Gaussian 09 GINC-KIMIK2032 CBGUSER 000203300 EM64L-G09RevD.01 6-Nov-2017 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 262.22299999999984 0 1 AuxInfo=1/0/N:17,18,8,9,15,16,7,14,10,11,12,13,19,6,5,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(17,18)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:34SO1O1NNN2CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;;s10;s2s4s10;s3s4s11;s1s9;s10;s11;s15;s16s17;s1s5s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s17;s18;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30994.inp" -scrdir="/scratch/" chk=000203300.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 000203300 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 14 19 12 13 7 12 13 19 32 33 19 34 8 20 21 9 22 23 14 24 25 11 12 15 13 16 26 27 17 28 18 29 18 30 31 1.8247 1.7885 1.2025 1.2024 1.4815 1.4408 1.441 1.4103 1.0102 1.0111 1.2854 1.0144 1.5367 1.1149 1.1151 1.5357 1.1088 1.1087 1.5214 1.1106 1.1107 1.4233 1.5034 1.3776 1.5034 1.3776 1.1081 1.1085 1.4159 1.0908 1.4159 1.0908 1.3897 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 12 19 19 32 19 4 4 4 8 8 20 7 7 7 9 9 22 8 8 8 14 14 24 11 11 12 10 10 13 2 2 4 3 3 4 1 1 1 9 9 26 10 10 17 11 11 18 15 15 18 16 16 17 1 1 5 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 12 13 13 32 33 33 34 8 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 12 15 15 13 16 16 4 10 10 4 11 11 9 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 5 6 6 103.6033 123.6239 123.6122 112.6502 117.6724 118.9434 112.7263 121.273 110.9766 108.2961 108.2823 110.6388 110.6563 107.8852 110.5933 109.9342 109.9654 110.1583 110.1548 105.9335 110.2706 109.5804 109.5944 110.6245 110.5865 106.0965 108.919 121.232 129.849 108.9193 121.2352 129.8455 124.5088 130.7354 104.7526 124.4825 130.7648 104.749 106.1329 109.7301 109.6683 112.5953 112.5513 106.1722 117.6774 121.4596 120.863 117.6759 121.46 120.8641 121.0899 118.8776 120.0325 121.0895 118.8767 120.0337 111.2917 118.6095 129.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 12 12 12 13 13 13 7 7 13 13 7 7 12 12 32 32 33 33 34 34 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 13 13 10 10 28 28 11 11 29 29 15 15 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 19 19 7 7 7 7 7 7 12 12 12 12 13 13 13 13 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 26 27 5 6 8 20 21 8 20 21 2 10 2 10 3 11 3 11 1 6 1 6 1 5 9 22 23 9 22 23 9 22 23 14 24 25 14 24 25 14 24 25 1 26 27 1 26 27 1 26 27 13 16 13 16 2 4 2 4 17 28 17 28 3 4 3 4 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -178.8247 59.2606 -56.9978 174.5493 -1.9044 86.7317 -34.8935 -151.6304 -89.1056 149.2692 32.5323 3.3438 -177.2478 179.5879 -1.0036 -3.3902 177.2412 -179.6349 0.9965 157.2495 -26.8143 15.2049 -168.859 179.0492 3.3627 -179.9132 -58.0514 58.2085 -59.67 62.1919 178.4517 59.8492 -178.2889 -62.029 179.881 57.8814 -58.1576 58.1511 -63.8486 -179.8875 -58.3522 179.6482 63.6092 -179.7335 -59.6657 60.2997 -58.3529 61.715 -178.3196 58.8934 178.9612 -61.0734 -0.0122 -179.9571 179.9419 -0.003 179.9526 0.596 0.0038 -179.3529 0.0536 -179.9607 179.997 -0.0172 -179.8892 -0.5763 0.0494 179.3623 -0.0501 179.965 -179.9821 0.0329 -0.0511 179.9464 179.963 -0.0394 0.0523 -179.9455 -179.9626 0.0396 -0.0018 179.996 -179.9994 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 8786 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.49D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00281 0.00294 0.00448 0.00491 0.00611 0.00687 0.00853 0.00923 0.01038 0.01429 0.01499 0.01602 0.01726 0.01985 0.02058 0.02064 0.02127 0.02198 0.02222 0.03109 0.03637 0.03714 0.03905 0.04153 0.04381 0.04839 0.04907 0.05043 0.05183 0.05331 0.08030 0.08076 0.09402 0.11155 0.11982 0.11983 0.12771 0.13555 0.15079 0.16000 0.16000 0.16000 0.16001 0.16034 0.16203 0.20631 0.21904 0.22000 0.22037 0.22163 0.22448 0.22778 0.24527 0.24984 0.24992 0.24999 0.25000 0.25026 0.25142 0.25392 0.26464 0.28170 0.28893 0.29199 0.30793 0.31285 0.31758 0.32078 0.32209 0.32523 0.32541 0.32736 0.32749 0.32783 0.32928 0.34441 0.34671 0.34685 0.34722 0.34760 0.35874 0.38771 0.39897 0.40769 0.42989 0.44513 0.45363 0.45904 0.46027 0.47376 0.47885 0.51491 0.70964 0.95900 1.03585 RFO step: Lambda=-1.06195349D-06. 