Gaussian 09 GINC-KIMIK2103 CBGUSER 000002122 EM64L-G09RevD.01 10-Apr-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 369.78339999999986 0 1 AuxInfo=1/0/N:22,21,20,17,16,15,19,14,18,13,12,1,11,10,9,7,8,5,6,4,3,2/E:(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:36ClSSSO1O1O1O1NNNCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;;s3;s9s10;s2;s10s13;s4s12;s13;s14;s3s16;s1s17s18;s4;s20;s21;s12;s9;s10;s15;s15;s16;s17;s20;s20;s11;s11;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12661.inp" -scrdir="/scratch/" chk=000002122.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 000002122 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 35 32 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 20 20 21 21 22 22 19 5 6 9 13 7 8 11 18 15 20 12 24 12 14 25 32 33 15 23 14 16 17 26 27 18 28 19 29 19 21 30 31 22 34 35 36 1.7276 1.4493 1.4493 1.7089 1.7652 1.4543 1.4544 1.7075 1.7519 1.8112 1.808 1.4805 1.0282 1.4511 1.3875 1.0142 1.0273 1.0274 1.5236 1.0979 1.4035 1.3981 1.4046 1.0944 1.0964 1.391 1.0864 1.3983 1.0896 1.3919 1.4948 1.0946 1.095 1.338 1.0876 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 7 7 7 8 8 11 15 2 2 12 12 12 14 3 3 32 9 9 9 10 10 15 2 2 14 10 10 13 4 4 4 12 12 26 13 13 18 14 14 19 3 3 16 1 1 17 4 4 4 21 21 30 20 20 22 21 21 35 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 9 13 9 13 13 8 11 18 11 18 18 20 12 24 24 14 25 25 32 33 33 10 15 23 15 23 23 14 16 16 13 17 17 12 26 27 26 27 27 18 28 28 19 29 29 16 19 19 17 18 18 21 30 31 30 31 31 22 34 34 35 36 36 121.753 108.3856 107.9291 109.6702 106.3261 100.7128 120.0301 108.9819 108.1682 108.8623 108.2957 100.7876 98.4875 114.8526 116.7276 115.165 122.4365 118.3715 117.8163 117.6794 117.6876 113.8597 112.029 108.5947 108.6417 109.5466 108.547 109.4496 120.4405 117.317 122.2339 124.2406 118.8222 116.8932 110.3769 110.3398 108.9165 108.4723 110.6049 108.1019 119.4468 119.6721 120.8803 121.4762 119.0832 119.4405 118.0752 122.1226 119.8019 118.102 121.7554 120.1426 110.1673 108.4572 109.2315 109.2529 112.3053 107.3156 123.8787 117.8093 118.2932 120.4345 121.5263 118.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 13 13 5 5 6 6 9 9 7 7 8 8 18 18 7 7 8 8 11 11 20 20 20 15 15 15 2 2 2 24 24 24 14 14 14 25 25 25 12 12 25 25 9 9 9 10 10 10 23 23 23 2 2 16 16 2 2 14 14 10 10 13 13 13 13 28 28 14 14 29 29 3 3 16 16 4 4 30 30 31 31 20 20 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 18 18 18 18 18 18 15 15 15 20 20 20 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 12 24 12 24 12 24 14 16 14 16 14 16 32 33 32 33 32 33 16 19 16 19 16 19 12 26 27 21 30 31 10 15 23 10 15 23 9 15 23 9 15 23 13 17 13 17 4 26 27 4 26 27 4 26 27 10 17 10 17 18 28 18 28 19 29 19 29 3 19 3 19 1 18 1 18 1 17 1 17 22 34 22 34 22 34 35 36 35 36 161.0916 21.8105 -63.8566 156.8622 47.9482 -91.3329 -132.8117 46.1481 95.0337 -86.0064 -19.3211 159.6388 -4.8106 137.4769 -137.4034 4.884 108.8433 -108.8693 24.2703 -155.9408 155.8194 -24.3917 -89.9988 89.7901 -179.9989 -60.1201 58.3908 59.9981 179.53 -63.8061 -59.4539 179.4197 60.4554 80.4743 -40.6521 -159.6164 37.0351 157.6106 -82.9295 -156.6553 -36.0799 83.38 -7.478 175.0114 -173.8596 8.6298 -57.0006 -177.999 63.6045 -179.642 59.3596 -59.0369 61.4545 -59.5439 -177.9404 0.7233 178.2778 -178.1842 -0.6297 -178.909 0.7731 0.0308 179.713 178.5481 -1.5283 0.8555 -179.2209 -179.8383 0.3678 0.4835 -179.3104 179.6089 -0.4896 -0.3144 179.5871 -0.0316 -179.9294 179.7537 -0.1441 -119.1333 62.4747 121.8191 -56.5729 2.8689 -175.5231 -179.2394 0.9071 -0.8546 179.2918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 15576 NPrTT= 75966 LenC2= 12129 LenP2D= 36119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.02D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00220 0.00383 0.00453 0.00692 0.00789 0.00931 0.01026 0.01312 0.01611 0.01673 0.01734 0.01761 0.01962 0.02052 0.02077 0.02134 0.02179 0.02432 0.02756 0.02929 0.03101 0.03165 0.04221 0.05129 0.05395 0.05715 0.06359 0.06705 0.06967 0.07753 0.08813 0.09934 0.11110 0.11165 0.11323 0.11572 0.12431 0.12527 0.12833 0.13466 0.14024 0.14179 0.14519 0.15830 0.15915 0.15975 0.16002 0.16003 0.16012 0.16111 0.17578 0.17638 0.18324 0.19431 0.21285 0.22034 0.22408 0.22781 0.22870 0.23845 0.24461 0.24815 0.24995 0.25056 0.25351 0.26053 0.27555 0.27908 0.29122 0.29974 0.32464 0.32865 0.33102 0.33673 0.34057 0.34110 0.34282 0.34357 0.34866 0.35090 0.35139 0.35250 0.35470 0.35509 0.37629 0.40801 0.41835 0.42867 0.43191 0.43349 0.44790 0.45284 0.46069 0.46605 0.47355 0.48619 0.58357 0.59947 0.93673 0.93955 0.96036 RFO step: Lambda=-5.42173400D-08. 