Gaussian 09 GINC-KIMIK2027 CBGUSER 000289107 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.24839999999983 0 1 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,7,10,14,11,6,9,8,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s4s7;s4;s1;s10;s10;s5s11;s11;s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29455.inp" -scrdir="/scratch/" chk=000289107.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 000289107 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 6 11 8 9 8 9 10 14 34 35 7 8 22 9 23 24 12 13 14 15 16 25 17 26 19 20 27 18 28 18 29 30 21 31 21 32 33 1.8147 1.7328 1.2047 1.2022 1.4393 1.4444 1.4468 1.3825 1.0046 1.0145 1.5234 1.5227 1.1198 1.5194 1.1123 1.1091 1.4062 1.4061 1.4153 1.4042 1.396 1.0924 1.3961 1.0915 1.4279 1.3875 1.0928 1.3984 1.0899 1.3982 1.0896 1.0877 1.3827 1.0862 1.4106 1.0861 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 9 14 14 34 1 1 1 7 7 8 6 6 6 9 9 23 2 2 4 3 3 4 4 4 12 1 1 14 10 10 16 10 10 17 5 5 11 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 9 10 10 34 35 35 7 8 22 8 22 22 9 23 24 23 24 24 4 6 6 4 7 7 12 13 13 14 15 15 16 25 25 17 26 26 11 19 19 20 27 27 18 28 28 18 29 29 17 30 30 21 31 31 21 32 32 20 33 33 106.6582 111.4785 124.3363 124.1612 120.2443 121.657 116.0153 115.0548 108.6721 104.8212 106.3566 112.0319 109.8577 106.4741 113.4207 112.5278 109.4826 110.3434 104.6208 124.9 127.2356 107.8637 124.7444 127.4451 107.8053 119.6977 119.821 120.4812 120.7526 118.7881 120.2211 119.2801 120.8719 119.8405 119.2981 120.7213 119.9748 121.8073 119.404 118.7546 120.5268 119.599 119.8718 120.6194 119.406 119.9746 120.6035 119.456 119.9406 119.7167 120.1279 120.1554 119.8388 119.7268 120.4326 119.5772 120.6864 119.7362 121.0773 119.8117 119.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 6 6 9 9 10 10 8 8 10 10 8 8 9 9 34 34 35 35 1 1 1 8 8 8 22 22 22 1 1 7 7 22 22 6 6 23 23 24 24 4 4 13 13 4 4 12 12 1 1 15 15 1 1 14 14 10 10 25 25 10 10 26 26 5 5 11 11 11 11 27 27 12 12 28 28 13 13 29 29 14 14 31 31 15 15 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 7 8 22 14 15 2 6 2 6 3 7 3 7 12 13 12 13 11 19 11 19 9 23 24 9 23 24 9 23 24 2 4 2 4 2 4 3 4 3 4 3 4 16 25 16 25 17 26 17 26 5 19 5 19 20 27 20 27 18 28 18 28 18 29 18 29 21 31 21 31 21 32 21 32 17 30 17 30 16 30 16 30 20 33 20 33 19 33 19 33 -48.2964 70.7892 -171.8032 -89.9948 95.6 -179.3195 0.9787 -1.0398 179.2584 -179.3036 -0.0788 2.4131 -178.3621 156.0049 -23.8505 -25.9297 154.2148 -172.7189 9.432 -9.7853 172.3657 121.7627 1.2903 -117.2306 1.3973 -119.0751 122.4039 -118.6471 120.8805 2.3595 54.4351 -125.872 178.841 -1.4662 -59.7154 119.9775 178.351 -0.8466 -58.6729 122.1294 55.9558 -123.2419 -179.863 1.1347 -0.0086 -179.0109 179.583 0.4595 -0.2712 -179.3948 7.3119 -174.8256 -178.3629 -0.5003 175.1168 -4.3113 0.681 -178.7471 0.24 -179.7759 179.2527 -0.7631 0.3244 -179.6415 179.4546 -0.5113 177.843 -1.6766 -0.072 -179.5916 -0.28 179.895 179.1465 -0.6785 -0.1889 179.8095 179.827 -0.1745 -0.0973 179.9042 179.8684 -0.13 0.4751 -179.6865 179.9913 -0.1703 -0.3029 179.8575 179.5238 -0.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 11244 LenP2D= 36076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.58D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00480 0.00711 0.00854 0.01076 0.01290 0.01776 0.01826 0.01873 0.01927 0.01984 0.02000 0.02037 0.02047 0.02085 0.02093 0.02110 0.02112 0.02115 0.02125 0.02130 0.02130 0.02135 0.02178 0.02196 0.02660 0.03393 0.03918 0.04298 0.04981 0.05389 0.05844 0.07397 0.08620 0.09870 0.15025 0.15544 0.15921 0.15989 0.16000 0.16000 0.16001 0.16006 0.16011 0.16021 0.16106 0.16651 0.19171 0.21627 0.21997 0.22015 0.22041 0.22544 0.22941 0.23968 0.24613 0.24884 0.24919 0.25090 0.25381 0.26731 0.28633 0.29103 0.29248 0.30150 0.30398 0.31805 0.32259 0.32701 0.33619 0.34488 0.34560 0.34604 0.34813 0.34826 0.34873 0.35089 0.35247 0.35293 0.37303 0.38662 0.39222 0.39729 0.41082 0.41829 0.42070 0.43723 0.44133 0.45149 0.45283 0.45479 0.45987 0.46431 0.46722 0.46971 0.48583 0.49160 0.88359 1.03250 RFO step: Lambda=-3.30379113D-08. 