Gaussian 09 GINC-KIMIK2022 CBGUSER 000280865 EM64L-G09RevD.01 24-Mar-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 330.2571999999998 0 1 AuxInfo=1/0/N:22,23,18,21,16,17,19,20,12,14,11,13,10,15,24,8,9,5,6,7,2,3,4,1/E:(5,6)(7,8)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1,22.1,23.1/rA:37SO1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s5;s10;s5;s6s11;s1;s2s6s10;s12;s12;s11;s14s16;s14s17;s13;s18;s21s22;s7s8s9;s5;s16;s17;s18;s19;s20;s21;s22;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27737.inp" -scrdir="/scratch/" chk=000280865.chk nprocshared=4 mem=7GB #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 000280865 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 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 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 1 1 1 1 2 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 20 21 21 22 22 23 3 4 7 14 15 10 12 25 13 15 24 24 34 35 24 36 37 11 15 13 18 16 17 21 19 20 19 26 20 27 22 28 29 30 23 31 23 32 33 1.4406 1.4683 1.6904 1.737 1.1965 1.3308 1.447 1.0349 1.3674 1.3809 1.3171 1.4072 1.0347 1.0102 1.4197 1.013 1.0195 1.3948 1.6627 1.4722 1.421 1.4052 1.4023 1.4276 1.3982 1.3967 1.3964 1.0899 1.3983 1.0921 1.3703 1.0903 1.0992 1.0969 1.3692 1.0901 1.4351 1.0869 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 10 10 12 13 1 24 24 34 24 24 36 5 5 11 10 10 13 5 5 16 6 6 11 1 1 19 2 2 6 12 12 19 12 12 20 11 11 22 14 14 16 14 14 17 13 13 23 18 18 23 21 21 22 7 7 8 1 1 1 1 1 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 14 7 14 14 12 25 25 15 24 34 35 35 36 37 37 11 15 15 13 18 18 16 17 17 11 21 21 19 20 20 6 10 10 19 26 26 20 27 27 22 28 28 16 29 29 17 30 30 23 31 31 23 32 32 22 33 33 8 9 9 118.8368 109.9173 109.3679 106.3391 108.3915 102.7695 126.4712 117.5513 115.9775 109.2452 127.0272 117.3101 119.5787 113.3769 117.0599 114.5486 112.0005 136.628 118.7976 104.5744 106.5274 134.5291 118.9028 118.1836 120.3356 121.4271 114.1096 126.3347 119.5548 119.4753 119.9949 120.5284 135.8138 118.6561 105.5296 118.7817 121.0821 120.1333 118.8955 120.7153 120.3845 119.8663 119.0651 121.0642 120.2314 120.0486 119.7198 120.1308 120.4526 119.4152 118.7882 118.4111 122.8003 120.8788 120.9782 118.1424 121.9787 120.2508 117.7699 125.8687 118.3703 115.7603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 14 3 3 4 4 7 7 12 12 25 25 10 10 25 25 15 15 13 13 1 1 34 34 35 35 36 36 37 37 5 5 15 15 5 5 11 11 10 10 18 18 10 10 13 13 5 5 17 17 5 5 16 16 6 6 11 11 1 1 20 20 1 1 19 19 12 12 26 26 12 12 27 27 11 11 28 28 13 13 31 31 18 18 32 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 7 7 7 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 15 15 24 24 24 24 24 24 24 24 24 24 11 11 11 11 15 15 15 15 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 19 20 19 20 19 20 11 15 11 15 16 17 16 17 11 21 2 10 8 9 7 9 7 9 7 8 7 8 13 18 13 18 2 6 2 6 6 21 6 21 22 28 22 28 19 26 19 26 20 27 20 27 23 31 23 31 16 29 16 29 17 30 17 30 14 29 14 29 14 30 14 30 23 32 23 32 22 33 22 33 21 33 21 33 -111.9074 17.9451 131.7463 132.1939 -47.384 1.2253 -178.3526 -111.0673 69.3548 -4.7532 175.204 175.3056 -4.7373 133.1705 -49.4587 -46.8874 130.4834 0.4377 -179.2026 179.3188 -0.9637 7.8429 -172.4963 -18.1731 162.1583 -161.9332 18.3982 -144.2951 35.3996 -10.2045 169.4903 179.0369 -3.4066 -0.9243 176.6322 1.0136 -178.762 -179.0168 1.2076 0.4174 -179.9157 -177.5929 2.074 -178.9565 0.2945 -1.6325 177.6185 178.1333 -2.4814 0.7925 -179.8222 -177.8747 1.3375 -0.5906 178.6216 178.4997 -1.2576 -1.1229 179.1198 -179.8502 -0.024 -0.2746 179.5516 -179.9452 0.4944 0.4814 -179.079 -0.3535 179.8198 -179.7448 0.4285 -0.0518 179.5131 -179.2668 0.2982 0.2749 179.9908 -178.9608 0.7551 -0.2601 -179.987 179.4859 -0.241 0.7247 -179.542 -178.999 0.7343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12294 LenP2D= 38227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.82D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00443 0.00620 0.01316 0.01430 0.01521 0.01613 0.01689 0.01709 0.01773 0.01823 0.01852 0.01895 0.01924 0.01975 0.02006 0.02067 0.02071 0.02084 0.02091 0.02111 0.02130 0.02136 0.02154 0.02192 0.02218 0.02248 0.02475 0.03642 0.03725 0.05021 0.07870 0.11473 0.12291 0.15025 0.15446 0.15495 0.15880 0.15936 0.15966 0.16000 0.16000 0.16004 0.16019 0.16041 0.16066 0.16152 0.17102 0.17913 0.18673 0.20467 0.21982 0.22012 0.22274 0.22644 0.23270 0.23424 0.23816 0.24320 0.24774 0.24882 0.25042 0.25125 0.25645 0.26600 0.28074 0.28720 0.32464 0.33692 0.33888 0.34060 0.34487 0.34739 0.34814 0.34829 0.35194 0.35580 0.38837 0.39551 0.40276 0.40900 0.41369 0.41737 0.41896 0.42316 0.43194 0.44591 0.44657 0.45281 0.45686 0.45965 0.46055 0.46662 0.47462 0.48713 0.49164 0.49362 0.50653 0.52324 0.56292 0.60629 0.68712 0.90478 0.96796 1.04490 RFO step: Lambda=-2.71907956D-07. 