Gaussian 09 GINC-KIMIK2031 CBGUSER 000068134 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.21589999999986 0 1 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1172.inp" -scrdir="/scratch/" chk=000068134.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068134 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 11 13 12 13 14 28 15 29 14 15 9 24 25 10 26 27 11 14 16 12 15 17 18 19 20 21 22 23 1.8213 1.8137 1.8085 1.8158 1.3571 0.9811 1.357 0.981 1.2256 1.2255 1.4642 1.0196 1.0193 1.4642 1.0195 1.0194 1.5299 1.5172 1.0968 1.5298 1.5173 1.097 1.0958 1.0964 1.0957 1.0964 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 15 9 9 24 10 10 26 7 7 7 11 11 14 8 8 8 12 12 15 1 1 1 9 9 18 2 2 2 10 10 20 1 1 1 2 2 22 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 13 28 29 24 25 25 26 27 27 11 14 16 14 16 16 12 15 17 15 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 22 23 22 23 23 5 9 9 6 10 10 98.1655 98.5662 111.904 111.9013 109.5697 109.5887 106.1247 109.5728 109.5885 106.1193 110.0185 107.5293 108.2733 112.2559 109.6604 109.0012 110.0103 107.528 108.2399 112.2598 109.6982 108.9999 111.9631 108.3682 107.8917 110.0955 110.2779 108.1306 111.953 108.5268 108.068 109.997 110.1871 107.9987 110.222 109.2021 109.2701 109.2023 109.1247 109.808 122.8123 113.8004 123.3661 122.8204 113.795 123.3633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 13 13 13 12 12 12 28 28 29 29 24 24 24 25 25 25 26 26 26 27 27 27 7 7 7 14 14 14 16 16 16 7 7 11 11 16 16 8 8 8 15 15 15 17 17 17 8 8 12 12 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 13 13 13 12 12 12 13 13 13 14 14 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 18 19 2 22 23 10 20 21 1 22 23 5 9 6 10 11 14 16 11 14 16 12 15 17 12 15 17 1 18 19 1 18 19 1 18 19 3 5 3 5 3 5 2 20 21 2 20 21 2 20 21 4 6 4 6 4 6 -177.1247 61.2565 -55.5993 -179.9486 -59.9848 60.1404 -177.1239 61.2797 -55.5996 -179.9156 60.1208 -59.9168 0.5956 178.9705 0.5983 178.9685 173.7142 -63.7512 53.8861 57.6507 -179.8147 -62.1774 173.728 -63.7385 53.879 57.6693 -179.7971 -62.1797 178.9558 -60.4236 58.8136 59.2555 179.8762 -60.8866 -62.062 58.5586 177.7958 117.8034 -63.832 -121.0552 57.3094 0.6396 179.0042 178.9585 -60.2943 58.6619 59.2629 -179.99 -61.0338 -62.082 58.6652 177.6214 117.8043 -63.8356 -121.0629 57.2972 0.6814 179.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 6416 LenP2D= 19706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.88D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00358 0.00499 0.00590 0.00673 0.00801 0.00876 0.00932 0.01146 0.01394 0.01953 0.02231 0.02260 0.02982 0.03953 0.04198 0.04762 0.04843 0.04998 0.05170 0.05470 0.05644 0.06173 0.06336 0.06705 0.07128 0.07390 0.08224 0.11595 0.11829 0.12683 0.13860 0.14077 0.14674 0.15359 0.15725 0.15957 0.16008 0.16029 0.16046 0.17208 0.17596 0.18663 0.19673 0.20152 0.20692 0.23043 0.23936 0.24745 0.25028 0.25096 0.25489 0.25737 0.26215 0.28666 0.29076 0.30079 0.30605 0.31298 0.33835 0.34022 0.34053 0.34153 0.34177 0.34238 0.34274 0.34466 0.36560 0.38499 0.40161 0.44219 0.44417 0.44459 0.44518 0.44625 0.48501 0.51132 0.51201 0.53587 0.90861 0.93165 RFO step: Lambda=-8.24291934D-08. 1 2 3 0.00159606 0.00000141 0.00000000 0.00000096 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.57614 3.55813 3.57519 3.56069 2.65312 1.88115 2.65278 1.88111 2.35624 2.35634 2.79698 1.93596 1.93496 2.79714 1.93609 1.93506 2.91327 2.89351 2.11220 2.91377 2.89322 2.11250 2.08491 2.08313 2.08486 2.08316 2.07658 2.07641 1.76146 1.76196 1.91082 1.91118 1.98671 1.98274 1.97610 1.98645 1.98176 1.97560 1.91231 1.87290 1.98483 1.95252 1.89186 1.84977 1.91173 1.87502 1.98390 1.95382 1.89170 1.84806 1.97386 1.84915 1.88582 1.90707 1.95191 1.89167 1.97602 1.84880 1.88581 1.90559 1.95193 1.89124 2.01978 1.90122 1.84046 1.83980 1.90002 1.96599 2.12430 1.91866 2.24022 2.12414 1.91929 2.23976 -1.85882 2.33581 0.31149 -1.13684 0.93136 3.04558 -1.85324 2.34221 0.31857 -1.12938 3.05200 0.93879 0.01538 -3.12088 0.01571 -3.12350 -3.00207 -0.87871 1.16109 0.98498 3.10835 -1.13503 -2.99587 -0.86997 1.16857 0.99313 3.11903 -1.12561 -2.87412 -0.81913 1.27526 1.33427 -2.89393 -0.79953 -0.69904 1.35594 -2.83285 1.00063 -2.13517 3.09862 -0.03719 -1.12594 2.02144 -2.86872 -0.81384 1.27905 1.33659 -2.89171 -0.79882 -0.69529 1.35959 -2.83070 0.98605 -2.15296 3.08546 -0.05355 -1.13963 2.00455 0.00001 0.00006 0.00006 -0.00010 -0.00008 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00007 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00027 -0.00045 -0.00020 0.00000 -0.00002 0.00001 0.00007 0.00000 0.00010 0.00003 0.00004 -0.00006 0.00001 0.00001 0.00004 0.00002 0.00004 0.00011 0.00007 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00005 0.00002 -0.00014 0.00013 0.00008 0.00003 -0.00008 -0.00013 -0.00001 0.00002 0.00001 0.00006 -0.00005 0.00006 0.00001 0.00013 -0.00004 -0.00010 0.00008 0.00024 0.00005 -0.00016 -0.00009 -0.00012 -0.00007 0.00007 -0.00003 -0.00002 0.00004 0.00002 -0.00014 -0.00003 -0.00011 0.00005 0.00012 0.00012 -0.00007 -0.00002 -0.00012 0.00013 0.00027 -0.00020 -0.00001 0.00006 -0.00005 0.00001 0.00014 -0.00015 0.00025 0.00026 0.00022 0.00030 0.00040 0.00009 -0.00009 -0.00005 -0.00012 -0.00005 -0.00007 -0.00005 -0.00001 -0.00009 -0.00006 -0.00037 -0.00052 -0.00035 -0.00043 -0.00029 -0.00013 -0.00021 0.00108 0.00107 0.00111 0.00096 0.00096 0.00099 0.00046 0.00049 0.00052 0.00034 0.00037 0.00040 0.00041 0.00044 0.00047 -0.00072 -0.00081 -0.00067 -0.00076 -0.00071 -0.00080 0.00116 0.00107 0.00133 0.00092 0.00083 0.00108 0.00121 0.00112 0.00138 -0.00135 -0.00168 -0.00119 -0.00152 -0.00147 -0.00180 0.00008 0.00032 0.00012 -0.00008 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00003 -0.00003 -0.00003 -0.00005 0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00006 0.00000 -0.00003 0.00002 0.00006 0.00004 0.00007 0.00001 0.00006 0.00006 -0.00003 -0.00004 -0.00007 0.00000 0.00015 0.00000 0.00003 -0.00005 -0.00014 0.00005 0.00008 -0.00008 -0.00009 0.00007 -0.00004 0.00016 -0.00020 -0.00009 -0.00004 0.00015 -0.00001 -0.00012 -0.00013 0.00005 0.00006 0.00004 0.00009 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00006 0.00005 0.00007 0.00011 0.00003 -0.00006 0.00001 0.00045 0.00054 0.00069 0.00019 0.00037 0.00021 0.00000 -0.00015 -0.00009 -0.00021 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00103 0.00116 0.00109 0.00082 0.00095 0.00088 -0.00028 -0.00020 -0.00026 -0.00034 -0.00026 -0.00032 -0.00022 -0.00014 -0.00020 0.00011 -0.00005 0.00014 -0.00002 0.00004 -0.00012 0.00048 0.00030 0.00036 0.00027 0.00009 0.00015 0.00045 0.00027 0.00033 -0.00116 -0.00129 -0.00105 -0.00118 -0.00117 -0.00130 0.00008 0.00035 0.00039 -0.00053 -0.00022 0.00000 -0.00001 0.00001 0.00008 0.00000 0.00010 0.00002 0.00003 -0.00017 -0.00002 -0.00003 0.00001 -0.00002 0.00006 0.00013 0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00010 0.00013 0.00007 -0.00003 -0.00009 -0.00016 0.00001 0.00008 0.00006 0.00013 -0.00004 0.00012 0.00007 0.00011 -0.00008 -0.00017 0.00008 0.00039 0.00005 -0.00013 -0.00014 -0.00026 -0.00003 0.00016 -0.00011 -0.00010 0.00011 -0.00002 0.00003 -0.00023 -0.00021 0.00001 0.00027 0.00012 -0.00019 -0.00014 -0.00007 0.00020 0.00031 -0.00011 0.00000 0.00004 -0.00004 0.00003 0.00018 -0.00022 0.00030 0.00034 0.00033 0.00032 0.00034 0.00010 0.00036 0.00049 0.00057 0.00014 0.00030 0.00015 -0.00001 -0.00024 -0.00016 -0.00058 -0.00050 -0.00032 -0.00041 -0.00027 -0.00009 -0.00018 0.00211 0.00224 0.00220 0.00178 0.00191 0.00187 0.00018 0.00029 0.00027 0.00000 0.00011 0.00008 0.00019 0.00030 0.00027 -0.00061 -0.00086 -0.00053 -0.00078 -0.00067 -0.00092 0.00165 0.00138 0.00169 0.00119 0.00092 0.00124 0.00167 0.00140 0.00171 -0.00251 -0.00297 -0.00224 -0.00270 -0.00264 -0.00309 3.57621 3.55847 3.57558 3.56016 2.65291 1.88115 2.65276 1.88112 2.35632 2.35633 2.79708 1.93598 1.93499 2.79697 1.93607 1.93504 2.91329 2.89348 2.11226 2.91389 2.89324 2.11254 2.08490 2.08313 2.08482 2.08313 2.07660 2.07641 1.76136 1.76209 1.91089 1.91115 1.98662 1.98259 1.97611 1.98653 1.98181 1.97573 1.91227 1.87302 1.98490 1.95262 1.89178 1.84960 1.91181 1.87541 1.98395 1.95369 1.89156 1.84781 1.97384 1.84931 1.88571 1.90696 1.95202 1.89165 1.97605 1.84856 1.88560 1.90559 1.95219 1.89136 2.01959 1.90108 1.84039 1.84000 1.90034 1.96588 2.12430 1.91869 2.24018 2.12417 1.91947 2.23954 -1.85852 2.33614 0.31183 -1.13652 0.93170 3.04568 -1.85288 2.34270 0.31915 -1.12923 3.05230 0.93894 0.01538 -3.12111 0.01555 -3.12408 -3.00257 -0.87903 1.16069 0.98472 3.10826 -1.13521 -2.99376 -0.86773 1.17077 0.99492 3.12094 -1.12374 -2.87393 -0.81884 1.27553 1.33427 -2.89382 -0.79945 -0.69886 1.35624 -2.83258 1.00002 -2.13604 3.09809 -0.03797 -1.12660 2.02052 -2.86708 -0.81246 1.28075 1.33778 -2.89079 -0.79758 -0.69363 1.36099 -2.82899 0.98353 -2.15594 3.08322 -0.05625 -1.14226 2.