1 2 0.00101970 0.00000042 0.00000067 0.00000064 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.62585 3.48080 2.36775 2.36073 2.69462 2.71185 2.72995 2.61981 1.92027 1.93094 2.89913 2.90018 2.08758 2.88772 2.09061 2.08220 2.67479 2.67556 2.71228 2.67431 2.66716 2.06437 2.66577 2.06517 2.70227 2.66720 2.07075 2.67136 2.06967 2.67212 2.07000 2.06999 2.65692 2.07275 2.67765 2.06738 2.07122 1.79403 1.95522 2.16226 2.16570 2.10028 2.10401 2.07486 2.02490 1.97581 1.76694 1.84439 1.96852 1.88170 1.84340 1.95050 1.98770 1.87486 1.92604 1.87862 2.18730 2.21228 1.88319 2.18338 2.21635 1.88320 2.09312 2.08534 2.10471 2.10056 2.07611 2.10309 2.08359 2.09745 2.10202 2.08457 2.09219 2.10642 2.12352 2.10519 2.05447 2.11287 2.06844 2.10169 2.10279 2.08377 2.09663 2.10208 2.08538 2.09572 2.08859 2.09731 2.09728 2.11244 2.07585 2.09490 2.07243 2.10172 2.10902 2.11099 2.08013 2.09205 -0.83949 1.29746 -2.97648 -1.53044 1.69949 3.13667 0.02428 -0.00771 -3.12010 -3.08321 0.08149 0.06117 -3.05731 2.41264 -0.73566 -0.73207 2.40282 -3.06264 0.08246 -0.01849 3.12661 2.36646 0.33306 -1.80049 0.16165 -1.87176 2.27788 -1.89001 2.35978 0.22623 0.81852 -2.35281 3.05299 -0.11834 -1.12105 1.99081 3.01369 -0.15158 -1.18536 1.93256 0.85793 -2.30734 3.13488 0.00943 0.00007 -3.12538 3.14083 0.00518 -0.00752 3.14002 0.08052 -3.06448 3.13239 -0.01261 3.06708 -0.05406 0.01396 -3.10717 0.00677 -3.13662 3.13217 -0.01121 0.00822 -3.13709 -3.13936 -0.00149 -3.14137 -0.00125 0.00360 -3.13947 -0.00579 3.14133 3.11496 -0.02111 -0.00608 3.13719 3.13732 -0.00259 -0.00150 3.13842 -3.13934 0.00057 0.00437 3.14149 -3.13573 0.00139 -0.00336 -3.14045 3.13268 -0.00441 0.00001 -0.00003 0.00002 0.00004 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00003 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-0.00060 0.00023 0.00017 -0.00007 -0.00013 -0.00051 -0.00059 -0.00021 -0.00029 0.00044 0.00074 0.00010 0.00040 -0.00094 -0.00118 0.00099 0.00075 -0.00071 -0.00091 -0.00082 -0.00064 -0.00083 -0.00074 -0.00068 -0.00088 -0.00079 0.00027 0.00033 0.00025 0.00031 0.00028 0.00033 0.00066 0.00075 0.00084 0.00093 0.00078 0.00086 0.00014 0.00012 -0.00016 -0.00018 -0.00012 -0.00005 0.00018 0.00025 -0.00026 -0.00003 -0.00023 0.00000 0.00009 0.00011 0.00006 0.00008 0.00000 0.00003 0.00003 0.00006 -0.00005 -0.00002 -0.00012 -0.00009 0.00017 0.00015 -0.00006 -0.00008 -0.00007 -0.00006 -0.00009 -0.00009 0.00012 -0.00001 0.00010 -0.00003 -0.00010 0.00003 -0.00013 0.00000 0.00006 0.00002 0.00008 0.00004 0.00001 0.00005 0.00000 0.00004 3.62594 3.48073 2.36774 2.36075 2.69464 2.71190 2.72998 2.61978 1.92028 1.93092 2.89910 2.90024 2.08757 2.88770 2.09059 2.08223 2.67483 2.67557 2.71232 2.67434 2.66717 2.06435 2.66578 2.06517 2.70229 2.66717 2.07076 2.67137 2.06967 2.67213 2.07001 2.06999 2.65691 2.07276 2.67768 2.06738 2.07123 1.79400 1.95520 2.16218 2.16579 2.10035 2.10413 2.07484 2.02492 1.97574 1.76694 1.84439 1.96853 1.88174 1.84348 1.95058 1.98761 1.87495 1.92595 1.87856 2.18725 2.21230 1.88322 2.18343 2.21626 1.88323 2.09317 2.08533 2.10467 2.10055 2.07621 2.10300 2.08362 2.09746 2.10200 2.08459 2.09219 2.10639 2.12352 2.10515 2.05451 2.11294 2.06839 2.10167 2.10279 2.08377 2.09662 2.10209 2.08537 2.09572 2.08858 2.09732 2.09729 2.11245 2.07581 2.09493 2.07242 2.10173 2.10902 2.11096 2.08015 2.09206 -0.84004 1.29687 -2.97704 -1.53102 1.69889 3.13690 0.02445 -0.00778 -3.12023 -3.08373 0.08090 0.06096 -3.05760 2.41308 -0.73492 -0.73197 2.40321 -3.06358 0.08127 -0.01750 3.12736 2.36575 0.33215 -1.80131 0.16101 -1.87259 2.27713 -1.89069 2.35890 0.22544 0.81880 -2.35248 3.05324 -0.11803 -1.12077 1.99114 3.01436 -0.15083 -1.18452 1.93348 0.85871 -2.30648 3.13502 0.00954 -0.00009 -3.12556 3.14071 0.00513 -0.00734 3.14027 0.08026 -3.06451 3.13216 -0.01261 3.06717 -0.05395 0.01402 -3.10709 0.00677 -3.13659 3.13220 -0.01116 0.00817 -3.13712 -3.13948 -0.00159 -3.14120 -0.00110 0.00353 -3.13955 -0.00585 3.14127 3.11487 -0.02119 -0.00596 3.13719 3.13742 -0.00262 -0.00160 3.13844 -3.13947 0.00057 0.00443 3.14151 -3.13565 0.00143 -0.00336 -3.14041 3.13268 -0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.003954 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.336195e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 6 11 8 9 8 9 10 14 34 35 7 8 22 9 23 24 12 13 14 15 16 25 17 26 19 20 27 18 28 18 29 30 21 31 21 32 33 1.9187 1.842 1.253 1.2492 1.4259 1.4351 1.4446 1.3863 1.0162 1.0218 1.5342 1.5347 1.1047 1.5281 1.1063 1.1019 1.4154 1.4158 1.4353 1.4152 1.4114 1.0924 1.4107 1.0928 1.43 1.4114 1.0958 1.4136 1.0952 1.414 1.0954 1.0954 1.406 1.0968 1.4169 1.094 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 9 14 14 34 1 1 1 7 7 8 6 6 6 9 9 23 2 2 4 3 3 4 4 4 12 1 1 14 10 10 16 10 10 17 5 5 11 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 9 10 10 34 35 35 7 8 22 8 22 22 9 23 24 23 24 