1 2 3 0.00181208 0.00000194 0.00000000 0.00000122 0.00000055 0.00000055 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 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 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 3.07515 3.13663 3.48783 3.54563 2.40126 2.54114 2.68407 1.97325 2.61990 2.59890 2.56984 2.59623 1.95714 1.92326 2.61465 1.92416 1.92389 2.66239 3.01119 2.81035 2.70972 2.68556 2.68199 2.69401 2.65335 2.65272 2.65988 2.07028 2.66147 2.06425 2.63683 2.06787 2.06747 2.06876 2.64626 2.06637 2.72261 2.06799 2.07233 2.07645 1.94832 1.87086 1.93507 1.86375 1.73344 2.31633 1.91692 2.04915 1.83198 1.99790 2.05156 2.10897 2.10865 2.11192 2.04441 2.07801 2.46358 1.97251 1.84682 1.80531 2.37523 2.10075 2.05319 2.12512 2.10350 2.02750 2.18423 2.07129 2.07307 2.05724 2.15190 2.30265 2.06757 1.91296 2.09401 2.09360 2.09548 2.08846 2.09899 2.09421 2.07844 2.11517 2.08926 2.06092 2.10129 2.12076 2.06668 2.09360 2.12234 2.07846 2.07830 2.12638 2.10120 2.09851 2.08348 2.13571 2.07917 2.06829 2.21954 2.01076 2.05253 -1.67052 0.68816 2.64417 2.73024 -0.36529 0.48696 -2.60857 -1.52456 1.66310 -0.14271 3.02923 3.04403 -0.06721 2.73568 -0.46183 -0.45376 2.63192 0.01465 -3.10693 3.12055 -0.01939 -0.28694 2.88440 -0.11083 3.00039 2.85318 -0.31878 2.64369 -0.47116 -0.16411 3.00422 -3.12156 -0.04964 -0.00900 3.06293 0.00034 3.14054 -3.12147 0.01872 -0.00264 3.12031 -3.08825 0.03470 -3.08430 0.03047 -0.02125 3.09352 3.12441 -0.03141 0.03801 -3.11781 -3.11903 -0.03669 -0.03494 3.04740 3.10053 -0.03059 -0.02060 3.13146 -3.11895 0.00090 -0.02607 3.09377 3.12235 0.01651 0.02906 -3.07678 -0.00792 -3.12751 -3.13527 0.02833 0.00208 3.10731 -3.08042 0.02481 -0.00563 3.13549 -3.12081 0.02032 -0.00610 -3.14026 3.12472 -0.00944 0.02018 -3.12880 -3.12095 0.01325 -0.00005 0.00010 -0.00012 0.00015 0.00005 0.00002 -0.00002 0.00002 0.00004 -0.00003 0.00003 0.00004 0.00010 0.00002 0.00011 0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00006 -0.00002 0.00005 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00005 0.00005 -0.00003 -0.00002 -0.00001 0.00015 0.00003 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 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0.00026 -0.00016 0.00004 0.00002 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00028 -0.00003 -0.00024 -0.00132 -0.00147 -0.00158 -0.00328 -0.00303 -0.00306 -0.00280 -0.00327 -0.00302 0.00051 0.00016 0.00010 -0.00026 0.00188 0.00157 0.00231 0.00201 -0.00029 0.00004 0.00008 0.00011 0.00058 0.00045 0.00087 0.00100 -0.00088 -0.00074 -0.00112 -0.00125 0.00114 0.00102 -0.00056 -0.00078 -0.00022 -0.00045 0.00035 0.00032 0.00012 0.00008 0.00034 0.00003 0.00050 0.00020 0.00002 -0.00014 -0.00022 -0.00038 -0.00009 0.00005 0.00021 0.00035 0.00010 -0.00020 -0.00022 -0.00052 -0.00037 -0.00031 -0.00003 0.00003 0.00007 0.00001 -0.00021 -0.00027 -0.00008 0.00006 0.00020 0.00034 0.00000 0.00006 -0.00014 -0.00008 0.00002 -0.00011 0.00032 0.00018 0.00009 0.00001 0.00025 0.00017 -0.00010 -0.00001 -0.00016 -0.00007 0.00008 -0.00002 0.00015 0.00006 3.07486 3.13667 3.48747 3.54624 2.40136 2.54125 2.68391 1.97334 2.61992 2.59893 2.56984 2.59625 1.95726 1.92328 2.61493 1.92421 1.92394 2.66240 3.01084 2.81051 2.70971 2.68559 2.68200 2.69396 2.65317 2.65265 2.65994 2.07027 2.66150 2.06421 2.63673 2.06785 2.06748 2.06873 2.64618 2.06636 2.72259 2.06796 2.07231 2.07628 1.94821 1.87106 1.93527 1.86352 1.73360 2.31669 1.91662 2.04909 1.83187 1.99828 2.05168 2.10876 2.10847 2.11154 2.04443 2.07770 2.46376 1.97235 1.84681 1.80529 2.37534 2.10064 2.05300 2.12530 2.10350 2.02745 2.18429 2.07128 2.07292 2.05715 2.15211 2.30240 2.06765 1.91313 2.09403 2.09362 2.09545 2.08845 2.09905 2.09415 2.07853 2.11514 2.08920 2.06079 2.10145 2.12073 2.06658 2.09385 2.12218 2.07850 2.07832 2.12631 2.10119 2.09855 2.08345 2.13570 2.07918 2.06828 2.21981 2.01073 2.05229 -1.67184 0.68668 2.64259 2.72696 -0.36832 0.48391 -2.61137 -1.52783 1.66008 -0.14220 3.02939 3.04413 -0.06747 2.73756 -0.46025 -0.45144 2.63393 0.01437 -3.10689 3.12063 -0.01928 -0.28636 2.88485 -0.10997 3.00140 2.85230 -0.31952 2.64257 -0.47240 -0.16297 3.00524 -3.12212 -0.05042 -0.00923 3.06248 0.00069 3.14085 -3.12136 0.01881 -0.00230 3.12034 -3.08775 0.03489 -3.08428 0.03033 -0.02148 3.09314 3.12433 -0.03135 0.03822 -3.11746 -3.11893 -0.03689 -0.03516 3.04688 3.10015 -0.03090 -0.02064 3.13149 -3.11888 0.00091 -0.02628 3.09350 3.12228 0.01657 0.02926 -3.07644 -0.00792 -3.12745 -3.13541 0.02824 0.00210 3.10719 -3.08010 0.02499 -0.00554 3.13551 -3.12056 0.02049 -0.00620 -3.14027 3.12455 -0.00951 0.02025 -3.12882 -3.12080 0.01331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000029 0.006644 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.039124e-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 1 1 1 1 2 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 20 21 21 22 22 23 3 4 7 14 15 10 12 