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.007941 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 11 13 12 13 14 28 15 29 14 15 9 24 25 10 26 27 11 14 16 12 15 17 18 19 20 21 22 23 1.8924 1.8829 1.8919 1.8842 1.404 0.9955 1.4038 0.9954 1.2469 1.2469 1.4801 1.0245 1.0239 1.4802 1.0245 1.024 1.5416 1.5312 1.1177 1.5419 1.531 1.1179 1.1033 1.1023 1.1033 1.1024 1.0989 1.0988 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 14 15 9 9 24 10 10 26 7 7 7 11 11 14 8 8 8 12 12 15 1 1 1 9 9 18 2 2 2 10 10 20 1 1 1 2 2 22 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 13 28 29 24 25 25 26 27 27 11 14 16 14 16 16 12 15 17 15 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 22 23 22 23 23 5 9 9 6 10 10 100.9244 100.9529 109.4817 109.5026 113.83 113.6027 113.2222 113.8151 113.5462 113.1936 109.5675 107.3092 113.7224 111.871 108.3957 105.984 109.5339 107.4305 113.6691 111.9458 108.3864 105.8863 113.094 105.9487 108.0496 109.267 111.8361 108.3848 113.2176 105.9283 108.0489 109.1821 111.8371 108.3603 115.7248 108.9321 105.4507 105.413 108.8634 112.6429 121.7134 109.9309 128.3549 121.7043 109.967 128.3286 -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 = -0.0001|-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 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 13 13 13 11 11 11 13 13 13 12 12 12 28 28 29 29 24 24 24 25 25 25 26 26 26 27 27 27 7 7 7 14 14 14 16 16 16 7 7 11 11 16 16 8 8 8 15 15 15 17 17 17 8 8 12 12 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 13 13 13 12 12 12 13 13 13 14 14 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 9 18 19 2 22 23 10 20 21 1 22 23 5 9 6 10 11 14 16 11 14 16 12 15 17 12 15 17 1 18 19 1 18 19 1 18 19 3 5 3 5 3 5 2 20 21 2 20 21 2 20 21 4 6 4 6 4 -106.5025 133.8319 17.8473 -65.1361 53.363 174.4989 -106.1828 134.1986 18.2528 -64.7085 174.8669 53.7887 0.8814 -178.813 0.8999 -178.9636 -172.006 -50.3461 66.5258 56.4355 178.0954 -65.0327 -171.6505 -49.8455 66.9542 56.9023 178.7073 -64.4929 -164.6748 -46.9328 73.0672 76.448 -165.81 -45.81 -40.0523 77.6897 -162.3103 57.3322 -122.3364 177.5379 -2.1306 -64.5115 115.82 -164.3657 -46.6293 73.2844 76.5809 -165.6828 -45.769 -39.8373 77.899 -162.1872 56.4962 -123.3557 176.7838 -3.0681 -65.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.977121 0.000000 3.695594 6.485524 0.000000 6.475153 3.691101 9.755606 0.000000 3.692696 6.227996 2.268507 9.793362 0.000000 6.220672 3.685165 9.793737 2.268480 9.763166 0.000000 4.092576 6.873031 3.374575 10.456269 2.943726 9.799753 0.000000 6.866886 4.080281 10.455859 3.374532 9.798930 2.943769 10.245537 0.000000 2.782439 5.701056 2.409438 9.234098 2.418551 8.758316 1.464201 9.344664 0.000000 5.693395 2.771195 9.233721 2.409378 8.757597 2.418574 9.344700 1.464229 8.313785 0.000000 1.821309 4.425731 3.514636 8.024224 3.027179 7.435008 2.453174 7.873577 1.529880 6.911070 0.000000 4.420028 1.808452 8.024023 3.514657 7.434527 3.027172 7.873670 2.453044 6.911140 1.529843 5.464381 0.000000 1.813686 1.815791 5.428719 5.428841 4.928413 4.928470 5.189539 5.189573 4.165653 4.165722 2.746811 2.746970 0.000000 3.187484 6.025644 1.357055 9.537454 1.225571 9.406130 2.405015 9.804697 1.517232 8.694589 2.529979 7.371103 4.711164 0.000000 6.017069 3.179618 9.537559 1.356967 9.405890 1.225530 9.805239 2.405099 8.695067 1.517332 7.371417 2.530089 4.711334 9.159828 0.000000 2.990333 5.908253 2.430650 9.244013 3.277239 8.735494 2.086646 9.660445 1.096850 8.568106 2.161655 7.231516 4.520334 2.142135 8.761078 0.000000 5.900198 2.981942 9.244102 2.430604 8.735211 3.277343 9.660914 2.086327 8.568593 1.096960 7.231969 2.162187 4.521130 8.761081 2.142287 8.865640 0.000000 2.403290 4.612175 4.378357 8.056697 4.045385 7.167349 2.711218 7.770183 2.166412 6.909141 1.095807 5.446869 2.895826 3.475114 7.277883 2.488877 7.387100 0.000000 2.397114 4.563418 4.000491 8.240326 2.825477 7.693651 2.701550 7.715168 2.169152 6.860857 1.096380 5.374920 2.833890 2.792300 7.535496 3.072597 7.128086 1.774985 0.000000 4.610691 2.393822 8.059118 4.377930 7.169440 4.044352 7.772348 2.708501 6.911501 2.165065 5.449115 1.095723 2.898488 7.280129 3.474333 7.388898 2.488616 5.521919 5.141116 0.000000 4.562735 2.387971 8.243315 4.000659 7.695827 2.825470 7.718121 2.698807 6.863994 2.167963 5.377838 1.096372 2.836722 7.538157 2.792186 7.130954 3.072155 5.141785 5.353509 1.773428 0.000000 2.406137 2.408042 5.960933 5.638717 5.541364 4.687248 5.217509 5.191175 4.358182 4.334258 2.892859 2.898512 1.093411 5.207079 4.737988 4.611487 4.922631 2.613743 3.094807 3.184302 2.558116 0.000000 2.407054 2.406980 5.636135 5.963177 4.684529 5.543309 5.187991 5.220001 4.331191 4.360717 