24 4 6 6 4 7 7 12 13 13 14 15 15 16 25 25 17 26 26 11 19 19 20 27 27 18 28 28 18 29 29 17 30 30 21 31 31 21 32 32 20 33 33 102.7904 112.0258 123.8884 124.0856 120.3372 120.551 118.8808 116.0181 113.2056 101.238 105.6756 112.7881 107.8136 105.6189 111.7557 113.8869 107.4213 110.3538 107.637 125.323 126.7543 107.899 125.0984 126.9874 107.8993 119.9268 119.4812 120.5909 120.3535 118.9522 120.4982 119.3811 120.1753 120.4371 119.4368 119.8736 120.6887 121.6689 120.6182 117.7126 121.0586 118.5129 120.418 120.4809 119.3912 120.1279 120.4402 119.4835 120.0759 119.6675 120.1672 120.1652 121.0337 118.9376 120.0287 118.7413 120.4197 120.8382 120.9508 119.1828 119.8659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 6 6 9 9 10 10 8 8 10 10 8 8 9 9 34 34 35 35 1 1 1 8 8 8 22 22 22 1 1 7 7 22 22 6 6 23 23 24 24 4 4 13 13 4 4 12 12 1 1 15 15 1 1 14 14 10 10 25 25 10 10 26 26 5 5 11 11 11 11 27 27 12 12 28 28 13 13 29 29 14 14 31 31 15 15 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 7 8 22 14 15 2 6 2 6 3 7 3 7 12 13 12 13 11 19 11 19 9 23 24 9 23 24 9 23 24 2 4 2 4 2 4 3 4 3 4 3 4 16 25 16 25 17 26 17 26 5 19 5 19 20 27 20 27 18 28 18 28 18 29 18 29 21 31 21 31 21 32 21 32 17 30 17 30 16 30 16 30 20 33 20 33 19 33 19 -48.0995 74.3389 -170.5396 -87.6879 97.3738 179.7178 1.3909 -0.4418 -178.7688 -176.6552 4.6692 3.5048 -175.1708 138.2343 -42.15 -41.9444 137.6713 -175.4764 4.7244 -1.0593 179.1415 135.5882 19.0828 -103.1606 9.2616 -107.2437 130.5128 -108.2893 135.2053 12.9619 46.8978 -134.8059 174.9234 -6.7803 -64.2315 114.0648 172.6718 -8.6848 -67.9162 110.7273 49.1558 -132.2008 179.6152 0.5402 0.0038 -179.0711 179.9562 0.2966 -0.4308 179.9097 4.6132 -175.582 179.4727 -0.7225 175.7307 -3.0972 0.7999 -178.028 0.3877 -179.715 179.4602 -0.6425 0.4711 -179.7423 -179.8722 -0.0856 -179.9871 -0.0715 0.206 -179.8785 -0.3316 179.9851 178.474 -1.2093 -0.3483 179.748 179.7551 -0.1486 -0.0857 179.818 -179.871 0.0327 0.2506 179.9943 -179.664 0.0797 -0.1928 -179.9347 179.4891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,7,10,14,11,6,9,8,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s4s7;s4;s1;s10;s10;s5s11;s11;s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.159302 0.000000 4.938903 4.631661 0.000000 3.750998 2.346710 2.347572 0.000000 3.050888 2.972017 5.505424 3.815410 0.000000 1.814682 2.447436 3.609404 2.394703 3.739220 0.000000 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5.366989 5.777871 2.452296 7.021147 5.449177 1.429980 2.818920 7.839142 6.481990 7.611215 0.000000 4.142177 6.308516 5.911452 5.817777 4.258247 5.013601 4.691722 5.633481 5.388183 6.771184 2.460863 7.832469 6.924337 2.871961 1.411420 8.884167 8.103757 9.012392 2.456364 0.000000 4.662111 6.235768 6.237508 5.876998 3.732857 5.487238 5.319806 5.742943 5.718356 6.584448 2.823051 7.708341 6.463708 2.468735 2.433760 8.594163 7.509633 8.513444 1.405983 1.416950 0.000000 2.393323 2.841299 4.267945 3.074334 4.632033 1.104702 2.210622 2.147793 3.126848 4.396341 3.834171 5.248824 5.172443 4.678300 4.631577 6.573435 6.510519 7.120017 5.979612 5.940846 6.502319 0.000000 2.905372 4.266949 2.852171 3.048142 4.405872 2.199021 1.106305 3.115052 2.138068 4.353033 2.696418 5.154244 5.169170 3.664846 2.717820 6.478276 6.491909 7.060001 4.402607 3.667508 4.400907 3.033987 0.000000 3.569694 4.481352 2.793900 3.218875 5.635742 2.221871 1.101854 3.296744 2.172669 4.557927 4.143889 5.050455 5.674469 5.169724 4.284914 6.457718 6.953928 7.293600 6.091362 5.367538 6.170989 2.419064 1.782320 0.000000 6.558091 4.662837 2.514980 2.702836 6.641013 4.766416 4.266415 3.968020 2.844484 2.179742 6.733834 1.092416 3.447988 6.816976 7.352402 2.178896 3.921856 3.443614 7.501683 7.988611 8.045170 5.108975 4.976102 4.574485 0.000000 4.953215 2.535881 4.671547 2.689061 3.149193 4.218109 4.718629 2.821775 3.957894 2.177222 4.720873 3.446295 1.092840 3.972131 5.860999 3.921258 2.181260 3.445162 4.654726 6.338282 5.797256 4.959501 5.002043 5.718906 4.346485 0.000000 2.904144 5.755611 5.454943 5.370206 4.624499 3.822013 3.551783 4.950577 4.758697 6.641361 2.164261 7.648187 7.108184 3.456583 1.095791 8.906230 8.451913 9.269030 3.914346 2.181510 3.434133 4.483630 2.662133 3.928513 7.594092 6.601069 0.000000 8.604517 6.141696 4.734552 4.642943 7.944280 6.951510 6.618773 5.827715 5.136263 3.431178 8.601124 2.169984 3.923658 8.337570 9.314720 1.095223 3.439120 2.179924 8.831967 9.754592 9.514093 7.338548 7.219103 7.044755 2.502366 