1 2 3 0.00120764 0.00000167 0.00000000 0.00000162 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.41922 3.05559 3.05870 3.54806 3.55422 3.07660 3.06448 3.46301 3.56399 3.56243 3.63615 2.77961 1.95991 2.83111 2.61914 1.93011 1.95291 1.95108 2.90757 2.09340 2.70485 2.64564 2.70285 2.09131 2.08563 2.64962 2.07469 2.64354 2.06886 2.66380 2.83530 2.08578 2.08282 2.57122 2.07671 2.07015 2.07467 2.13647 1.90526 1.91550 1.83032 1.92291 1.70079 2.13056 1.85306 1.83126 1.90323 1.92797 1.78622 1.72995 1.89667 1.88133 2.00976 2.18069 2.04487 2.05249 1.88305 1.90149 1.99089 1.95879 1.91653 1.85568 1.90354 1.92199 1.90647 2.07833 2.05885 2.14600 2.16140 2.08904 2.03211 1.92512 1.86731 1.91218 1.90446 1.93701 1.91645 2.07243 2.12712 2.08359 2.10911 2.08895 2.08511 2.01911 2.16493 2.09900 2.05425 2.12108 2.10756 1.94518 1.78343 1.89646 1.95922 1.96616 1.90394 2.16726 2.02438 2.09115 2.12005 2.12317 2.03924 2.97137 0.78235 -0.99413 3.10003 0.98227 -1.20675 -2.44396 0.69399 1.43741 -1.70783 -0.46308 2.67487 0.24777 2.41772 -2.07764 0.09230 2.16330 -1.94994 -0.07439 3.08538 2.25238 -0.87103 -2.00638 1.15339 -2.30740 -0.23804 1.83857 1.08414 -3.10336 -1.09248 -1.13409 3.02878 0.96833 0.97768 -1.14263 3.08011 0.66036 2.78810 -1.40323 -2.59292 -0.46518 1.62667 -0.05267 3.12877 -3.08213 0.09931 -1.09916 3.13754 1.02341 3.03094 0.98445 -1.12968 0.92952 -1.11697 3.05209 0.04423 -3.13602 -3.09353 0.00941 3.12750 -0.02387 -0.01789 3.11393 3.11146 -0.02266 0.00683 -3.12729 -3.11406 0.01009 0.03706 -3.12198 -3.13026 -0.01432 0.00387 3.11982 -0.03994 3.12830 3.12062 0.00567 -1.99476 1.11640 2.29981 -0.87222 0.14227 -3.02976 3.13519 -0.04864 0.02513 3.12449 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00008 -0.00007 0.00007 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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-0.00006 -0.00002 0.00003 0.00012 0.00012 -0.00009 -0.00007 -0.00009 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00032 -0.00061 -0.00038 -0.00067 -0.00028 -0.00058 0.00055 0.00053 0.00053 0.00051 0.00041 0.00039 0.00476 0.00333 0.00481 0.00338 0.00476 0.00334 -0.00059 -0.00066 -0.00076 -0.00082 -0.00025 -0.00032 -0.00143 -0.00151 -0.00141 0.00030 0.00028 0.00029 -0.00006 -0.00010 -0.00011 0.00019 0.00015 0.00013 0.00031 0.00043 0.00031 0.00002 0.00013 0.00001 -0.00023 -0.00031 0.00007 -0.00001 0.00033 0.00042 0.00034 0.00028 0.00037 0.00028 0.00041 0.00050 0.00041 -0.00017 -0.00009 -0.00014 -0.00006 -0.00001 -0.00013 -0.00003 -0.00015 0.00015 0.00015 0.00007 0.00007 0.00006 0.00012 0.00017 0.00023 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00006 -0.00011 -0.00008 -0.00005 -0.00020 -0.00016 0.00005 0.00008 0.00008 -0.00001 0.00004 -0.00005 3.41921 3.05550 3.05867 3.54804 3.55416 3.07640 3.06433 3.46397 3.56405 3.56250 3.63583 2.77941 1.95990 2.83122 2.61915 1.93011 1.95305 1.95122 2.90760 2.09340 2.70485 2.64571 2.70288 2.09131 2.08563 2.64955 2.07470 2.64351 2.06886 2.66380 2.83537 2.08579 2.08283 2.57121 2.07672 2.07015 2.07467 2.13643 1.90514 1.91550 1.83041 1.92297 1.70079 2.13033 1.85280 1.83147 1.90384 1.92794 1.78588 1.72989 1.89681 1.88136 2.00991 2.18057 2.04491 2.05254 1.88238 1.90108 1.99028 1.95880 1.91663 1.85572 1.90351 1.92192 1.90643 2.07846 2.05880 2.14592 2.16139 2.08901 2.03214 1.92503 1.86729 1.91223 1.90445 1.93702 1.91652 2.07247 2.12705 2.08361 2.10912 2.08890 2.08514 2.01915 2.16488 2.09902 2.05434 2.12101 2.10753 1.94521 1.78355 1.89658 1.95912 1.96609 1.90385 2.16730 2.02434 2.09115 2.12002 2.12317 2.03926 2.97106 0.78174 -0.99451 3.09936 0.98199 -1.20733 -2.44341 0.69452 1.43794 -1.70732 -0.46266 2.67526 0.25253 2.42104 -2.07284 0.09568 2.16806 -1.94661 -0.07498 3.08473 2.25162 -0.87186 -2.00663 1.15308 -2.30882 -0.23955 1.83716 1.08444 -3.10308 -1.09220 -1.13416 3.02868 0.96822 0.97787 -1.14248 3.08025 0.66068 2.78852 -1.40293 -2.59290 -0.46506 1.62668 -0.05290 3.12846 -3.08206 0.09930 -1.09882 3.13796 1.02375 3.03121 0.98481 -1.12940 0.92993 -1.11647 3.05250 0.04406 -3.13611 -3.09367 0.00935 3.12749 -0.02399 -0.01792 3.11378 3.11161 -0.02251 0.00690 -3.12722 -3.11400 0.01021 0.03723 -3.12174 -3.13029 -0.01430 0.00385 3.11983 -0.03994 3.12825 3.12056 0.00556 -1.99484 1.11635 2.29962 -0.87238 0.14232 -3.02968 3.13526 -0.04865 0.02517 3.12444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.007230 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.245029e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 20 20 21 21 22 22 19 5 6 9 13 7 8 11 18 15 20 12 24 12 14 25 32 33 15 23 14 16 17 26 27 18 28 19 29 19 21 30 31 22 34 35 36 1.8094 1.6169 1.6186 1.8776 1.8808 1.6281 1.6217 1.8325 1.886 1.8852 1.9242 1.4709 1.0371 1.4982 1.386 1.0214 1.0334 1.0325 1.5386 