2.895380 2.895385 1.093401 4.735059 5.209427 4.919134 4.614775 3.179668 2.552000 2.619090 3.098704 1.789227 0.000000 4.822814 7.706534 3.288129 11.248938 3.248671 10.645831 1.019576 11.197257 2.045360 10.250874 3.340753 8.802285 6.085421 2.628008 10.656776 2.334338 10.540914 3.615901 3.661026 8.729753 8.664567 6.138953 6.131103 0.000000 4.347407 6.973544 4.203570 10.474831 3.891314 9.605620 1.019330 10.155755 2.045406 9.329891 2.634111 7.845310 5.243815 3.303787 9.732037 2.386478 9.756429 2.457356 2.973055 7.798353 7.549272 5.057386 5.313473 1.629676 0.000000 7.699468 4.811334 11.248487 3.288068 10.644948 3.248550 11.197195 1.019484 10.250792 2.045355 8.802139 3.340601 6.085426 10.656189 2.627972 10.540402 2.333861 8.727460 8.661461 3.613355 3.658383 6.134195 6.141487 12.136779 11.128310 0.000000 6.968433 4.334932 10.474288 4.203536 9.604650 3.891518 10.155653 1.019431 9.329764 2.045504 7.845198 2.634135 5.243998 9.731374 3.303973 9.755890 2.386126 7.796445 7.546334 2.454483 2.970311 5.316783 5.060024 11.128267 10.101240 1.629627 0.000000 4.309731 6.909144 0.981116 10.099949 2.390209 10.328775 4.145094 10.862238 3.276658 9.618103 4.281700 8.469452 5.986744 1.948737 9.972871 3.406909 9.521237 5.224954 4.614146 8.448613 8.794394 6.635312 6.108518 4.009370 5.045961 11.616603 10.843397 0.000000 6.898646 4.306714 10.100167 0.981040 10.328584 2.390168 10.862866 4.145010 9.618680 3.276547 8.469786 4.281673 5.986826 9.972964 1.948571 9.521382 3.406796 8.446252 8.791633 5.224517 4.614550 6.110886 6.637335 11.617281 10.844182 4.009237 5.045899 10.473873 0.000000 1.2928646 0.1347918 0.1319459 -18.76391 -13.99353 -13.99339 -10.03739 -10.03733 -9.95943 -9.95938 -9.94718 -9.93385 -9.93305 -7.68685 -7.68663 -5.71062 -5.71040 -5.70517 -5.70487 -5.69454 -5.69431 -1.04055 -1.04053 -0.95108 -0.95105 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08349 -88.08303 -18.81875 -18.81869 -18.76397 -18.76391 -13.99353 -13.99339 -10.03739 -10.03733 -9.95943 -9.95938 -9.94718 -9.93385 -9.93305 -7.68685 -7.68663 -5.71062 -5.71040 -5.70517 -5.70487 -5.69454 -5.69431 -1.04055 -1.04053 -0.95108 -0.95105 -0.84426 -0.84403 -0.77927 -0.74213 -0.69770 -0.66359 -0.63501 -0.60116 -0.56053 -0.53949 -0.53359 -0.47917 -0.47721 -0.45085 -0.45022 -0.44519 -0.44391 -0.42101 -0.41286 -0.41122 -0.39569 -0.39171 -0.39160 -0.38097 -0.36992 -0.36083 -0.35804 -0.33327 -0.33283 -0.32806 -0.29519 -0.28293 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3.819287 7.637361 0.000000 2.877598 5.490249 2.654644 9.146221 3.138781 6.980704 2.184285 8.619893 1.117726 7.679877 2.171065 6.317825 4.214014 2.129876 7.765961 0.000000 5.482343 2.878757 9.156426 2.660216 6.995987 3.132200 8.628956 2.183842 7.685663 1.117889 6.321423 2.171291 4.210950 7.776398 2.128542 8.159795 0.000000 2.438411 4.126664 4.556405 8.124133 3.984295 6.326265 2.610117 6.918815 2.171718 6.171999 1.103284 4.646590 3.711389 3.479137 6.730924 2.615154 6.631603 0.000000 2.467607 2.978200 4.036490 7.470393 2.723877 5.739878 2.854883 6.626827 2.203636 5.584655 1.102343 4.171258 2.745861 2.720282 6.110994 3.090315 5.788764 1.788733 0.000000 4.128144 2.437650 8.134278 4.554522 6.339343 3.986060 6.927504 2.606166 6.178677 2.170833 4.652806 1.103260 3.714878 6.741118 3.479002 6.633502 2.615675 4.595034 4.289308 0.000000 2.969147 2.467154 7.461123 4.034245 5.744177 2.730106 6.619260 2.856407 5.576066 2.203892 4.163608 1.102358 2.748393 6.106335 2.721707 5.776345 3.090352 4.275320 4.131292 1.788450 0.000000 2.468879 2.420428 4.416993 5.899086 2.267906 3.976901 4.843456 6.103682 3.608018 4.757398 2.996292 3.862901 1.098876 3.140473 4.647924 4.055765 4.902880 3.988797 2.696934 4.601160 3.824575 0.000000 2.419692 2.469096 5.886932 4.417071 3.977953 2.262366 6.100926 4.847864 4.755418 3.607067 3.861901 3.000646 1.098787 4.642179 3.139268 4.903310 4.048578 4.599682 3.822614 3.995035 2.707680 1.828812 0.000000 4.967124 6.670277 2.404906 10.979276 3.737580 8.977177 1.024465 10.250194 2.113164 9.258313 3.390286 7.824709 5.887307 2.605233 9.599360 2.579564 9.518539 3.610303 3.751938 7.914404 7.553016 5.458566 6.809115 0.000000 4.381988 6.128311 3.740157 10.391437 4.357164 8.496586 1.023934 9.288836 2.110150 8.478432 2.697048 6.964752 5.577936 3.355749 8.993904 2.567356 8.831199 2.397666 3.199578 6.883833 6.650070 5.456852 6.520596 1.710320 0.000000 6.658083 4.968359 10.976217 2.395449 8.987815 3.741376 10.249143 1.024534 9.253729 2.113122 7.821054 3.389799 5.886654 9.600465 2.603972 9.506182 2.581373 7.904135 