Gaussian 09 GINC-KIMIK2065 CBGUSER 000209692 EM64L-G09RevD.01 11-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 226.2537999999999 0 1 AuxInfo=1/0/N:15,9,13,14,11,10,12,5,7,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;s10;s11;s12s13;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18924.inp" -scrdir="/scratch/" chk=000209692.chk nprocshared=4 mem=3GB #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 000209692 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 7 7 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 5 8 8 6 6 7 8 6 9 16 10 11 17 18 19 12 20 13 21 14 15 14 22 23 24 25 26 1.8268 1.7785 1.6095 1.2017 1.4484 1.4622 1.3906 1.5213 1.5115 1.1205 1.399 1.4016 1.0995 1.1029 1.1003 1.4045 1.0887 1.3974 1.0876 1.4044 1.4932 1.3972 1.0903 1.0883 1.0998 1.0977 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 1 1 1 6 6 9 3 3 4 4 4 10 1 1 2 5 5 5 17 17 18 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 12 12 12 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 7 8 8 6 9 16 9 16 16 4 5 5 10 11 11 2 4 4 17 18 19 18 19 19 12 20 20 13 21 21 14 15 15 14 22 22 13 23 23 24 25 26 25 26 26 95.348 120.6871 118.1099 121.2026 106.1323 110.0933 108.9214 111.5759 109.0536 110.9193 121.8568 126.7311 111.4093 119.1932 118.8225 121.9815 123.5965 108.996 127.4048 111.7952 111.0533 112.7851 107.037 106.9845 106.8566 118.9084 120.7958 120.2921 118.3534 120.9664 120.6794 119.6879 119.5133 120.7988 120.6929 119.5028 119.8043 120.3744 119.9406 119.685 111.3941 112.91 111.0911 107.0345 107.1084 106.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 9 9 16 16 1 1 1 6 6 6 16 16 16 4 4 11 11 4 4 10 10 7 7 20 20 7 7 21 21 10 10 15 15 10 10 10 14 14 14 11 11 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 5 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 6 9 16 2 4 3 5 3 5 10 11 10 11 1 2 1 2 3 4 3 4 3 4 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 15 14 15 14 22 14 22 13 23 13 23 24 25 26 24 25 26 12 23 12 23 -0.5384 120.354 -117.8221 179.6697 0.2341 -1.4023 179.1685 178.8185 -0.6108 -110.924 68.4777 68.8484 -111.7499 0.1804 -179.2278 -179.5977 0.9941 -178.6876 0.7075 61.3813 -119.2236 -61.4922 117.9029 64.5508 -175.9745 -56.0597 -177.8803 -58.4056 61.5092 -56.0788 63.3959 -176.6893 179.795 -0.9023 0.413 179.7157 -179.5005 0.1783 -0.1163 179.5625 -0.4215 179.5581 -179.7277 0.2518 -0.1717 179.8996 -179.8515 0.2198 0.1452 -179.903 -179.8341 0.1177 58.255 178.7288 -61.0686 -121.7657 -1.2918 118.9108 0.157 -179.795 -179.9145 0.1335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6548 LenP2D= 21217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.74D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00523 0.00642 0.00860 0.01159 0.01389 0.01550 0.01745 0.02038 0.02066 0.02078 0.02084 0.02103 0.02125 0.02142 0.02857 0.04554 0.04621 0.05710 0.05733 0.05908 0.07191 0.07261 0.07978 0.14715 0.15750 0.15895 0.15998 0.16000 0.16000 0.16003 0.16010 0.16025 0.16056 0.16076 0.18045 0.21976 0.22085 0.22444 0.23321 0.24347 0.24767 0.25012 0.25098 0.25423 0.25749 0.26629 0.29483 0.31129 0.31700 0.33303 0.33534 0.33621 0.33660 0.33719 0.33858 0.34055 0.34527 0.34819 0.34992 0.35051 0.35111 0.36703 0.41383 0.41616 0.44025 0.44709 0.45217 0.45626 0.46090 0.48779 0.93780 RFO step: Lambda=-2.46338023D-08. 