5.016456 9.731356 0.000000 7.458422 4.736137 6.161704 4.638562 5.382486 6.591616 6.923462 5.119934 5.831364 3.432278 7.141103 3.924887 2.170467 6.235777 8.194494 3.438872 1.095399 2.179872 6.592913 8.462172 7.713054 7.238658 7.242158 7.840728 5.017246 2.507586 8.983503 4.346940 0.000000 8.973550 6.177801 6.192764 5.362960 7.461552 7.670563 7.669934 6.269800 6.281626 3.918345 8.773887 3.444225 3.443484 8.116337 9.670086 2.180483 2.180823 1.095390 8.470788 9.962404 9.385108 8.194838 8.131832 8.370767 4.348311 4.350642 10.316700 2.513814 2.513411 0.000000 5.031292 5.554363 6.643457 5.652575 2.676957 5.737651 5.947263 5.450642 6.009614 5.997898 3.447101 7.235096 5.425771 2.183060 3.915755 7.879809 6.274926 7.464760 1.096850 3.447929 2.173328 6.758232 5.327011 6.981528 7.843582 4.591979 5.011149 8.887976 6.214843 8.227070 0.000000 4.992604 7.307015 6.415455 6.646586 5.352239 5.814105 5.305914 6.551128 6.038923 7.616832 3.451468 8.582339 7.857814 3.965958 2.180052 9.645006 9.014656 9.847476 3.449070 1.094011 2.189493 6.689220 4.221092 5.828183 8.650790 7.337679 2.520234 10.457140 9.405940 10.788448 4.352861 0.000000 5.757871 7.202036 6.944267 6.742855 4.608022 6.537057 6.276223 6.724147 6.559863 7.323223 3.919064 8.382649 7.129101 3.454240 3.429956 9.167670 8.050145 9.025157 2.163538 2.180780 1.096045 7.568315 5.326935 7.107571 8.746059 6.497371 4.346403 10.056849 8.182811 9.826116 2.489323 2.523584 0.000000 4.130000 3.678426 6.440379 4.665134 1.016164 4.714259 5.481253 4.061639 5.512771 4.951043 3.381782 6.337386 4.183594 2.092277 4.563343 6.978800 5.117582 6.466229 2.652971 4.845752 4.051131 5.549445 5.290641 6.548709 7.055761 3.118326 5.510678 8.066741 5.005064 7.267707 2.448366 5.924452 4.751132 0.000000 2.667382 2.363972 5.774373 3.805689 1.021810 3.258431 4.346996 2.782090 4.648888 4.464277 2.681188 5.870555 4.084664 2.099084 4.086112 6.759029 5.291612 6.522346 3.375272 4.863573 4.562776 3.940938 4.377111 5.325756 6.419387 3.120087 4.786604 7.823079 5.455843 7.457031 3.695816 5.943234 5.509736 1.754903 0.000000 0.4772715 0.1899144 0.1773596 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= 235 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 11104 LenP2D= 35445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.06D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.48222601509 -1274.28934033858 0.192885676514 -1274.77571863306 -0.486378294479 -1274.86311583774 -0.087397204676 -1274.90751862233 -0.044402784597 -1274.91181769029 -0.004299067961 -1274.91233677403 -0.000519083733 -1274.91237801080 -0.000041236775 -1274.91239025664 -0.000012245839 -1274.91258791448 -0.000197657845 -1274.91258739377 0.000000520714 -1274.91258860082 -0.000001207049 -1274.91258875136 -0.000000150545 -1274.91258883001 -0.000000078645 -1274.91258883248 -0.000000002467 -1274.91258883274 -0.000000000267 -1274.91258883282 -0.000000000074 -1274.91258883275 0.000000000067 -1274.91258883 18 1.270683969947e+03 -6.552875775393e+03 2.225656904896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05785700e-02 1.43995183e-01 -3.55235222e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020999733 -0.062534012 -0.000224956 -0.019416559 -0.041674652 -0.056569174 -0.012733707 0.062114789 0.036940369 0.003989151 -0.002015013 -0.000936065 0.001690657 -0.004558706 -0.000471689 -0.019970205 -0.000222670 0.014872201 0.006591384 0.000518889 0.013026175 0.001147945 0.043061884 0.058427945 0.009991476 -0.057893926 -0.034851540 0.011023491 -0.008125722 0.007959130 0.007808020 0.025817696 -0.004042616 0.000232224 0.001478487 0.012219410 0.006852292 -0.006847098 -0.006898161 -0.005542492 0.007894410 -0.012389551 0.002089810 -0.001753320 0.007075402 -0.005762417 0.006388096 0.003882205 -0.001394008 -0.001101522 -0.008765824 -0.007540870 0.005379162 -0.005108812 -0.007305359 -0.008453602 -0.002533194 0.008945004 0.012415347 0.000209770 0.010121655 0.010332366 0.004241447 0.002585475 0.007857671 -0.007132665 -0.005412697 -0.000143566 -0.003451175 -0.002744294 0.001691911 -0.002840706 0.000024615 -0.000842874 -0.001921963 -0.000427343 0.001364306 0.001412112 0.000205515 -0.002601459 0.001004604 -0.002054612 0.002335215 0.002021110 -0.000314489 -0.000763285 -0.004004554 -0.003867875 0.002704180 -0.002687338 -0.002313978 0.001773163 -0.006107875 0.003798209 0.002385078 0.003610012 0.001017969 0.002397464 -0.001483275 -0.000911029 0.006634282 -0.010121176 -0.001402691 -0.005012968 0.005640420 0.062534012 