7.560347 3.607509 3.751215 6.811494 5.459065 11.193138 10.275538 0.000000 6.128127 4.380251 10.397496 3.733522 8.509039 4.365069 9.295833 1.023991 8.482620 2.109620 6.969346 2.699292 5.581242 9.001553 3.356958 8.829896 2.562837 6.882943 6.662512 2.396703 3.206272 6.522922 5.463546 10.283614 9.215767 1.710143 0.000000 5.295780 6.635036 0.995463 10.421683 2.394578 8.357504 3.679902 10.536570 3.279059 9.264666 4.508773 8.145020 5.446631 1.973399 9.180180 3.560281 9.386205 5.382974 4.618467 8.616463 7.944927 4.570960 6.118328 3.273509 4.671498 11.318755 10.833043 0.000000 6.618481 5.306035 10.416097 0.995441 8.374373 2.394604 10.533997 3.677734 9.259372 3.279326 8.140088 4.509751 5.449534 9.182055 1.973465 9.373121 3.563382 8.604502 7.951236 5.381690 4.617301 6.130653 4.570285 11.317769 10.824674 3.267316 4.667889 10.537485 0.000000 1.1624136 0.1727624 0.1656803 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 6696 LenP2D= 20713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.64D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1480.22999617320 -1480.09407261419 0.135923559007 -1480.46348832664 -0.369415712449 -1480.34593904995 0.117549276692 -1480.59127288919 -0.245333839240 -1480.62754815252 -0.036275263332 -1480.62814425849 -0.000596105970 -1480.62832824944 -0.000183990944 -1480.62833458953 -0.000006340090 -1480.62846882892 -0.000134239394 -1480.62846852505 0.000000303868 -1480.62846898376 -0.000000458705 -1480.62846909183 -0.000000108070 -1480.62846914171 -0.000000049879 -1480.62846914285 -0.000000001139 -1480.62846914289 -0.000000000040 -1480.62846914287 0.000000000017 -1480.62846914 17 1.476583914637e+03 -5.922672301519e+03 1.752454413795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40786968e-03 -1.20564900e-01 -1.39309203e-03 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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004090708 0.040973898 -0.002865052 -0.000006670 0.044839541 0.002086260 0.004775432 0.020601627 -0.024848110 -0.004788224 0.020597814 0.024903336 0.004512540 -0.011614980 0.035495860 -0.004543688 -0.011610101 -0.035565474 0.005466007 -0.012339923 -0.001770755 -0.005420773 -0.012390440 0.001779224 -0.000343934 0.008253977 -0.012139573 -0.000037903 0.008052347 0.012206740 0.007057895 -0.016713081 0.003948669 -0.009564882 -0.020281885 -0.003427769 -0.000745999 -0.023408138 0.000133967 -0.014814431 -0.012264176 -0.005673408 0.014857719 -0.012303180 0.005747711 -0.007751285 0.013192879 -0.004084765 0.007842375 0.013192125 0.004022609 0.001344575 -0.004097792 -0.006759236 0.005303640 -0.003506892 0.004254710 -0.001571320 -0.004395412 0.006906011 -0.005570350 -0.003723043 -0.004249141 -0.001284642 -0.006063424 -0.005119220 0.001289600 -0.006075215 0.005115589 0.012126142 0.001588865 0.004036563 -0.005219968 -0.010807378 -0.004248209 -0.012193929 0.001626330 -0.004007917 0.005217847 -0.010752770 0.004168276 0.002421757 0.004685995 0.010490915 -0.002448239 0.004742434 -0.010537809 0.044839541 0.012467133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1480.67473823611 -1480.67488320104 -0.000144964927 -1480.67488108142 0.000002119622 -1480.67488447034 -0.000003388929 -1480.67498260351 -0.000098133168 -1480.67498192615 0.000000677362 -1480.67498289842 -0.000000972268 -1480.67498291101 -0.000000012588 -1480.67498296101 -0.000000050002 -1480.67498296164 -0.000000000633 -1480.67498296166 -0.000000000017 -1480.67498296167 -0.000000000013 -1480.67498296 12 1.475451750414e+03 -5.998060321678e+03 1.791397207677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74105 1.22734 0.97786 1.00854 1.07201 0.85808 1.79699 1.80274 1.79512 0.21146 0.21046 0.21216 0.67640 0.75191 0.64792 0.58255 0.69515 0.55268 0.74105 1.22734 0.97786 1.00855 1.07193 0.85806 1.79793 1.80207 1.79484 0.21133 0.21054 0.21221 0.68818 0.74358 0.64431 0.60958 0.67586 0.54589 1.13236 0.85939 0.95266 0.89258 1.12282 1.11604 1.20739 0.35547 0.34619 0.44584 1.13236 0.85939 0.95259 0.89244 1.11638 1.09967 1.23043 0.34870 0.32536 0.47363 1.13253 0.85916 0.97639 0.85534 1.14498 1.16878 1.06510 0.30586 0.36668 0.35709 1.13253 0.85916 0.97637 0.85534 1.15305 1.18199 1.04390 0.31323 0.35182 0.36459 1.15929 0.83121 0.82799 0.79350 1.00098 0.93194 1.14734 0.28649 0.18253 0.46140 1.15929 0.83121 0.82809 0.79401 1.00703 0.92757 1.14534 0.29202 0.17479 0.46348 1.17438 0.81411 0.73653 0.55355 0.86790 0.82010 0.90238 0.05171 0.04847 0.12621 1.17438 0.81411 0.73654 0.55327 0.87158 0.81778 0.90097 0.05379 0.05274 0.11997 