25 13 15 24 24 34 35 24 36 37 11 15 13 18 16 17 21 19 20 19 26 20 27 22 28 29 30 23 31 23 32 33 1.6273 1.6598 1.8457 1.8763 1.2707 1.3447 1.4203 1.0442 1.3864 1.3753 1.3599 1.3739 1.0357 1.0177 1.3836 1.0182 1.0181 1.4089 1.5935 1.4872 1.4339 1.4211 1.4192 1.4256 1.4041 1.4038 1.4075 1.0955 1.4084 1.0924 1.3953 1.0943 1.0941 1.0947 1.4003 1.0935 1.4407 1.0943 1.0966 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 3 3 3 4 4 7 10 10 12 13 1 24 24 34 24 24 36 5 5 11 10 10 13 5 5 16 6 6 11 1 1 19 2 2 6 12 12 19 12 12 20 11 11 22 14 14 16 14 14 17 13 13 23 18 18 23 21 21 22 7 7 8 1 1 1 1 1 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 14 7 14 14 12 25 25 15 24 34 35 35 36 37 37 11 15 15 13 18 18 16 17 17 11 21 21 19 20 20 6 10 10 19 26 26 20 27 27 22 28 28 16 29 29 17 30 30 23 31 31 23 32 32 22 33 33 8 9 9 118.9716 111.6304 107.1926 110.8713 106.7851 99.3185 132.7157 109.8313 117.4075 104.9645 114.4715 117.5458 120.8351 120.8169 121.0042 117.136 119.0612 141.1526 113.0168 105.8148 103.4366 136.0906 120.3641 117.6393 121.7606 120.5218 116.167 125.1472 118.6762 118.7782 117.8709 123.2945 131.9324 118.463 109.6046 119.9782 119.9546 120.0622 119.66 120.2635 119.9893 119.0858 121.1905 119.706 118.0821 120.3951 121.5108 118.4121 119.9543 121.6009 119.0867 119.0781 121.8324 120.3899 120.2356 119.3745 122.3669 119.1275 118.5042 127.17 115.2082 117.6011 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 4 14 3 3 4 4 7 7 12 12 25 25 10 10 25 25 15 15 13 13 1 1 34 34 35 35 36 36 37 37 5 5 15 15 5 5 11 11 10 10 18 18 10 10 13 13 5 5 17 17 5 5 16 16 6 6 11 11 1 1 20 20 1 1 19 19 12 12 26 26 12 12 27 27 11 11 28 28 13 13 31 31 18 18 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 7 7 7 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 15 15 24 24 24 24 24 24 24 24 24 24 11 11 11 11 15 15 15 15 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 24 24 24 19 20 19 20 19 20 11 15 11 15 16 17 16 17 11 21 2 10 8 9 7 9 7 9 7 8 7 8 13 18 13 18 2 6 2 6 6 21 6 21 22 28 22 28 19 26 19 26 20 27 20 27 23 31 23 31 16 29 16 29 17 30 17 30 14 29 14 29 14 30 14 30 23 32 23 32 22 33 22 33 21 33 21 -95.7138 39.4284 151.4998 156.431 -20.9298 27.9009 -149.4599 -87.3508 95.2884 -8.1766 173.5622 174.4103 -3.851 156.7429 -26.4607 -25.9983 150.7981 0.8396 -178.0142 178.7945 -1.111 -16.4402 165.2639 -6.3503 171.9098 163.4751 -18.2648 151.4724 -26.9953 -9.403 172.1293 -178.8525 -2.844 -0.5158 175.4928 0.0194 179.9394 -178.8471 1.0728 -0.1511 178.7806 -176.9438 1.988 -176.7172 1.7461 -1.2176 177.2457 179.0157 -1.7994 2.1777 -178.6374 -178.7071 -2.1023 -2.0017 174.603 177.6471 -1.7529 -1.1804 179.4197 -178.7027 0.0513 -1.494 177.26 178.8977 0.9458 1.6653 -176.2866 -0.4537 -179.193 -179.6377 1.6229 0.119 178.0355 -176.4952 1.4213 -0.3226 179.6506 -178.8091 1.1641 -0.3496 -179.9237 179.0331 -0.5409 1.1562 -179.2672 -178.8173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2571999999998 AuxInfo=1/0/N:22,23,18,21,16,17,19,20,12,14,11,13,10,15,24,8,9,5,6,7,2,3,4,1/E:(5,6)(7,8)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1,22.1,23.1/rA:37SO1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s5;s10;s5;s6s11;s1;s2s6s10;s12;s12;s11;s14s16;s14s17;s13;s18;s21s22;s7s8s9;s5;s16;s17;s18;s19;s20;s21;s22;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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12.026242 7.381303 7.929395 10.642459 6.013971 6.674922 13.440044 11.682704 13.034781 2.087273 10.002315 7.923993 8.813534 9.603559 5.478570 6.685184 14.506156 11.566304 13.852401 1.785607 0.000000 4.800325 12.027992 5.627540 5.105123 9.491090 12.653032 3.217001 2.612577 1.018223 10.351709 10.594608 8.226805 12.018331 5.970985 11.772429 7.531741 7.927406 9.983165 6.365902 6.830104 12.749791 10.862548 12.217313 2.098222 10.008897 8.068294 8.734633 8.952772 6.018953 6.857354 13.806847 10.632420 12.939711 3.609462 2.512095 0.000000 4.245268 11.095497 4.878258 5.102692 8.487322 11.448772 2.454849 3.265167 1.018081 9.197446 9.266275 7.250597 10.689644 5.156744 10.686048 6.822510 6.773320 8.515417 5.780850 5.722584 11.311409 9.298693 10.678623 2.058116 9.141221 7.504521 7.453994 7.470253 5.738575 5.640858 12.377652 8.992554 11.348801 4.109219 3.571798 1.755090 0.000000 0.4911225 0.0840536 0.0771711 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= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 11891 LenP2D= 36809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.50D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -1474.46885773212 -1474.66063697671 -0.191779244598 -1474.75784974582 -0.097212769102 -1473.47817597049 1.279673775330 -1475.09825640325 -1.620080432769 -1475.13230891855 -0.034052515294 -1475.17695669371 -0.044647775162 -1475.18295877764 -0.006002083930 -1475.18457795900 -0.001619181362 -1475.18474400361 -0.000166044608 -1475.18475194293 -0.000007939322 -1475.18454897796 0.000202964974 -1475.18454633260 0.000002645354 -1475.18454968412 -0.000003351520 -1475.18454955136 0.000000132764 -1475.18454976676 -0.000000215403 -1475.18454979219 -0.000000025428 -1475.18454979313 -0.000000000935 -1475.18454979317 -0.000000000041 -1475.18454979316 0.000000000002 -1475.18454979 20 1.471054813808e+03 -7.606541191891e+03 2.586017673335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58374479e+00 -2.20264013e+00 1.14038717e+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 37 16 8 8 8 7 7 7 7 7 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 0.053197200 -0.082258413 0.061612623 0.022652495 0.090936751 0.007481829 -0.033416416 0.026603732 -0.187350512 -0.085667421 0.099595281 0.112917245 -0.016796465 0.004779110 -0.001079353 0.023712081 0.006578582 0.002662868 0.016446846 -0.055462681 -0.001950793 0.014103871 0.002923710 -0.000030445 -0.000352529 0.015736185 -0.013171067 0.019530232 -0.000289668 0.002082059 -0.003250024 -0.008683934 -0.001496984 0.016654536 0.008702436 0.006097292 -0.001941723 0.016444586 0.000045137 0.050219193 0.006413345 0.012370326 -0.037971829 -0.099894415 -0.010119542 0.001082492 0.001937803 -0.000845966 0.000911607 -0.003717739 -0.004933038 -0.014852293 0.013363075 -0.000689944 -0.012439134 0.007812787 0.011931135 0.000048354 -0.010021086 -0.013648358 0.018075499 0.017670836 0.002223086 0.000867817 -0.017794205 0.000339437 -0.011710193 -0.016651786 -0.001754610 -0.018783304 -0.000761708 0.014067079 0.005327154 -0.003456525 0.000973042 0.002001026 0.001421503 0.002015670 0.000683478 0.000728442 -0.000525943 -0.003405563 -0.002743042 -0.000491760 0.000224175 -0.002306106 -0.002578904 -0.000942232 0.001343832 0.001082769 0.002201858 -0.000839294 0.000302990 -0.004517764 -0.003135463 -0.000211332 0.001878088 -0.002024337 -0.000070118 0.003979408 -0.004652932 -0.009409607 -0.004416575 -0.010009921 0.005705946 -0.010181288 -0.001861325 0.006152898 0.006847343 0.003572588 0.000294846 0.187350512 0.031916784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1475.27662286003 -1475.27666270777 -0.000039847740 -1475.27666166932 0.000001038457 -1475.27666288247 -0.000001213158 -1475.27666302363 -0.000000141153 -1475.27666309605 -0.000000072422 -1475.27666310221 -0.000000006159 -1475.27666310269 -0.000000000484 -1475.27666310278 -0.000000000089 -1475.27666310280 -0.000000000020 -1475.27666310276 0.000000000043 -1475.27666310 11 1.469238558094e+03 -7.473532073074e+03 2.521088116121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.304095 -18.766887 -18.766376 -18.762005 -14.097903 -14.049620 -14.039036 -14.022052 -13.975729 -10.049156 -10.000660 -9.998301 -9.996047 -9.974354 -9.959489 -9.956020 -9.955098 -9.954676 -9.953127 -9.937829 -9.937549 -9.936212 -9.922800 -9.917584 -7.894900 -5.914416 -5.913430 -5.912120 -0.976871 -0.964231 -0.929585 -0.926955 -0.878041 -0.867712 -0.833237 -0.826736 -0.807287 -0.779561 -0.748720 -0.728038 -0.715879 -0.682171 -0.668024 -0.636447 -0.608066 -0.601948 -0.579483 -0.556389 -0.550170 -0.539371 -0.537548 -0.516706 -0.506566 -0.496152 -0.483174 -0.462174 -0.458140 -0.453607 -0.441100 -0.433075 -0.425518 -0.420907 -0.418454 -0.411156 -0.402017 -0.399833 -0.393241 -0.382957 -0.376751 -0.358602 -0.354559 -0.344800 -0.342673 -0.336691 -0.324395 -0.296828 -0.280365 -0.274266 -0.273876 -0.261258 -0.256892 -0.249796 -0.248275 -0.243354 -0.235600 -0.233365 -0.223761 -0.207269 -0.185955 -0.152643 -0.090708 -0.083675 -0.082606 -0.052055 -0.041799 -0.023731 -0.018447 -0.008762 0.021439 0.031155 0.036732 0.046320 0.062167 0.065772 0.071429 0.087889 0.092488 0.096646 0.106458 0.110498 0.119472 0.124280 0.134360 0.140462 0.143912 0.146745 0.154936 0.162109 0.169954 0.178723 0.188871 0.191429 0.203768 0.212299 0.216351 0.235784 0.237889 0.243542 0.253371 0.257605 0.262044 0.268586 0.270331 0.280662 0.283562 0.292353 0.296440 0.302684 0.306358 0.313553 0.317550 0.326823 0.331926 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 0.74106 1.22733 0.97841 1.00448 1.14226 0.61637 1.79785 1.79577 1.79641 0.20951 0.20919 0.20876 0.70420 0.68532 0.69580 0.53620 0.40336 0.37959 1.13255 0.85913 0.97651 0.86987 1.29427 1.04999 1.01651 0.43922 0.24158 0.35962 1.13287 0.85889 0.98086 1.01395 1.23384 1.18059 0.84464 0.50163 0.47341 0.29272 1.13282 0.85899 0.97138 1.01521 1.13963 0.92540 1.20589 0.46058 0.35773 0.50557 1.15913 0.83107 0.82856 0.75133 0.98668 1.04226 1.08984 0.07661 0.23951 0.38961 1.15981 0.83023 0.88638 0.77666 1.07982 0.89728 0.93669 0.23094 -0.03044 0.27846 1.16018 0.82989 0.90336 0.88848 0.96528 0.91054 0.92014 0.21883 0.30876 0.28914 1.15907 0.83137 0.82165 0.72634 0.96531 1.01125 1.17862 0.18595 0.23684 0.52147 1.15908 0.83137 0.82413 0.72434 1.05385 0.98021 1.11603 0.30875 0.22130 0.39749 1.17445 0.81380 0.76557 0.44055 0.86985 0.91870 0.74870 0.09566 