0.03470 -0.00758 0.02156 0.04656 0.06911 0.08667 0.09029 0.09623 0.11421 0.12348 0.13072 0.13283 0.13828 0.14634 0.15100 0.16535 0.17547 0.18465 0.19652 0.21366 0.21431 0.23093 0.23336 0.23806 0.24558 0.25411 0.26183 0.26523 0.26658 0.27444 0.28981 0.29776 0.31226 0.31343 0.32204 0.33523 0.34132 0.34452 0.35132 0.35586 0.35796 0.36697 0.36892 0.37763 0.38273 0.38870 0.39215 0.39375 0.40282 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13094 0.86131 1.02734 0.90888 1.42742 1.16528 1.34709 0.47100 0.33400 0.45067 1.13095 0.86131 1.02804 0.90789 1.42622 1.16102 1.34974 0.47491 0.33818 0.45123 1.13096 0.86129 1.02903 0.91092 1.17352 1.42068 1.34132 0.34468 0.46016 0.44975 1.13116 0.86110 1.04263 0.93353 1.36239 1.06451 1.42937 0.45676 0.34542 0.49601 1.13116 0.86109 1.04327 0.93301 1.24724 1.36632 1.24264 0.42324 0.46402 0.40623 1.13231 0.85940 0.95441 0.86868 1.19342 1.10971 1.16875 0.40563 0.31767 0.37268 1.13254 0.85910 0.98036 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0.16257 0.15794 0.09987 1.17438 0.81408 0.75652 0.51463 0.91385 0.81948 0.89086 -0.02354 0.20490 0.17098 1.17438 0.81410 0.75695 0.50835 0.93384 0.81438 0.87584 0.15093 0.16445 0.02898 1.17438 0.81413 0.75578 0.52023 0.92493 0.81597 0.88554 0.08501 0.15052 0.12079 0.51367 0.24571 0.51088 0.21251 0.52218 0.23656 0.52167 0.24187 0.52061 0.24682 0.52083 0.24693 0.52012 0.24501 0.47526 0.13235 -3.3410 1.1000 1.8453 3.9721 -126.0061 -122.5726 -119.7110 -1.5268 -3.0160 11.4151 -3.2429 0.1907 3.0522 -1.5268 -3.0160 11.4151 -54.5851 42.8723 -7.5349 -14.4959 18.0294 4.3939 -0.8271 -8.8335 9.3997 -20.9211 -4981.2134 -1914.6954 -674.3364 -9.1986 60.5556 -111.2360 77.0983 -14.7054 -12.6244 -1231.8289 -926.3587 -438.1773 92.8631 -41.0498 5.8942 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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:30FFFFFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558684 0.000000 4.841305 2.734799 0.000000 3.857428 5.124021 2.850490 0.000000 3.847946 5.123609 2.851013 2.323804 0.000000 5.303575 3.875056 5.865553 7.298890 6.990105 0.000000 5.941246 2.920948 5.300040 6.894985 7.197607 2.325665 0.000000 2.720314 4.958037 2.981335 1.505418 1.504817 6.501623 6.572535 0.000000 2.415313 3.730764 4.247501 4.661448 4.656480 3.008485 3.583826 3.787648 0.000000 2.841000 5.025091 5.770421 5.929525 5.921095 3.001202 4.064948 4.983424 1.523531 0.000000 3.695640 2.430067 3.709177 4.938338 4.941273 2.400022 2.445469 4.307481 1.424767 2.595272 0.000000 3.971922 5.489949 6.578950 6.721928 7.114566 3.260452 3.782135 6.032628 2.572419 1.530934 3.212266 0.000000 1.397788 4.161155 3.704230 3.474252 3.467481 4.343032 4.756325 2.453092 1.411509 2.541076 2.415650 3.661430 0.000000 2.407092 3.690603 2.434919 2.342631 2.342911 5.079725 5.122875 1.469766 2.493304 3.870966 2.841995 4.886671 1.415440 0.000000 4.168448 1.390743 2.405084 4.208070 4.218357 3.520039 3.043826 3.820947 2.458472 3.878671 1.411520 4.532007 2.770810 2.433812 0.000000 3.691632 2.396189 1.381214 2.902933 2.909964 4.729891 4.397589 2.562551 2.866743 4.389397 2.460108 5.235588 2.426173 1.413426 1.404994 0.000000 4.195390 5.591201 6.493807 6.359124 7.213124 4.227412 3.974370 5.966207 3.075879 2.570230 3.595625 1.418145 3.882361 4.918347 4.668844 5.248150 0.000000 5.233770 6.359551 7.782061 8.117269 8.388202 3.379466 4.171553 7.382120 3.767052 2.552604 4.197465 1.417057 4.962696 6.198138 5.578327 6.448447 2.440363 0.000000 4.979051 2.815024 4.898006 6.373933 6.401816 