0.016584249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1274.93475452028 -1274.93481308032 -0.000058560042 -1274.93481197441 0.000001105910 -1274.93510025825 -0.000288283838 -1274.93509992599 0.000000332264 -1274.93510067202 -0.000000746030 -1274.93510088785 -0.000000215832 -1274.93510093212 -0.000000044272 -1274.93510093346 -0.000000001334 -1274.93510093377 -0.000000000311 -1274.93510093379 -0.000000000020 -1274.93510093382 -0.000000000031 -1274.93510093 12 1.269513768062e+03 -6.464083380814e+03 2.181900749224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098434 -18.772902 -18.772000 -14.076929 -14.011585 -10.034725 -10.033640 -9.965345 -9.965148 -9.962674 -9.936319 -9.933783 -9.917259 -9.916926 -9.916085 -9.915976 -9.915586 -9.915247 -9.913840 -9.909348 -9.902877 -7.698994 -5.722632 -5.717618 -5.707659 -0.994826 -0.976934 -0.895724 -0.850765 -0.795031 -0.773414 -0.760441 -0.713692 -0.687063 -0.682435 -0.670301 -0.656953 -0.622004 -0.586450 -0.579352 -0.560638 -0.549457 -0.536001 -0.514412 -0.481070 -0.475010 -0.466632 -0.458801 -0.444578 -0.434343 -0.423984 -0.411713 -0.403937 -0.395484 -0.394686 -0.390778 -0.387360 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2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.234120 -0.204014 -0.185551 -0.317117 -0.697926 -0.603454 -0.497301 0.240377 0.163633 0.488744 -0.402032 -0.344493 -0.330350 0.518646 -0.228670 -0.218980 -0.219987 -0.239146 -0.393032 -0.271103 -0.194559 0.318847 0.303120 0.269970 0.265800 0.259614 0.255776 0.231342 0.228239 0.231851 0.221256 0.232273 0.226169 0.304247 0.353691 0.00000 -4.73567235e-02 2.66642816e-01 -4.35126696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1204 0.6777 -1.1060 1.3027 -122.8545 -137.3022 -115.6436 1.2776 1.8983 -12.1645 2.4123 -12.0354 9.6232 1.2776 1.8983 -12.1645 -131.0755 72.7795 -93.6299 -29.7692 94.6342 -4.8319 -21.7241 1.4076 -19.1895 7.6327 -5669.9453 -1650.2630 -1533.0110 462.1430 82.6620 550.2797 96.9327 20.9607 54.0910 -1191.4115 -1174.2102 -538.3696 4.5965 -23.8570 170.8155 0 -1274.9351009 5.053E-9 1.794E-5 1.7934509,-8.9480342,7.1545833,0.9498891,1.4113074,-9.0440286 C01 [X(C16H14N2O2S1)] -0.0473567 0.2666428 -0.4351267 @ 0.000016274 0.000017828 -0.000030326 -0.000009217 -0.000008090 -0.000022500 0.000004636 0.000027997 0.000023943 -0.000009127 -0.000035188 0.000000572 0.000048718 -0.000014420 0.000001985 0.000036056 -0.000004247 0.000026754 -0.000017491 0.000009266 -0.000024728 -0.000007395 0.000041548 0.000000760 0.000027340 -0.000035997 -0.000003864 0.000009336 0.000012171 -0.000004973 -0.000024919 -0.000069641 0.000034054 -0.000006474 -0.000004879 0.000004666 -0.000002250 -0.000005490 0.000008062 -0.000016797 0.000022809 0.000002989 0.000025365 0.000056431 -0.000040148 -0.000009364 -0.000006965 0.000007787 -0.000002548 -0.000003756 0.000002014 -0.000000599 0.000006296 0.000009903 0.000016017 0.000022014 0.000005754 -0.000006990 -0.000028235 0.000028274 -0.000014196 0.000012203 -0.000033011 -0.000001962 0.000001477 0.000002644 0.000006664 -0.000005999 0.000009176 0.000001938 -0.000009752 0.000004032 -0.000001985 -0.000006802 -0.000001052 -0.000003611 -0.000005163 -0.000000640 0.000001538 -0.000007410 -0.000000471 -0.000000823 -0.000004805 0.000006439 -0.000004404 0.000001312 0.000004445 -0.000004750 -0.000002466 0.000007276 -0.000011331 0.000000673 -0.000005836 -0.000001867 0.000005035 -0.000003006 -0.000000830 0.000003668 -0.000000118 -0.000015844 0.000005081 -0.000007123 -0.000019108 0.000013497 -0.000013734 284.24839999999983 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,7,10,14,11,6,9,8,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s4s7;s4;s1;s10;s10;s5s11;s11;s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000289107 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,7,10,14,11,6,9,8,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s4s7;s4;s1;s10;s10;s5s11;s11;s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30364.inp" -scrdir="/scratch/" chk=000289107-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 000289107 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000041 0.041718 0.013919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.374002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.7337603648 246 572 246 78 78 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 35 35 35 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 0 284.24839999999983 