1 2 3 0.00138829 0.00000327 0.00000000 0.00000239 0.00000158 0.00000158 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 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 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 3.57755 3.49556 2.37354 2.37351 2.77851 2.69487 2.69487 2.63450 1.92342 1.92460 2.46565 1.96122 2.92237 2.08819 2.08813 2.92335 2.09152 2.09165 2.90383 2.09441 2.09422 2.67711 2.83389 2.65015 2.83401 2.65018 2.08092 2.08116 2.68297 2.06826 2.68295 2.06827 2.67933 2.06974 2.06976 1.73475 2.16369 2.16400 1.95523 2.09648 2.11884 2.06787 2.00872 1.96337 1.87614 1.87437 1.92212 1.92247 1.90360 1.94056 1.90486 1.90468 1.91847 1.91772 1.87634 1.93662 1.91144 1.91147 1.91725 1.91731 1.86851 1.89241 2.11967 2.27111 1.89251 2.11969 2.27098 2.18089 2.25991 1.84237 2.18115 2.25976 1.84226 1.90497 1.86661 1.86517 1.96594 1.96669 1.88919 2.05176 2.10830 2.12312 2.05177 2.10817 2.12325 2.11176 2.08825 2.08318 2.11172 2.08833 2.08314 1.93769 2.08858 2.25689 -3.11882 1.03286 -0.98726 3.11647 -0.03219 1.54142 -0.57746 -2.62365 -1.57368 2.59063 0.54444 0.02758 -3.11998 -3.13772 -0.00209 -0.02672 3.11996 3.13858 0.00208 3.10781 -0.02584 -0.03469 3.11483 3.13664 -0.01347 3.13688 -1.02713 1.01876 -1.05387 1.06531 3.11119 1.04645 -3.11756 -1.07167 3.13722 1.01773 -1.02639 1.02601 -1.09348 -3.13760 -1.03549 3.12821 1.08409 3.13507 -1.07762 1.06591 -1.03204 1.03845 -3.10120 1.01892 3.08942 -1.05024 -0.00002 -3.14038 3.14058 0.00021 3.13650 0.00124 -0.00398 -3.13924 0.00070 -3.14122 3.14106 -0.00086 -3.13740 -0.00121 0.00282 3.13901 -0.00098 3.14046 -3.14105 0.00039 -0.00084 3.14042 3.14108 -0.00085 0.00084 -3.14059 -3.14060 0.00115 0.00007 3.14150 -3.14119 0.00025 -0.00005 0.00010 0.00036 0.00036 -0.00005 -0.00006 -0.00007 0.00020 0.00007 0.00007 0.00006 0.00010 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00007 0.00000 0.00007 0.00000 0.00007 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00007 0.00000 0.00000 -0.00013 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00008 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00007 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00011 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00018 -0.00003 0.00016 -0.00005 -0.00011 0.00012 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 0.00000 0.00004 0.00005 0.00006 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00009 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00009 0.00002 -0.00008 0.00017 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00005 -0.00002 -0.00006 0.00002 0.00009 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00015 0.00004 -0.00005 0.00003 0.00012 0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 -0.00001 -0.00005 0.00007 0.00200 0.00203 0.00203 -0.00508 -0.00184 -0.00012 -0.00011 -0.00014 -0.00019 -0.00018 -0.00020 -0.00032 0.00018 -0.00026 0.00024 0.00002 -0.00013 -0.00003 -0.00019 -0.00017 -0.00380 0.00120 -0.00243 -0.00240 0.00151 0.00008 0.00011 0.00004 0.00005 0.00008 0.00002 0.00012 0.00014 0.00008 -0.00007 -0.00013 -0.00007 -0.00008 -0.00014 -0.00008 -0.00005 -0.00011 -0.00005 0.00017 0.00014 0.00026 0.00014 0.00011 0.00023 0.00015 0.00012 0.00024 0.00008 0.00004 0.00007 0.00002 0.00034 -0.00019 0.00036 -0.00018 -0.00003 0.00000 -0.00005 -0.00002 -0.00010 0.00006 -0.00006 0.00011 0.00000 0.00002 -0.00006 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00048 0.00038 0.00012 0.00013 -0.00014 -0.00010 -0.00014 0.00030 0.00008 0.00006 0.00003 0.00014 -0.00003 -0.00002 -0.00001 -0.00013 0.00000 0.00001 0.00016 -0.00001 0.00004 -0.00023 0.00009 0.00008 0.00008 0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00011 0.00001 0.00001 -0.00041 0.00004 0.00000 -0.00005 -0.00024 0.00004 0.00020 -0.00044 0.00004 0.00003 0.00009 0.00000 -0.00006 -0.00009 -0.00008 0.00001 -0.00002 0.00000 -0.00004 0.00014 -0.00001 0.00026 -0.00004 -0.00025 -0.00005 0.00010 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00005 0.00032 -0.00005 0.00036 -0.00010 -0.00050 0.00001 -0.00006 0.00015 -0.00009 -0.00006 0.00014 -0.00009 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-0.00066 -0.00045 -0.00039 -0.00071 0.00035 0.00026 0.00022 0.00013 0.00025 -0.00007 0.00040 0.00007 -0.00004 0.00002 -0.00020 -0.00015 0.00062 -0.00050 0.00072 -0.00039 -0.00013 0.00000 -0.00025 -0.00012 -0.00004 0.00000 -0.00009 -0.00005 0.00005 0.00008 -0.00008 -0.00006 0.00003 0.00001 -0.00001 -0.00004 3.57724 3.49578 2.37366 2.37364 2.77842 2.69482 2.69479 2.63481 1.92353 1.92470 2.46568 1.96133 2.92236 2.08817 2.08811 2.92327 2.09152 2.09165 2.90392 2.09441 2.09424 2.67697 2.83396 2.65022 2.83408 2.65025 2.08093 2.08118 2.68299 2.06826 2.68296 2.06827 2.67941 2.06975 2.06977 1.73437 2.16372 2.16401 1.95519 2.09633 2.11888 2.06797 2.00845 1.96340 1.87615 1.87442 1.92212 1.92242 1.90355 1.94049 1.90486 1.90466 1.91849 1.91770 1.87643 1.93659 1.91163 1.91145 1.91709 1.91726 1.86858 1.89240 2.11970 2.27109 1.89250 2.11973 2.27096 2.18089 2.25988 1.84240 2.18115 2.25973 1.84229 1.90515 1.86660 1.86547 1.96587 1.96630 1.88921 2.05173 2.10839 2.12307 2.05174 2.10825 2.12320 2.11175 2.08816 2.08327 2.11172 2.08824 2.08323 1.93770 2.08856 2.25692 -3.12278 1.02888 -0.99141 3.11507 -0.02955 1.54163 -0.57728 -2.62345 -1.57339 2.59089 0.54471 0.02708 -3.12017 -3.13828 -0.00234 -0.02737 3.12036 3.13799 0.00254 3.11515 -0.02305 -0.02996 3.11503 3.13473 -0.01051 3.13667 -1.02735 1.01863 -1.05404 1.06512 3.11111 1.04618 -3.11784 -1.07185 3.13755 1.01816 -1.02615 1.02637 -1.09302 -3.13733 -1.03524 3.12855 1.08425 3.13454 -1.07809 1.06512 -1.03245 1.03811 -3.10187 1.01847 3.08903 -1.05095 0.00033 -3.14013 3.14080 0.00034 3.13675 0.00117 -0.00358 -3.13917 0.00066 -3.14120 3.14086 -0.00100 -3.13678 -0.00171 0.00355 3.13862 -0.00111 3.14046 -3.14130 0.00028 -0.00088 3.14042 3.14099 -0.00090 0.00089 -3.14052 -3.14069 0.00109 0.00010 3.14151 -3.14120 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000054 0.009162 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.855040e-06 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 14 19 12 13 7 12 13 19 32 33 19 34 8 20 21 9 22 23 14 24 25 11 12 15 13 16 26 27 17 28 18 29 18 30 31 1.8932 1.8498 1.256 1.256 1.4703 1.4261 1.4261 1.3941 1.0178 1.0185 1.3048 1.0378 1.5465 1.105 1.105 1.547 1.1068 1.1069 1.5366 1.1083 1.1082 1.4167 1.4996 1.4024 1.4997 1.4024 1.1012 1.1013 1.4198 1.0945 1.4198 1.0945 1.4178 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 14 7 7 12 19 19 32 19 4 4 4 8 8 20 7 7 7 9 9 22 8 8 8 14 14 24 11 11 12 10 10 13 2 2 4 3 3 4 1 1 1 9 9 26 10 10 17 11 11 18 15 15 18 16 16 17 1 1 5 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 12 13 13 32 33 33 34 8 20 21 20 21 21 9 22 23 22 23 23 14 24 25 24 25 25 12 15 15 13 16 16 4 10 10 4 11 11 9 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 5 6 6 99.3937 123.9704 123.9883 112.0263 120.1193 121.4005 118.4802 115.0913 112.4926 107.4947 107.3933 110.1293 110.1493 109.0685 111.1857 109.1406 109.1301 109.92 109.8771 107.5065 110.9599 109.5173 109.5189 109.8502 109.8536 107.0578 108.427 121.4481 130.1249 108.433 121.4495 130.1175 124.9559 129.4831 105.56 124.9709 129.4749 105.5535 109.1469 106.9488 106.8661 112.6399 112.6831 108.2425 117.5573 120.7966 121.646 117.5577 120.789 121.6533 120.9948 119.6479 119.3572 120.9926 119.6525 119.3548 111.0214 119.6666 129.3105 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 19 19 19 14 14 12 12 12 13 13 13 7 7 13 13 7 7 12 12 32 32 33 33 34 34 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 13 13 10 10 28 28 11 11 29 29 15 15 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 14 14 14 19 19 7 7 7 7 7 7 12 12 12 12 13 13 13 13 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 26 27 5 6 8 20 21 8 20 21 2 10 2 10 3 11 3 11 1 6 1 6 1 5 9 22 23 9 22 23 9 22 23 14 24 25 14 24 25 14 24 25 1 26 27 1 26 27 1 26 27 13 16 13 16 2 4 2 4 17 28 17 28 3 4 3 4 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -178.695 59.1784 -56.566 178.5604 -1.8444 88.3166 -33.086 -150.3243 -90.165 148.4323 31.1941 1.5802 -178.7615 -179.7779 -0.1196 -1.5311 178.7606 179.8272 0.1189 178.0646 -1.4807 -1.9878 178.4669 179.7164 -0.7721 179.73 -58.85 58.3706 -60.3824 61.0376 178.2582 59.9571 -178.6229 -61.4023 179.7495 58.3118 -58.8076 58.7861 -62.6516 -179.771 -59.3291 179.2333 62.1139 179.6263 -61.7432 61.0721 -59.1317 59.4989 -177.6859 58.38 177.0105 -60.1742 -0.0011 -179.9308 179.9419 0.0123 179.7083 0.0712 -0.2281 -179.8653 0.0402 -179.9784 179.9696 -0.0491 -179.7597 -0.0694 0.1618 179.8522 -0.0562 179.9353 -179.9689 0.0225 -0.0479 179.9326 179.9709 -0.0486 0.048 -179.9428 -179.9433 0.0659 0.0039 179.9947 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.22299999999984 AuxInfo=1/0/N:17,18,8,9,15,16,7,14,10,11,12,13,19,6,5,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(17,18)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:34SO1O1NNN2CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;;s10;s2s4s10;s3s4s11;s1s9;s10;s11;s15;s16s17;s1s5s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s17;s18;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.181033 0.000000 7.226733 4.630717 0.000000 6.511116 2.342015 2.341879 0.000000 2.649418 9.655326 9.633578 9.068107 0.000000 2.655708 8.276643 8.336955 7.737306 2.443558 0.000000 5.199961 2.953132 2.952637 1.481537 7.814681 6.743200 0.000000 4.093150 3.589673 3.627615 2.487227 6.597692 5.289382 1.536666 0.000000 2.680846 4.746048 4.776465 3.841229 5.289739 4.411327 2.525826 1.535700 0.000000 8.573259 2.462921 3.557693 2.332237 11.038945 9.432804 3.769543 4.508363 5.975672 0.000000 8.585038 3.557729 2.463061 2.332320 11.033043 9.448974 3.769551 4.517671 5.983136 1.423318 0.000000 7.315308 1.202531 3.542673 1.440774 9.828549 8.375603 2.575803 3.362677 4.724709 1.503435 2.381968 0.000000 7.338725 3.542936 1.202436 1.441023 9.817579 8.406504 2.575880 3.383843 4.740755 2.381917 1.503367 2.398224 0.000000 1.824658 5.733813 5.785170 4.995470 4.118636 2.906039 3.871610 2.508412 1.521442 6.926138 6.939190 5.759949 5.786566 0.000000 9.760290 3.174278 4.825328 3.685940 12.175839 10.473940 5.083759 5.752608 7.217316 1.377619 2.440702 2.610059 3.694804 8.090103 0.000000 9.780971 4.825319 3.174579 3.686038 12.165066 10.503050 5.083754 5.767188 7.229663 2.440743 1.377622 3.694882 2.609963 8.112439 2.851989 0.000000 10.846260 4.557497 5.216141 4.663520 13.230585 11.450520 6.131639 