1.396271 1.245103 5.812137 2.565927 3.064131 1.506248 3.169956 3.823376 4.345464 2.496132 3.809055 3.693352 3.695729 0.000000 5.555605 6.520175 7.620210 7.493713 8.533966 5.080286 4.512135 7.254807 4.444097 3.867911 4.765593 2.458699 5.271192 6.230172 5.784631 6.451683 1.412205 2.820078 4.557127 0.000000 6.377170 7.195461 8.748637 9.036898 9.550695 4.403863 4.692855 8.460302 4.950553 3.857442 5.238966 2.459665 6.113124 7.286147 6.545554 7.465032 2.822041 1.413011 4.564188 2.443462 0.000000 6.516778 7.268870 8.679697 8.766513 9.618940 5.159693 4.849012 8.408898 5.228134 4.375936 5.479892 2.845864 6.245275 7.303538 6.637216 7.469462 2.450100 2.449377 4.940853 1.413925 1.413828 0.000000 3.554139 5.235300 6.216294 6.683983 6.342608 2.526002 4.191296 5.614935 2.146168 1.104482 2.906897 2.160458 3.223590 4.471762 4.221486 4.864487 3.453941 2.622585 3.082363 4.614889 4.031397 4.849072 0.000000 2.292400 5.859248 6.180803 5.865065 5.845482 4.058368 5.133434 4.830830 2.142719 1.104480 3.470360 2.161562 2.577685 3.993096 4.600169 4.822740 2.976984 3.138227 4.140394 4.258724 4.372773 4.829080 1.775678 0.000000 3.603165 5.260304 5.761316 5.362936 6.417895 4.653795 4.210489 5.096419 2.822838 2.781493 3.413243 2.182530 3.280552 4.162017 4.241567 4.578396 1.096998 3.437463 3.900015 2.173682 3.919004 3.440270 3.822772 3.035819 0.000000 5.509214 6.632828 8.117020 8.603137 8.587473 3.186136 4.537435 7.717008 4.043335 2.745593 4.468783 2.177189 5.265110 6.526464 5.877890 6.775721 3.434943 1.097067 3.902003 3.917137 2.177787 3.442048 2.361696 3.305229 4.345265 0.000000 6.037358 6.894745 7.829287 7.521645 8.830489 5.971396 5.075894 7.490954 5.114117 4.743649 5.378626 3.448064 5.765800 6.571666 6.212716 6.771550 2.175156 3.915619 5.270828 1.095554 3.437738 2.179212 5.582189 5.061333 2.497008 5.012681 0.000000 7.340468 8.001388 9.703479 10.096876 10.520529 4.924963 5.360430 9.476713 5.883774 4.728475 6.112185 3.449400 7.091687 8.280951 7.435914 8.422709 3.917828 2.177094 5.282483 3.438081 1.095797 2.179486 4.710493 5.231166 5.014796 2.504644 4.345767 0.000000 7.554061 8.115409 9.589938 9.661574 10.628274 6.089369 5.599176 9.393000 6.294275 5.471289 6.474403 3.941274 7.291702 8.305936 7.576209 8.427049 3.443151 3.443055 5.851449 2.181191 2.181394 1.095413 5.923260 5.900984 4.344212 4.347819 2.513003 2.513722 0.000000 6.234193 4.445905 6.675922 8.201711 7.956960 0.996415 2.409395 7.464226 3.931468 3.762352 3.265457 3.704984 5.296679 6.027788 4.312297 5.599872 4.634474 3.479056 1.963434 5.248930 4.267609 5.095378 3.251072 4.819747 5.208186 3.228428 6.149719 4.606371 5.913810 0.000000 0.4789859 0.1756071 0.1500080 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= 227 227 228 228 228 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9461 LenP2D= 30810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.61D-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= 226 226 226 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1240.78713026647 -1232.49710476607 8.290025500399 -1240.48451859097 -7.987413824895 -1241.04744197366 -0.562923382692 -1241.10536872967 -0.057926756012 -1241.13409693143 -0.028728201761 -1241.13861271560 -0.004515784166 -1241.13995785935 -0.001345143755 -1241.14003618840 -0.000078329046 -1241.14004509796 -0.000008909562 -1241.14004734803 -0.000002250074 -1241.14015533415 -0.000107986117 -1241.14015574737 -0.000000413225 -1241.14015568592 0.000000061454 -1241.14015587353 -0.000000187610 -1241.14015588208 -0.000000008546 -1241.14015588267 -0.000000000593 -1241.14015588281 -0.000000000136 -1241.14015588277 0.000000000032 -1241.14015588282 -0.000000000049 -1241.14015588 20 1.237314565254e+03 -6.653179148589e+03 2.308214041019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 2818572288 MDV= 2427320726 LenX= 2427320726 LenY= 2427264589 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. -1.31445634e+00 4.32787756e-01 7.26003640e-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 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014140606 -0.032106427 0.022588413 0.005880837 0.036935877 -0.016765347 0.026701664 0.029142801 -0.018318770 0.005865390 -0.030026067 -0.031970721 0.012271153 -0.032499941 -0.030162913 0.013265921 0.004994883 0.025425446 -0.016046690 0.002072890 -0.019104095 0.019011769 0.027822360 0.069667071 -0.005174159 -0.012926163 0.010667526 -0.006660470 -0.002843576 0.013479307 0.018410575 -0.002946607 -0.002128869 0.022835661 0.010170708 0.019445437 -0.003756935 0.034848453 -0.011624132 0.002639840 -0.012999578 -0.018220202 -0.003268708 -0.029555486 0.015045567 -0.021430300 0.005207154 0.007073309 0.000699591 -0.012551347 -0.015150170 -0.015857668 0.005256803 0.002046903 -0.012598190 0.006915737 -0.006804961 0.002289629 -0.007346354 -0.008775138 -0.011711444 0.003809937 0.002402735 -0.010244418 -0.002263130 -0.008453990 -0.003483639 0.005109876 0.001599401 0.005057632 -0.003957552 0.001973651 0.007659916 -0.000568248 0.001090083 0.000961989 0.004086187 0.005830016 0.001009334 -0.003751137 -0.005363539 -0.006198649 0.002524679 0.000694266 -0.004804811 -0.001034567 -0.004365445 -0.009184214 0.008477836 -0.001820840 0.069667071 0.016384538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.19398127865 -1241.19419877033 -0.000217491678 -1241.19419133797 0.000007432359 -1241.19420135917 -0.000010021202 -1241.19408183531 0.000119523862 -1241.19407984413 0.000001991176 -1241.19408252219 -0.000002678060 -1241.19408247359 0.000000048606 -1241.19408259189 -0.000000118306 -1241.19408259345 -0.000000001554 -1241.19408259352 -0.000000000072 -1241.19408259357 -0.000000000050 -1241.19408259354 0.000000000028 -1241.19408259 13 1.235676074522e+03 -6.563421614386e+03 2.264279635108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907471. IVT= 189002 IEndB= 189002 NGot= 2818572288 MDV= 2427320726 LenX= 2427320726 LenY= 2427264589 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. (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 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5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13100 0.86128 1.02982 0.91528 1.42731 1.17279 1.31341 0.47858 0.36763 0.44652 1.13101 0.86126 1.03116 0.91561 1.42817 1.16482 1.31819 0.47754 0.36715 0.44400 1.13101 0.86125 1.03281 0.91439 1.16669 1.40626 1.33731 0.35495 0.46736 0.45109 1.13118 0.86114 1.04172 0.93702 1.37783 1.42283 1.04111 0.49745 0.50465 0.34197 1.13118 0.86113 1.04174 0.93699 1.16197 1.32401 1.35582 0.40717 0.45026 0.48667 1.13237 0.85936 0.95394 0.89678 1.12045 1.17760 1.14618 0.34264 0.41304 0.36970 1.13258 0.85907 0.98257 0.86309 1.15756 1.09994 1.10492 0.37287 0.35162 0.25164 1.16083 0.82890 0.97973 0.95640 0.75015 1.04195 0.75960 0.08078 0.22271 0.11939 1.17436 0.81387 0.75317 0.41777 0.90488 0.86848 0.81642 -0.05979 -0.14668 0.07639 1.17418 0.81411 0.71721 0.73954 0.84547 0.96033 0.90240 0.09545 0.26963 0.16639 1.17428 0.81381 0.75013 0.48968 0.88486 0.89235 0.84685 -0.05656 -0.04643 0.10104 1.17441 0.81399 0.75506 