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,7,10,14,11,6,9,8,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s4s7;s4;s1;s10;s10;s5s11;s11;s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.308013 0.000000 5.226376 4.710648 0.000000 3.971280 2.381007 2.383603 0.000000 3.122862 3.131114 5.819458 4.081260 0.000000 1.918716 2.495304 3.654348 2.394528 3.786643 0.000000 2.935564 3.664431 2.488531 2.396345 4.593843 1.534151 0.000000 2.890916 1.252959 3.565865 1.425930 3.342473 1.534709 2.445662 0.000000 4.066071 3.572543 1.249244 1.435052 4.809914 2.439494 1.528114 2.372228 0.000000 5.250733 2.961166 2.968855 1.444627 4.641552 3.792053 3.792207 2.533253 2.543619 0.000000 1.841961 4.044464 5.093965 4.166074 2.463996 2.939241 3.288816 3.527084 4.137006 5.271434 0.000000 6.443059 4.195695 2.994780 2.476020 6.047457 4.792814 4.520062 3.708110 3.079078 1.415440 6.508552 0.000000 5.576806 2.997274 4.210931 2.470784 4.152374 4.496886 4.769729 3.062664 3.711406 1.415845 5.415356 2.459231 0.000000 2.850398 3.941614 5.493009 4.268316 1.386343 3.714872 4.164725 3.718616 4.583748 5.043332 1.435276 6.372242 4.820817 0.000000 2.814123 5.329226 5.333256 5.016977 3.749486 3.787129 3.639564 4.622591 4.604181 6.160553 1.415185 7.260731 6.447254 2.474766 0.000000 7.679774 5.157695 4.247713 3.763062 6.871853 6.115783 5.904608 4.900361 4.448751 2.440449 7.645202 1.411401 2.828449 7.316095 8.431775 0.000000 6.972636 4.242873 5.175024 3.759482 5.292951 5.886923 6.097273 4.433104 4.906332 2.440856 6.746272 2.829491 1.410666 6.024044 7.749172 2.444706 0.000000 7.913825 5.182350 5.196098 4.267570 6.560452 6.581603 6.581000 5.198426 5.209945 2.822955 7.754627 2.452450 2.451663 7.174584 8.653493 1.413626 1.414026 0.000000 4.162797 5.198699 6.050284 5.187904 2.446664 4.958779 5.103760 4.923242 5.366989 5.777871 2.452295 7.021146 5.449177 1.429979 2.818919 7.839142 6.481990 7.611214 0.000000 4.142176 6.308517 5.911452 5.817776 4.258247 5.013601 4.691722 5.633481 5.388183 6.771184 2.460864 7.832470 6.924337 2.871961 1.411420 8.884168 8.103757 9.012392 2.456364 0.000000 4.662110 6.235769 6.237508 5.876998 3.732857 5.487238 5.319807 5.742944 5.718356 6.584449 2.823051 7.708341 6.463708 2.468735 2.433760 8.594164 7.509633 8.513444 1.405983 1.416950 0.000000 2.393324 2.841298 4.267945 3.074334 4.632034 1.104702 2.210622 2.147792 3.126848 4.396340 3.834171 5.248825 5.172442 4.678300 4.631578 6.573435 6.510518 7.120017 5.979612 5.940847 6.502319 0.000000 2.905372 4.266949 2.852171 3.048142 4.405872 2.199021 1.106305 3.115052 2.138068 4.353033 2.696418 5.154245 5.169170 3.664846 2.717819 6.478277 6.491909 7.060002 4.402606 3.667507 4.400907 3.033987 0.000000 3.569694 4.481352 2.793900 3.218875 5.635742 2.221870 1.101854 3.296743 2.172668 4.557927 4.143889 5.050456 5.674468 5.169724 4.284914 6.457718 6.953928 7.293600 6.091361 5.367539 6.170989 2.419064 1.782320 0.000000 6.558091 4.662837 2.514980 2.702836 6.641014 4.766416 4.266415 3.968020 2.844484 2.179742 6.733834 1.092416 3.447988 6.816976 7.352402 2.178896 3.921856 3.443614 7.501682 7.988611 8.045171 5.108975 4.976102 4.574485 0.000000 4.953214 2.535881 4.671546 2.689060 3.149194 4.218109 4.718628 2.821775 3.957894 2.177221 4.720873 3.446294 1.092840 3.972131 5.860999 3.921259 2.181259 3.445162 4.654726 6.338282 5.797256 4.959501 5.002043 5.718905 4.346484 0.000000 2.904144 5.755611 5.454943 5.370207 4.624499 3.822013 3.551784 4.950577 4.758698 6.641361 2.164261 7.648187 7.108184 3.456584 1.095791 8.906231 8.451913 9.269030 3.914346 2.181510 3.434133 4.483631 2.662133 3.928514 7.594092 6.601070 0.000000 8.604517 6.141696 4.734552 4.642943 7.944280 6.951510 6.618773 5.827715 5.136263 3.431178 8.601124 2.169984 3.923658 8.337570 9.314720 1.095222 3.439119 2.179923 8.831966 9.754592 9.514093 7.338548 7.219103 7.044755 2.502366 5.016455 9.731356 0.000000 7.458422 4.736138 6.161705 4.638562 5.382486 6.591616 6.923462 5.119935 5.831364 3.432279 7.141102 3.924887 2.170468 6.235776 8.194494 3.438873 1.095399 2.179872 6.592912 8.462172 7.713054 7.238658 7.242158 7.840728 5.017247 2.507586 8.983503 4.346939 0.000000 8.973550 6.177801 6.192765 5.362960 7.461552 7.670563 7.669934 6.269800 6.281626 3.918345 8.773887 3.444224 3.443485 8.116337 9.670086 2.180483 2.180824 1.095390 8.470787 9.962404 9.385109 8.194838 8.131833 8.370767 4.348311 4.350642 10.316701 2.513813 2.513411 0.000000 5.031292 5.554364 6.643458 5.652575 2.676956 5.737651 5.947263 5.450642 6.009615 5.997898 3.447101 