0.00114 0.15211 1.17423 0.81394 0.74297 0.42842 0.89683 0.89112 0.85888 -0.15629 -0.07907 0.20899 1.17438 0.81409 0.76629 0.31942 0.82183 0.86947 0.88466 -0.12668 0.03607 -0.06844 1.17453 0.81375 0.77717 0.41977 0.90254 0.89147 0.73604 0.06501 -0.00648 0.19273 1.17444 0.81389 0.75126 0.57451 0.80580 0.87635 0.89188 -0.05997 0.13300 0.07839 1.17458 0.81391 0.79809 0.31086 0.87000 0.85281 0.75962 0.27177 0.07071 0.17980 1.17435 0.81407 0.75061 0.56959 0.90952 0.84398 0.86864 0.07091 0.21330 0.20418 1.17434 0.81404 0.75290 0.54583 0.93734 0.83275 0.85673 0.11573 0.18507 0.13282 1.17441 0.81400 0.75695 0.54116 0.94853 0.89847 0.75415 0.16565 0.02300 0.22091 1.17439 0.81404 0.75713 0.53798 0.94108 0.82439 0.84674 0.05872 0.14318 0.10137 1.17439 0.81401 0.75581 0.56122 0.90633 0.82311 0.88351 -0.05665 0.19858 0.18492 1.17435 0.81409 0.75209 0.55146 0.94882 0.89102 0.78467 0.15700 0.03843 0.21375 1.17437 0.81417 0.74956 0.54307 0.89946 0.92325 0.79370 0.00015 0.13629 0.24831 1.17449 0.81409 0.76432 0.54189 0.92094 0.92526 0.72735 -0.00327 0.10518 0.21111 1.17453 0.81462 0.79635 0.14020 0.87209 0.83304 0.79817 0.04195 0.05129 0.11484 0.46887 0.17892 0.51149 0.22824 0.51250 0.20931 0.51619 0.23155 0.50632 0.20866 0.50476 0.20239 0.51074 0.22415 0.51472 0.25034 0.51492 0.25130 0.45872 0.14387 0.49107 0.18837 0.49033 0.18916 0.48515 0.16634 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 S O O O N N N N N 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 0.868128 -0.239247 -0.513408 -0.573201 -0.394602 -0.045822 -0.394598 -0.637879 -0.616550 0.019475 0.219982 0.508913 0.033479 -0.039539 -0.102154 -0.419153 -0.347555 -0.297220 -0.199022 -0.245223 -0.325702 -0.282317 -0.181338 0.362933 0.352214 0.260267 0.278199 0.252264 0.285018 0.292851 0.265112 0.234933 0.233773 0.397408 0.320567 0.320506 0.348507 0.00000 -3.11322619e+00 -2.38962882e+00 1.18636222e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9130 -6.0738 3.0154 10.4211 -134.7691 -140.6024 -153.9859 -5.2275 -40.9477 -1.1410 8.3501 2.5167 -10.8668 -5.2275 -40.9477 -1.1410 -470.2399 -55.4766 37.9439 26.9567 -247.1388 115.6510 45.4340 0.9958 7.7806 12.4764 -11384.1590 -1969.3335 -903.1885 352.6831 -1712.6580 243.6116 -137.4045 -448.7639 -155.8363 -2655.8649 -2741.5884 -480.2519 -332.0600 -324.4230 152.8112 0 -1475.2766631 5.402E-9 5.302E-5 6.2080742,1.8711009,-8.0791751,-3.8865516,-30.4436111,-0.8483097 C01 [X(C15H13N5O3S1)] -3.1132262 -2.3896288 1.1863622 @ -0.000088569 -0.000245550 -0.000016910 0.000005070 0.000043897 0.000013667 -0.000006074 0.000022387 0.000050010 -0.000022523 0.000092959 0.000035205 -0.000047211 -0.000031105 -0.000030233 0.000004338 0.000065596 0.000029720 -0.000002014 0.000083637 -0.000116024 -0.000046178 -0.000087240 0.000066213 -0.000022823 -0.000049893 -0.000039576 0.000057552 0.000037177 0.000021773 -0.000056139 0.000006685 -0.000013194 -0.000009976 0.000001447 0.000009522 0.000022538 -0.000055353 -0.000042404 0.000259321 0.000077316 0.000089202 -0.000013632 -0.000093930 -0.000019762 0.000075137 0.000012492 0.000014765 0.000030035 -0.000010246 0.000004991 0.000037772 -0.000022198 0.000005000 -0.000128440 -0.000023290 -0.000052853 -0.000098480 -0.000027157 -0.000021287 -0.000021559 0.000022499 0.000008562 -0.000024337 0.000009650 -0.000001236 0.000015601 -0.000001130 0.000000654 0.000078701 0.000096845 -0.000014278 0.000005703 0.000009662 0.000014767 -0.000005529 0.000004361 -0.000005135 -0.000004056 0.000013717 -0.000003570 -0.000002921 -0.000000251 0.000000071 0.000013346 0.000006919 0.000000164 0.000019641 0.000005693 0.000000420 0.000001962 -0.000004504 -0.000002617 0.000004929 0.000000493 -0.000000909 -0.000001962 0.000000782 -0.000003941 0.000006228 0.000091805 -0.000046460 -0.000021756 -0.000007622 -0.000007393 -0.000017302 -0.000006368 0.000046734 0.000003605 -0.000040182 0.000026340 330.2571999999998 AuxInfo=1/0/N:22,23,18,21,16,17,19,20,12,14,11,13,10,15,24,8,9,5,6,7,2,3,4,1/E:(5,6)(7,8)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1,22.1,23.1/rA:37SO1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s5;s10;s5;s6s11;s1;s2s6s10;s12;s12;s11;s14s16;s14s17;s13;s18;s21s22;s7s8s9;s5;s16;s17;s18;s19;s20;s21;s22;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000280865 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H13N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2571999999998 0 1 AuxInfo=1/0/N:22,23,18,21,16,17,19,20,12,14,11,13,10,15,24,8,9,5,6,7,2,3,4,1/E:(5,6)(7,8)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1,22.1,23.1/rA:37SO1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s5;s10;s5;s6s11;s1;s2s6s10;s12;s12;s11;s14s16;s14s17;s13;s18;s21s22;s7s8s9;s5;s16;s17;s18;s19;s20;s21;s22;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28888.inp" -scrdir="/scratch/" chk=000280865-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 