Gaussian 09 GINC-KIMIK2074 CBGUSER 000292008 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2578999999998 0 1 AuxInfo=1/0/N:8,10,9,16,14,20,21,22,23,13,17,15,12,18,11,19,24,6,7,3,2,4,5,1/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1,23.1/rA:40SOO1O1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s6;;s8;s8;s9;s10s11;s11;s12;s13;s14s15;s6s15;;s1;s18;s18;s19s20;s19s21;s3s7s18;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s20;s21;s22;s23;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8762.inp" -scrdir="/scratch/" chk=000292008.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292008 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 23 2 4 5 19 40 24 7 17 24 39 9 10 25 26 11 27 28 12 29 30 12 13 14 15 31 16 32 16 17 33 34 20 21 24 22 23 22 35 23 36 37 38 1.6888 1.4382 1.435 1.7221 0.9669 1.2039 1.3741 1.3055 1.4225 1.0273 1.5502 1.5506 1.1019 1.1019 1.5023 1.105 1.105 1.5018 1.1048 1.1048 1.4179 1.3854 1.3879 1.4128 1.0918 1.4037 1.0869 1.4032 1.4772 1.0882 1.101 1.3991 1.3989 1.5119 1.3989 1.3987 1.3984 1.0917 1.3986 1.0916 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 4 4 5 1 7 6 6 24 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 6 6 15 20 20 21 1 1 22 18 18 22 18 18 23 19 19 20 19 19 21 3 3 7 1 1 1 1 1 1 2 6 7 7 7 8 8 8 8 8 8 9 9 9 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 23 23 23 24 24 24 4 5 19 5 19 19 40 17 24 39 39 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 13 13 11 14 14 15 31 31 16 32 32 16 17 17 15 33 33 15 34 34 21 24 24 22 23 23 22 35 35 23 36 36 20 37 37 21 38 38 7 18 18 104.3816 106.003 99.012 121.0379 111.9873 111.4908 116.7112 119.0383 118.1648 121.7434 120.0917 107.3937 110.7064 110.7052 110.7167 110.7157 106.642 105.2276 111.4622 111.462 111.2387 111.2382 106.3168 105.199 111.3646 111.3649 111.2845 111.2851 106.4429 111.0576 128.0607 120.8818 111.1221 128.3467 120.5312 118.6727 121.2433 120.0839 118.8516 121.0183 120.1301 120.3034 121.3912 118.3054 120.7593 118.9471 120.2936 119.1792 125.7681 115.0527 121.0644 119.3762 119.5248 119.7294 119.7321 120.5385 119.3294 120.4409 120.2253 119.3306 120.4682 120.1965 119.8682 120.3801 119.7504 119.8648 120.3803 119.7537 125.1665 124.1419 110.6915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 5 19 2 2 4 4 5 5 17 17 7 7 6 6 39 39 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 27 27 28 28 8 8 29 29 30 30 9 9 13 13 9 9 12 12 10 10 11 11 11 11 31 31 12 12 32 32 13 13 17 17 13 13 16 16 21 21 24 24 20 20 24 24 20 20 21 21 1 1 23 23 1 1 22 22 18 18 35 35 18 18 36 36 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 19 19 19 19 19 19 7 7 17 17 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 40 40 40 22 23 22 23 22 23 24 39 15 34 3 18 3 18 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 13 12 13 12 13 11 14 11 14 11 14 10 14 10 14 15 31 15 31 16 32 16 32 16 17 16 17 15 33 15 33 14 33 14 33 6 34 6 34 22 35 22 35 23 36 23 36 3 7 3 7 20 37 20 37 21 38 21 38 19 37 19 37 19 38 19 38 48.8635 -79.9866 164.4588 -90.4063 89.4833 19.1813 -160.9291 158.344 -21.7664 179.9351 0.0216 179.9851 -0.0147 -0.0144 -179.9703 179.9006 -0.0553 -0.0074 -120.6998 120.6842 -120.9854 118.3222 -0.2938 120.9686 0.2762 -118.3398 0.0074 -120.6689 120.6847 120.9788 0.3025 -118.3439 -120.962 118.3617 -0.2847 0.0048 -179.9939 120.8439 -59.1547 -120.8339 59.1675 -0.0047 179.994 120.7244 -59.277 -120.7344 59.2642 -0.0001 -179.9988 179.9987 -0.0001 179.9984 -0.0028 -0.0001 179.9987 -179.998 0.0009 0.0005 179.9994 -0.0002 -179.9967 -179.999 0.0045 -0.0008 179.9998 -179.9997 0.0009 0.0006 -179.9999 179.9972 -0.0033 -0.102 179.8979 179.9015 -0.0987 0.3376 -178.8978 178.1882 -1.0472 -0.3024 178.9126 -178.1498 1.0651 -86.4424 93.514 91.4417 -88.6019 179.2312 -1.1838 -0.6574 178.9275 -179.1958 1.1896 0.6929 -178.9217 0.1423 -179.4452 179.3793 -0.2082 -0.2125 179.4045 -179.4297 0.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 11657 LenP2D= 36325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.13D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00236 0.00396 0.01047 0.01074 0.01275 0.01355 0.01467 0.01487 0.01567 0.01673 0.01700 0.01733 0.01864 0.02014 0.02047 0.02104 0.02107 0.02113 0.02115 0.02127 0.02134 0.02150 0.02161 0.02218 0.02279 0.02622 0.03142 0.03436 0.04134 0.04889 0.04948 0.05290 0.05868 0.06179 0.06935 0.07277 0.08188 0.08252 0.09402 0.10587 0.10934 0.12929 0.13346 0.15427 0.15522 0.15858 0.15961 0.15999 0.16000 0.16006 0.16026 0.16050 0.16096 0.17709 0.19377 0.21522 0.21788 0.22022 0.22064 0.22447 0.22512 0.23143 0.23638 0.23665 0.24233 0.24711 0.24961 0.25017 0.25317 0.25618 0.26592 0.26727 0.27886 0.28114 0.29190 0.30530 0.32034 0.32745 0.33133 0.33150 0.33180 0.33231 0.33521 0.33545 0.33667 0.33992 0.34026 0.34614 0.34635 0.34725 0.35051 0.35102 0.35305 0.38577 0.41402 0.41935 0.41970 0.42530 0.43224 0.43711 0.44576 0.45416 0.45918 0.46557 0.46679 0.48155 0.48499 0.51640 0.54464 0.63659 0.66067 1.00277 1.01532 RFO step: Lambda=-1.24947329D-07. 1 2 3 0.00158889 0.00000121 0.00000000 0.00000082 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.51253 3.05615 3.05676 3.54043 1.89285 2.38128 2.61919 2.49141 2.65134 1.94951 2.95012 2.95086 2.08535 2.08978 2.87941 2.08677 2.09585 2.87638 2.09690 2.08780 2.69449 2.64818 2.66249 2.69839 2.06940 2.67061 2.07095 2.69009 2.76888 2.07419 2.09916 2.68148 2.68446 2.85799 2.65391 2.65068 2.66261 2.06767 2.66735 2.07072 2.06778 2.06791 1.89508 1.89634 1.66207 2.10736 1.92715 1.92281 1.87817 2.04020 2.10073 2.10119 2.07800 1.83150 1.96797 1.90784 1.96728 1.90698 1.88128 1.80103 1.97071 1.93226 1.97404 1.92011 1.86651 1.80013 1.93084 1.97110 1.91989 1.97627 1.86636 1.92131 2.25338 2.10840 1.92453 2.25830 2.10027 2.08099 2.13063 2.07155 2.07890 2.10756 2.09671 2.08839 2.11971 2.07508 2.10941 2.09097 2.08280 2.11679 2.13256 2.03384 2.09094 2.03767 2.15352 2.06036 2.05553 2.16698 2.10560 2.06567 2.11188 2.10298 2.11052 2.06878 2.04935 2.10806 2.12565 2.04998 2.10643 2.12648 2.16316 2.12644 1.99335 1.11853 -1.20366 3.10122 -1.57286 1.59474 0.38286 -2.73273 2.75432 -0.36127 3.07435 0.02033 3.13679 -0.00574 -0.07550 3.08875 2.97968 -0.13926 -0.48224 -2.61949 1.57155 -2.62982 1.51612 -0.57603 1.56122 -0.57602 -2.66817 0.48242 -1.56996 2.62200 2.63044 0.57807 -1.51316 -1.56163 2.66918 0.57796 0.30528 -2.85157 2.44029 -0.71655 -1.75702 1.36931 -0.30630 2.85036 1.75376 -1.37277 -2.44242 0.71423 0.00075 3.12885 -3.12707 0.00104 -3.13054 0.01670 -0.00563 -3.14157 3.12905 -0.01872 0.00382 3.13924 0.00535 -3.13675 3.14149 -0.00061 -0.00406 3.13370 -3.13951 -0.00175 -0.00052 -3.13830 3.14156 0.00379 0.00711 -3.13360 -3.13498 0.00750 0.03463 -3.09822 3.12851 -0.00434 -0.02899 3.06626 -3.11955 -0.02430 -0.43079 2.68867 2.66121 -0.50251 -3.12564 -0.00093 -0.01185 3.11285 3.13109 0.01516 0.01723 -3.09870 -0.01457 -3.13910 3.11805 -0.00648 0.00372 3.11934 -3.09263 0.02299 -0.00002 0.00005 0.00005 0.00011 -0.00001 -0.00010 0.00006 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00007 0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00005 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00004 0.00001 -0.00005 0.00000 -0.00006 0.00006 -0.00003 0.00018 -0.00014 0.00000 -0.00029 0.00030 0.00006 -0.00019 0.00012 0.00003 -0.00020 0.00017 -0.00001 0.00013 -0.00012 -0.00011 0.00016 -0.00005 -0.00003 -0.00001 0.00005 -0.00003 0.00006 -0.00004 0.00111 0.00097 0.00117 0.00272 0.00292 0.00244 0.00264 0.00257 0.00277 0.00005 0.00002 0.00026 0.00005 0.00059 0.00063 0.00060 0.00064 -0.00038 -0.00054 -0.00050 -0.00049 -0.00065 -0.00061 -0.00051 -0.00068 -0.00063 0.00048 0.00064 0.00064 0.00059 0.00075 0.00075 0.00058 0.00074 0.00074 0.00012 0.00013 0.00027 0.00027 0.00026 0.00027 -0.00042 -0.00029 -0.00059 -0.00046 -0.00054 -0.00041 0.00019 0.00008 0.00018 0.00007 -0.00001 0.00004 0.00000 0.00005 -0.00020 -0.00016 -0.00006 -0.00002 -0.00007 -0.00006 -0.00012 -0.00011 -0.00001 0.00002 -0.00006 -0.00002 0.00008 0.00004 0.00007 0.00003 -0.00053 -0.00033 -0.00052 -0.00033 0.00007 0.00010 0.00034 0.00037 -0.00010 -0.00022 -0.00038 -0.00050 -0.00069 -0.00074 -0.00042 -0.00046 0.00001 0.00007 -0.00021 -0.00016 -0.00004 -0.00023 0.00018 -0.00001 0.00008 0.00003 0.00005 -0.00001 -0.00001 0.00017 0.00010 0.00028 3.51262 3.05622 3.05693 3.54095 1.89280 2.38119 2.61933 2.49134 2.65136 1.94946 2.95006 2.95078 2.08538 2.08976 2.87939 2.08679 2.09585 2.87639 2.09691 2.08780 2.69452 2.64816 2.66244 2.69838 2.06939 2.67066 2.07094 2.69003 2.76899 2.07418 2.09916 2.68159 2.68436 2.85800 2.65387 2.65061 2.66262 2.06767 2.66740 2.07073 2.06776 2.06791 1.89477 1.89649 1.66217 2.10756 1.92724 1.92255 1.87824 2.04011 2.10061 2.10106 2.07825 1.83140 1.96807 1.90782 1.96738 1.90692 1.88126 1.80102 1.97078 1.93217 1.97415 1.92005 1.86649 1.80009 1.93074 1.97116 1.91981 1.97640 1.86639 1.92125 2.25343 2.10840 1.92446 2.25835 2.10028 2.08096 2.13061 2.07160 2.07888 2.10761 2.09668 2.08843 2.11972 2.07504 2.10941 2.09091 2.08286 2.11676 2.13273 2.03369 2.09094 2.03737 2.15382 2.06042 2.05534 2.16710 2.10563 2.06547 2.11205 2.10296 2.11065 2.06866 2.04924 2.10822 2.12560 2.04994 2.10642 2.12653 2.16314 2.12650 1.99331 1.11964 -1.20269 3.10240 -1.57014 1.59766 0.38530 -2.73008 2.75688 -0.35850 3.07441 0.02035 3.13705 -0.00569 -0.07492 3.08937 2.98028 -0.13862 -0.48262 -2.62003 1.57105 -2.63031 1.51547 -0.57664 1.56070 -0.57670 -2.66881 0.48290 -1.56932 2.62264 2.63103 0.57881 -1.51241 -1.56105 2.66992 0.57870 0.30540 -2.85143 2.44056 -0.71628 -1.75676 1.36959 -0.30671 2.85006 1.75317 -1.37323 -2.44296 0.71382 0.00093 3.12893 -3.12689 0.00111 -3.13055 0.01674 -0.00563 -3.14152 3.12885 -0.01888 0.00376 3.13922 0.00528 -3.13681 3.14137 -0.00072 -0.00407 3.13372 -3.13957 -0.00177 -0.00044 -3.13825 -3.14155 0.00382 0.00658 -3.13393 -3.13551 0.00717 0.03470 -3.09812 3.12885 -0.00397 -0.02909 3.06604 -3.11993 -0.02480 -0.43149 2.68794 2.66079 -0.50297 -3.12562 -0.00086 -0.01206 3.11270 3.13104 0.01493 0.01741 -3.09871 -0.01449 -3.13907 3.11810 -0.00648 0.00371 3.11951 -3.09253 0.02327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000018 0.006947 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.822419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 23 2 4 5 19 40 24 7 17 24 39 9 10 25 26 11 27 28 12 29 30 12 13 14 15 31 16 32 16 17 33 34 20 21 24 22 23 22 35 23 36 37 38 1.8588 1.6172 1.6176 1.8735 1.0017 1.2601 1.386 1.3184 1.403 1.0316 1.5611 1.5615 1.1035 1.1059 1.5237 1.1043 1.1091 1.5221 1.1096 1.1048 1.4259 1.4014 1.4089 1.4279 1.0951 1.4132 1.0959 1.4235 1.4652 1.0976 1.1108 1.419 1.4206 1.5124 1.4044 1.4027 1.409 1.0942 1.4115 1.0958 1.0942 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 4 4 5 1 7 6 6 24 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 6 6 15 20 20 21 1 1 22 18 18 22 18 18 23 19 19 20 19 19 21 3 3 7 1 1 1 1 1 1 2 6 7 7 7 8 8 8 8 8 8 9 9 9 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 23 23 23 24 24 24 4 5 19 5 19 19 40 17 24 39 39 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 13 13 11 14 14 15 31 31 16 32 32 16 17 17 15 33 33 15 34 34 21 24 24 22 23 23 22 35 35 23 36 36 20 37 37 21 38 38 7 18 18 108.5803 108.6521 95.2297 120.743 110.4174 110.1689 107.6111 116.8947 120.3627 120.3895 119.0607 104.9373 112.7565 109.311 112.717 109.2621 107.7895 103.1913 112.9134 110.7106 113.104 110.0143 106.9432 103.1396 110.6287 112.9358 110.0015 113.232 106.9348 110.0828 129.1093 120.8022 110.2672 129.3909 120.3365 119.2318 122.0761 118.6913 119.112 120.7543 120.1328 119.6559 121.4505 118.8935 120.8604 119.8036 119.3356 121.2831 122.1865 116.5303 119.8022 116.7497 123.3875 118.0498 117.7731 124.1588 120.6419 118.3542 121.002 120.4917 120.9241 118.5324 117.4191 120.7829 121.7907 117.455 120.6897 121.8384 123.9401 121.8362 114.2106 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 5 19 2 2 4 4 5 5 17 17 7 7 6 6 39 39 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 27 27 28 28 8 8 29 29 30 30 9 9 13 13 9 9 12 12 10 10 11 11 11 11 31 31 12 12 32 32 13 13 17 17 13 13 16 16 21 21 24 24 20 20 24 24 20 20 21 21 1 1 23 23 1 1 22 22 18 18 35 35 18 18 36 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 2 2 2 19 19 19 19 19 19 7 7 17 17 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 40 40 40 22 23 22 23 22 23 24 39 15 34 3 18 3 18 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 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0.9873 -177.5424 -0.8349 -179.857 178.6511 -0.371 0.2131 178.7248 -177.1944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2578999999998 AuxInfo=1/0/N:8,10,9,16,14,20,21,22,23,13,17,15,12,18,11,19,24,6,7,3,2,4,5,1/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1,23.1/rA:40SOO1O1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s6;;s8;s8;s9;s10s11;s11;s12;s13;s14s15;s6s15;;s1;s18;s18;s19s20;s19s21;s3s7s18;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s20;s21;s22;s23;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.688849 0.000000 6.748478 7.434033 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4.295323 5.678916 2.417545 1.523718 2.419403 0.000000 13.338366 13.464151 7.530789 14.294178 13.734477 5.123480 6.455248 2.415747 2.418027 1.522116 1.425861 0.000000 11.179786 11.419048 5.087863 12.024202 11.687363 2.896323 4.281389 3.781466 2.641853 3.749333 1.401358 2.458309 0.000000 12.809149 12.838509 7.563601 13.885643 13.113524 4.891505 6.089402 3.788103 3.753139 2.650250 2.459168 1.408931 2.855109 0.000000 10.520671 10.651910 5.118536 11.515734 10.927404 2.427192 3.676303 4.783364 3.906353 4.335605 2.440732 2.828916 1.427927 2.467295 0.000000 11.420000 11.440719 6.471001 12.526048 11.717920 3.699137 4.790011 4.773209 4.324772 3.897615 2.816668 2.433053 2.465149 1.413227 1.423536 0.000000 9.069892 9.200623 4.121558 10.099381 9.479291 1.318399 2.304866 6.176790 5.161598 5.800323 3.793529 4.293673 2.523721 3.793289 1.465227 2.487769 0.000000 4.652578 5.172722 2.426066 5.431452 5.423554 3.747900 2.448708 10.308040 8.977897 10.303491 7.996310 8.870280 6.597426 8.537648 6.119554 7.225946 4.748628 0.000000 1.873514 2.756781 5.032406 2.870465 2.866419 6.440015 5.072775 13.055569 11.749325 12.987255 10.727104 11.521119 9.325999 11.051321 8.716443 9.679930 7.280092 2.779099 0.000000 4.128350 4.681604 2.866192 4.543491 5.241795 4.879688 3.686786 11.269944 9.860065 11.355440 9.001008 9.965497 7.621348 9.724042 7.283017 8.447421 5.968526 1.418981 2.404164 0.000000 4.127139 4.688368 3.682351 5.244745 4.530500 4.293978 2.935634 10.883780 9.668849 10.749225 8.553745 9.267956 7.164608 8.754467 6.460478 7.383035 5.021783 1.420554 2.405307 2.456655 0.000000 2.820796 3.504271 4.261272 3.153810 4.109126 6.151659 4.870618 12.637520 11.245873 12.680369 10.347831 11.263688 8.957979 10.940237 8.527671 9.620572 7.155642 2.456984 1.404389 1.408993 2.843517 0.000000 2.815430 3.513960 4.854101 4.104349 3.136306 5.696254 4.327001 12.293356 11.079258 12.138120 9.960064 10.648467 8.571554 10.083083 7.833026 8.695057 6.382677 2.458690 1.402678 2.842275 1.411502 2.480318 0.000000 6.162783 6.614365 1.260122 6.873907 6.901308 2.419803 1.403031 8.842090 7.484683 8.902040 6.555127 7.507449 5.165668 7.306461 4.845605 6.072619 3.596263 1.512385 4.289636 2.496530 2.582602 3.808897 3.867853 0.000000 15.826820 16.092654 9.336093 16.568255 16.349048 7.589050 8.973408 1.103522 2.233310 2.233170 3.365171 3.363236 4.715172 4.722351 5.773819 5.763694 7.157998 11.194516 13.959942 12.090393 11.839545 13.475153 13.250764 9.707844 0.000000 15.048081 15.446017 8.775897 15.849084 15.425825 6.901703 8.257690 1.105862 2.191322 2.191035 2.904125 2.902099 4.137263 4.142530 5.090561 5.080523 6.435491 10.487242 13.204766 11.495141 10.991615 12.843771 12.392542 9.047055 1.785042 0.000000 13.419138 13.853573 6.793608 14.059259 13.976515 5.440317 6.766637 2.235829 1.104272 3.420592 2.204913 3.299921 2.935937 4.554088 4.302621 4.944955 5.388970 8.788301 11.553094 9.620376 9.525562 11.008986 10.927061 7.292368 2.793454 2.428511 0.000000 13.808563 14.018337 7.199526 14.467449 14.478990 5.723906 7.067908 2.211744 1.109076 2.984124 2.169915 3.020289 3.095766 4.298707 4.359578 4.830451 5.538521 9.164757 11.937275 9.937405 9.966268 11.335974 11.364180 7.662709 2.450822 3.077441 1.778564 0.000000 15.273276 15.299048 9.266893 16.180861 15.755322 7.048077 8.389075 2.211464 2.982688 1.109634 3.020376 2.168765 4.293456 3.105240 4.840264 4.351706 6.279339 10.768460 13.446144 11.765616 11.265766 13.093150 12.644918 9.368295 2.449852 3.077151 4.033676 3.097337 0.000000 15.438667 15.598121 9.628903 16.416373 15.752657 7.262420 8.586850 2.236875 3.421746 1.104816 3.303028 2.205477 4.553659 2.946162 4.957875 4.297299 6.405927 10.998570 13.633576 12.117233 11.335437 13.413374 12.707410 9.639383 2.792834 2.429127 4.233831 4.035598 1.779354 0.000000 10.665700 10.996153 4.245453 11.395015 11.257986 2.570037 3.904017 4.336677 2.955081 4.607892 2.189264 3.463300 1.095078 3.949907 2.177062 3.448898 2.733520 6.022830 8.794975 6.934787 6.751003 8.308810 8.156722 4.531888 5.176200 4.650928 2.908345 3.266217 5.128348 5.463042 0.000000 13.540398 13.502241 8.575611 14.682964 13.776666 5.848407 6.970122 4.326673 4.600107 2.944697 3.457274 2.182935 3.951005 1.095901 3.458810 2.180179 4.666988 9.405166 11.828072 10.623116 9.520526 11.794667 10.805922 8.242376 5.165831 4.639522 5.453222 5.123052 3.258940 2.897980 5.045761 0.000000 11.117818 11.048714 6.808593 12.323546 11.325947 4.004650 4.847939 5.806566 5.421218 4.814813 3.914226 3.429152 3.456483 2.178055 2.182249 1.097613 2.689090 7.195339 9.457788 8.467671 7.166694 9.538162 8.396684 6.217550 6.789782 6.074855 6.030384 5.907780 5.209167 5.076986 4.348278 2.508927 0.000000 8.790831 8.804986 4.738818 9.953934 9.089911 2.128931 2.554296 6.965045 6.086461 6.394871 4.639104 4.873844 3.495388 4.072772 2.198830 2.661249 1.110830 4.821044 7.091938 6.110860 4.814225 7.156188 6.078923 3.954341 7.965397 7.207685 6.390232 6.478551 6.839874 6.887951 3.829804 4.751025 2.386680 0.000000 5.004423 5.495964 2.533633 5.161974 6.221723 4.949462 3.963724 11.014069 9.543459 11.202508 8.818724 9.879846 7.483180 9.777105 7.330166 8.577977 6.134468 2.164583 3.410562 1.094163 3.436928 2.184166 3.935812 2.647869 11.764701 11.286861 9.266655 9.528488 11.568808 12.031093 6.697360 10.728028 8.721257 6.442616 0.000000 4.976116 5.490761 4.018112 6.200148 5.105735 3.930091 2.692564 10.351607 9.238438 10.139810 8.043417 8.647506 6.689405 8.047611 5.864629 6.672347 4.445402 2.195128 3.396237 3.455195 1.095776 3.938240 2.161165 2.834502 11.351527 10.406199 9.135534 9.630188 10.704623 10.647206 6.405868 8.759663 6.387163 4.118783 4.346241 0.000000 2.933461 3.570254 4.942711 2.705952 4.419641 7.061013 5.832276 13.432466 11.999136 