1.1078 1.4313 1.4 1.4303 1.1067 1.1037 1.4021 1.0979 1.3989 1.0948 1.4096 1.5004 1.1037 1.1022 1.3606 1.0989 1.0955 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 5 6 6 9 7 7 7 8 8 11 15 2 2 12 12 12 14 3 3 32 9 9 9 10 10 15 2 2 14 10 10 13 4 4 4 12 12 26 13 13 18 14 14 19 3 3 16 1 1 17 4 4 4 21 21 30 20 20 22 21 21 35 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 9 13 9 13 13 8 11 18 11 18 18 20 12 24 24 14 25 25 32 33 33 10 15 23 15 23 23 14 16 16 13 17 17 12 26 27 26 27 27 18 28 28 19 29 29 16 19 19 17 18 18 21 30 31 30 31 31 22 34 34 35 36 36 122.4105 109.1633 109.7499 104.8695 110.1744 97.4484 122.0719 106.1725 104.9235 109.0472 110.4648 102.3426 99.1188 108.6712 107.792 115.1509 124.9443 117.1624 117.5991 107.891 108.9471 114.0694 112.2303 109.8089 106.3229 109.0649 110.1217 109.2328 119.0795 117.9635 122.9567 123.839 119.6932 116.4312 110.3012 106.989 109.5601 109.1177 110.9825 109.8044 118.7416 121.875 119.3811 120.843 119.6877 119.4679 115.6866 124.0416 120.2637 117.7001 121.5288 120.7543 111.4505 102.1829 108.659 112.2548 112.6526 109.0878 124.1746 115.9886 119.8141 121.4697 121.6487 116.8399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 13 13 5 5 6 6 9 9 7 7 8 8 18 18 7 7 8 8 11 11 20 20 20 15 15 15 2 2 2 24 24 24 14 14 14 25 25 25 12 12 25 25 9 9 9 10 10 10 23 23 23 2 2 16 16 2 2 14 14 10 10 13 13 13 13 28 28 14 14 29 29 3 3 16 16 4 4 30 30 31 31 20 20 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 18 18 18 18 18 18 15 15 15 20 20 20 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 12 24 12 24 12 24 14 16 14 16 14 16 32 33 32 33 32 33 16 19 16 19 16 19 12 26 27 21 30 31 10 15 23 10 15 23 9 15 23 9 15 23 13 17 13 17 4 26 27 4 26 27 4 26 27 10 17 10 17 18 28 18 28 19 29 19 29 3 19 3 19 1 18 1 18 1 17 1 17 22 34 22 34 22 34 35 36 35 170.2472 44.8255 -56.9596 177.6187 56.2799 -69.1418 -140.0284 39.7628 82.3577 -97.8512 -26.5324 153.2587 14.1962 138.5249 -119.0401 5.2886 123.9477 -111.7236 -4.2621 176.7795 129.0519 -49.9065 -114.9571 66.0846 -132.2041 -13.6389 105.342 62.1168 -177.8095 -62.5946 -64.9788 173.5361 55.4814 56.0172 -65.4679 176.4774 37.836 159.7462 -80.3994 -148.5632 -26.653 93.2014 -3.0177 179.2654 -176.5931 5.69 -62.977 179.7678 58.6372 173.6598 56.4046 -64.726 53.2577 -63.9975 174.8719 2.5341 -179.6807 -177.246 0.5391 179.1924 -1.3675 -1.0252 178.415 178.2735 -1.2981 0.3912 -179.1804 -178.4223 0.5784 2.1233 -178.876 -179.3505 -0.8202 0.222 178.7523 -2.2885 179.2381 178.7983 0.325 -114.2911 63.9648 131.7695 -49.9747 8.1517 -173.5925 179.633 -2.7869 1.44 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.78339999999986 AuxInfo=1/0/N:22,21,20,17,16,15,19,14,18,13,12,1,11,10,9,7,8,5,6,4,3,2/E:(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:36ClSSSO1O1O1O1NNNCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;;s3;s9s10;s2;s10s13;s4s12;s13;s14;s3s16;s1s17s18;s4;s20;s21;s12;s9;s10;s15;s15;s16;s17;s20;s20;s11;s11;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.261537 0.000000 3.232746 5.390420 0.000000 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7.952584 2.684901 3.458149 7.904298 7.443965 1.033437 8.375088 5.539076 6.139317 9.568407 4.314881 5.604014 3.592205 4.393609 12.423581 12.376653 12.409201 8.852559 7.531623 7.961524 10.054752 9.370651 4.211476 6.357189 13.277852 12.596002 0.000000 3.306718 7.410541 2.377581 11.225451 7.415746 8.386964 3.543672 2.756099 8.331885 7.347334 1.032469 8.507807 5.791994 6.046805 9.646704 4.668444 5.148489 3.505637 3.830387 12.476959 12.282789 12.128068 8.966423 8.020068 7.673433 9.952478 9.477237 4.903158 5.691055 13.413220 12.589988 1.733296 0.000000 10.012695 6.316211 10.845929 3.137274 7.677392 5.596486 11.114876 11.380825 5.287293 5.239292 11.852355 4.294506 6.978110 6.415315 3.764442 8.304772 7.423531 9.063719 8.669533 2.214460 1.098950 2.132100 3.673854 6.075806 5.180674 3.323640 4.748859 8.890524 7.377779 2.545801 3.130219 12.465857 12.422591 0.000000 9.315673 7.386084 10.871002 4.735842 8.911165 6.829711 11.484957 11.156289 6.382254 5.310747 11.781086 5.019936 7.427299 6.468469 4.440077 8.678192 7.050697 9.078335 8.342131 3.526437 2.146543 1.095478 4.606336 7.029795 4.811311 3.469920 5.250377 9.481460 6.667716 4.234732 3.786977 12.548432 12.166991 2.479091 0.000000 9.374580 7.508738 11.102929 4.166795 8.905359 7.320949 11.749350 11.564824 6.131513 5.150599 11.755174 4.843941 7.533723 6.464956 3.781048 8.850901 7.042420 9.238680 8.424515 2.796838 2.150403 1.097866 4.823027 6.548183 4.535727 2.776011 4.276070 9.699500 6.563183 3.658381 2.506631 12.495485 12.160623 3.119338 1.868531 0.000000 0.4021991 0.0901165 0.0784333 