1.17434 0.81418 0.71673 0.79451 0.85338 0.88924 0.89654 0.12066 0.20638 0.22081 1.17434 0.81418 0.71679 0.79431 0.85451 0.90392 0.88074 0.12021 0.21923 0.20809 1.17439 0.81412 0.71032 0.93340 0.85486 0.86202 0.90520 0.21672 0.21714 0.22602 1.17473 0.81392 0.81729 0.22668 0.78539 0.85709 0.76227 0.04222 0.13209 0.15637 1.17473 0.81392 0.81726 0.22659 0.78391 0.88750 0.73357 0.04105 0.12375 0.16635 0.50847 0.24416 0.50836 0.24411 0.51065 0.23461 0.50211 0.20279 0.51064 0.23464 0.50210 0.20309 0.50073 0.14861 0.50071 0.14819 0.49505 0.20066 0.50076 0.22034 0.49496 0.20043 0.50086 0.22051 0.47108 0.14676 0.47102 0.14661 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 S S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.179598 0.178893 -0.430730 -0.430958 -0.231916 -0.231977 -0.622668 -0.622821 -0.095336 -0.095128 -0.686767 -0.686318 -0.914190 0.231952 0.231374 0.247368 0.247538 0.254748 0.295096 0.254725 0.294801 0.350653 0.351106 0.304286 0.278899 0.304611 0.278629 0.382161 0.382372 0.00000 2.78880850e-03 3.21472299e-01 3.44109403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0071 0.8171 0.0875 0.8218 -69.3436 -93.3350 -112.4125 -0.0091 -5.6756 1.4174 22.3534 -1.6379 -20.7154 -0.0091 -5.6756 1.4174 0.3158 139.6448 0.9180 -4.7408 26.6311 2.2343 5.3843 35.0151 1.3301 42.8214 -5416.2928 -815.4882 -865.8061 31.5540 387.1895 10.5960 -3.9014 709.6151 -9.2694 -831.7036 -1124.2303 -271.1602 18.3236 114.5605 -13.1054 0 -1480.674983 8.733E-9 3.307E-5 16.6191998,-1.217771,-15.4014289,-0.0067329,-4.219638,1.0537997 C01 [X(C7H14N2O4S2)] 0.0027888 0.3214723 0.0344109 @ 0.000031863 0.000024640 0.000047720 0.000112259 -0.000050266 0.000016742 -0.000075750 0.000026552 0.000009515 0.000004836 0.000007917 -0.000010358 -0.000034765 -0.000013187 -0.000012838 0.000000811 0.000018582 -0.000022791 0.000012880 0.000019066 -0.000030067 -0.000000001 -0.000002187 -0.000029562 -0.000024021 -0.000017571 0.000009216 -0.000021470 0.000035432 0.000001367 0.000009275 0.000014956 0.000002048 -0.000059209 0.000022692 0.000095008 -0.000131496 0.000005294 -0.000120628 0.000102718 -0.000002746 0.000005949 -0.000016986 -0.000034610 0.000010939 0.000000576 -0.000021062 0.000015468 0.000009516 0.000003076 -0.000000091 0.000014266 0.000002879 -0.000002058 -0.000010328 0.000003977 0.000009158 0.000008226 -0.000004494 -0.000011585 0.000018046 -0.000008128 -0.000017624 0.000021853 -0.000009408 0.000002519 0.000008510 -0.000009338 0.000000013 0.000011402 -0.000006834 0.000015487 -0.000008302 0.000009568 0.000019349 0.000006682 -0.000006138 0.000004555 0.000005951 -0.000004948 0.000006892 0.000004214 0.000002814 -0.000001187 -0.000001557 -0.000006529 -0.000013156 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000068134 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H14N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21589999999986 0 1 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17605.inp" -scrdir="/scratch/" chk=000068134-Freq.chk nprocshared=4 mem=3GB #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 000068134 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 (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| 0.000280 0.000073 0.079576 0.032103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.651205e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.5363757685 194 440 194 67 67 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 29 29 29 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 0 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189892 0.000000 4.701979 6.344390 0.000000 6.329620 4.712804 10.251863 0.000000 3.482840 4.252854 2.316522 8.164786 0.000000 4.236610 3.481673 8.145566 2.316298 6.206740 0.000000 4.169444 5.816443 2.780040 10.148038 3.459391 8.201589 0.000000 5.808288 4.169368 10.147099 2.774735 8.212281 3.467007 9.291955 0.000000 2.871676 4.889962 2.404428 8.950545 2.503718 6.897446 1.480098 8.342138 0.000000 4.880501 2.873462 8.952627 2.404682 6.909696 2.503344 8.344771 1.480180 7.332526 0.000000 1.892411 3.611287 3.773522 7.728556 2.914926 5.818147 2.468957 6.880981 1.541638 5.936022 0.000000 3.606217 1.891910 7.731073 3.774247 5.828353 2.916515 6.883022 2.468728 5.936621 1.541899 4.481994 0.000000 1.882880 1.884236 5.151279 5.154850 3.184105 3.178648 5.143375 5.144651 3.881144 3.880486 2.911528 2.912783 0.000000 3.469474 4.953012 1.403972 8.956987 1.246871 6.899761 2.425647 8.762446 1.531178 7.569936 2.545552 6.335998 3.819157 0.000000 4.939247 3.474599 8.951282 1.403790 