13.529635 11.175046 12.141295 9.801027 11.873394 9.448910 10.576015 8.109877 3.458793 2.177742 2.192491 3.937334 1.094220 3.462034 4.688577 14.227900 13.665692 11.734599 12.025387 13.909563 14.301816 9.096026 12.747702 10.527954 8.156663 2.549035 5.031655 0.000000 2.923459 3.592966 5.822079 4.404170 2.674590 6.357596 5.026777 12.861043 11.724946 12.629538 10.540642 11.127638 9.176605 10.461699 8.330529 9.065976 6.889197 3.461188 2.175271 3.935848 2.195321 3.461538 1.094290 4.772806 13.854332 12.914312 11.599119 12.073408 13.165281 13.124654 8.852071 11.108705 8.661187 6.448611 5.029299 2.512483 4.348886 0.000000 6.572596 6.714225 3.250678 7.674312 7.003353 2.105227 1.031634 8.611307 7.471394 8.317782 6.222190 6.814081 4.861004 6.240755 3.985214 4.860307 2.520630 2.573815 4.822203 3.896153 2.593391 4.872851 3.903232 2.106866 9.573864 8.821597 7.523607 7.762491 8.773207 8.915445 4.669895 7.008975 4.682759 2.296505 4.391750 2.157169 5.894225 4.455798 0.000000 2.363233 1.001651 8.388856 3.024770 3.063942 9.550375 8.185378 16.194129 14.915704 15.935521 13.796583 14.439843 12.413271 13.790100 11.629037 12.389817 10.177387 6.163841 3.659614 5.627720 5.650178 4.389716 4.418952 7.612320 17.088305 16.441345 14.855153 15.011360 16.269274 16.568676 11.996849 14.431763 11.966841 9.751957 6.404669 6.420986 4.307928 4.365465 7.691205 0.000000 0.9019970 0.0517173 0.0498529 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= 250 251 253 253 253 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 11527 LenP2D= 35799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.84D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1463.42911330274 -1463.19166378411 0.237449518630 -1463.84187095585 -0.650207171740 -1463.27725117716 0.564619778691 -1464.10802321703 -0.830772039872 -1464.13317653313 -0.025153316095 -1464.16039816627 -0.027221633141 -1464.16271540602 -0.002317239756 -1464.16288710984 -0.000171703814 -1464.16290751844 -0.000020408606 -1464.16291569160 -0.000008173159 -1464.16279309744 0.000122594166 -1464.16280000545 -0.000006908013 -1464.16279583600 0.000004169453 -1464.16280094945 -0.000005113454 -1464.16280113488 -0.000000185432 -1464.16280113635 -0.000000001471 -1464.16280113643 -0.000000000078 -1464.16280113650 -0.000000000071 -1464.16280113647 0.000000000035 -1464.16280114 20 1.460369120352e+03 -7.342489222419e+03 2.463261177431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00672260e+00 1.57452630e+00 9.36561413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.090238087 0.055217984 0.032180686 -0.037131746 0.049370379 0.016016946 -0.026907073 -0.063186738 -0.029726329 0.083815755 -0.126664058 0.127864796 0.082066957 0.028751047 -0.179184822 0.000322834 -0.003297368 -0.001644558 0.003512027 -0.009987166 -0.004938069 -0.008432566 -0.005137341 -0.002465757 0.000992810 -0.009068121 -0.004342354 -0.008419438 0.003857951 0.001796227 -0.006784565 0.001442991 0.000657983 -0.003918429 -0.008666948 -0.004122954 0.006044004 -0.005595851 -0.002634104 0.002948570 0.008955736 0.004275526 0.020403709 0.000356026 0.000223577 -0.004194040 0.007840533 0.003728703 -0.017990891 -0.000683553 -0.000354856 -0.014852418 -0.002061086 -0.000854808 -0.056384744 -0.010733517 -0.005849704 0.002120276 -0.003937174 0.004950037 0.001781034 0.002332332 -0.005679694 0.007360174 -0.005287821 0.015871295 0.007335361 0.009657939 -0.013641027 0.022007367 0.068228265 0.032195838 -0.000952493 -0.000834742 0.000386251 -0.000918433 -0.000247496 -0.000915159 0.000845783 -0.000744225 -0.000771672 0.000846720 -0.001085214 -0.000101996 -0.000950093 0.001035952 0.001232890 -0.000954071 0.001606223 0.000035313 0.003004285 -0.000094073 -0.000045863 -0.003518103 0.004539203 0.002156253 0.004333825 0.004480033 0.002149211 0.006607034 0.002900604 0.001408467 -0.000653542 -0.000786637 0.001202513 -0.000709167 0.000645734 -0.001395498 0.000995361 0.001099676 -0.001454028 0.000980246 -0.000699683 0.001718410 0.003398485 0.002164090 0.001094434 0.022187283 0.004316117 0.008977895 0.179184822 0.030804262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1464.25392560261 -1464.25397667056 -0.000051067952 -1464.25396251312 0.000014157436 -1464.25397891692 -0.000016403793 -1464.25418182949 -0.000202912575 -1464.25418634668 -0.000004517188 -1464.25417966787 0.000006678812 -1464.25418811694 -0.000008449069 -1464.25418865660 -0.000000539663 -1464.25418867598 -0.000000019380 -1464.25418867683 -0.000000000853 -1464.25418867701 -0.000000000177 -1464.25418867712 -0.000000000109 -1464.25418868 13 1.458164647378e+03 -7.245633157884e+03 2.416496214230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.330208 -18.811673 -18.794313 -18.794220 -18.754792 -14.082719 -14.054177 -10.025162 -9.986346 -9.960875 -9.959331 -9.958554 -9.956701 -9.956375 -9.947055 -9.928225 -9.918792 -9.918725 -9.915747 -9.914241 -9.908869 -9.907327 -9.903994 -9.903213 -7.920770 -5.940355 -5.939462 -5.937876 -1.013295 -0.981391 -0.934825 -0.927247 -0.910391 -0.833031 -0.808974 -0.793663 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0.296944 0.302774 0.308954 0.314323 0.322373 0.325497 0.334406 0.337164 0.341829 0.345747 0.352624 0.359032 0.361626 0.362729 0.365870 0.371233 0.374276 0.380257 0.385448 0.391152 0.392527 0.404802 0.407025 0.410326 0.414183 0.417856 0.419224 0.431063 0.439962 0.443184 0.447532 0.461392 0.466404 0.470815 0.479387 0.495867 0.506264 0.508606 0.515459 0.523255 0.540597 0.554652 0.558091 0.572505 0.580476 0.583307 0.587280 0.589259 0.592840 0.607900 0.621026 0.624031 0.633528 0.637763 0.667602 0.677327 0.691735 0.694201 0.708230 0.718192 0.722534 0.739182 0.744767 0.759119 0.763239 0.779801 0.783858 0.797969 0.804498 0.821386 0.836735 0.853879 0.868571 0.877640 0.901626 0.905561 0.937838 0.940791 0.945467 0.956053 0.959197 0.974474 0.978334 0.997867 1.014015 1.017516 1.028405 1.050698 1.059811 1.070892 1.087348 1.090344 1.112646 1.123653 1.148158 1.156240 1.161006 1.188039 1.205787 1.220516 1.283020 1.292566 1.319040 1.326506 1.376328 1.382460 1.426036 1.429547 1.444480 1.529575 1.577859 1.671889 4.996799 5.038292 5.070017 7.295882 22.243083 22.294636 22.462753 22.508536 22.531671 22.539134 22.546407 22.579718 22.613042 22.617236 22.634768 22.673528 