0.39574 0.89093 0.81021 0.87711 -0.12944 0.07706 -0.15958 1.17445 0.81376 0.77096 0.38191 0.94904 0.74468 0.80905 0.11143 0.06954 0.15646 1.17423 0.81394 0.75573 0.39785 0.86383 0.86498 0.89554 -0.02195 0.09871 0.22282 1.17438 0.81387 0.76932 0.34271 0.95178 0.74646 0.82853 0.09446 0.08639 0.13994 1.17438 0.81390 0.77153 0.31554 0.76043 0.91985 0.84410 0.03771 0.03920 0.13216 1.17438 0.81403 0.75078 0.55966 0.92941 0.80216 0.88410 0.16045 0.21114 0.08508 1.17439 0.81405 0.75141 0.55616 0.90740 0.80806 0.89834 0.07235 0.24923 0.21596 1.17459 0.81382 0.80011 0.29379 0.82742 0.80491 0.81725 0.17861 0.17194 0.04912 1.17442 0.81413 0.75676 0.52771 0.90457 0.79775 0.90044 -0.03294 0.20857 0.16512 1.17442 0.81414 0.75582 0.52484 0.92595 0.79591 0.88100 0.13275 0.19114 0.02367 1.17442 0.81416 0.75589 0.53987 0.92294 0.79224 0.88631 0.09526 0.17123 0.08844 0.50614 0.23232 0.50719 0.21903 0.51595 0.25034 0.51660 0.24504 0.51534 0.25351 0.51573 0.25447 0.51523 0.25137 0.46860 0.13560 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 F F F F F O O N C C C C C C C C C C C C C C H H H H H H H H -0.143623 -0.138913 -0.123104 -0.156894 -0.156935 -0.412064 -0.175859 0.099562 0.381136 -0.684704 0.149974 0.494503 0.018723 -0.065685 0.052164 0.191213 -0.371192 -0.447349 0.068444 -0.216542 -0.219642 -0.240763 0.261544 0.273789 0.233711 0.238358 0.231147 0.229802 0.233399 0.395798 0.00000 -2.20447238e+00 3.93557127e-01 8.16071039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6032 1.0003 2.0742 6.0580 -127.8745 -127.2713 -123.5634 0.4611 -1.3042 11.4120 -1.6381 -1.0349 2.6730 0.4611 -1.3042 11.4120 -138.8424 26.6412 1.1048 -20.7742 41.2440 0.4447 -10.2672 -14.6205 11.3505 -17.3242 -5853.2975 -1626.0534 -794.8257 83.5073 7.7733 4.7433 175.9349 -45.1725 133.7637 -1301.7450 -1093.3975 -435.8139 129.6213 -30.1214 55.1315 0 -1241.1940826 4.75E-9 8.513E-5 -1.2178832,-0.7694215,1.9873047,0.3428083,-0.9696534,8.4845603 C01 [X(C14H8F5N1O2)] -2.2044724 0.3935571 0.816071 @ 0.000034263 -0.000114486 0.000013187 0.000014977 -0.000044400 0.000027799 0.000167163 0.000015497 -0.000097830 -0.000087255 -0.000014223 0.000176561 0.000065380 0.000079810 0.000073578 -0.000062886 -0.000028665 0.000041020 -0.000015214 -0.000022598 0.000028476 -0.000163030 0.000109675 -0.000328939 0.000137510 -0.000192464 0.000075047 0.000016002 0.000015709 0.000053948 -0.000064637 0.000112861 0.000013995 0.000005634 -0.000031286 -0.000104852 -0.000080831 0.000243101 -0.000138591 0.000224886 -0.000147949 -0.000015872 -0.000062835 0.000050878 -0.000025448 -0.000218599 -0.000124313 0.000196508 -0.000028380 0.000038468 0.000002131 0.000001532 -0.000021796 0.000036524 0.000100629 -0.000025604 -0.000066089 0.000008351 0.000010447 0.000009815 0.000005777 -0.000007816 0.000001601 0.000003385 0.000026124 0.000015646 -0.000040974 0.000010351 -0.000009145 -0.000007147 0.000032281 0.000001891 -0.000000868 0.000008312 -0.000007045 0.000010641 0.000003815 -0.000013094 -0.000005404 0.000012267 -0.000001985 0.000005773 0.000001558 0.000002998 -0.000001768 0.000001816 0.000009186 0.000037923 0.000002627 0.000028978 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:30FFFFFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131552 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H8F5NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.1473159999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:30FFFFFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10475.inp" -scrdir="/scratch/" chk=000131552-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 