6.911063 1.246919 8.759973 2.427475 7.565200 1.531023 6.331552 2.546763 3.819287 7.637362 0.000000 2.877598 5.490248 2.654643 9.146221 3.138781 6.980704 2.184286 8.619893 1.117726 7.679877 2.171065 6.317825 4.214014 2.129875 7.765961 0.000000 5.482343 2.878758 9.156427 2.660216 6.995987 3.132200 8.628957 2.183842 7.685662 1.117889 6.321423 2.171291 4.210950 7.776398 2.128542 8.159795 0.000000 2.438411 4.126663 4.556405 8.124133 3.984295 6.326266 2.610118 6.918814 2.171718 6.171999 1.103284 4.646590 3.711389 3.479137 6.730924 2.615155 6.631603 0.000000 2.467607 2.978200 4.036489 7.470393 2.723876 5.739878 2.854883 6.626827 2.203636 5.584655 1.102343 4.171259 2.745862 2.720281 6.110994 3.090315 5.788764 1.788733 0.000000 4.128143 2.437649 8.134278 4.554523 6.339342 3.986060 6.927504 2.606166 6.178676 2.170833 4.652805 1.103259 3.714878 6.741117 3.479001 6.633501 2.615675 4.595034 4.289308 0.000000 2.969147 2.467154 7.461123 4.034245 5.744177 2.730107 6.619260 2.856407 5.576066 2.203892 4.163608 1.102359 2.748393 6.106336 2.721707 5.776346 3.090353 4.275320 4.131292 1.788450 0.000000 2.468879 2.420428 4.416993 5.899086 2.267905 3.976901 4.843456 6.103682 3.608018 4.757398 2.996293 3.862902 1.098877 3.140474 4.647924 4.055764 4.902881 3.988797 2.696934 4.601160 3.824576 0.000000 2.419692 2.469096 5.886932 4.417071 3.977952 2.262366 6.100926 4.847864 4.755418 3.607067 3.861902 3.000647 1.098787 4.642180 3.139269 4.903310 4.048578 4.599683 3.822614 3.995035 2.707680 1.828812 0.000000 4.967125 6.670277 2.404906 10.979276 3.737581 8.977178 1.024465 10.250194 2.113165 9.258314 3.390286 7.824710 5.887308 2.605232 9.599360 2.579565 9.518539 3.610303 3.751938 7.914403 7.553016 5.458566 6.809115 0.000000 4.381989 6.128311 3.740157 10.391437 4.357164 8.496587 1.023935 9.288836 2.110151 8.478432 2.697048 6.964753 5.577936 3.355749 8.993904 2.567356 8.831200 2.397666 3.199577 6.883833 6.650070 5.456852 6.520596 1.710320 0.000000 6.658082 4.968358 10.976216 2.395449 8.987814 3.741376 10.249143 1.024534 9.253728 2.113121 7.821054 3.389798 5.886654 9.600465 2.603971 9.506182 2.581372 7.904134 7.560347 3.607510 3.751215 6.811493 5.459065 11.193138 10.275537 0.000000 6.128126 4.380251 10.397496 3.733522 8.509038 4.365069 9.295833 1.023990 8.482620 2.109620 6.969346 2.699291 5.581242 9.001553 3.356957 8.829896 2.562837 6.882943 6.662512 2.396703 3.206272 6.522922 5.463546 10.283614 9.215767 1.710143 0.000000 5.295780 6.635036 0.995464 10.421683 2.394579 8.357504 3.679902 10.536569 3.279059 9.264666 4.508774 8.145021 5.446631 1.973399 9.180180 3.560281 9.386205 5.382974 4.618467 8.616463 7.944927 4.570960 6.118328 3.273510 4.671498 11.318755 10.833043 0.000000 6.618481 5.306035 10.416097 0.995440 8.374373 2.394604 10.533998 3.677734 9.259372 3.279325 8.140088 4.509751 5.449534 9.182056 1.973465 9.373121 3.563381 8.604502 7.951237 5.381690 4.617302 6.130653 4.570286 11.317770 10.824674 3.267316 4.667889 10.537485 0.000000 C7H14N2O4S2 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 0 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1624136 0.1727624 0.1656803 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= 8001 NPrTT= 39136 LenC2= 6696 LenP2D= 20713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.64D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1480.28870763379 -1480.16776785603 0.120939777757 -1480.51877969936 -0.351011843326 -1480.33283106383 0.185948635528 -1480.64117454886 -0.308343485026 -1480.67434458284 -0.033170033983 -1480.67490198922 -0.000557406378 -1480.67502738506 -0.000125395844 -1480.67503673554 -0.000009350476 -1480.67499077729 0.000045958254 -1480.67499047804 0.000000299249 -1480.67499094775 -0.000000469711 -1480.67499101575 -0.000000068006 -1480.67499104617 -0.000000030419 -1480.67499104680 -0.000000000624 -1480.67499104685 -0.000000000051 -1480.67499104684 0.000000000012 -1480.67499105 17 1.475451718545e+03 -5.998060667466e+03 1.791397582106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.45D-15 1.11D-09 XBig12= 2.23D+02 4.40D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.45D-15 1.11D-09 XBig12= 1.07D+02 2.63D+00. 87 vectors produced by pass 2 Test12= 9.45D-15 1.11D-09 XBig12= 2.34D-01 5.67D-02. 87 vectors produced by pass 3 Test12= 9.45D-15 1.11D-09 XBig12= 1.62D-04 1.04D-03. 60 vectors produced by pass 4 Test12= 9.45D-15 1.11D-09 XBig12= 1.41D-08 2.51D-05. 