000280865 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 32 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 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 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| 0.000368 0.000067 0.065304 0.021108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.350378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2007.9287210468 274 640 274 89 89 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 37 37 37 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 0 330.2571999999998 AuxInfo=1/0/N:22,23,18,21,16,17,19,20,12,14,11,13,10,15,24,8,9,5,6,7,2,3,4,1/E:(5,6)(7,8)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1,22.1,23.1/rA:37SO1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s5;s10;s5;s6s11;s1;s2s6s10;s12;s12;s11;s14s16;s14s17;s13;s18;s21s22;s7s8s9;s5;s16;s17;s18;s19;s20;s21;s22;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.689378 0.000000 1.627297 9.355740 0.000000 1.659832 9.133462 2.831922 0.000000 6.074057 2.727502 6.731208 6.729566 0.000000 9.504555 2.416954 9.925466 10.308582 3.616222 0.000000 1.845684 9.311243 2.875572 2.888681 6.653997 9.932967 0.000000 3.036769 11.114887 3.961092 2.770272 8.583461 12.050771 2.448359 0.000000 3.977580 11.314464 4.732746 4.538231 8.716474 11.862379 2.316568 2.358668 0.000000 7.082365 2.466525 7.578582 7.903904 1.344711 2.429209 7.545929 9.635988 9.545874 0.000000 7.542017 3.575655 7.851189 8.590462 2.596955 2.439718 7.844086 10.105579 9.745975 1.408876 0.000000 4.654698 4.102099 5.353666 5.374723 1.420346 4.940047 5.293893 7.214203 7.426944 2.533162 3.411977 0.000000 9.004175 3.447912 9.302896 9.998633 3.618429 1.386392 9.316538 11.564237 11.188058 2.273841 1.487172 4.705821 0.000000 1.876267 6.830132 2.823731 2.841502 4.198134 7.652646 2.836970 4.603137 5.130996 5.226936 5.782749 2.778631 7.219489 0.000000 8.502195 1.270693 9.043186 9.169879 2.454171 1.375279 9.020878 11.015647 11.006676 1.593452 2.397428 3.856671 2.190469 6.628964 0.000000 4.141337 4.751509 5.199198 4.500060 2.431008 6.024034 4.777214 6.375113 6.835377 3.714521 4.719013 1.421137 5.948157 2.411082 4.812407 0.000000 4.135508 5.124502 4.457840 5.199062 2.480682 5.475895 4.834450 6.930868 7.027571 3.127547 3.502761 1.419246 4.930270 2.415676 4.630330 2.466285 0.000000 7.196094 4.979851 7.346132 8.455044 3.492775 3.758351 7.317838 9.695372 9.097740 2.636656 1.433925 3.811120 2.534510 5.617192 3.827762 5.119989 3.424787 0.000000 2.833447 6.144400 4.079087 3.126259 3.726205 7.325828 3.571172 5.005648 5.669986 4.945577 5.778083 2.449451 7.116323 1.404094 6.160898 1.407545 2.845613 5.908930 0.000000 2.820185 6.436475 3.071505 4.066095 3.756724 6.880765 3.645590 5.696006 5.900261 4.519219 4.833326 2.444605 6.288399 1.403759 6.018484 2.838260 1.408389 4.516616 2.471025 0.000000 9.940387 4.803581 10.111191 11.064494 4.954473 2.496007 10.138097 12.474938 11.903246 3.621109 2.505748 5.911416 1.425610 8.238243 3.575572 7.196538 5.919891 2.896458 8.279344 7.195287 0.000000 8.342018 5.951421 8.359025 9.689734 4.830178 4.246290 8.346246 10.770478 9.975646 3.821016 2.438936 5.205554 2.864818 6.873856 4.711461 6.506010 4.732538 1.395348 7.253574 5.713817 2.489343 0.000000 9.635777 5.865667 9.681843 10.911598 5.416597 3.740424 9.699007 12.106070 11.348676 4.189030 2.821278 6.092883 2.436039 8.073521 4.597627 7.410259 5.819575 2.461042 8.318976 6.937256 1.400340 1.440744 0.000000 2.708381 10.506937 3.639551 3.158161 7.899323 11.222976 1.359903 1.373866 1.383613 8.837039 9.169409 6.546649 10.633690 4.043191 10.279796 5.875191 6.169099 8.644840 4.596890 4.966311 11.457447 9.648027 11.006293 0.000000 6.592326 2.130641 7.360367 7.019181 1.044201 3.717496 7.246694 8.993509 9.291458 1.962479 3.360432 2.114983 4.085441 4.746660 2.373342 2.627058 3.358663 4.432424 4.014371 4.525960 5.493627 5.718094 6.147025 8.422693 0.000000 5.007328 4.416521 6.179198 5.106270 2.645402 6.016731 5.558975 6.946637 7.468294 3.933337 5.105856 2.185094 6.161522 3.410731 4.724400 1.095547 3.456365 5.717987 2.174013 3.933754 7.481456 7.091228 7.856295 6.538820 2.430855 0.000000 4.990644 5.098964 5.036715 6.152586 2.730489 5.021063 5.659264 7.833848 7.798885 2.911007 2.932579 2.184069 4.315454 3.409982 4.399112 3.454412 1.092356 2.716859 3.936293 2.171351 5.168142 3.930397 4.993698 7.013089 3.690490 4.356452 0.000000 6.207620 5.477011 6.347075 7.538133 3.469843 4.644443 6.272296 8.669085 8.049153 3.016056 2.208800 3.363903 3.535254 4.726997 4.456030 4.589643 2.724905 1.094270 5.169619 3.613156 3.990309 2.158175 3.452512 7.598977 4.494995 5.330762 2.141164 0.000000 2.945510 6.837181 4.407452 2.691851 4.616696 8.209106 3.592286 4.512869 5.457533 5.882643 6.783917 3.451779 8.084103 2.173228 6.991282 2.188121 3.939053 6.950915 1.094059 3.452902 9.276072 8.291631 9.347492 4.339893 4.738559 2.528355 5.029148 6.211507 