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= 259 259 259 259 259 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 75966 LenC2= 12052 LenP2D= 35618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.73D-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= 254 258 258 258 258 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2544.04705102011 -2543.89547419186 0.151576828248 -2544.65438659565 -0.758912403783 -2544.82363677320 -0.169250177552 -2544.98888182630 -0.165245053105 -2544.99978280419 -0.010900977884 -2545.00514580298 -0.005362998789 -2545.00554435983 -0.000398556854 -2545.00559861048 -0.000054250652 -2545.00559857144 0.000000039043 -2545.00560054048 -0.000001969040 -2545.00579210424 -0.000191563760 -2545.00579263817 -0.000000533933 -2545.00579227913 0.000000359039 -2545.00579277619 -0.000000497060 -2545.00579278382 -0.000000007624 -2545.00579278455 -0.000000000734 -2545.00579278456 -0.000000000004 -2545.00579278462 -0.000000000064 -2545.00579278463 -0.000000000010 -2545.00579278 20 2.539985302698e+03 -1.104624961453e+04 3.443325412575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 2818572288 MDV= 2044477077 LenX= 2044477077 LenY= 2044398236 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. -2.68520380e+00 -2.81061329e+00 -1.81543608e+00 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 17 16 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010162296 -0.040842132 -0.002904992 -0.019078354 -0.108324633 -0.022283198 -0.063553684 -0.015713773 -0.081677765 0.006021787 0.043146469 0.015291672 0.051284446 0.110462032 -0.131397229 -0.017579577 0.062636306 0.165558089 0.030434562 0.161163519 0.052559189 0.088934321 -0.125698436 0.064283315 -0.036792858 -0.030242527 -0.006454983 0.014094616 -0.004219610 -0.005202116 0.016207736 0.001140907 -0.048815575 -0.011807130 0.017182071 -0.003361953 0.022428016 -0.018798806 -0.003484498 -0.006413470 -0.013541593 -0.000743486 0.011097799 -0.013859640 -0.001189481 -0.009030039 -0.000827397 0.000436007 0.006787112 -0.009935620 0.001872868 -0.033883827 0.002719637 0.005249459 -0.027283220 0.009042917 0.000561406 -0.018387746 -0.015269869 -0.005176912 -0.008347481 0.005962412 -0.000722768 0.002099951 -0.014322601 -0.001987053 -0.002164899 0.007855129 0.005978391 0.002102476 0.004724600 0.000430393 -0.002088162 -0.005084376 -0.000219197 -0.003541533 -0.006110373 0.002930675 0.003172631 -0.003263403 -0.006105665 0.004132507 0.005515098 -0.000008436 0.000075112 -0.004085957 0.000175330 -0.001051550 0.008708688 0.001204924 -0.000566009 -0.004122242 -0.005652899 -0.003321126 -0.000237277 0.004389622 -0.003008679 -0.000411257 0.004839025 -0.000769874 0.005596153 0.007167207 -0.001641318 -0.007530334 0.002439041 0.001275169 -0.003414084 -0.007978406 0.165558089 0.038451167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2545.14741089985 -2545.14742443458 -0.000013534731 -2545.14741815124 0.000006283342 -2545.14742480245 -0.000006651211 -2545.14742502354 -0.000000221089 -2545.14742505758 -0.000000034039 -2545.14742506261 -0.000000005033 -2545.14742506290 -0.000000000286 -2545.14742506292 -0.000000000022 -2545.14742506294 -0.000000000021 -2545.14742506 10 2.536605680320e+03 -1.086292095434e+04 3.354257794608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 2818572288 MDV= 2044477077 LenX= 2044477077 LenY= 2044398236 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. (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 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 -100.740818 -88.326781 -88.325678 -88.099647 -18.788709 -18.784506 -18.780113 -18.779550 -14.071239 -14.054585 -14.043847 -10.021821 -10.020504 -10.019568 -9.984306 -9.983895 -9.970135 -9.963381 -9.962507 -9.949882 -9.936656 -9.922657 -9.219712 -7.917053 -7.916673 -7.699693 -7.045925 -7.031564 -7.031059 -5.936522 -5.936320 -5.935626 -5.934973 -5.934391 -5.933885 -5.723336 -5.718689 -5.708154 -1.001964 -0.996456 -0.929155 -0.903784 -0.898056 -0.864682 -0.846229 -0.832818 -0.807828 -0.769978 -0.751048 -0.733348 -0.722741 -0.680754 -0.655106 -0.649879 -0.625888 -0.610702 -0.576240 -0.568741 -0.535967 -0.525388 -0.518690 -0.506080 -0.491866 -0.485953 -0.468650 -0.462206 -0.455764 -0.453727 -0.448459 -0.440556 -0.427319 -0.419588 -0.414347 -0.410850 -0.405634 -0.402181 -0.385473 -0.382574 -0.375384 -0.356663 -0.346225 -0.337862 -0.317166 -0.307545 -0.299956 -0.287051 -0.280340 -0.273770 -0.269327 -0.266711 -0.259779 -0.257796 -0.257257 -0.255441 -0.252452 -0.249299 -0.248244 -0.229039 -0.211340 -0.110176 -0.101841 -0.097807 -0.091173 -0.066651 -0.063922 -0.056017 -0.037630 -0.023349 -0.020442 -0.006428 -0.002320 0.006891 0.015760 0.029372 0.048447 