7.235097 5.425771 2.183060 3.915755 7.879810 6.274927 7.464761 1.096850 3.447929 2.173328 6.758232 5.327011 6.981529 7.843583 4.591980 5.011149 8.887976 6.214843 8.227071 0.000000 4.992603 7.307015 6.415455 6.646586 5.352238 5.814104 5.305914 6.551127 6.038923 7.616832 3.451467 8.582339 7.857813 3.965957 2.180051 9.645006 9.014656 9.847475 3.449069 1.094011 2.189492 6.689219 4.221091 5.828183 8.650789 7.337679 2.520234 10.457139 9.405940 10.788447 4.352861 0.000000 5.757871 7.202036 6.944266 6.742854 4.608022 6.537057 6.276223 6.724147 6.559863 7.323223 3.919064 8.382649 7.129100 3.454240 3.429956 9.167670 8.050145 9.025156 2.163538 2.180779 1.096045 7.568315 5.326935 7.107570 8.746058 6.497371 4.346402 10.056848 8.182810 9.826116 2.489323 2.523584 0.000000 4.129999 3.678427 6.440379 4.665133 1.016163 4.714259 5.481252 4.061640 5.512772 4.951043 3.381781 6.337386 4.183594 2.092277 4.563342 6.978801 5.117582 6.466229 2.652971 4.845751 4.051131 5.549445 5.290641 6.548708 7.055761 3.118327 5.510678 8.066741 5.005064 7.267707 2.448365 5.924451 4.751131 0.000000 2.667382 2.363973 5.774374 3.805689 1.021810 3.258432 4.346997 2.782091 4.648889 4.464278 2.681188 5.870556 4.084664 2.099084 4.086113 6.759030 5.291612 6.522347 3.375272 4.863573 4.562776 3.940938 4.377111 5.325756 6.419387 3.120087 4.786605 7.823079 5.455843 7.457032 3.695816 5.943234 5.509736 1.754903 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:18,16,17,21,20,12,13,19,15,7,10,14,11,6,9,8,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s4s7;s4;s1;s10;s10;s5s11;s11;s12;s13;s16s17;s14;s15;s19s20;s6;s7;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4772715 0.1899144 0.1773596 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= 12561 NPrTT= 64028 LenC2= 11104 LenP2D= 35445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.06D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 235 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.50287231420 -1274.18690106442 0.315971249782 -1274.79057918473 -0.603678120311 -1274.89638534782 -0.105806163087 -1274.93022212590 -0.033836778082 -1274.93432857270 -0.004106446798 -1274.93494349574 -0.000614923038 -1274.93497902205 -0.000035526314 -1274.93498981320 -0.000010791152 -1274.93507517776 -0.000085364555 -1274.93507280308 0.000002374678 -1274.93507590343 -0.000003100346 -1274.93507586998 0.000000033443 -1274.93507595046 -0.000000080480 -1274.93507595436 -0.000000003901 -1274.93507595460 -0.000000000234 -1274.93507595462 -0.000000000022 -1274.93507595467 -0.000000000052 -1274.93507595 18 1.269513905707e+03 -6.464083590343e+03 2.181900848317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062784. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.09D+02 9.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.35D+02 1.80D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 8.07D-01 8.02D-02. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 8.34D-04 1.86D-03. 88 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.50D-07 2.54D-05. 16 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.20D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.26D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.202 -14.552 201.851 10.300 -9.081 172.084 396.226 -37.438 408.960 20.434 -47.041 397.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3376.100S 2018-04-13T21:58:44.000+02:00 -88.09844 -18.77290 -18.77201 -14.07693 -14.01158 -10.03472 -10.03365 -9.96534 -9.96515 -9.96266 -9.93632 -9.93378 -9.91725 -9.91692 -9.91608 -9.91598 -9.91558 -9.91524 -9.91384 -9.90936 -9.90288 -7.69900 -5.72264 -5.71762 -5.70766 -0.99483 -0.97694 -0.89572 -0.85076 -0.79503 -0.77342 -0.76044 -0.71369 -0.68706 -0.68243 -0.67030 -0.65695 -0.62200 -0.58645 -0.57935 -0.56064 -0.54946 -0.53600 -0.51441 -0.48107 -0.47501 -0.46663 -0.45880 -0.44458 -0.43435 -0.42398 -0.41171 -0.40394 -0.39548 -0.39468 -0.39078 -0.38736 -0.38455 -0.38026 -0.37625 -0.37096 -0.35345 -0.33800 -0.33358 -0.32951 -0.32333 -0.31684 -0.31042 -0.29315 -0.28040 -0.27512 -0.25227 -0.23452 -0.23302 -0.22613 -0.22331 -0.21348 -0.18177 -0.08856 -0.06732 -0.05150 -0.04500 -0.03302 -0.01953 0.01623 0.01925 0.05907 0.07423 0.08658 0.09052 0.09610 0.10154 0.10968 0.11496 0.12328 0.12436 0.13103 0.13379 0.13450 0.13910 0.14520 0.15012 0.15423 0.16758 0.17464 0.18502 0.19808 0.20201 0.20530 0.21668 0.22400 0.22540 0.23418 0.23871 0.25089 0.25934 0.26532 0.26761 0.27886 0.28978 0.29236 0.29688 0.30292 0.30702 