6.789196 8.295506 2.390527 2.773532 3.845892 4.257106 9.132151 1.415890 2.442987 0.000000 10.855331 5.215997 4.557764 4.663560 13.225750 11.463499 6.131639 6.795219 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9.928228 8.367077 2.557095 3.393164 4.760974 1.499631 2.366201 0.000000 7.485736 3.565707 1.256010 1.426064 9.922282 8.387473 2.557307 3.409412 4.769037 2.366343 1.499696 2.364888 0.000000 1.893159 5.815718 5.852346 5.048771 4.136573 2.899411 3.915137 2.540678 1.536640 7.016406 7.025583 5.831639 5.850092 0.000000 9.961393 3.203713 4.881190 3.707436 12.289612 10.492224 5.094203 5.821048 7.290050 1.402397 2.459005 2.631785 3.706430 8.209350 0.000000 9.968342 4.881185 3.203502 3.707384 12.283841 10.512140 5.094299 5.832625 7.296488 2.459036 1.402414 3.706327 2.631780 8.225383 2.880034 0.000000 11.053304 4.592432 5.269333 4.687295 13.347381 11.472331 6.144533 6.863133 8.373637 2.413452 2.798791 3.865302 4.277135 9.261028 1.419769 2.469625 0.000000 11.056407 5.269460 4.592238 4.687289 13.344789 11.481332 6.144584 6.867990 8.376415 2.798838 2.413457 4.277091 3.865329 9.268052 2.469665 1.419753 1.417839 0.000000 1.849769 8.511191 8.523692 7.901039 1.394118 1.304766 6.747492 5.392521 4.244968 9.809602 9.812907 8.636884 8.643176 2.854619 10.947043 10.953172 11.986708 11.989489 0.000000 5.458196 2.660530 3.933407 2.088011 8.092996 7.067664 1.105024 2.188327 2.803034 4.071139 4.370131 2.679069 3.375043 4.223165 5.283954 5.748994 6.469827 6.662180 6.962355 0.000000 5.452701 3.942944 2.643699 2.086671 8.071437 7.064446 1.104989 2.188557 2.799886 4.371390 4.066165 3.380018 2.669401 4.223888 5.751843 5.277111 6.662241 6.465909 6.950269 1.799972 0.000000 4.535710 3.169278 4.332607 2.753046 6.818973 5.205728 2.176903 1.106783 2.187411 4.368937 4.659743 3.173515 3.801929 2.777343 5.480748 5.947895 6.608839 6.804805 5.498633 2.522209 3.095501 0.000000 4.532981 4.292332 3.215505 2.749221 6.796798 5.202967 2.176818 1.106853 2.186912 4.643603 4.373932 3.776193 3.193845 2.781076 5.925255 5.492362 6.791099 6.609546 5.486221 3.095256 2.524765 1.785248 0.000000 2.965279 4.629208 5.463207 4.151111 5.587247 4.897035 2.778329 2.183367 1.108316 6.241127 6.440733 4.843014 5.261259 2.178585 7.444780 7.782768 8.636208 8.781689 4.554146 2.571779 3.128727 2.537570 3.099969 0.000000 2.958237 5.460381 4.631315 4.151091 5.555869 4.887773 2.782313 2.183311 1.108212 6.437438 6.238835 5.258888 4.842892 2.178551 7.778321 7.442090 8.777043 8.632344 4.534066 3.140056 2.572609 3.100247 2.533369 1.782436 0.000000 2.451954 5.604190 6.355650 5.249039 4.288991 2.730410 4.268071 2.837133 2.208293 6.979406 7.170519 5.784072 6.161999 1.101173 8.053032 8.387535 9.156775 9.303459 2.966623 4.462706 4.812493 2.622502 3.178747 2.550508 3.113885 0.000000 2.450869 6.304382 5.650687 5.244187 4.253924 2.713873 4.267918 2.832510 2.208927 7.149234 6.982926 6.131524 5.802814 1.101305 8.355826 8.064962 9.282471 9.154966 2.940241 4.811778 4.469188 3.164753 2.621261 3.114611 2.555446 1.784578 0.000000 10.163357 3.063259 5.766586 4.243818 12.456483 10.680004 5.493516 6.168362 7.568751 2.176303 3.452113 2.936479 4.539881 8.453255 1.094475 3.974458 2.200952 3.468583 11.130870 5.494515 6.268378 5.677577 6.419662 7.591846 8.161757 8.181290 8.706733 0.000000 10.175325 5.766449 3.062783 4.243605 12.446508 10.714540 5.493527 6.187554 7.579605 3.452093 2.176243 4.539671 2.936275 8.480666 3.974463 1.094482 3.468606 2.201020 11.141540 6.262389 5.484097 6.452253 5.702058 8.166564 7.589852 8.752916 8.209885 5.068847 0.000000 12.019699 5.358023 6.359299 5.725185 14.276870 12.356762 7.167200 7.859528 9.367414 3.410675 3.893914 4.791216 5.371107 10.219059 2.180314 3.453982 1.095258 2.175428 12.910574 7.427557 7.721667 7.527888 7.811167 9.590718 9.814922 10.048771 10.255641 2.535877 4.365955 0.000000 12.024798 6.359439 5.357833 5.725201 14.272721 12.371575 7.167306 7.867052 9.371842 3.893972 3.410724 5.371078 4.791269 10.230338 3.454010 2.180360 2.175412 1.095271 12.915224 7.720617 7.422578 7.828793 7.532600 9.820188 9.586792 10.282932 10.052311 4.365888 2.536067 2.491713 0.000000 3.659479 10.550401 10.549457 9.998722 1.017831 2.734625 8.827231 7.490277 6.300906 11.895456 11.895249 10.721994 10.721635 4.951060 13.011424 13.011155 14.047202 14.047105 2.098484 9.002442 8.984708 7.573266 7.555208 6.520580 6.494753 4.991718 4.962786 13.166899 13.166508 14.955282 14.955241 0.000000 2.726927 9.996862 9.956967 9.381380 1.018452 3.331557 8.071169 6.923612 5.527819 11.446446 11.435987 10.182682 10.163067 4.467568 12.635921 12.616739 13.722861 13.714191 2.111950 8.141644 8.109993 7.166378 7.134488 5.598346 5.554421 4.752150 4.707694 12.802689 12.769357 14.674058 14.659901 1.749815 0.000000 3.683208 9.165992 9.198156 8.640620 2.631773 1.037834 7.727087 6.221139 5.460878 10.262381 10.271123 9.253153 9.269365 3.925206 11.278744 11.295060 12.223918 12.231362 1.981914 