0.050538 0.064802 0.073423 0.079712 0.091531 0.100474 0.105860 0.114626 0.115206 0.121460 0.130284 0.131853 0.148856 0.152463 0.155049 0.170987 0.180031 0.188844 0.203939 0.205692 0.229240 0.239781 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74385 1.22399 0.97505 1.00954 1.09588 0.92593 1.79653 1.78845 1.80213 0.22747 0.22833 0.22743 0.84753 0.74257 0.91460 0.81812 0.67694 0.94566 0.74104 1.22736 0.97819 1.00452 1.12804 0.63756 1.79688 1.79707 1.79690 0.20934 0.20872 0.20858 0.69713 0.70509 0.70374 0.45699 0.39082 0.35371 0.74104 1.22737 0.97780 1.00510 1.14417 0.59083 1.79758 1.79739 1.79551 0.20957 0.20765 0.20972 0.70224 0.71871 0.67671 0.51127 0.28173 0.45491 0.74110 1.22727 0.97870 1.00769 1.08523 0.87046 1.78874 1.79377 1.81101 0.21261 0.21229 0.20925 0.57297 0.63172 0.85689 0.33794 0.50677 0.91883 1.13290 0.85883 0.98539 1.01524 1.13654 0.96450 1.15211 0.45552 0.34419 0.45596 1.13289 0.85885 0.98310 1.01825 1.15783 1.23869 0.85731 0.45663 0.49595 0.29484 1.13287 0.85888 0.98119 1.01172 1.23623 0.81083 1.21542 0.50860 0.28034 0.49850 1.13289 0.85886 0.98288 1.01486 1.18081 1.02050 1.05329 0.47101 0.39666 0.39429 1.15969 0.83057 0.85357 0.87059 1.00053 1.02764 0.91872 0.34733 0.27476 0.14875 1.15910 0.83116 0.81309 0.75379 0.94394 0.97922 1.19334 0.10201 0.20095 0.46329 1.15963 0.83079 0.85651 0.86004 1.10054 0.97513 0.90876 0.46227 0.21999 0.33743 1.17444 0.81408 0.73979 0.55219 0.82880 0.74689 0.97755 -0.01169 0.03623 0.22324 1.17431 0.81389 0.73126 0.63889 0.88829 0.82145 0.89504 0.13776 -0.04089 0.25491 1.17440 0.81400 0.77018 0.27045 0.85562 0.92313 0.79172 -0.04641 -0.33586 0.15238 1.17430 0.81413 0.70826 0.84133 0.83210 0.89195 0.92837 0.10757 0.19500 0.26036 1.17437 0.81394 0.75575 0.58027 0.90739 0.96212 0.74645 -0.07901 0.17988 0.19715 1.17428 0.81409 0.74501 0.53616 0.89106 0.91831 0.83564 0.05594 0.16212 0.24267 1.17435 0.81389 0.73684 0.59423 0.79738 0.91377 0.88513 -0.04310 -0.07561 0.22221 1.17447 0.81389 0.74410 0.70403 0.89399 0.82766 0.81948 -0.02837 -0.08148 0.20661 1.17435 0.81420 0.71966 0.81912 0.84639 0.88451 0.91180 0.18911 0.20774 0.19004 1.17452 0.81417 0.76428 0.43272 0.74199 0.92207 0.90008 0.22137 -0.02950 0.03236 1.17447 0.81430 0.75702 0.57985 0.75045 0.92288 0.93029 0.28997 0.10186 0.25160 0.50484 0.16551 0.48933 0.21024 0.49426 0.19425 0.50307 0.23458 0.50890 0.21691 0.49460 0.16946 0.50835 0.22640 0.50608 0.21810 0.50991 0.23030 0.48371 0.17013 0.48529 0.17764 0.51201 0.24252 0.51151 0.25827 0.51209 0.26816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl S S S O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.009982 0.958333 0.950700 0.236754 -0.501179 -0.494336 -0.534564 -0.506051 -0.432159 -0.439903 -0.711087 -0.081510 -0.314919 0.630402 -0.753356 -0.238305 -0.375272 -0.019092 -0.074391 -0.756900 0.025946 -0.572690 0.329652 0.300432 0.311492 0.262347 0.274195 0.335946 0.265252 0.275826 0.259788 0.346155 0.337075 0.245468 0.230222 0.219748 0.00000 -1.98576306e+00 -3.05410430e+00 -2.28413027e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0473 -7.7628 -5.8057 10.9289 -147.7353 -176.1678 -164.5625 10.9544 -15.0019 -0.1339 15.0866 -13.3459 -1.7406 10.9544 -15.0019 -0.1339 -66.1565 -94.7937 16.0736 -16.2009 -45.4122 -114.6372 -17.2757 -8.0775 -6.1691 3.0981 -12587.8739 -2844.8625 -727.1547 316.0967 -827.7756 406.8657 -61.4938 -102.0921 -116.8930 -2832.3412 -2413.7253 -581.9608 78.9233 -63.7710 189.5519 0 -2545.1474251 8.782E-9 2.595E-5 11.2164993,-9.9223783,-1.294121,8.1443583,-11.1535742,-0.0995214 C01 [X(C11H14Cl1N3O4S3)] -1.9857631 -3.0541043 -2.2841303 @ -0.000007357 0.000016714 -0.000005392 0.000035697 -0.000000873 0.000028437 0.000015764 0.000030099 0.000122640 -0.000015877 -0.000005833 0.000013418 -0.000014019 -0.000020512 0.000013446 0.000005104 0.000005966 -0.000000448 -0.000001159 -0.000080507 0.000000607 -0.000022932 0.000054988 -0.000040303 -0.000020375 -0.000049564 0.000019764 0.000039439 -0.000055343 -0.000017911 -0.000023625 -0.000008755 -0.000085387 -0.000026399 0.000107801 -0.000006532 -0.000045195 0.000033088 -0.000001510 -0.000001848 0.000010597 -0.000005904 -0.000003185 -0.000013977 -0.000008189 0.000029508 -0.000044697 -0.000003405 0.000018241 0.000005463 0.000000567 -0.000000638 0.000030015 0.000005652 -0.000004527 -0.000038999 -0.000017156 0.000023920 0.000021333 -0.000015681 -0.000001661 -0.000005707 -0.000002691 0.000009184 -0.000006593 -0.000005368 0.000001755 -0.000013574 0.000002007 0.000004124 0.000007795 -0.000003103 -0.000005072 0.000003623 0.000001512 0.000001494 0.000002400 0.000004242 -0.000000390 0.000006551 -0.000000889 -0.000003587 0.000003573 0.000006986 -0.000004887 