000131552 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 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000301 0.000090 0.078459 0.030853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.042053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.2718126971 236 560 236 80 80 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 30 30 30 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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:30FFFFFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558685 0.000000 4.841306 2.734800 0.000000 3.857428 5.124021 2.850490 0.000000 3.847946 5.123610 2.851013 2.323804 0.000000 5.303575 3.875056 5.865553 7.298890 6.990105 0.000000 5.941247 2.920947 5.300040 6.894985 7.197607 2.325665 0.000000 2.720314 4.958037 2.981335 1.505417 1.504817 6.501623 6.572535 0.000000 2.415314 3.730764 4.247501 4.661448 4.656480 3.008484 3.583826 3.787648 0.000000 2.841001 5.025090 5.770421 5.929524 5.921095 3.001201 4.064948 4.983424 1.523531 0.000000 3.695641 2.430067 3.709177 4.938338 4.941273 2.400022 2.445469 4.307480 1.424767 2.595272 0.000000 3.971923 5.489949 6.578949 6.721927 7.114567 3.260451 3.782134 6.032628 2.572418 1.530934 3.212266 0.000000 1.397789 4.161155 3.704230 3.474252 3.467482 4.343032 4.756324 2.453093 1.411508 2.541076 2.415650 3.661430 0.000000 2.407091 3.690603 2.434919 2.342630 2.342911 5.079725 5.122875 1.469766 2.493303 3.870965 2.841995 4.886670 1.415439 0.000000 4.168449 1.390743 2.405084 4.208070 4.218357 3.520040 3.043826 3.820947 2.458472 3.878671 1.411520 4.532007 2.770810 2.433813 0.000000 3.691633 2.396189 1.381214 2.902933 2.909965 4.729891 4.397590 2.562551 2.866743 4.389397 2.460107 5.235588 2.426173 1.413427 1.404993 0.000000 4.195390 5.591201 6.493808 6.359124 7.213125 4.227412 3.974370 5.966207 3.075879 2.570230 3.595625 1.418145 3.882361 4.918347 4.668845 5.248150 0.000000 5.233771 6.359552 7.782062 8.117269 8.388202 3.379466 4.171554 7.382120 3.767052 2.552604 4.197465 1.417057 4.962695 6.198138 5.578328 6.448447 2.440363 0.000000 4.979052 2.815024 4.898006 6.373933 6.401816 1.396271 1.245103 5.812137 2.565926 3.064130 1.506249 3.169956 3.823376 4.345464 2.496133 3.809055 3.693352 3.695729 0.000000 5.555605 6.520175 7.620210 7.493712 8.533966 5.080286 4.512135 7.254807 4.444096 3.867911 4.765594 2.458699 5.271191 6.230172 5.784631 6.451683 1.412204 2.820078 4.557127 0.000000 6.377170 7.195460 8.748636 9.036897 9.550695 4.403863 4.692855 8.460301 4.950552 3.857442 5.238966 2.459665 6.113123 7.286147 6.545554 7.465032 2.822040 1.413011 4.564187 2.443462 0.000000 6.516778 7.268869 8.679697 8.766512 9.618939 5.159692 4.849012 8.408897 5.228133 4.375936 5.479892 2.845864 6.245274 7.303537 6.637216 7.469462 2.450099 2.449377 4.940853 1.413925 1.413828 0.000000 3.554139 5.235300 6.216295 6.683983 6.342609 2.526001 4.191296 5.614936 2.146168 1.104482 2.906898 2.160457 3.223589 4.471762 4.221487 4.864488 3.453941 2.622584 3.082363 4.614888 4.031396 4.849071 0.000000 2.292400 5.859249 6.180803 5.865065 5.845482 4.058368 5.133434 4.830830 2.142719 1.104481 3.470361 2.161563 2.577685 3.993096 4.600170 4.822741 2.976984 3.138227 4.140394 4.258725 4.372773 4.829080 1.775678 0.000000 3.603165 5.260304 5.761316 5.362936 6.417895 4.653795 4.210489 5.096418 2.822837 2.781493 3.413242 2.182530 3.280552 4.162016 4.241567 4.578396 1.096998 3.437463 3.900015 2.173682 3.919004 3.440270 