8.070075 8.061742 6.110328 6.100627 5.923579 5.906993 3.680029 3.652831 11.454192 11.482609 13.078852 13.091221 2.519694 3.636614 0.000000 0.9737734 0.0973065 0.0955425 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 8748 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1215.58535498395 -1215.32730988005 0.258045103904 -1215.91065053953 -0.583340659482 -1215.97279351502 -0.062142975489 -1216.02320394880 -0.050410433775 -1216.02749081823 -0.004286869434 -1216.02789954988 -0.000408731647 -1216.02795413081 -0.000054580938 -1216.02796448936 -0.000010358548 -1216.02814672128 -0.000182231919 -1216.02814666731 0.000000053966 -1216.02814692258 -0.000000255267 -1216.02814706610 -0.000000143520 -1216.02814710565 -0.000000039546 -1216.02814710774 -0.000000002089 -1216.02814710778 -0.000000000045 -1216.02814710778 0.000000000000 -1216.02814711 17 1.211804318308e+03 -5.665348944963e+03 1.831799587819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56588084e-02 2.26596209e-01 -4.93432712e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008485679 0.005726595 0.028304589 -0.024306610 0.075513883 -0.004137616 -0.023609401 -0.071543188 0.025265422 0.000232265 0.000148562 0.001911492 0.005374996 0.005513841 -0.005023792 0.017933058 0.001414677 -0.010189312 0.008854269 0.000497455 0.002595251 0.000326538 -0.000337423 -0.002509954 0.006791545 0.000615987 0.004534778 -0.014661549 -0.010498572 0.008707771 -0.014736578 0.012887000 0.003989732 0.020004400 -0.078307215 0.007892476 0.019252871 0.075515097 -0.022843659 0.008056874 -0.003293730 -0.016664346 0.010026376 0.009995358 -0.006733887 0.010144798 -0.011739987 -0.002411220 0.004418821 0.016110399 -0.005278916 0.004551291 -0.016883002 0.001306763 -0.016356826 -0.005607808 0.000157052 0.001659988 -0.004522394 -0.003833026 0.001901871 0.002950346 -0.005282119 0.000231651 0.001073039 0.002268928 0.000241223 -0.000290953 0.002469434 -0.000322316 -0.000526695 -0.001730548 -0.000373550 0.000057319 -0.001949758 -0.001292957 -0.000722083 0.003816891 -0.001408463 0.002186705 0.003336413 -0.000689276 0.002661512 -0.000224140 -0.000672606 -0.002526246 0.000835247 0.002634600 0.000391366 -0.001321336 0.002644711 -0.000838654 -0.001073091 -0.006389697 -0.002835109 -0.010200215 0.001437242 0.000068733 0.011965747 -0.013413881 -0.002854813 -0.007951052 0.078307215 0.017340008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.04519785191 -1216.04534509617 -0.000147244262 -1216.04534339307 0.000001703103 -1216.04534607791 -0.000002684835 -1216.04554312974 -0.000197051836 -1216.04554330265 -0.000000172909 -1216.04554318934 0.000000113314 -1216.04554343211 -0.000000242775 -1216.04554345880 -0.000000026691 -1216.04554346015 -0.000000001344 -1216.04554346028 -0.000000000131 -1216.04554346033 -0.000000000050 -1216.04554346031 0.000000000012 -1216.04554346 13 1.211033365673e+03 -5.635402598747e+03 1.817306849642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.079406 -18.770527 -18.770482 -14.057268 -14.021776 -13.966982 -10.027726 -10.027665 -9.994269 -9.942814 -9.942249 -9.941956 -9.938141 -9.938124 -9.937143 -9.936855 -9.917167 -9.903054 -9.902252 -7.681075 -5.704474 -5.699204 -5.690330 -0.987126 -0.969387 -0.887300 -0.870324 -0.810591 -0.782791 -0.748419 -0.727349 -0.709910 -0.691238 -0.650654 -0.619361 -0.601350 -0.565852 -0.562815 -0.536909 -0.519083 -0.514185 -0.487857 -0.475206 -0.465911 -0.454934 -0.435196 -0.431415 -0.429432 -0.413188 -0.408096 -0.387766 -0.387295 -0.380206 -0.372862 -0.365635 -0.356989 -0.348199 -0.342061 -0.341453 -0.334160 -0.320429 -0.316057 -0.313048 -0.291215 -0.281180 -0.258315 -0.256524 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74104 1.22736 0.97756 1.00834 1.07842 0.84256 1.78950 1.81058 1.79558 0.21208 0.20954 0.21146 0.58762 0.84853 0.66136 0.35611 0.94524 0.56204 1.13254 0.85913 0.97882 0.85603 1.24323 1.06272 1.06129 0.39784 0.23138 0.37633 1.13254 0.85913 0.97885 0.85591 1.24226 1.09141 1.03356 0.39719 0.25662 0.35204 1.15926 0.83094 0.82722 0.71344 0.99955 0.97492 1.09809 0.18461 0.05334 0.37891 1.15909 0.83139 0.81920 0.70894 0.94199 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0.22247 1.17444 0.81415 0.75928 0.52451 0.90274 0.91520 0.77664 0.13100 0.01794 0.19571 1.17454 0.81447 0.77769 0.36516 0.82689 0.78229 0.89801 0.15465 0.22307 0.06403 0.50959 0.25203 0.50946 0.25211 0.51232 0.26211 0.51236 0.26352 0.51173 0.27455 0.51171 0.27429 0.50806 0.20614 0.50785 0.20675 0.51089 0.21944 0.51088 0.21950 0.51427 0.24715 0.51426 0.24716 0.49211 0.19029 0.49008 0.18283 0.50191 0.27614 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 S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.135069 -0.199314 -0.199509 -0.220271 -0.607352 -0.308026 -0.361183 -0.367741 -0.333077 0.180683 0.179745 0.083676 0.083274 -0.662430 -0.354078 -0.353944 -0.211639 -0.211602 -0.080796 0.238379 0.238426 0.225578 