0.000001701 -0.000007398 0.000001371 0.000005455 0.000004476 -0.000004494 0.000002311 0.000001518 0.000019894 0.000006271 0.000009059 0.000013323 -0.000006477 0.000005210 -0.000005322 -0.000004269 0.000000379 -0.000001927 -0.000001335 -0.000005040 -0.000004339 0.000001272 -0.000007613 369.78339999999986 AuxInfo=1/0/N:22,21,20,17,16,15,19,14,18,13,12,1,11,10,9,7,8,5,6,4,3,2/E:(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:36ClSSSO1O1O1O1NNNCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;;s3;s9s10;s2;s10s13;s4s12;s13;s14;s3s16;s1s17s18;s4;s20;s21;s12;s9;s10;s15;s15;s16;s17;s20;s20;s11;s11;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000002122 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H14ClN3O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.78339999999986 0 1 AuxInfo=1/0/N:22,21,20,17,16,15,19,14,18,13,12,1,11,10,9,7,8,5,6,4,3,2/E:(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:36ClSSSO1O1O1O1NNNCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;;s3;s9s10;s2;s10s13;s4s12;s13;s14;s3s16;s1s17s18;s4;s20;s21;s12;s9;s10;s15;s15;s16;s17;s20;s20;s11;s11;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24370.inp" -scrdir="/scratch/" chk=000002122-Freq.chk nprocshared=8 mem=21GB #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 000002122 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 35 32 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000070 0.106288 0.028500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861465e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2426.9100631863 280 632 280 99 99 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 36 36 36 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 0 369.78339999999986 AuxInfo=1/0/N:22,21,20,17,16,15,19,14,18,13,12,1,11,10,9,7,8,5,6,4,3,2/E:(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:36ClSSSO1O1O1O1NNNCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;;s3;s9s10;s2;s10s13;s4s12;s13;s14;s3s16;s1s17s18;s4;s20;s21;s12;s9;s10;s15;s15;s16;s17;s20;s20;s11;s11;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475481 0.000000 3.412180 5.585773 0.000000 9.333064 4.791859 9.832952 0.000000 7.181200 1.616951 5.671894 5.767127 0.000000 7.194346 1.618596 6.336168 4.820305 2.835474 0.000000 4.974062 5.314091 1.628065 9.935504 5.019299 6.046505 0.000000 3.330694 6.695941 1.621652 10.765507 7.008828 7.172155 2.843256 0.000000 6.981224 1.877552 6.855442 3.171756 2.851818 2.775749 6.834755 7.965775 0.000000 5.181726 3.156523 6.122296 4.159424 4.516717 3.729071 6.673680 6.887424 2.464847 0.000000 3.496354 6.558229 1.832545 10.515771 6.451859 7.603138 2.769623 2.815603 7.534356 6.787263 0.000000 6.601079 2.730753 7.088463 2.816713 4.093869 3.106542 7.351049 7.967029 1.470908 1.498159 7.838857 0.000000 4.594706 1.880813 4.115194 5.732668 2.864840 2.873521 4.319387 5.143893 2.824572 2.485792 5.047104 3.042084 0.000000 4.104762 2.864097 4.736662 5.359331 4.068287 3.632340 5.338485 5.537848 2.969055 1.385990 5.470630 2.558149 1.431347 0.000000 7.575850 4.135463 8.438447 1.885156 5.311660 4.481267 8.774942 9.312614 2.462685 2.473398 9.017575 1.538619 4.481228 3.783556 0.000000 4.118051 2.822573 2.795575 7.109333 3.234350 3.732661 2.931279 3.961281 4.103538 3.767850 3.877629 4.441920 1.400014 2.487782 5.866716 0.000000 2.753893 4.176808 4.214458 6.587523 5.216778 4.902742 5.219843 4.779361 4.357229 2.435292 4.773156 3.849827 2.432494 1.430289 4.866507 2.831626 0.000000 2.815735 4.134494 1.885979 8.037391 4.594469 4.957898 2.790877 2.885361 5.171178 4.238314 2.897015 5.259798 2.411184 2.853118 6.580825 1.402118 2.441453 0.000000 1.809373 4.666407 2.918975 7.808582 5.423996 5.436735 4.133214 3.449311 5.269565 3.716829 3.504145 5.017532 2.785796 2.460541 6.157284 2.438272 1.398903 1.409625 0.000000 10.203958 6.431454 11.153684 1.924168 7.575071 6.227363 11.426871 11.911424 4.887438 5.153210 11.864288 4.098176 7.129799 6.489526 2.899307 8.528672 7.528755 9.301375 8.856785 0.000000 9.791231 6.485547 10.878931 2.839907 7.835927 6.019962 11.247447 11.451438 5.214536 4.978828 11.739021 4.131695 6.995874 6.269302 3.265776 8.361498 7.203010 9.039608 8.523773 1.500376 0.000000 9.392329 7.065870 10.877852 3.865755 8.511085 6.667969 11.435002 11.313931 5.838138 5.006981 11.686172 4.546423 7.231189 6.285229 3.694467 8.552704 6.980473 9.033073 8.328274 2.529007 1.360629 0.000000 7.000494 2.798425 7.334962 2.923825 4.307637 2.550253 7.529890 8.087335 2.075247 2.147912 8.307074 1.107778 3.332595 3.020606 2.171965 4.682768 4.301084 5.561128 5.400345 4.024654 3.775983 4.286662 0.000000 6.858378 2.406428 6.776284 3.645693 2.931795 3.649777 6.781416 8.002698 