0.000000 2.915374 7.297370 2.590613 4.362493 4.664251 7.509677 3.722336 5.770280 5.873593 5.252683 5.340426 3.448862 6.781506 2.168784 6.775598 3.931770 2.190397 4.790007 3.450129 1.094740 7.533083 5.817472 7.108620 5.003693 5.491257 5.027185 2.528177 3.831747 4.336394 0.000000 10.997637 5.177497 11.173846 12.084778 5.795394 2.761083 11.212705 13.537011 12.971752 4.451187 3.498835 6.858067 2.177907 9.271446 4.056823 8.113071 6.944850 3.989916 9.253193 8.246236 1.093474 3.486853 2.184467 12.528809 6.207909 8.314621 6.196249 5.083685 10.230580 8.596339 0.000000 8.385820 6.994572 8.285084 9.839257 5.647805 5.340255 8.256559 10.700960 9.737729 4.768280 3.438241 5.809641 3.958356 7.096796 5.770786 7.059805 5.142247 2.163883 7.637695 5.907371 3.464295 1.094331 2.195461 9.518394 6.594212 7.735671 4.352117 2.488750 8.665589 5.839706 4.372239 0.000000 10.523443 6.875569 10.491089 11.856819 6.512195 4.644048 10.517213 12.947638 12.072108 5.283628 3.917539 7.157257 3.429078 9.030443 5.616358 8.472878 6.810606 3.438868 9.339812 7.860497 2.158360 2.187767 1.096628 11.805942 7.240276 8.934668 5.951168 4.336994 10.370389 7.941295 2.511049 2.500919 0.000000 2.615364 10.636795 3.636105 1.878488 8.167885 11.713298 2.681836 1.035673 3.285651 9.291392 9.867449 6.798806 11.311398 4.177299 10.618259 5.892604 6.579682 9.572419 4.494339 5.362627 12.297167 10.721214 12.018972 2.067889 8.507141 6.438889 7.518610 8.580164 3.928764 5.513155 13.345052 10.737016 12.907530 0.000000 3.990253 12.122444 4.729627 3.642396 9.597404 13.055323 3.337155 1.017745 2.581916 10.643644 11.091385 8.230343 12.552725 5.612547 12.026242 7.381303 7.929395 10.642458 6.013971 6.674922 13.440044 11.682704 13.034781 2.087273 10.002315 7.923992 8.813534 9.603559 5.478570 6.685185 14.506156 11.566304 13.852401 1.785608 0.000000 4.800325 12.027992 5.627540 5.105123 9.491089 12.653033 3.217000 2.612577 1.018222 10.351708 10.594608 8.226805 12.018330 5.970986 11.772429 7.531740 7.927405 9.983164 6.365902 6.830104 12.749791 10.862548 12.217312 2.098222 10.008897 8.068293 8.734633 8.952771 6.018953 6.857354 13.806847 10.632419 12.939710 3.609463 2.512096 0.000000 4.245269 11.095497 4.878258 5.102692 8.487321 11.448772 2.454848 3.265167 1.018082 9.197445 9.266276 7.250597 10.689643 5.156744 10.686047 6.822510 6.773319 8.515416 5.780850 5.722583 11.311409 9.298692 10.678622 2.058116 9.141221 7.504521 7.453994 7.470252 5.738575 5.640858 12.377652 8.992554 11.348800 4.109219 3.571799 1.755090 0.000000 C15H13N5O3S 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 0 330.2571999999998 AuxInfo=1/0/N:22,23,18,21,16,17,19,20,12,14,11,13,10,15,24,8,9,5,6,7,2,3,4,1/E:(5,6)(7,8)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.1,22.1,23.1/rA:37SO1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s5;s10;s5;s6s11;s1;s2s6s10;s12;s12;s11;s14s16;s14s17;s13;s18;s21s22;s7s8s9;s5;s16;s17;s18;s19;s20;s21;s22;s23;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4911225 0.0840536 0.0771711 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= 15225 NPrTT= 78357 LenC2= 11891 LenP2D= 36809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.50D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -1474.52952459969 -1474.63731154639 -0.107786946703 -1474.14034933982 0.496962206573 -1473.87295368669 0.267395653133 -1473.87292075764 0.000032929050 -1472.92836676521 0.944553992429 -1468.46616548698 4.462201278227 -1474.21756787855 -5.751402391570 -1474.75400403295 -0.536436154403 -1475.14185645293 -0.387852419975 -1475.16695611649 -0.025099663565 -1475.26000342848 -0.093047311985 -1475.26154032013 -0.001536891652 -1475.27541620719 -0.013875887060 -1475.27654004144 -0.001123834252 -1475.27662880626 -0.000088764815 -1475.27665481906 -0.000026012802 -1475.27665890720 -0.000004088140 -1475.27665991516 -0.000001007967 -1475.27666017355 -0.000000258383 -1475.27666020509 -0.000000031544 -1475.27666021143 -0.000000006341 -1475.27666021226 -0.000000000825 -1475.27666021232 -0.000000000065 -1475.27666021236 -0.000000000033 -1475.27666021236 -0.000000000007 -1475.27666021 26 1.469238636362e+03 -7.473532180690e+03 2.521088163068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131211. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.57D+03 4.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 5.40D+02 3.59D+00. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.93D+00 1.43D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.13D-03 4.23D-03. 104 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 6.03D-07 6.35D-05. 21 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 6.37D-11 5.56D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 7.78D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 572 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.773 25.147 265.745 7.354 14.272 140.162 866.362 62.894 721.796 -6.443 78.426 298.