0.224126 0.213716 0.214004 0.285806 0.285395 0.269675 0.269617 0.238581 0.238580 0.317594 0.327087 0.221950 0.00000 -7.21796940e-02 -1.43681839e-01 -4.67332793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1835 -0.3652 -1.1878 1.2562 -54.1175 -131.0611 -117.9097 -0.1205 -4.4904 2.7117 46.9119 -30.0317 -16.8803 -0.1205 -4.4904 2.7117 -165.1218 -13.1664 -14.8165 76.8938 -26.9288 -102.8359 38.8603 5.2175 -20.1482 -6.7928 -7239.0891 -933.1044 -680.8212 124.1070 281.0633 21.1481 30.8592 155.4831 25.2945 -2348.6370 -2100.3714 -265.8414 42.2428 -11.4929 49.8899 0 -1216.0455435 4.947E-9 1.089E-4 34.877867,-22.3278041,-12.5500629,-0.0896258,-3.3385345,2.0160512 C01 [X(C13H15N3O2S1)] -0.0721797 -0.1436818 -0.4673328 @ 0.000092485 -0.000130620 0.000128132 -0.000115918 0.000341506 -0.000024119 -0.000102640 -0.000323172 0.000137844 -0.000010317 0.000000022 0.000005147 -0.000145608 -0.000145918 0.000088464 0.000155428 -0.000137553 0.000031611 0.000062339 -0.000003486 0.000016686 -0.000044630 -0.000022486 -0.000053522 0.000125759 0.000003351 0.000041373 -0.000044913 -0.000091669 0.000031071 -0.000029083 0.000100492 0.000020735 0.000105190 -0.000421565 0.000076454 0.000056528 0.000404751 -0.000191158 -0.000158237 -0.000008927 -0.000036635 0.000057936 0.000043595 -0.000035489 0.000061773 -0.000051966 -0.000007907 -0.000015930 0.000064341 -0.000001533 -0.000016635 -0.000060017 0.000018370 0.000090548 0.000466494 -0.000216945 -0.000003434 -0.000008521 -0.000005169 -0.000011055 0.000002634 -0.000009395 0.000003408 0.000008463 0.000015679 -0.000001771 -0.000002447 0.000012786 -0.000026010 -0.000000705 -0.000016429 -0.000009137 -0.000011110 -0.000004394 -0.000006227 0.000015212 0.000007378 0.000055248 -0.000008778 0.000020930 0.000005656 -0.000001209 0.000002315 0.000004385 0.000001319 -0.000003275 0.000000579 0.000011458 0.000002435 -0.000000791 -0.000008468 0.000002351 -0.000028823 -0.000096077 -0.000060136 -0.000011153 0.000077011 0.000055582 -0.000094953 -0.000005955 -0.000049238 262.22299999999984 AuxInfo=1/0/N:17,18,8,9,15,16,7,14,10,11,12,13,19,6,5,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(17,18)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:34SO1O1NNN2CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;;s10;s2s4s10;s3s4s11;s1s9;s10;s11;s15;s16s17;s1s5s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s17;s18;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000203300 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.22299999999984 0 1 AuxInfo=1/0/N:17,18,8,9,15,16,7,14,10,11,12,13,19,6,5,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(17,18)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:34SO1O1NNN2CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;;s10;s2s4s10;s3s4s11;s1s9;s10;s11;s15;s16s17;s1s5s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s17;s18;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27073.inp" -scrdir="/scratch/" chk=000203300-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 000203300 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000475 0.000120 0.160959 0.029648 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.178383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.0168362070 228 528 228 73 73 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 34 34 34 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 0 262.22299999999984 AuxInfo=1/0/N:17,18,8,9,15,16,7,14,10,11,12,13,19,6,5,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(17,18)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:34SO1O1NNN2CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;;s10;s2s4s10;s3s4s11;s1s9;s10;s11;s15;s16s17;s1s5s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s17;s18;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.353958 0.000000 7.369188 4.709282 0.000000 6.658658 2.379861 2.380010 0.000000 2.686135 9.761602 9.749394 9.170446 0.000000 2.741024 8.284395 8.325021 7.715077 2.439412 0.000000 5.349521 2.973498 2.974125 1.470326 7.946539 6.742798 0.000000 4.219205 3.642147 3.672152 2.508609 6.669284 5.258768 1.546454 0.000000 2.802434 4.799895 4.815841 3.868232 5.401090 4.432310 2.552205 1.546968 0.000000 8.746867 2.494359 3.590752 2.330213 11.138519 9.428424 3.757437 4.552689 6.022899 0.000000 8.750719 3.590670 2.494322 2.330164 11.135332 9.439256 3.757496 4.559928 6.026700 1.416664 0.000000 7.478191 1.256023 3.565773 1.426065 9.928228 8.367077 2.557095 3.393163 4.760974 1.499632 2.366201 0.000000 7.485735 3.565707 1.256009 1.426064 9.922281 8.387472 2.557307 3.409411 4.769036 2.366343 1.499696 2.364888 0.000000 1.893159 5.815718 5.852347 5.048771 4.136573 2.899411 3.915137 2.540678 1.536640 7.016406 7.025583 5.831639 5.850092 0.000000 9.961393 3.203713 4.881190 3.707436 12.289612 10.492224 5.094203 5.821048 7.290050 1.402397 2.459004 2.631786 3.706430 8.209350 0.000000 9.968341 4.881186 