0.31988 0.32587 0.33460 0.33997 0.34766 0.35166 0.35304 0.35610 0.36209 0.36556 0.37028 0.37279 0.37654 0.37912 0.38698 0.38878 0.39223 0.39936 0.40637 0.41680 0.42027 0.42048 0.42421 0.43185 0.43510 0.43587 0.44640 0.45391 0.46516 0.47440 0.47659 0.48756 0.49942 0.51190 0.51251 0.53426 0.54402 0.55520 0.55673 0.58961 0.60050 0.60698 0.61105 0.61826 0.62455 0.63675 0.64427 0.65236 0.66614 0.66948 0.68044 0.68990 0.70339 0.71747 0.73588 0.74233 0.76085 0.78333 0.80492 0.82436 0.84272 0.86890 0.88878 0.89921 0.90328 0.91725 0.92578 0.92607 0.93363 0.94217 0.97477 0.97919 0.98820 1.01356 1.01513 1.03601 1.05504 1.06752 1.09605 1.11430 1.11659 1.13725 1.17988 1.18333 1.20367 1.21631 1.23876 1.26760 1.28133 1.33264 1.39643 1.42613 1.45485 1.48932 1.51214 1.65552 1.71437 5.14697 5.18091 5.23114 7.50434 22.27809 22.29277 22.38627 22.44039 22.53256 22.53516 22.54952 22.56355 22.58318 22.62356 22.64356 22.65756 22.66390 22.67372 22.76429 22.77015 31.49435 31.50984 41.52438 41.55081 191.75923 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 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.234100 -0.204153 -0.185494 -0.317109 -0.698138 -0.603280 -0.497404 0.240652 0.163314 0.488907 -0.402087 -0.344541 -0.330258 0.518949 -0.228761 -0.218923 -0.220038 -0.239160 -0.393046 -0.271067 -0.194573 0.318768 0.303142 0.269992 0.265799 0.259528 0.255788 0.231311 0.228253 0.231838 0.221260 0.232288 0.226197 0.304247 0.353700 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 S O O N N C C C C C C C C C C C C C C C C 0.234100 -0.204153 -0.185494 -0.317109 -0.040191 -0.284512 0.075729 0.240652 0.163314 0.488907 -0.402087 -0.078742 -0.070730 0.518949 0.027027 0.012388 0.008215 -0.007322 -0.171786 -0.038779 0.031623 0.00000 -1.07290426e-01 5.00281118e-01 2.81481526e-02 2.41202106e+02 -1.45515798e+01 2.01850599e+02 1.02998779e+01 -9.08073274e+00 1.72083681e+02 -8.9193 -3.0791 -0.0016 -0.0012 0.0011 5.2159 16.3269 24.1307 43.2062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1647 24.1023 43.2053 56.1776 86.7026 91.6625 101.7888 147.9378 161.0827 188.4751 247.4730 263.0576 272.1376 280.9999 324.7145 363.9335 373.2320 401.5643 408.1457 434.9941 448.8983 474.9503 481.3974 511.7359 543.8440 545.3922 561.2616 568.8976 594.4842 605.5911 617.6704 660.2060 676.5780 692.5453 717.8247 724.2568 744.7840 757.7793 777.0571 829.2252 837.0512 849.9708 911.4810 914.4253 945.8210 949.3947 969.4439 975.1833 990.6900 993.2184 1001.0738 1007.6554 1029.1351 1034.7536 1043.1977 1058.5484 1088.5577 1136.7065 1142.0343 1156.9015 1167.6299 1172.1272 1175.3694 1193.3556 1205.2576 1244.1371 1262.8220 1284.0884 1325.0139 1328.3106 1329.6451 1382.8290 1385.2174 1436.3877 1440.4021 1444.0112 1481.7759 1485.9658 1566.5505 1595.6825 1606.9219 1610.5387 1628.5368 1640.3464 1693.4460 3007.9944 3043.6600 3090.5288 3120.0337 3132.3000 3135.0625 3144.6787 3144.7130 3162.0399 3170.3664 3179.9060 3187.4343 3497.9580 3667.4105 6.0635 5.5228 4.3660 6.1454 5.9799 5.4891 4.2415 7.6767 4.5867 5.5035 4.2699 6.7328 5.4407 8.5858 5.4407 6.6829 6.1944 1.8808 1.4163 4.6385 3.1908 3.7269 5.0497 4.1634 2.6178 5.0545 2.2729 1.6711 7.1031 6.1208 5.6952 6.4408 6.1027 1.9307 5.4061 3.0397 2.9581 1.4122 2.4298 5.1068 1.2587 1.4864 6.3867 1.4340 1.3576 2.0391 1.3906 1.3190 5.8999 1.3705 3.2084 4.1314 2.1902 2.3306 1.9063 2.4168 1.6746 1.3372 5.6412 3.1305 1.4345 1.0630 1.0498 1.1423 1.2479 1.3543 1.6222 1.5321 2.0506 1.3799 3.9228 6.9115 9.5979 1.2558 1.9899 2.2303 3.0751 2.3275 6.2423 6.5098 3.8377 5.9572 4.9715 1.5952 12.4132 1.0649 1.0848 1.0973 1.0868 1.0855 1.0883 1.0914 1.0937 1.0963 1.0999 1.0959 1.0969 1.0498 1.0996 0.0009 0.0019 0.0048 0.0114 0.0265 0.0272 0.0259 0.0990 0.0701 0.1152 0.1541 0.2745 0.2374 0.3994 0.3380 0.5215 0.5084 0.1787 0.1390 0.5171 0.3788 0.4953 0.6895 0.6424 0.4562 0.8858 0.4219 0.3186 1.4790 1.3226 1.2802 1.6541 1.6459 0.5456 1.6412 0.9394 0.9668 0.4778 0.8644 2.0689 0.5196 0.6327 3.1262 0.7065 0.7155 1.0829 0.7700 0.7390 3.4117 0.7966 1.8944 2.4716 1.3667 1.4703 1.2223 1.5955 1.1691 1.0180 4.3349 2.4686 1.1523 0.8605 0.8545 0.9584 1.0680 1.2351 1.5242 1.4884 2.1212 1.4345 4.0861 7.7868 10.8508 1.5266 2.4324 2.7400 3.9781 3.0280 9.0258 9.7659 5.8387 9.1040 7.7684 2.5289 20.9738 5.6769 5.9210 6.1750 6.2333 6.2748 6.3024 6.3588 6.3726 6.4583 6.5137 6.5293 6.5660 7.5683 8.7134 0.1310 0.4477 0.4615 1.0981 0.6102 2.0725 7.5119 6.7911 2.8831 0.4794 8.0289 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