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3712.100S 2018-03-24T08:53:51.000+01:00 -88.30409 -18.76689 -18.76638 -18.76201 -14.09790 -14.04962 -14.03903 -14.02205 -13.97573 -10.04916 -10.00066 -9.99830 -9.99605 -9.97436 -9.95948 -9.95602 -9.95510 -9.95468 -9.95313 -9.93783 -9.93755 -9.93621 -9.92280 -9.91758 -7.89490 -5.91441 -5.91343 -5.91212 -0.97687 -0.96423 -0.92958 -0.92696 -0.87804 -0.86771 -0.83324 -0.82674 -0.80728 -0.77956 -0.74872 -0.72804 -0.71588 -0.68217 -0.66802 -0.63645 -0.60807 -0.60195 -0.57948 -0.55639 -0.55017 -0.53937 -0.53755 -0.51670 -0.50657 -0.49615 -0.48317 -0.46218 -0.45814 -0.45361 -0.44110 -0.43307 -0.42552 -0.42091 -0.41845 -0.41116 -0.40202 -0.39983 -0.39324 -0.38296 -0.37675 -0.35860 -0.35456 -0.34480 -0.34267 -0.33669 -0.32439 -0.29683 -0.28036 -0.27427 -0.27388 -0.26126 -0.25689 -0.24979 -0.24827 -0.24336 -0.23560 -0.23337 -0.22376 -0.20727 -0.18595 -0.15264 -0.09071 -0.08368 -0.08260 -0.05205 -0.04180 -0.02374 -0.01845 -0.00877 0.02144 0.03116 0.03673 0.04633 0.06217 0.06578 0.07143 0.08789 0.09249 0.09664 0.10645 0.11050 0.11947 0.12429 0.13436 0.14046 0.14391 0.14675 0.15495 0.16211 0.16996 0.17872 0.18887 0.19143 0.20378 0.21230 0.21631 0.23578 0.23789 0.24353 0.25336 0.25763 0.26205 0.26861 0.27031 0.28062 0.28359 0.29229 0.29644 0.30267 0.30636 0.31357 0.31754 0.32685 0.33192 0.33459 0.34451 0.34666 0.35276 0.35804 0.36243 0.36688 0.36759 0.37049 0.37340 0.37776 0.38024 0.39087 0.39700 0.40174 0.40308 0.40869 0.41447 0.42485 0.42829 0.43244 0.43853 0.44413 0.44997 0.45443 0.45969 0.47486 0.48355 0.49316 0.49414 0.49701 0.51367 0.52603 0.54375 0.55261 0.56398 0.57576 0.58099 0.58577 0.58971 0.59901 0.61193 0.61370 0.61793 0.62659 0.63237 0.64573 0.65748 0.66410 0.68698 0.68790 0.69320 0.70073 0.71733 0.73138 0.74631 0.76402 0.78022 0.78287 0.79015 0.80044 0.80190 0.83110 0.84525 0.85901 0.87361 0.88635 0.89166 0.90079 0.90892 0.91866 0.93237 0.94301 0.94790 0.96729 0.97503 0.98900 0.99664 1.00182 1.01810 1.02724 1.04159 1.07988 1.09363 1.10551 1.12020 1.14366 1.15153 1.16515 1.18396 1.20773 1.23612 1.31808 1.32489 1.33262 1.39458 1.40181 1.42130 1.44780 1.47033 1.48662 1.55269 1.70313 5.06248 5.09906 5.16190 7.39219 22.25220 22.28901 22.31536 22.48366 22.49472 22.50921 22.53352 22.54976 22.57676 22.59274 22.66040 22.66963 22.70292 22.73990 22.75583 31.38346 31.45353 31.47081 31.49031 31.57419 41.42078 41.44760 41.54901 191.63878 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 S O O O N N N N N 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 0.868136 -0.239236 -0.513418 -0.573155 -0.394578 -0.045811 -0.394528 -0.637769 -0.616549 0.019542 0.219983 0.508871 0.033466 -0.039665 -0.102169 -0.419060 -0.347587 -0.297261 -0.198951 -0.245181 -0.325675 -0.282344 -0.181361 0.362781 0.352206 0.260276 0.278180 0.252272 0.284999 0.292795 0.265104 0.234939 0.233781 0.397398 0.320561 0.320499 0.348508 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 N N N N N C C C C C C C C C C C C C C C 0.868136 -0.239236 -0.513418 -0.573155 -0.042372 -0.045811 -0.394528 0.080190 0.052459 0.019542 0.219983 0.508871 0.033466 -0.039665 -0.102169 -0.158784 -0.069407 -0.044989 0.086048 0.047613 -0.060571 -0.047405 0.052420 0.362781 0.00000 -2.96055475e+00 2.16237048e+00 -1.83550892e+00 4.54772649e+02 2.51467943e+01 2.65744527e+02 7.35359731e+00 1.42721011e+01 1.40162072e+02 -5.4934 -1.3148 -0.0013 0.0013 0.0018 0.9474 12.7401 25.6344 33.6775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6209 25.6201 33.6596 50.9541 53.6777 78.1491 112.7257 120.4815 135.9925 146.3264 160.2468 168.8169 234.8048 246.1253 266.6498 271.3219 278.6022 282.2263 320.1239 347.6299 359.6832 383.3510 390.8915 411.9081 424.6215 450.0942 474.3950 479.7245 489.1008 520.1644 531.7174 542.7631 549.0544 559.4772 597.0191 615.8934 618.9069 655.6241 674.9683 677.3934 706.7984 721.4818 733.9639 755.2809 763.6443 769.6104 806.1769 815.1280 833.5448 845.5656 868.4041 870.4934 878.5899 910.9495 939.5547 954.7263 969.2258 977.3655 980.9895 992.6709 995.9219 1005.2937 1059.5424 1062.9033 1084.6026 1103.5142 1110.1909 1118.0969 1148.9255 1178.0046 1186.1797 1233.0792 1275.5541 1289.6271 1297.2935 1344.2053 1380.5822 1404.3123 1407.0562 1448.1155 1477.3570 1487.9425 1510.7745 1512.8366 1517.0447 1585.5619 1593.6257 1606.5474 1609.0980 1633.8774 1640.7274 1660.0262 3133.3984 3144.1667 3146.5474 3157.3731 3168.1824 3170.4760 3177.5400 3184.2058 3221.6626 3273.4802 3538.9215 3625.6335 3688.3728 6.5589 6.6535 5.9129 5.4637 4.6819 5.3401 6.9925 6.2247 7.4908 7.7102 8.2014 6.2189 7.3551 5.5847 6.7140 6.8854 6.7739 7.5789 3.8991 5.1806 1.8359 6.7269 2.7201 2.9854 3.5763 2.7379 6.7813 2.4021 2.3471 2.7815 2.0454 1.7236 4.0593 5.5643 7.2583 4.9069 6.8526 7.7754 8.2239 8.9997 5.4880 5.0037 4.0217 1.4785 6.7290 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