3.203502 3.707385 12.283841 10.512140 5.094299 5.832625 7.296488 2.459036 1.402414 3.706327 2.631781 8.225383 2.880034 0.000000 11.053304 4.592432 5.269333 4.687296 13.347381 11.472331 6.144533 6.863133 8.373637 2.413452 2.798791 3.865302 4.277135 9.261028 1.419769 2.469625 0.000000 11.056408 5.269460 4.592238 4.687289 13.344789 11.481332 6.144585 6.867990 8.376415 2.798838 2.413457 4.277091 3.865330 9.268052 2.469664 1.419754 1.417839 0.000000 1.849770 8.511192 8.523692 7.901039 1.394117 1.304767 6.747492 5.392521 4.244968 9.809603 9.812907 8.636884 8.643176 2.854619 10.947044 10.953172 11.986709 11.989490 0.000000 5.458195 2.660531 3.933407 2.088010 8.092996 7.067663 1.105023 2.188327 2.803033 4.071139 4.370132 2.679069 3.375043 4.223165 5.283955 5.748994 6.469827 6.662180 6.962354 0.000000 5.452701 3.942944 2.643699 2.086671 8.071437 7.064447 1.104989 2.188557 2.799887 4.371390 4.066165 3.380018 2.669400 4.223889 5.751843 5.277111 6.662241 6.465910 6.950269 1.799972 0.000000 4.535709 3.169279 4.332607 2.753045 6.818973 5.205728 2.176903 1.106783 2.187410 4.368937 4.659744 3.173515 3.801929 2.777343 5.480749 5.947895 6.608839 6.804806 5.498633 2.522209 3.095502 0.000000 4.532981 4.292332 3.215505 2.749221 6.796798 5.202967 2.176818 1.106852 2.186912 4.643603 4.373932 3.776193 3.193845 2.781076 5.925255 5.492362 6.791099 6.609547 5.486222 3.095256 2.524765 1.785249 0.000000 2.965280 4.629208 5.463207 4.151110 5.587247 4.897035 2.778329 2.183368 1.108315 6.241127 6.440734 4.843014 5.261259 2.178585 7.444780 7.782768 8.636208 8.781690 4.554147 2.571778 3.128728 2.537570 3.099969 0.000000 2.958236 5.460382 4.631315 4.151091 5.555869 4.887772 2.782313 2.183311 1.108212 6.437439 6.238835 5.258888 4.842892 2.178551 7.778321 7.442090 8.777044 8.632345 4.534066 3.140056 2.572610 3.100246 2.533369 1.782436 0.000000 2.451955 5.604190 6.355650 5.249038 4.288992 2.730410 4.268071 2.837133 2.208293 6.979406 7.170519 5.784071 6.161998 1.101173 8.053031 8.387534 9.156775 9.303459 2.966624 4.462705 4.812493 2.622501 3.178747 2.550509 3.113884 0.000000 2.450869 6.304383 5.650688 5.244187 4.253924 2.713873 4.267918 2.832510 2.208927 7.149234 6.982927 6.131524 5.802815 1.101305 8.355827 8.064962 9.282471 9.154967 2.940241 4.811778 4.469189 3.164753 2.621261 3.114612 2.555446 1.784578 0.000000 10.163356 3.063258 5.766586 4.243818 12.456482 10.680004 5.493516 6.168361 7.568751 2.176303 3.452113 2.936479 4.539881 8.453255 1.094475 3.974458 2.200952 3.468583 11.130870 5.494515 6.268378 5.677577 6.419662 7.591845 8.161757 8.181289 8.706733 0.000000 10.175325 5.766449 3.062783 4.243605 12.446508 10.714540 5.493528 6.187553 7.579605 3.452093 2.176243 4.539670 2.936275 8.480666 3.974462 1.094481 3.468606 2.201020 11.141540 6.262389 5.484097 6.452253 5.702058 8.166563 7.589852 8.752915 8.209885 5.068846 0.000000 12.019698 5.358022 6.359298 5.725185 14.276870 12.356762 7.167200 7.859527 9.367413 3.410674 3.893913 4.791216 5.371106 10.219059 2.180313 3.453982 1.095258 2.175427 12.910574 7.427557 7.721666 7.527888 7.811167 9.590718 9.814922 10.048770 10.255642 2.535877 4.365954 0.000000 12.024798 6.359438 5.357832 5.725201 14.272720 12.371575 7.167306 7.867051 9.371842 3.893972 3.410724 5.371077 4.791269 10.230338 3.454009 2.180360 2.175412 1.095271 12.915224 7.720617 7.422577 7.828793 7.532600 9.820187 9.586792 10.282932 10.052311 4.365887 2.536066 2.491713 0.000000 3.659480 10.550402 10.549458 9.998722 1.017831 2.734626 8.827232 7.490278 6.300906 11.895457 11.895250 10.721995 10.721636 4.951061 13.011425 13.011155 14.047203 14.047106 2.098484 9.002442 8.984709 7.573266 7.555208 6.520580 6.494753 4.991719 4.962786 13.166899 13.166509 14.955282 14.955242 0.000000 2.726927 9.996863 9.956967 9.381380 1.018453 3.331557 8.071170 6.923613 5.527820 11.446446 11.435988 10.182682 10.163067 4.467568 12.635922 12.616739 13.722862 13.714192 2.111950 8.141643 8.109994 7.166378 7.134488 5.598346 5.554421 4.752151 4.707694 12.802689 12.769357 14.674058 14.659901 1.749815 0.000000 3.683208 9.165992 9.198157 8.640620 2.631773 1.037834 7.727087 6.221139 5.460878 10.262381 10.271124 9.253152 9.269364 3.925205 11.278744 11.295060 12.223918 12.231363 1.981915 8.070074 8.061742 6.110327 6.100628 5.923579 5.906992 3.680029 3.652830 11.454191 11.482609 13.078852 13.091220 2.519694 3.636614 0.000000 C13H15N3O2S 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 0 262.22299999999984 AuxInfo=1/0/N:17,18,8,9,15,16,7,14,10,11,12,13,19,6,5,4,2,3,1/E:(1,2)(5,6)(9,10)(11,12)(17,18)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:34SO1O1NNN2CCCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;;s10;s2s4s10;s3s4s11;s1s9;s10;s11;s15;s16s17;s1s5s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s16;s17;s18;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9737735 0.0973065 0.0955425 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 