22.674990 22.680834 22.737645 22.740304 22.795498 31.416603 31.523867 41.344273 41.399443 41.437694 41.538145 191.527889 121.098357 29.119337 29.118343 29.118351 29.117312 22.044953 22.046520 15.956570 15.953044 15.954029 15.954397 15.953543 15.954627 15.954404 15.954258 15.954734 15.955029 15.954077 15.953547 15.954708 15.953383 15.957158 15.957172 15.958483 18.407878 17.470505 17.476434 17.477147 2.583750 2.254274 2.390159 2.776970 2.869733 1.574877 1.706067 1.691043 1.642128 1.711400 1.639740 1.629093 1.867989 2.064570 1.560358 1.863235 1.577408 1.702278 1.565452 1.588135 1.396781 1.286134 1.606234 1.663395 1.877169 1.959978 1.333078 1.413943 1.356477 0.968908 1.379733 2.267098 1.302062 1.402492 1.469829 1.797703 1.396479 1.920420 1.486916 1.351386 1.001978 1.987649 1.274576 1.420333 1.329758 1.473374 1.368643 1.348589 1.251889 2.178331 1.345812 2.161240 1.856461 1.402994 1.888318 2.155258 2.477840 1.487459 1.859147 1.191158 2.398017 1.600326 3.069465 2.159179 1.868252 1.440914 2.711446 1.412051 2.394350 2.354560 1.901352 3.023160 1.461994 1.488968 1.957503 1.688710 1.175788 1.305634 1.072067 1.575120 1.323210 1.247059 1.528930 1.327353 1.317749 1.229204 1.884529 1.230532 1.382151 1.666024 1.358536 1.176076 1.240021 1.115259 1.329604 1.299213 1.114773 1.176461 1.620633 1.511551 1.503370 1.499655 1.257539 1.383705 1.359903 1.604356 1.625788 1.432483 1.700804 1.485935 1.763446 1.583743 1.462227 1.414854 1.573425 1.441702 1.641806 1.728299 1.376628 1.705038 1.838317 1.925385 1.847707 1.674304 1.971803 2.021156 1.797323 1.791935 2.209803 1.971691 2.077588 1.669324 1.825433 1.674302 1.966047 2.309211 1.986673 2.005819 2.455111 1.910204 2.183444 2.390488 1.966953 2.382172 2.013239 1.782636 3.040580 2.376187 2.266932 1.924808 2.813571 2.149454 1.694482 2.130046 2.154185 2.093548 3.126293 2.946313 2.432669 2.314465 2.396437 2.337761 2.337417 2.871457 2.070229 2.883030 2.253214 2.326109 2.561714 2.351249 2.438795 2.556998 2.267777 2.459273 2.411456 2.537110 2.409706 2.573899 2.552264 2.855592 2.681303 2.475662 2.722915 2.895376 2.699902 2.598939 3.065806 2.880798 3.049995 2.897300 3.034947 3.080103 3.044383 2.858040 2.961472 3.013004 3.088188 2.976935 2.902120 2.727548 2.702911 2.607978 2.637406 2.872950 2.719580 2.934560 2.920144 2.655156 2.623201 2.711071 2.721677 2.814037 4.390834 3.356611 2.850883 2.982839 4.235505 3.643147 2.882615 2.966431 2.902214 3.933578 4.777739 5.140341 13.805952 13.877402 13.878524 29.711341 57.410005 57.413435 57.409975 57.415089 57.407509 57.402892 57.412743 57.408666 57.393572 57.407955 57.398955 57.376743 57.396581 57.385119 57.392162 57.390313 57.384902 80.093219 80.046949 105.861234 105.855707 105.853188 105.844902 495.320448 1.458164647378D+03 PT12748.900S 2018-04-10T13:18:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.151281 -0.631893 -0.143642 -0.539065 -0.520930 0.070385 -0.396290 -0.450458 -0.558990 -0.552999 0.275501 0.264248 -0.537116 -0.403082 0.479867 -0.421170 -0.408763 0.268721 -0.095040 -0.353674 -0.354691 -0.224066 -0.210527 0.113362 0.228611 0.228639 0.235035 0.235008 0.232718 0.232757 0.294932 0.247556 0.225983 0.217191 0.267759 0.267995 0.281239 0.281337 0.298419 0.403851 0.00000 -14.08272 -14.05418 -10.02516 -9.98635 -9.96087 -9.95933 -9.95855 -9.95670 -9.95638 -9.94705 -9.92823 -9.91879 -9.91873 -9.91575 -9.91424 -9.90887 -9.90733 -9.90399 -9.90321 -7.92077 -5.94035 -5.93946 -5.93788 -1.01330 -0.98139 -0.93482 -0.92725 -0.91039 -0.83303 -0.80897 -0.79366 -0.75187 -0.74046 -0.72530 -0.69517 -0.67513 -0.66254 -0.63618 -0.60750 -0.59856 -0.58214 -0.56158 -0.55948 -0.52862 -0.52772 -0.51149 -0.49396 -0.48734 -0.47557 -0.46039 -0.45390 -0.43652 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1.17449 0.81405 0.78896 0.22298 0.89637 0.84852 0.75622 0.11149 0.03893 0.17309 0.51505 0.26440 0.51443 0.25909 0.51252 0.25317 0.51010 0.26015 0.50951 0.26158 0.51251 0.25696 0.51055 0.19728 0.51583 0.24140 0.51557 0.26235 0.51362 0.28088 0.50703 0.20403 0.51422 0.24146 0.50583 0.20582 0.50607 0.20658 0.49370 0.21707 0.47322 0.14169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.995492 -0.568064 -0.216559 -0.497193 -0.499507 0.059670 -0.409943 -0.445467 -0.551545 -0.546468 0.311177 0.297272 -0.565480 -0.427989 0.481176 -0.401730 -0.397147 0.282962 -0.043089 -0.333847 -0.344496 -0.229381 -0.241043 0.174890 0.220544 0.226483 0.234312 0.229751 0.228915 0.230524 0.292172 0.242771 0.222079 0.205497 0.288945 0.244315 0.288342 0.287342 0.289227 0.385089 0.00000 -2.16705088e+00 1.65779450e+00 6.22828766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5081 4.2137 1.5831 7.1134 -151.7137 -144.7968 -151.4574 3.3616 14.2767 0.1891 -2.3911 4.5259 -2.1347 3.3616 14.2767 0.1891 -621.1115 24.0276 -10.9343 -77.6758 37.1901 138.4366 -46.8921 -8.4371 6.7989 9.6369 -25028.2343 -1322.4302 -400.8913 599.0649 1186.1299 -119.6346 2.4708 -5.5149 10.4176 -4282.7805 -4280.9216 -289.7236 195.8404 39.5081 -6.1037 0 -1464.2541887 9.775E-9 3.507E-5 -1.7777316,3.3648615,-1.5871298,2.4992679,10.6143415,0.1405717 C01 [X(C17H16N2O4S1)] -2.1670509 1.6577945 0.6228288 @ 0.000078631 0.000041797 0.000030358 0.000041569 -0.000023924 -0.000012479 0.000017561 0.000100247 -0.000016765 0.000019747 -0.000040026 0.000022525 -0.000018537 0.000048021 -0.000030348 -0.000086146 0.000005103 0.000011584 0.000076678 0.000054406 0.000002422 0.000010564 0.000004169 0.000004252 -0.000001299 0.000033891 0.000003661 0.000012110 -0.000008789 -0.000004608 -0.000001022 -0.000014462 -0.000003643 0.000004379 0.000018123 -0.000002282 0.000008926 0.000001925 0.000004641 -0.000031581 -0.000012027 0.000002845 -0.000051623 0.000008719 0.000010434 0.000043927 -0.000013402 0.000007761 0.000076081 -0.000030471 -0.000017999 -0.000046208 0.000109861 -0.000071429 -0.000137119 -0.000012723 -0.000003683 0.000060751 -0.000037845 0.000027460 -0.000010096 -0.000041955 0.000038723 0.000005197 0.000000575 -0.000003271 0.000038180 0.000000963 -0.000013602 -0.000004064 -0.000178292 0.000045975 -0.000011521 -0.000006710 -0.000011516 -0.000002982 0.000002504 0.000007267 0.000000054 -0.000013326 -0.000005891 0.000002521 -0.000003074 -0.000009147 0.000004490 -0.000005213 0.000000581 -0.000009638 0.000001118 0.000005036 -0.000002452 -0.000000467 -0.000006199 0.000005790 0.000001215 0.000002931 -0.000008491 0.000001551 0.000004643 -0.000016477 0.000008882 0.000005137 -0.000028794 0.000001630 -0.000016585 0.000013202 0.000004478 -0.000021428 -0.000004519 -0.000000623 -0.000002432 -0.000001342 0.000003151 0.000007023 -0.000030008 -0.000007447 0.000002117 -0.000016439 -0.000001550 0.000005934 328.2578999999998 AuxInfo=1/0/N:8,10,9,16,14,20,21,22,23,13,17,15,12,18,11,19,24,6,7,3,2,4,5,1/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1,23.1/rA:40SOO1O1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s6;;s8;s8;s9;s10s11;s11;s12;s13;s14s15;s6s15;;s1;s18;s18;s19s20;s19s21;s3s7s18;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s20;s21;s22;s23;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292008 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2578999999998 0 1 AuxInfo=1/0/N:8,10,9,16,14,20,21,22,23,13,17,15,12,18,11,19,24,6,7,3,2,4,5,1/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1,23.1/rA:40SOO1O1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s6;;s8;s8;s9;s10s11;s11;s12;s13;s14s15;s6s15;;s1;s18;s18;s19s20;s19s21;s3s7s18;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s20;s21;s22;s23;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20088.inp" -scrdir="/scratch/" chk=000292008-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 000292008 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000038 0.040066 0.008628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.475434e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.7181017254 280 652 280 90 90 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2578999999998 AuxInfo=1/0/N:8,10,9,16,14,20,21,22,23,13,17,15,12,18,11,19,24,6,7,3,2,4,5,1/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1,23.1/rA:40SOO1O1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s6;;s8;s8;s9;s10s11;s11;s12;s13;s14s15;s6s15;;s1;s18;s18;s19s20;s19s21;s3s7s18;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s20;s21;s22;s23;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.858752 0.000000 6.865760 7.408173 0.000000 1.617247 2.825972 7.329632 0.000000 1.617567 2.827484 7.728232 2.811859 0.000000 8.287802 8.553742 2.812480 9.176671 8.824357 0.000000 6.911130 7.188822 2.351729 7.843575 7.460956 1.386018 0.000000 14.914048 15.199213 8.554654 15.705901 15.380672 6.661285 8.044561 0.000000 13.619260 13.917176 7.105572 14.338468 14.178393 5.431470 6.806264 1.561133 0.000000 14.816910 14.956942 8.815235 15.734581 15.227504 6.559296 7.915425 1.561530 2.476334 0.000000 12.580252 12.804410 6.405048 13.420458 13.070251 4.295323 5.678916 2.417545 1.523719 2.419403 0.000000 13.338365 13.464150 7.530789 14.294178 13.734477 5.123480 6.455248 2.415748 2.418027 1.522116 1.425861 0.000000 11.179786 11.419047 5.087862 12.024203 11.687363 2.896322 4.281389 3.781466 2.641854 3.749332 1.401357 2.458309 0.000000 12.809149 12.838508 7.563601 13.885644 13.113524 4.891504 6.089402 3.788104 3.753140 2.650250 2.459168 1.408931 2.855109 0.000000 10.520671 10.651909 5.118535 11.515734 10.927404 2.427191 3.676304 4.783364 3.906353 4.335605 2.440731 2.828916 1.427928 2.467295 0.000000 11.419999 11.440718 6.471000 12.526048 11.717920 3.699137 4.790012 4.773210 4.324773 3.897614 2.816668 2.433053 2.465149 1.413227 1.423535 0.000000 9.069892 9.200623 4.121558 10.099382 9.479291 1.318399 2.304867 6.176790 5.161598 5.800322 3.793528 4.293672 2.523721 3.793289 1.465227 2.487769 0.000000 4.652577 5.172721 2.426067 5.431452 5.423554 3.747900 2.448707 10.308040 8.977897 10.303491 7.996310 8.870280 6.597426 8.537649 6.119554 7.225946 4.748629 0.000000 1.873513 2.756781 5.032407 2.870465 2.866419 6.440016 5.072774 13.055569 11.749326 12.987254 10.727103 11.521119 9.325999 11.051321 8.716443 9.679930 7.280093 2.779098 0.000000 4.128350 4.681604 2.866192 4.543491 5.241795 4.879689 3.686786 11.269945 9.860065 11.355440 9.001008 9.965498 7.621349 9.724043 7.283018 8.447421 5.968527 1.418981 2.404164 0.000000 4.127138 4.688368 3.682351 5.244745 4.530500 4.293979 2.935634 10.883781 9.668850 10.749225 8.553745 9.267956 7.164609 8.754468 6.460479 7.383036 5.021784 1.420554 2.405307 2.456655 0.000000 2.820795 3.504271 4.261272 3.153810 4.109127 6.151659 4.870617 12.637519 11.245873 12.680369 10.347830 11.263688 8.957978 10.940237 8.527670 9.620571 7.155642 2.456983 1.404389 1.408992 2.843516 0.000000 2.815430 3.513959 4.854101 4.104349 3.136305 5.696255 4.327001 12.293356 11.079259 12.138120 9.960063 10.648467 8.571555 10.083083 7.833026 8.695057 6.382678 2.458690 1.402678 2.842275 1.411502 2.480317 0.000000 6.162783 6.614364 1.260122 6.873906 6.901308 2.419803 1.403030 8.842091 7.484684 8.902039 6.555127 7.507449 5.165668 7.306461 4.845605 6.072619 3.596264 1.512385 4.289636 2.496530 2.582601 3.808896 3.867853 0.000000 15.826819 16.092653 9.336093 16.568255 16.349048 7.589050 8.973408 1.103522 2.233309 2.233170 3.365172 3.363236 4.715172 4.722351 5.773819 5.763694 7.157998 11.194517 13.959942 12.090393 11.839545 13.475152 13.250764 9.707844 0.000000 15.048081 15.446017 8.775897 15.849084 15.425826 6.901703 8.257691 1.105861 2.191321 2.191035 2.904126 2.902100 4.137264 4.142531 5.090562 5.080524 6.435491 10.487242 13.204766 11.495141 10.991616 12.843771 12.392543 9.047056 1.785041 0.000000 13.419138 13.853573 6.793608 14.059259 13.976514 5.440316 6.766637 2.235829 1.104272 3.420592 2.204913 3.299921 2.935937 4.554089 4.302621 4.944955 5.388970 8.788301 11.553094 9.620376 9.525562 11.008986 10.927061 7.292368 2.793454 2.428511 0.000000 13.808563 14.018337 7.199526 14.467449 14.478990 5.723905 7.067909 2.211744 1.109076 2.984124 2.169916 3.020289 3.095766 4.298708 4.359579 4.830451 5.538521 9.164757 11.937275 9.937406 9.966268 11.335974 11.364181 7.662710 2.450822 3.077441 1.778564 0.000000 15.273276 15.299048 9.266893 16.180862 15.755323 7.048077 8.389076 2.211465 2.982688 1.109634 3.020376 2.168766 4.293457 3.105240 4.840264 4.351706 6.279339 10.768461 13.446145 11.765617 11.265766 13.093150 12.644919 9.368295 2.449852 3.077151 4.033677 3.097338 0.000000 15.438666 15.598120 9.628903 16.416373 15.752656 7.262419 8.586850 2.236875 3.421745 1.104816 3.303028 2.205477 4.553658 2.946162 4.957874 