1.037142 2.737170 7.208411 2.129778 3.014454 3.118013 2.787175 4.160733 4.360668 5.136341 5.215191 5.371619 5.861872 6.411673 2.990968 0.000000 5.173766 4.174795 6.658292 4.400533 5.528741 4.638212 7.389330 7.281197 3.338577 1.021372 7.224564 2.164435 3.381829 2.067807 2.581572 4.554831 2.591876 4.785135 3.985047 5.044845 4.769254 4.539145 2.741309 3.530994 0.000000 7.571005 4.897170 8.799686 2.449017 6.214711 5.046368 9.289466 9.512607 3.414709 2.678429 9.413901 2.169656 4.993153 4.063194 1.106671 6.359912 4.942384 6.916134 6.308969 2.671881 2.663468 2.754767 2.522509 3.787145 2.397443 0.000000 7.534959 4.506603 8.493732 2.482948 5.463062 5.175396 8.865032 9.463477 2.721879 2.773581 8.850254 2.191248 4.708403 3.975514 1.103668 6.023916 4.934221 6.661926 6.196373 3.505435 4.118987 4.435323 3.096308 2.617406 2.809222 1.808438 0.000000 4.979201 2.953216 2.856925 7.607602 2.889484 3.812173 2.362426 4.139144 4.521491 4.670190 4.016838 5.108844 2.188309 3.487002 6.562206 1.097877 3.929218 2.163731 3.428607 9.142722 9.031239 9.341036 5.270693 4.586242 5.531129 7.152878 6.733881 0.000000 2.853303 5.052435 5.078119 6.722717 6.169891 5.695461 6.217445 5.457821 4.924308 2.671178 5.465171 4.169166 3.434445 2.189832 4.900412 3.926165 1.094793 3.428008 2.159238 7.422917 7.039836 6.626527 4.656372 4.905041 2.386221 4.767959 4.915771 5.023549 0.000000 11.229445 7.040385 12.015124 2.411858 8.078071 6.740517 12.186259 12.806985 5.545357 6.121584 12.762015 4.943780 7.939392 7.421069 3.830560 9.329811 8.527205 10.188706 9.827767 1.103745 2.173418 3.322570 4.783471 6.048570 6.093139 3.743982 4.395343 9.862817 8.476154 0.000000 10.255717 6.986302 11.451698 2.504845 8.092801 6.978719 11.822218 12.222469 5.306510 5.357095 12.015622 4.488419 7.510425 6.733293 3.065813 8.904395 7.653823 9.577081 9.018745 1.102180 2.177094 2.695645 4.640929 5.612972 5.098040 2.729693 3.368367 9.586850 7.427747 1.796858 0.000000 4.525745 6.852204 2.364277 10.971493 6.500805 7.952584 2.684901 3.458149 7.904298 7.443964 1.033437 8.375088 5.539076 6.139316 9.568407 4.314881 5.604015 3.592206 4.393609 12.423581 12.376654 12.409201 8.852559 7.531622 7.961524 10.054753 9.370652 4.211476 6.357189 13.277852 12.596002 0.000000 3.306718 7.410541 2.377580 11.225451 7.415747 8.386963 3.543672 2.756099 8.331886 7.347334 1.032469 8.507807 5.791994 6.046805 9.646704 4.668444 5.148490 3.505637 3.830387 12.476959 12.282789 12.128068 8.966423 8.020067 7.673433 9.952479 9.477237 4.903158 5.691055 13.413220 12.589989 1.733296 0.000000 10.012696 6.316210 10.845929 3.137274 7.677392 5.596486 11.114876 11.380825 5.287294 5.239293 11.852355 4.294506 6.978110 6.415315 3.764442 8.304772 7.423531 9.063719 8.669533 2.214461 1.098950 2.132101 3.673854 6.075807 5.180674 3.323641 4.748859 8.890524 7.377780 2.545801 3.130219 12.465857 12.422591 0.000000 9.315673 7.386083 10.871002 4.735842 8.911165 6.829711 11.484957 11.156289 6.382254 5.310748 11.781086 5.019936 7.427299 6.468469 4.440077 8.678192 7.050697 9.078335 8.342130 3.526437 2.146542 1.095478 4.606336 7.029795 4.811311 3.469920 5.250377 9.481460 6.667717 4.234732 3.786978 12.548433 12.166991 2.479091 0.000000 9.374580 7.508737 11.102928 4.166796 8.905359 7.320948 11.749349 11.564824 6.131513 5.150600 11.755174 4.843941 7.533723 6.464956 3.781048 8.850901 7.042419 9.238680 8.424515 2.796839 2.150403 1.097865 4.823028 6.548184 4.535727 2.776011 4.276070 9.699499 6.563183 3.658382 2.506632 12.495484 12.160623 3.119339 1.868531 0.000000 C11H14ClN3O4S3 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 0 369.78339999999986 AuxInfo=1/0/N:22,21,20,17,16,15,19,14,18,13,12,1,11,10,9,7,8,5,6,4,3,2/E:(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:36ClSSSO1O1O1O1NNNCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;;s3;s9s10;s2;s10s13;s4s12;s13;s14;s3s16;s1s17s18;s4;s20;s21;s12;s9;s10;s15;s15;s16;s17;s20;s20;s11;s11;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4021991 0.0901165 0.0784333 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= 15576 NPrTT= 75966 LenC2= 12052 LenP2D= 35617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.73D-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= 258 258 258 258 258 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2544.10068664406 -2542.92116812164 1.179518522422 -2543.89382175920 -0.972653637559 -2544.59395409187 -0.700132332671 -2545.03473523100 -0.440781139127 -2545.01595817963 0.018777051363 -2545.07609939588 -0.060141216247 -2545.14567852006 -0.069579124176 -2545.14486048914 0.000818030915 -2545.14688555465 -0.002025065505 -2545.14702203958 -0.000136484939 -2545.14703259686 -0.000010557278 -2545.14703402209 -0.000001425225 -2545.14735683088 -0.000322808792 -2545.14735700524 -0.000000174357 -2545.14735659554 0.000000409699 -2545.14735742094 -0.000000825398 -2545.14735744380 -0.000000022868 -2545.14735744497 -0.000000001166 -2545.14735744538 -0.000000000413 -2545.14735744551 -0.000000000125 -2545.14735744557 -0.000000000063 -2545.14735744545 0.000000000116 -2545.14735745 23 2.536606067275e+03 -1.086292178040e+04 3.354258292490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189548. IVT= 258198 IEndB= 258198 NGot= 2818572288 MDV= 2044476621 LenX= 2044476621 LenY= 2044397780 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942339. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 6.50D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 3.03D+02 3.11D+00. 108 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.08D+00 1.26D-01. 108 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.08D-03 2.41D-03. 95 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 5.20D-07 4.97D-05. 19 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 5.10D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.26D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.631 -5.876 243.689 5.568 3.947 154.222 560.740 -13.439 578.672 7.360 20.579 352.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2742.900S 2017-04-11T00:02:12.000+02:00 -100.74081 -88.32678 -88.32567 -88.09962 -18.78871 -18.78450 -18.78011 -18.77955 -14.07124 -14.05458 -14.04386 -10.02182 -10.02050 -10.01956 -9.98431 -9.98390 -9.97013 -9.96338 -9.96250 -9.94987 -9.93666 -9.92266 -9.21970 -7.91706 -7.91667 -7.69967 -7.04592 -7.03156 -7.03105 -5.93652 -5.93632 -5.93563 -5.93497 -5.93439 -5.93388 -5.72331 -5.71867 -5.70813 -1.00196 -0.99646 -0.92915 -0.90378 -0.89806 -0.86468 -0.84623 -0.83282 -0.80783 -0.76997 -0.75105 -0.73335 -0.72274 -0.68075 -0.65511 -0.64988 -0.62589 -0.61070 -0.57623 -0.56874 -0.53596 -0.52539 -0.51869 -0.50608 -0.49187 -0.48595 -0.46865 -0.46221 -0.45576 -0.45372 -0.44846 -0.44056 -0.42732 -0.41959 -0.41434 -0.41085 -0.40563 -0.40218 -0.38547 -0.38257 -0.37538 -0.35666 -0.34623 -0.33786 -0.31717 -0.30753 -0.29995 -0.28706 -0.28034 -0.27377 -0.26933 -0.26671 -0.25978 -0.25780 -0.25726 -0.25544 -0.25245 -0.24930 -0.24825 -0.22904 -0.21132 -0.11018 -0.10184 -0.09781 -0.09117 -0.06665 -0.06392 -0.05601 -0.03763 -0.02335 -0.02044 -0.00642 -0.00232 0.00690 0.01577 0.02937 0.04845 0.05054 0.06481 0.07343 0.07972 0.09153 0.10048 0.10587 0.11463 0.11520 0.12146 0.13029 0.13186 0.14886 0.15247 0.15506 0.17099 0.18004 0.18887 0.20394 0.20570 0.22931 0.23980 0.24556 0.24995 0.25972 0.27162 0.27572 0.27896 0.28335 0.29195 0.29896 0.30750 0.31118 0.31826 0.33040 0.33151 0.33261 0.33905 0.34429 0.34778 0.36039 0.36686 0.37228 0.37961 0.38831 0.39624 0.40386 0.40880 0.41983 0.42111 0.42784 0.44582 0.45310 0.45947 0.46281 0.48593 0.49422 0.49938 0.51461 0.52723 0.53128 0.53447 0.53634 0.54812 0.56122 0.56529 0.57530 0.58536 0.59527 0.60875 0.61567 0.62634 0.63509 0.64709 0.65895 0.67116 0.67501 0.69044 0.69633 0.72068 0.73188 0.73481 0.74515 0.75012 0.77422 0.77863 0.78472 0.81524 0.82675 0.83223 0.83390 0.84180 0.85417 0.85640 0.87518 0.89172 0.90835 0.92236 0.92712 0.92849 0.94965 0.96891 0.97565 0.99947 1.00815 1.01179 1.04411 1.05399 1.06999 1.08162 1.09803 1.11532 1.12850 1.14350 1.16889 1.17607 1.18918 1.24902 1.28508 1.29763 1.33663 1.36995 1.39057 1.42589 1.48492 1.52656 1.56346 5.02142 5.04185 5.05260 5.05348 5.07281 5.11943 5.14034 5.14299 5.23705 5.85305 5.87648 5.89361 7.33137 7.38719 7.45808 8.81743 22.21288 22.36920 22.48266 22.49338 22.55217 22.55518 22.59516 22.62648 22.65419 22.65674 22.74585 31.36650 31.41984 31.49043 41.41192 41.41411 41.42460 41.43701 191.57025 191.62499 191.71628 217.72008 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 Cl S S S O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.009965 0.958293 0.950647 0.236842 -0.501155 -0.494362 -0.534568 -0.506039 -0.432242 -0.440005 -0.711100 -0.081217 -0.314934 0.630487 -0.753462 -0.238510 -0.375229 -0.018959 -0.074320 -0.756894 0.025893 -0.572682 0.329587 0.300439 0.311510 0.262341 0.274201 0.335942 0.265237 0.275823 0.259772 0.346164 0.337079 0.245470 0.230236 0.219750 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 Cl S S S O O O O N N N C C C C C C C C C C C 0.009965 0.958293 0.950647 0.236842 -0.501155 -0.494362 -0.534568 -0.506039 -0.131803 -0.128494 -0.027858 0.248370 -0.314934 0.630487 -0.216920 0.097432 -0.109993 -0.018959 -0.074320 -0.221299 0.271363 -0.122696 0.00000 1.77923947e+00 3.39223883e+00 -1.95299659e+00 3.42630725e+02 -5.87614885e+00 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