8748 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1215.60188265043 -1215.20585663976 0.396026010674 -1215.91695787520 -0.711101235441 -1216.00578546767 -0.088827592468 -1216.03523659782 -0.029451130149 -1216.04462505806 -0.009388460245 -1216.04539088287 -0.000765824808 -1216.04546077857 -0.000069895695 -1216.04547003284 -0.000009254273 -1216.04545982305 0.000010209785 -1216.04545935302 0.000000470031 -1216.04546007911 -0.000000726086 -1216.04546019600 -0.000000116889 -1216.04546028462 -0.000000088618 -1216.04546028879 -0.000000004177 -1216.04546028903 -0.000000000236 -1216.04546028906 -0.000000000034 -1216.04546028912 -0.000000000059 -1216.04546029 18 1.211033646614e+03 -5.635403170232e+03 1.817307227122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789298. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.65D+02 1.57D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.74D+02 3.67D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 9.06D-01 1.33D-01. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.77D-04 3.50D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 5.43D-08 2.36D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 5.40D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.59D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.401 -1.363 162.407 28.322 -0.223 136.091 401.851 -3.538 406.438 81.944 0.838 258.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2121.600S Mon Nov 6 18:00:37 2017 -88.07941 -18.77052 -18.77048 -14.05726 -14.02178 -13.96699 -10.02772 -10.02766 -9.99427 -9.94281 -9.94223 -9.94194 -9.93813 -9.93812 -9.93713 -9.93685 -9.91717 -9.90305 -9.90225 -7.68108 -5.70448 -5.69920 -5.69033 -0.98712 -0.96938 -0.88730 -0.87033 -0.81058 -0.78279 -0.74841 -0.72735 -0.70990 -0.69123 -0.65065 -0.61936 -0.60135 -0.56585 -0.56281 -0.53691 -0.51908 -0.51418 -0.48786 -0.47520 -0.46591 -0.45493 -0.43519 -0.43141 -0.42943 -0.41318 -0.40809 -0.38776 -0.38729 -0.38020 -0.37286 -0.36563 -0.35699 -0.34819 -0.34206 -0.34145 -0.33415 -0.32043 -0.31606 -0.31304 -0.29122 -0.28118 -0.25830 -0.25652 -0.24474 -0.23766 -0.22483 -0.20998 -0.20897 -0.19177 -0.12283 -0.07842 -0.02244 -0.00161 0.00254 0.01359 0.02586 0.06839 0.08035 0.08577 0.09437 0.09785 0.10659 0.10854 0.11104 0.11635 0.12137 0.12554 0.12692 0.12898 0.15012 0.15304 0.16515 0.17211 0.18541 0.18807 0.19015 0.19712 0.20392 0.21564 0.21905 0.22346 0.22523 0.24447 0.24874 0.24972 0.26516 0.26845 0.27668 0.27875 0.28932 0.29392 0.29849 0.30556 0.30843 0.32050 0.32211 0.32885 0.33179 0.34356 0.34565 0.34988 0.35602 0.36371 0.36418 0.37889 0.38183 0.38319 0.41005 0.41157 0.42268 0.42882 0.43062 0.43471 0.43914 0.44629 0.45708 0.45827 0.46762 0.48703 0.49902 0.50901 0.51262 0.52719 0.53933 0.54167 0.54778 0.55655 0.56631 0.59618 0.59948 0.61735 0.62063 0.64200 0.64614 0.66493 0.66921 0.70237 0.73348 0.73444 0.75162 0.77356 0.77792 0.78640 0.81056 0.82117 0.83387 0.85880 0.88204 0.88549 0.89136 0.90696 0.91867 0.93761 0.94538 0.97593 0.98307 0.98563 0.99298 1.01320 1.03008 1.03032 1.05216 1.07110 1.08328 1.12084 1.14070 1.15781 1.16818 1.17362 1.18970 1.20050 1.24719 1.26166 1.29098 1.31175 1.39745 1.41833 1.43733 1.52941 1.66929 1.71943 5.13664 5.15423 5.26964 7.41150 22.25130 22.38856 22.46510 22.50239 22.54576 22.55804 22.56125 22.57800 22.63591 22.66436 22.66878 22.66897 22.76793 31.43547 31.49187 31.52150 41.52969 41.55085 191.65947 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 S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.135010 -0.199331 -0.199567 -0.220368 -0.607356 -0.308013 -0.361030 -0.367684 -0.333096 0.180735 0.179849 0.083653 0.083337 -0.662363 -0.354054 -0.354021 -0.211657 -0.211593 -0.080779 0.238338 0.238368 0.225562 0.224094 0.213709 0.214002 0.285782 0.285376 0.269666 0.269636 0.238587 0.238569 0.317594 0.327092 0.221952 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 S O O N N N C C C C C C C C C C C C C 0.135010 -0.199331 -0.199567 -0.220368 0.037330 -0.086061 0.115676 0.081973 0.094614 0.180735 0.179849 0.083653 0.083337 -0.091206 -0.084388 -0.084385 0.026930 0.026977 -0.080779 0.00000 -6.70911411e-02 4.10979705e-02 4.87980500e-01 2.64401269e+02 -1.36305921e+00 1.62407398e+02 2.83216977e+01 -2.23448854e-01 1.36090840e+02 -25.2381 -9.1059 -5.5714 -3.8020 -0.0014 -0.0009 -0.0008 2.3449 22.7781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.7153 -3.7693 22.6973 25.7763 46.0987 70.7983 81.3776 113.4172 122.0834 136.9981 156.9973 175.8035 229.4618 250.9949 260.6495 320.8793 328.0495 342.1139 367.2141 389.0685 405.9724 431.6433 455.6540 463.2839 522.9935 538.9981 559.4164 598.3860 605.7146 658.7712 676.6757 698.8866 710.5387 719.2075 733.6656 739.9379 764.2352 785.2163 795.8305 839.1453 900.9848 906.5561 946.9986 974.2771 991.0749 1005.8752 1013.0224 1016.6370 1032.5865 1038.8783 1048.6972 1071.9210 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