3.822771 3.035819 0.000000 5.509215 6.632828 8.117020 8.603137 8.587473 3.186135 4.537435 7.717008 4.043335 2.745593 4.468784 2.177189 5.265110 6.526463 5.877890 6.775721 3.434942 1.097067 3.902003 3.917137 2.177787 3.442047 2.361696 3.305229 4.345264 0.000000 6.037359 6.894745 7.829288 7.521645 8.830490 5.971396 5.075895 7.490955 5.114117 4.743650 5.378627 3.448064 5.765801 6.571667 6.212717 6.771551 2.175157 3.915620 5.270828 1.095554 3.437738 2.179212 5.582189 5.061334 2.497009 5.012681 0.000000 7.340468 8.001388 9.703479 10.096876 10.520529 4.924962 5.360430 9.476712 5.883773 4.728474 6.112186 3.449399 7.091686 8.280951 7.435914 8.422709 3.917828 2.177093 5.282482 3.438081 1.095798 2.179486 4.710492 5.231165 5.014796 2.504643 4.345767 0.000000 7.554061 8.115408 9.589938 9.661573 10.628274 6.089369 5.599176 9.392999 6.294274 5.471289 6.474403 3.941273 7.291701 8.305936 7.576209 8.427048 3.443150 3.443054 5.851449 2.181191 2.181394 1.095413 5.923259 5.900984 4.344212 4.347819 2.513003 2.513722 0.000000 6.234193 4.445905 6.675923 8.201712 7.956960 0.996415 2.409395 7.464227 3.931468 3.762352 3.265458 3.704983 5.296679 6.027789 4.312298 5.599872 4.634474 3.479057 1.963434 5.248931 4.267609 5.095378 3.251072 4.819747 5.208186 3.228427 6.149720 4.606371 5.913809 0.000000 C14H8F5NO2 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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:30FFFFFOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4789859 0.1756071 0.1500080 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= 11026 NPrTT= 58456 LenC2= 9461 LenP2D= 30810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.61D-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= 226 226 226 226 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1240.83589045080 -1239.23133425496 1.604556195834 -1240.30064778806 -1.069313533095 -1241.09571592843 -0.795068140373 -1241.16410667379 -0.068390745357 -1241.18780974429 -0.023703070502 -1241.19264642651 -0.004836682223 -1241.19376576751 -0.001119340997 -1241.19407933462 -0.000313567110 -1241.19416945737 -0.000090122749 -1241.19418234204 -0.000012884671 -1241.19418456375 -0.000002221714 -1241.19404858048 0.000135983270 -1241.19404872355 -0.000000143072 -1241.19404890188 -0.000000178331 -1241.19404899847 -0.000000096587 -1241.19404903159 -0.000000033113 -1241.19404903296 -0.000000001370 -1241.19404903302 -0.000000000068 -1241.19404903305 -0.000000000029 -1241.19404903308 -0.000000000031 -1241.19404903 21 1.235676084218e+03 -6.563421578504e+03 2.264279632555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727645. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 4.82D+02 9.79D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 1.34D+02 2.17D+00. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 1.51D+00 1.99D-01. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 2.31D-03 6.17D-03. 82 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 8.88D-07 1.24D-04. 28 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 1.51D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 3.36D-14 1.80D-08. 1 vectors produced by pass 7 Test12= 1.34D-14 1.08D-09 XBig12= 1.17D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.108 14.763 136.786 -7.002 1.162 136.209 421.529 38.160 279.966 -26.326 21.045 307.