4.297299 6.405926 10.998570 13.633576 12.117233 11.335437 13.413373 12.707410 9.639383 2.792834 2.429128 4.233831 4.035598 1.779353 0.000000 10.665701 10.996153 4.245452 11.395016 11.257986 2.570037 3.904018 4.336676 2.955082 4.607892 2.189264 3.463299 1.095078 3.949908 2.177062 3.448899 2.733521 6.022831 8.794976 6.934788 6.751003 8.308810 8.156722 4.531888 5.176200 4.650928 2.908345 3.266217 5.128349 5.463042 0.000000 13.540398 13.502241 8.575610 14.682964 13.776666 5.848406 6.970122 4.326673 4.600107 2.944696 3.457274 2.182935 3.951005 1.095901 3.458810 2.180179 4.666987 9.405166 11.828072 10.623116 9.520526 11.794667 10.805922 8.242376 5.165830 4.639523 5.453222 5.123051 3.258939 2.897980 5.045761 0.000000 11.117818 11.048713 6.808593 12.323547 11.325947 4.004650 4.847939 5.806566 5.421218 4.814813 3.914225 3.429151 3.456483 2.178055 2.182248 1.097612 2.689089 7.195339 9.457788 8.467672 7.166694 9.538162 8.396684 6.217550 6.789782 6.074855 6.030383 5.907780 5.209167 5.076985 4.348278 2.508927 0.000000 8.790830 8.804985 4.738818 9.953934 9.089911 2.128931 2.554296 6.965045 6.086461 6.394871 4.639104 4.873843 3.495387 4.072772 2.198830 2.661249 1.110830 4.821044 7.091938 6.110860 4.814226 7.156187 6.078923 3.954340 7.965396 7.207685 6.390231 6.478551 6.839874 6.887950 3.829804 4.751025 2.386680 0.000000 5.004423 5.495964 2.533633 5.161974 6.221723 4.949462 3.963723 11.014069 9.543459 11.202507 8.818723 9.879845 7.483180 9.777104 7.330166 8.577977 6.134468 2.164582 3.410562 1.094162 3.436927 2.184166 3.935812 2.647869 11.764701 11.286861 9.266654 9.528488 11.568808 12.031093 6.697360 10.728027 8.721257 6.442616 0.000000 4.976116 5.490761 4.018112 6.200148 5.105735 3.930091 2.692564 10.351606 9.238438 10.139809 8.043416 8.647506 6.689404 8.047610 5.864628 6.672346 4.445402 2.195128 3.396237 3.455196 1.095776 3.938240 2.161166 2.834502 11.351526 10.406199 9.135533 9.630188 10.704623 10.647206 6.405868 8.759663 6.387163 4.118783 4.346241 0.000000 2.933460 3.570254 4.942711 2.705952 4.419642 7.061013 5.832275 13.432465 11.999136 13.529635 11.175046 12.141295 9.801026 11.873394 9.448910 10.576014 8.109877 3.458792 2.177742 2.192491 3.937333 1.094220 3.462033 4.688576 14.227900 13.665692 11.734598 12.025387 13.909563 14.301815 9.096026 12.747702 10.527953 8.156662 2.549035 5.031655 0.000000 2.923459 3.592966 5.822078 4.404170 2.674589 6.357596 5.026777 12.861044 11.724946 12.629537 10.540642 11.127637 9.176605 10.461699 8.330529 9.065976 6.889198 3.461188 2.175270 3.935848 2.195320 3.461538 1.094290 4.772806 13.854333 12.914312 11.599119 12.073409 13.165281 13.124653 8.852071 11.108705 8.661187 6.448611 5.029299 2.512483 4.348885 0.000000 6.572596 6.714224 3.250678 7.674312 7.003353 2.105227 1.031635 8.611308 7.471395 8.317782 6.222190 6.814082 4.861005 6.240755 3.985214 4.860307 2.520631 2.573815 4.822202 3.896154 2.593391 4.872850 3.903232 2.106866 9.573864 8.821598 7.523607 7.762492 8.773208 8.915445 4.669896 7.008976 4.682759 2.296505 4.391750 2.157168 5.894225 4.455798 0.000000 2.363233 1.001651 8.388856 3.024769 3.063942 9.550376 8.185377 16.194129 14.915704 15.935520 13.796582 14.439843 12.413271 13.790100 11.629037 12.389817 10.177387 6.163840 3.659613 5.627719 5.650178 4.389716 4.418951 7.612319 17.088305 16.441345 14.855152 15.011360 16.269274 16.568675 11.996849 14.431763 11.966841 9.751956 6.404668 6.420986 4.307928 4.365464 7.691204 0.000000 C17H16N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2578999999998 AuxInfo=1/0/N:8,10,9,16,14,20,21,22,23,13,17,15,12,18,11,19,24,6,7,3,2,4,5,1/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,22.1,23.1/rA:40SOO1O1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s6;;s8;s8;s9;s10s11;s11;s12;s13;s14s15;s6s15;;s1;s18;s18;s19s20;s19s21;s3s7s18;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s20;s21;s22;s23;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9019969 0.0517173 0.0498529 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= 16290 NPrTT= 83172 LenC2= 11527 LenP2D= 35799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.84D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1463.46785416489 -1462.58575345680 0.882100708091 -1461.11538159139 1.470371865415 -1463.70412858448 -2.588746993094 -1463.63319891639 0.070929668087 -1464.18513924887 -0.551940332482 -1464.23850884300 -0.053369594122 -1464.24779587421 -0.009287031211 -1464.25178507997 -0.003989205763 -1464.25369877088 -0.001913690912 -1464.25395959036 -0.000260819474 -1464.25400024246 -0.000040652102 -1464.25401020440 -0.000009961943 -1464.25401291291 -0.000002708509 -1464.25419034860 -0.000177435688 -1464.25419046605 -0.000000117451 -1464.25419047142 -0.000000005366 -1464.25419071903 -0.000000247613 -1464.25419076861 -0.000000049581 -1464.25419077530 -0.000000006689 -1464.25419077545 -0.000000000149 -1464.25419077553 -0.000000000084 -1464.25419077557 -0.000000000034 -1464.25419078 23 1.458164619585e+03 -7.245633105575e+03 2.416496193489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943489. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.28D+03 2.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 3.39D+02 4.11D+00. 120 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.09D+00 1.57D-01. 120 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.31D-03 6.04D-03. 99 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.19D-07 5.21D-05. 18 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.80D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 5.13D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 600 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.166 -17.238 228.492 -0.772 6.475 129.933 779.705 -87.391 571.512 13.715 35.833 267.