6 vectors produced by pass 5 Test12= 9.45D-15 1.11D-09 XBig12= 1.99D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.11D-09 XBig12= 3.68D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.617 0.140 120.450 5.380 0.003 103.878 288.577 0.482 203.251 23.951 0.144 206.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.500S Thu Jun 1 16:26:54 2017 -88.07175 -88.07154 -18.82131 -18.82114 -18.77956 -18.77946 -13.98680 -13.98670 -10.04737 -10.04719 -9.95935 -9.95930 -9.92746 -9.92349 -9.92339 -7.67250 -7.67228 -5.69584 -5.69562 -5.69098 -5.69077 -5.68170 -5.68148 -1.02810 -1.02790 -0.94831 -0.94816 -0.82232 -0.82216 -0.73656 -0.70850 -0.67618 -0.64783 -0.62298 -0.58920 -0.54940 -0.52854 -0.50558 -0.47014 -0.46913 -0.44577 -0.44213 -0.44199 -0.43966 -0.41886 -0.41118 -0.38908 -0.38419 -0.38269 -0.36803 -0.36609 -0.35683 -0.34736 -0.34484 -0.34219 -0.32297 -0.31777 -0.28920 -0.28694 -0.28677 -0.25448 -0.24782 -0.24520 -0.19456 -0.19034 -0.18950 -0.18174 -0.06377 -0.06350 -0.00453 0.01770 0.02107 0.02846 0.03044 0.04930 0.08384 0.08780 0.09741 0.11465 0.11639 0.12088 0.12874 0.13078 0.14394 0.14478 0.16712 0.17116 0.17810 0.18915 0.19728 0.19947 0.20853 0.21329 0.23070 0.23249 0.23862 0.24316 0.27755 0.28345 0.29222 0.29280 0.31247 0.32224 0.34488 0.36087 0.36775 0.37068 0.38579 0.39084 0.39449 0.40542 0.41931 0.43212 0.44967 0.45625 0.46969 0.47737 0.48840 0.49094 0.49969 0.52027 0.53150 0.54372 0.56435 0.58442 0.59895 0.60308 0.61684 0.63604 0.64264 0.65875 0.67265 0.68371 0.70191 0.72427 0.73391 0.75357 0.77394 0.80359 0.81554 0.81717 0.82885 0.86057 0.86898 0.88330 0.91100 0.91461 0.93255 0.93661 0.96230 0.96699 0.97434 0.98120 1.00098 1.03046 1.08765 1.09088 1.11725 1.13919 1.16893 1.17693 1.26361 1.26975 1.29393 1.30360 1.40566 1.42862 1.56000 1.57110 1.68967 1.69609 5.14627 5.16450 5.17298 5.18358 5.24030 5.28178 7.35911 7.47471 22.36540 22.37026 22.54320 22.54558 22.55814 22.63901 22.64081 31.46049 31.46198 41.43900 41.44028 41.52252 41.52390 191.59010 191.71562 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 S S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.179584 0.178918 -0.430751 -0.430965 -0.231941 -0.231975 -0.622699 -0.622801 -0.095383 -0.095080 -0.686825 -0.686591 -0.914170 0.232071 0.231457 0.247379 0.247509 0.254754 0.295133 0.254770 0.294868 0.350656 0.351110 0.304289 0.278902 0.304613 0.278629 0.382164 0.382376 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 S S O O O O N N C C C C C C C 0.179584 0.178918 -0.048587 -0.048589 -0.231941 -0.231975 -0.039508 -0.039559 0.151996 0.152430 -0.136939 -0.136954 -0.212403 0.232071 0.231457 0.00000 6.55069492e-03 3.23040685e-01 -1.19014569e-02 1.92616777e+02 1.39920705e-01 1.20450421e+02 5.37988772e+00 3.43563480e-03 1.03877868e+02 -3.4856 -2.1920 -0.0011 0.0014 0.0018 6.4091 19.1005 24.0078 29.4654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0255 23.9158 29.4201 41.6237 46.7866 60.6305 74.6862 129.1018 147.4855 161.8029 185.5048 239.0556 242.9057 252.8758 266.3035 276.3276 285.4694 308.3561 330.5822 373.4070 374.3894 470.3650 471.6864 534.6253 535.9444 577.6332 579.1499 603.9591 629.3431 630.6796 645.1734 682.8803 684.5170 731.7301 735.2680 760.4550 762.8168 849.4167 916.0636 927.5008 998.7294 999.7563 1046.0449 1048.9139 1092.1390 1093.2451 1152.9546 1157.5887 1198.2334 1209.1520 1213.0035 1237.0770 1247.8291 1258.0100 1263.0799 1265.3404 1298.2379 1299.7426 1386.2599 1388.8617 1398.0304 1432.9728 1434.6075 1628.0590 1628.2364 1677.1431 1678.7061 2878.8814 2880.4027 3029.2403 3029.9309 3059.6363 3105.3675 3105.7199 3159.4761 3465.8419 3466.4931 3515.7738 3516.2991 3599.0428 3599.8529 5.7400 7.5400 5.4445 5.9841 9.9606 9.6233 9.2748 5.9447 7.0385 4.2273 3.5140 1.4622 1.2053 2.3524 3.6340 3.3738 3.0166 1.9989 5.0956 4.4215 4.6853 4.0045 4.0780 3.7722 3.7870 1.3249 1.3286 6.7242 1.4003 1.4097 7.1921 3.8266 3.8892 4.1058 4.3896 2.5607 2.6852 1.6079 1.9444 1.9438 3.4668 3.5134 2.2727 2.2521 2.3531 2.4169 1.1369 1.1349 1.1678 1.3942 1.2334 1.1377 1.1504 1.3169 1.6795 1.3970 1.3925 1.3685 1.6377 1.9109 1.1777 1.0941 1.0926 1.0940 1.0938 9.2167 9.0574 1.0801 1.0802 1.0589 1.0591 1.0537 1.1059 1.1059 1.1122 1.0446 1.0446 1.0641 1.0641 1.0987 1.0987 0.0012 0.0025 0.0028 0.0061 0.0128 0.0208 0.0305 0.0584 0.0902 0.0652 0.0712 0.0492 0.0419 0.0886 0.1518 0.1518 0.1448 0.1120 0.3281 0.3632 0.3869 0.5220 0.5346 0.6353 0.6409 0.2605 0.2626 1.4451 0.3268 0.3304 1.7638 1.0514 1.0737 1.2953 1.3982 0.8725 0.9206 0.6835 0.9614 0.9852 2.0374 2.0690 1.4652 1.4599 1.6536 1.7020 0.8904 0.8961 0.9879 1.2010 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