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2541.700S 2017-07-16T09:22:24.000+02:00 -24.32777 -24.32392 -24.32176 -24.30780 -24.30777 -18.84436 -18.80247 -14.19682 -10.07893 -10.05753 -10.05140 -10.05001 -10.01359 -9.99367 -9.98752 -9.93943 -9.93790 -9.92279 -9.92245 -9.92177 -9.92145 -9.92079 -1.16823 -1.15758 -1.15299 -1.14704 -1.08398 -1.05227 -0.97335 -0.87634 -0.82956 -0.79706 -0.76337 -0.73876 -0.71506 -0.69070 -0.66440 -0.64409 -0.60675 -0.59600 -0.56334 -0.55144 -0.54373 -0.54004 -0.51828 -0.50889 -0.50005 -0.48997 -0.47952 -0.47640 -0.46322 -0.44438 -0.43935 -0.43135 -0.42551 -0.42106 -0.41506 -0.41381 -0.40551 -0.39102 -0.38741 -0.38496 -0.37990 -0.37100 -0.36806 -0.36275 -0.36171 -0.35754 -0.34826 -0.34180 -0.33219 -0.32022 -0.31550 -0.30794 -0.29082 -0.27513 -0.26708 -0.26391 -0.24225 -0.23653 -0.14414 -0.11534 -0.09251 -0.08740 -0.05716 -0.05315 -0.04671 -0.04566 0.01196 0.01424 0.05012 0.06626 0.07534 0.08085 0.10196 0.10336 0.11049 0.11626 0.11971 0.12831 0.13971 0.14512 0.15758 0.16196 0.18098 0.19435 0.20036 0.20784 0.21887 0.22460 0.22734 0.23758 0.24457 0.25074 0.25747 0.26566 0.28189 0.28842 0.29262 0.30107 0.30804 0.31504 0.31934 0.32685 0.33617 0.34015 0.34121 0.34767 0.35565 0.36017 0.36453 0.37262 0.37709 0.38234 0.39170 0.39535 0.40658 0.41235 0.41398 0.42833 0.43942 0.44102 0.44667 0.46606 0.47718 0.48215 0.49430 0.51353 0.51867 0.52708 0.53783 0.54260 0.55855 0.57486 0.57691 0.59662 0.60615 0.61520 0.64059 0.65177 0.66286 0.68602 0.70177 0.71305 0.72043 0.74479 0.76271 0.77960 0.78409 0.80816 0.82830 0.83196 0.83954 0.85162 0.85672 0.88653 0.88857 0.90225 0.90941 0.92142 0.93462 0.94020 0.95320 0.96314 0.98482 0.99630 1.00750 1.01016 1.02329 1.03031 1.04128 1.05981 1.06893 1.09288 1.10403 1.11452 1.13965 1.15778 1.16510 1.19662 1.22421 1.24137 1.26886 1.34036 1.39518 1.43135 1.48816 1.59042 1.64523 1.69170 1.86584 1.88913 1.94655 2.00228 22.17930 22.32830 22.45423 22.47614 22.51873 22.52972 22.54239 22.61093 22.61458 22.62370 22.66135 22.67322 22.73768 22.76178 31.38320 41.42591 41.51168 52.82132 52.92182 52.93605 52.95908 52.97565 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 F F F F F O O N C C C C C C C C C C C C C C H H H H H H H H -0.143625 -0.138910 -0.123053 -0.156867 -0.156897 -0.412095 -0.175899 0.099572 0.381127 -0.684571 0.149736 0.494597 0.018863 -0.065715 0.052242 0.191026 -0.371361 -0.447358 0.068618 -0.216552 -0.219647 -0.240759 0.261512 0.273747 0.233740 0.238358 0.231157 0.229811 0.233404 0.395796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F O O N C C C C C C C C C C C C C C -0.143625 -0.138910 -0.123053 -0.156867 -0.156897 -0.016298 -0.175899 0.099572 0.381127 -0.149312 0.149736 0.494597 0.018863 -0.065715 0.052242 0.191026 -0.137621 -0.209000 0.068618 0.014606 0.010164 -0.007354 0.00000 2.21700659e+00 2.64038740e-02 -8.74775710e-01 2.36108253e+02 1.47633789e+01 1.36786189e+02 -7.00213267e+00 1.16196068e+00 1.36208595e+02 -8.8424 -4.8474 -2.5902 -0.0010 0.0009 0.0012 17.3669 31.6449 37.6817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8158 31.6324 37.6763 53.1180 61.9149 75.0436 100.9541 114.4262 143.0922 161.2918 176.1483 195.4241 223.9466 230.9804 245.5034 282.2459 291.1571 327.3761 351.1343 375.0042 395.4668 402.7005 432.4742 452.4016 462.0917 468.3010 522.1706 536.9494 571.1255 604.4364 610.8553 619.4423 638.7919 671.7772 688.4263 703.0424 722.2207 754.4839 760.0083 795.0277 820.3539 832.2303 841.6976 853.2979 909.2579 922.7077 973.1290 977.3012 986.0683 991.5392 999.1875 1027.1795 1060.6944 1082.8999 1085.7800 1174.2791 1189.7883 1197.7936 1211.6278 1224.7960 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