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3433.200S 2018-04-10T13:33:21.000+02:00 -88.33021 -18.81167 -18.79431 -18.79422 -18.75479 -14.08272 -14.05418 -10.02516 -9.98635 -9.96088 -9.95933 -9.95855 -9.95670 -9.95638 -9.94706 -9.92822 -9.91879 -9.91872 -9.91575 -9.91424 -9.90887 -9.90733 -9.90399 -9.90321 -7.92077 -5.94036 -5.93946 -5.93788 -1.01330 -0.98139 -0.93482 -0.92725 -0.91039 -0.83303 -0.80897 -0.79366 -0.75187 -0.74046 -0.72530 -0.69517 -0.67513 -0.66254 -0.63618 -0.60750 -0.59856 -0.58214 -0.56158 -0.55948 -0.52862 -0.52772 -0.51149 -0.49396 -0.48734 -0.47557 -0.46039 -0.45390 -0.43652 -0.42890 -0.42277 -0.42045 -0.41200 -0.40914 -0.40822 -0.39518 -0.38131 -0.37656 -0.37435 -0.37193 -0.36448 -0.36289 -0.35054 -0.34636 -0.32908 -0.31986 -0.31658 -0.30753 -0.30065 -0.29550 -0.29488 -0.28638 -0.27801 -0.27322 -0.26814 -0.26703 -0.25571 -0.25314 -0.24860 -0.22783 -0.22214 -0.20288 -0.13226 -0.11353 -0.08751 -0.08239 -0.05930 -0.04394 -0.02153 -0.00892 -0.00036 0.00419 0.03061 0.04168 0.06506 0.07316 0.07807 0.08171 0.09169 0.09225 0.09729 0.11346 0.11990 0.12584 0.13117 0.13475 0.13773 0.14064 0.15135 0.15876 0.16095 0.17131 0.17574 0.17913 0.18524 0.19206 0.20586 0.20738 0.21755 0.22369 0.23207 0.23493 0.23950 0.25120 0.25309 0.25753 0.26407 0.26992 0.27303 0.27784 0.29141 0.29421 0.29694 0.30278 0.30895 0.31432 0.32237 0.32550 0.33440 0.33716 0.34183 0.34575 0.35262 0.35903 0.36162 0.36273 0.36587 0.37123 0.37427 0.38026 0.38545 0.39115 0.39253 0.40480 0.40702 0.41033 0.41418 0.41787 0.41922 0.43106 0.43996 0.44319 0.44753 0.46139 0.46641 0.47082 0.47939 0.49587 0.50626 0.50861 0.51546 0.52326 0.54060 0.55465 0.55809 0.57250 0.58048 0.58331 0.58728 0.58926 0.59284 0.60790 0.62102 0.62403 0.63354 0.63776 0.66760 0.67733 0.69173 0.69420 0.70823 0.71819 0.72253 0.73918 0.74477 0.75912 0.76324 0.77980 0.78386 0.79797 0.80449 0.82138 0.83673 0.85388 0.86857 0.87764 0.90162 0.90556 0.93784 0.94079 0.94547 0.95605 0.95920 0.97448 0.97833 0.99787 1.01402 1.01751 1.02841 1.05069 1.05981 1.07089 1.08734 1.09034 1.11265 1.12365 1.14816 1.15624 1.16101 1.18804 1.20579 1.22052 1.28302 1.29257 1.31904 1.32650 1.37633 1.38246 1.42603 1.42955 1.44449 1.52958 1.57786 1.67189 4.99680 5.03829 5.07001 7.29588 22.24308 22.29464 22.46275 22.50854 22.53167 22.53913 22.54641 22.57972 22.61304 22.61724 22.63477 22.67353 22.67499 22.68083 22.73764 22.74030 22.79550 31.41660 31.52387 41.34427 41.39944 41.43769 41.53814 191.52789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.995491 -0.568061 -0.216556 -0.497188 -0.499508 0.059661 -0.409940 -0.445459 -0.551518 -0.546512 0.311184 0.297265 -0.565464 -0.427989 0.481178 -0.401741 -0.397137 0.282957 -0.043116 -0.333865 -0.344488 -0.229368 -0.241021 0.174882 0.220546 0.226484 0.234305 0.229747 0.228928 0.230531 0.292176 0.242765 0.222079 0.205494 0.288956 0.244315 0.288341 0.287334 0.289225 0.385089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N N C C C C C C C C C C C C C C C C C 0.995491 -0.182972 -0.216556 -0.497188 -0.499508 0.059661 -0.120715 0.001572 -0.087467 -0.087053 0.311184 0.297265 -0.273288 -0.185224 0.481178 -0.179662 -0.191643 0.282957 -0.043116 -0.044909 -0.100173 0.058973 0.046313 0.174882 0.00000 2.15016877e+00 -1.66584660e+00 6.58845506e-01 5.09165600e+02 -1.72377385e+01 2.28491526e+02 -7.72175059e-01 6.47518986e+00 1.29933451e+02 -2.5515 -0.0021 -0.0008 0.0001 3.4405 6.0235 14.9201 19.7646 27.5822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8681 19.5738 27.5709 40.6105 54.6845 67.2620 79.2414 109.3130 124.0367 147.2587 157.3124 172.4994 183.0532 196.4867 209.5655 228.4560 248.6006 261.1057 279.0442 298.8922 336.7831 352.1702 361.4867 368.2657 380.0596 407.7488 430.2875 436.1542 466.1899 486.1466 506.3019 549.5124 560.3593 566.7462 605.8056 615.1822 620.6002 629.4711 672.7042 698.8160 715.2954 744.4143 750.7687 787.0866 826.2038 834.5876 846.0643 850.6099 867.4642 870.0407 882.3172 913.2787 930.9032 940.3639 953.8468 964.1351 968.5944 973.1695 992.1365 998.8395 1019.0937 1024.5257 1047.2885 1049.4123 1059.7763 1094.1124 1112.3704 1120.1181 1128.5128 1156.4899 1166.4024 1185.4832 1200.9338 1214.9780 1237.3022 1251.1524 1262.2375 1284.9199 1292.5955 1295.3767 1315.8786 1341.1169 1383.8771 1389.0584 1391.3913 1440.7358 1456.7314 1458.4107 1465.5712 1478.3029 1484.9133 1511.3568 1564.2620 1582.8491 1587.8411 1595.2307 1619.5926 1624.1873 2956.4363 2970.7026 2977.2781 3007.1300 3046.1653 3053.8755 3080.8286 3114.1231 3137.5790 3141.3341 3150.3207 3159.9851 3167.0833 3177.1214 3377.9129 3481.5374 6.1290 6.8364 7.1040 4.1103 5.1438 6.1735 6.7353 4.7923 9.2677 3.6786 3.5163 1.9686 3.4418 3.5429 3.1205 3.1859 6.8004 4.5146 3.7201 4.3518 7.7925 5.4606 5.7909 5.3584 6.0661 2.8829 3.0715 5.4325 5.9158 5.6702 4.8181 4.0710 8.4205 3.0183 3.6210 6.1861 2.4602 1.4823 5.3194 6.8172 2.7505 3.4732 3.4401 4.3884 1.3873 11.6277 1.3698 2.3142 3.2582 1.7129 1.6981 2.3356 1.3903 1.4718 2.9120 1.4745 15.7952 1.3992 3.8061 1.5423 2.8107 4.3034 1.3612 1.6868 1.8718 2.7425 1.7698 1.9889 1.3261 1.6403 1.2657 1.1283 1.5484 1.4295 3.0946 1.8835 1.2475 2.0793 1.3681 1.2542 1.4464 1.8100 5.1099 5.0785 3.4373 4.1837 1.1178 1.1717 2.1883 1.1063 2.3730 1.9508 6.9844 7.6017 6.0990 5.9975 8.3200 7.2479 1.0867 1.0660 1.0662 1.0644 1.0947 1.0944 1.1040 1.0876 1.0894 1.0962 1.0929 1.0890 1.0959 1.0974 1.0752 1.0661 0.0008 0.0015 0.0032 0.0040 0.0091 0.0165 0.0249 0.0337 0.0840 0.0470 0.0513 0.0345 0.0680 0.0806 0.0807 0.0980 0.2476 0.1813 0.1707 0.2291 0.5207 0.3990 0.4458 0.4282 0.5163 0.2824 0.3351 0.6089 0.7575 0.7896 0.7277 0.7243 1.5578 0.5712 0.7830 1.3793 0.5583 0.3460 1.4183 1.9615 0.8291 1.1340 1.1425 1.6018 0.5579 4.7719 0.5777 0.9865 1.4446 0.7639 0.7789 1.1478 0.7098 0.7668 1.5610 0.8076 8.7309 0.7807 2.2074 0.9066 1.7198 2.6614 0.8796 1.0945 1.2386 1.9343 1.2902 1.4703 0.9950 1.2926 1.0146 0.9343 1.3157 1.2433 2.7913 1.7372 1.1711 2.0227 1.3468 1.2400 1.4756 1.9180 5.7658 5.7733 3.9207 5.1166 1.3975 1.4684 2.7692 1.4245 3.0828 2.6254 10.0693 11.2212 9.0599 8.9923 12.8584 11.2651 5.5963 5.5429 5.5684 5.6711 5.9850 6.0137 6.1740 6.2143 6.3188 6.3734 6.3903 6.4070 6.4763 6.5266 7.2281 7.6139 0.0449 0.4862 0.1901 0.8077 1.0059 4.6095 6.9950 3.8634 1.7072 1.5903 4.0332 33.7813 13.8715 0.5241 25.2649 9.1748 8.8639 26.1489 44.3231 19.9078 5.3141 7.8821 21.6439 17.0080 19.3044 0.2911 4.8213 38.6701 13.8746 7.3733 15.1348 6.9686 180.1805 10.2949 6.7850 8.7066 1.7845 67.6548 29.8749 33.0023 8.3702 2.9630 8.5458 4.9870 24.0397 119.1264 7.0039 6.2165 27.6125 34.3243 7.9094 5.8864 2.2609 27.7007 11.0544 17.8443 92.1174 0.6942 7.2534 1.9511 1.1817 18.5866 36.3937 9.5953 99.4787 0.6557 106.8016 34.1887 5.7771 16.5854 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