1 2 0.00130947 0.00000075 0.00000058 0.00000003 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 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 D59 D60 D61 D62 3.59395 3.45194 3.17303 2.36721 2.69419 2.75172 2.66810 2.89670 2.90998 2.08647 2.66229 2.66651 2.08436 2.08718 2.08441 2.67807 2.06982 2.66499 2.06743 2.67950 2.86945 2.67139 2.06939 2.07179 2.08988 2.08474 2.09014 1.61535 2.09059 2.06383 2.12875 1.85280 1.96940 1.86867 1.95189 1.88657 1.92985 2.16460 2.14856 1.96997 2.08575 2.07907 2.11826 2.13756 1.92265 2.22293 1.93252 1.90457 1.93938 1.89675 1.89353 1.89628 2.09889 2.08807 2.09618 2.07040 2.10017 2.11260 2.06561 2.10036 2.11722 2.10047 2.08896 2.09375 2.11269 2.08204 2.08846 1.94371 1.94498 1.93955 1.88159 1.86974 1.88098 0.00924 2.15307 -2.00292 3.11705 -0.01559 0.00636 3.13778 3.14003 -0.01174 -2.00505 1.12154 1.14478 -2.01182 0.01887 -3.11322 -3.13084 0.02026 3.13059 -0.00093 0.97574 -2.15578 -1.15264 1.99902 1.10913 -3.08708 -0.99645 -3.08653 -0.99956 1.09107 -0.98319 1.10378 -3.08878 3.13585 -0.01631 0.00961 3.14063 -3.12857 0.00752 -0.00227 3.13381 -0.00927 3.12917 -3.14024 -0.00180 -0.00514 3.13909 -3.14118 0.00305 0.00193 -3.13938 -3.13648 0.00540 1.00862 3.11045 -1.07452 -2.13622 -0.03439 2.06383 0.00532 -3.13656 -3.13891 0.00239 -0.00004 0.00000 0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00010 0.00009 0.00000 0.00011 -0.00007 0.00017 0.00006 -0.00005 0.00000 0.00002 0.00005 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00007 0.00006 0.00000 0.00005 -0.00008 0.00007 -0.00008 0.00002 0.00005 -0.00005 0.00000 0.00005 0.00002 -0.00007 -0.00001 0.00005 -0.00005 0.00004 0.00003 0.00002 -0.00006 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00010 0.00022 0.00023 -0.00009 -0.00004 0.00001 0.00004 0.00009 0.00011 -0.00109 -0.00102 -0.00117 -0.00110 -0.00003 0.00002 0.00004 0.00009 -0.00010 -0.00013 -0.00022 -0.00024 -0.00023 -0.00026 0.00027 0.00024 0.00024 0.00037 0.00034 0.00034 0.00032 0.00030 0.00029 0.00004 0.00009 -0.00003 0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00007 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00047 -0.00045 -0.00047 -0.00049 -0.00048 -0.00049 0.00004 0.00003 0.00002 0.00001 -0.00019 -0.00003 0.00008 -0.00006 0.00005 -0.00007 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00009 0.00014 0.00003 0.00003 0.00006 -0.00007 -0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00006 -0.00001 -0.00005 -0.00012 0.00005 0.00007 -0.00003 -0.00006 -0.00001 0.00003 0.00002 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00012 0.00006 0.00010 -0.00024 -0.00020 0.00004 0.00001 -0.00012 -0.00015 -0.00037 -0.00062 -0.00020 -0.00046 0.00024 0.00028 0.00008 0.00012 -0.00004 -0.00001 -0.00006 -0.00003 0.00003 0.00006 0.00014 0.00012 0.00015 0.00014 0.00013 0.00015 0.00005 0.00004 0.00006 -0.00004 -0.00010 0.00021 0.00016 0.00002 0.00012 -0.00024 -0.00014 -0.00009 -0.00016 -0.00004 -0.00011 0.00014 0.00008 0.00004 -0.00002 0.00000 0.00002 0.00007 0.00010 -0.00082 -0.00080 -0.00081 -0.00090 -0.00087 -0.00089 -0.00002 -0.00005 0.00004 0.00001 -0.00010 -0.00013 0.00017 -0.00006 0.00016 -0.00013 0.00013 0.00006 -0.00004 0.00001 0.00003 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00016 0.00020 0.00003 0.00009 -0.00002 0.00000 -0.00011 0.00000 0.00000 -0.00001 0.00001 0.00011 0.00001 -0.00012 -0.00013 0.00010 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00006 0.00002 -0.00008 0.00006 0.00001 -0.00007 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00021 0.00029 0.00033 -0.00033 -0.00024 0.00005 0.00005 -0.00003 -0.00003 -0.00146 -0.00164 -0.00137 -0.00155 0.00021 0.00030 0.00012 0.00022 -0.00015 -0.00014 -0.00027 -0.00027 -0.00020 -0.00020 0.00041 0.00037 0.00039 0.00051 0.00047 0.00049 0.00038 0.00033 0.00036 0.00000 -0.00001 0.00018 0.00017 0.00002 0.00006 -0.00017 -0.00012 -0.00009 -0.00018 -0.00008 -0.00018 0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00008 0.00012 -0.00129 -0.00125 -0.00128 -0.00139 -0.00135 -0.00138 0.00002 -0.00001 0.00006 0.00002 3.59385 3.45181 3.17319 2.36715 2.69435 2.75158 2.66823 2.89676 2.90994 2.08649 2.66232 2.66657 2.08437 2.08718 2.08442 2.67807 2.06981 2.66497 2.06743 2.67949 2.86946 2.67140 2.06939 2.07180 2.08987 2.08474 2.09015 1.61537 2.09055 2.06367 2.12894 1.85284 1.96948 1.86865 1.95189 1.88646 1.92985 2.16460 2.14855 1.96998 2.08586 2.07908 2.11814 2.13744 1.92275 2.22296 1.93252 1.90454 1.93939 1.89672 1.89354 1.89630 2.09895 2.08809 2.09609 2.07047 2.10018 2.11253 2.06562 2.10032 2.11724 2.10049 2.08893 2.09376 2.11265 2.08206 2.08848 1.94373 1.94497 1.93952 1.88163 1.86973 1.88098 0.00945 2.15336 -2.00259 3.11671 -0.01583 0.00642 3.13783 3.13999 -0.01178 -2.00651 1.11989 1.14341 -2.01337 0.01907 -3.11292 -3.13072 0.02047 3.13045 -0.00108 0.97547 -2.15605 -1.15284 1.99882 1.10954 -3.08671 -0.99606 -3.08602 -0.99909 1.09156 -0.98281 1.10412 -3.08842 3.13584 -0.01632 0.00979 3.14081 -3.12855 0.00757 -0.00244 3.13369 -0.00936 3.12899 -3.14032 -0.00198 -0.00508 3.13912 -3.14116 0.00304 0.00192 -3.13935 -3.13640 0.00552 1.00732 3.10920 -1.07580 -2.13761 -0.03573 2.06245 0.00535 -3.13657 -3.13886 0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.004886 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.291287e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 7 7 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 5 8 8 6 6 7 8 6 9 16 10 11 17 18 19 12 20 13 21 14 15 14 22 23 24 25 26 1.9018 1.8267 1.6791 1.2527 1.4257 1.4561 1.4119 1.5329 1.5399 1.1041 1.4088 1.4111 1.103 1.1045 1.103 1.4172 1.0953 1.4103 1.094 1.4179 1.5184 1.4136 1.0951 1.0963 1.1059 1.1032 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 7 1 1 1 6 6 9 3 3 4 4 4 10 1 1 2 5 5 5 17 17 18 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 12 12 12 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 7 8 8 6 9 16 9 16 16 4 5 5 10 11 11 2 4 4 17 18 19 18 19 19 12 20 20 13 21 21 14 15 15 14 22 22 13 23 23 24 25 26 25 26 26 92.5529 119.7817 118.2485 121.9681 106.1579 112.8381 107.0668 111.8348 108.0925 110.5723 124.0226 123.1035 112.8712 119.5048 119.1222 121.3672 122.4733 110.1597 127.3647 110.7251 109.1236 111.1182 108.6757 108.4914 108.6487 120.2575 119.6376 120.1022 118.6254 120.3307 121.0431 118.3507 120.3415 121.3076 120.3483 119.6888 119.9628 121.0481 119.2921 119.6598 111.3666 111.4392 111.1279 107.8074 107.1282 107.7725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 9 9 16 16 1 1 1 6 6 6 16 16 16 4 4 11 11 4 4 10 10 7 7 20 20 7 7 21 21 10 10 15 15 10 10 10 14 14 14 11 11 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 5 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 6 9 16 2 4 3 5 3 5 10 11 10 11 1 2 1 2 3 4 3 4 3 4 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 15 14 15 14 22 14 22 13 23 13 23 24 25 26 24 25 26 12 23 12 0.5292 123.3617 -114.7587 178.5936 -0.8934 0.3646 179.7815 179.9102 -0.6728 -114.8808 64.2593 65.591 -115.2689 1.0811 -178.3745 -179.3838 1.1607 179.3696 -0.0534 55.9059 -123.5172 -66.0414 114.5355 63.5486 -176.8765 -57.0925 -176.8452 -57.2703 62.5137 -56.3328 63.2421 -176.9739 179.6708 -0.9347 0.5506 179.945 -179.2536 0.4307 -0.1301 179.5542 -0.5309 179.2884 -179.9226 -0.1032 -0.2945 179.8566 -179.9764 0.1746 0.1105 -179.873 -179.707 0.3095 57.7894 178.2157 -61.5653 -122.3966 -1.9703 118.2486 0.305 -179.7115 -179.8465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,11,10,12,5,7,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;s10;s11;s12s13;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.986883 0.000000 3.864718 5.000109 0.000000 2.589749 2.691345 2.319369 0.000000 1.826844 4.247903 2.438265 2.453740 0.000000 2.682542 3.979980 1.201732 1.448422 1.521274 0.000000 4.004332 3.125964 2.838930 1.462164 3.835436 2.529333 0.000000 1.778499 1.609510 3.541993 1.390581 2.665720 2.435084 2.485631 0.000000 2.742100 5.246255 3.069670 3.526316 1.511465 2.507967 4.796608 3.741705 0.000000 4.753848 3.404114 3.786677 2.467926 4.748342 3.527840 1.399013 3.172687 5.425463 0.000000 4.905595 4.035839 3.179697 2.465423 4.563364 3.196030 1.401579 3.489232 5.680200 2.449234 0.000000 6.123365 4.469650 4.775804 3.751011 6.066831 4.741835 2.414444 4.481596 6.745972 1.404491 2.820605 0.000000 6.232500 4.959001 4.301363 3.738649 5.913755 4.490564 2.403626 4.701152 6.940423 2.806529 1.397397 2.430799 0.000000 6.748772 5.142577 4.982420 4.238512 6.552748 5.126389 2.776372 5.104174 7.402179 2.428739 2.428570 1.404403 1.397169 0.000000 7.140313 5.320674 5.997492 4.971288 7.188189 5.949929 3.781945 5.537437 7.676015 2.503694 4.313788 1.493197 3.802404 2.519815 0.000000 2.433172 4.926414 2.804565 3.180040 1.120469 2.163938 4.486183 3.400214 2.179301 5.574835 4.933254 6.826044 6.306523 7.130628 8.048775 0.000000 2.994851 5.788659 4.089059 4.413345 2.174255 3.475045 5.765261 4.374154 1.099469 6.405440 6.640590 7.756694 7.940437 8.431018 8.663862 2.515219 0.000000 3.735416 6.097281 2.870158 4.024917 2.167601 2.760703 5.121983 4.540174 1.102866 5.764628 5.864594 6.983773 7.054794 7.546901 7.924818 2.552551 1.770786 0.000000 2.934161 5.025024 3.403742 3.519760 2.187070 2.810031 4.673965 3.668137 1.100288 5.023866 5.754792 6.344718 6.923470 7.178750 7.101648 3.115915 1.768113 1.769380 0.000000 4.525306 3.275927 4.117474 2.691345 4.682426 3.696809 2.168397 3.097163 5.135894 1.088656 3.434305 2.168007 3.895163 3.418196 2.713124 5.647575 6.056757 5.570956 4.544597 0.000000 4.807055 4.371723 3.071354 2.688756 4.344508 3.115192 2.171601 3.655053 5.599671 3.434047 1.087568 3.908163 2.164807 3.416233 5.401344 4.468572 6.487959 5.748203 5.879000 4.331810 0.000000 7.032258 5.824641 4.938351 4.616819 6.640024 5.238362 3.394437 5.573126 7.728718 3.896776 2.154518 3.416705 1.090259 2.157545 4.675745 6.888302 8.712129 7.776622 7.812084 4.985417 2.489265 0.000000 7.830777 6.098473 5.966484 5.326813 7.629446 6.186913 3.864680 6.168508 8.454145 3.415548 3.410223 2.163908 2.154669 1.088324 2.733313 8.190198 9.494082 8.556780 8.210140 4.319207 4.309778 2.478043 0.000000 7.251513 5.779915 5.934743 5.169362 7.159564 5.962743 4.135667 5.801984 7.434412 2.813239 4.825548 2.153453 4.456413 3.261112 1.099819 8.080653 8.425412 7.608045 6.769992 2.749693 5.892060 5.358872 3.514240 0.000000 8.146053 6.235511 6.777205 5.882990 8.142985 6.835827 4.583982 6.503965 8.669155 3.436872 4.850055 2.170440 4.041069 2.646939 1.097727 8.951817 9.679447 8.859518 8.130790 3.786723 5.918958 4.722191 2.398650 1.766906 0.000000 7.091033 4.974684 6.551488 5.183697 7.408649 6.311917 4.139696 5.475313 7.909212 2.827824 4.817495 2.150370 4.439649 3.242135 1.100711 8.312309 8.825637 8.293680 7.274030 2.777236 5.884494 5.337378 3.486809 1.770148 1.767147 0.000000 0.8238318 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11521 -88.05506 -18.78090 -14.07594 -10.03890 -10.00865 -9.96777 -9.95911 -9.92220 -9.91467 -9.91435 -9.91386 -9.91232 -9.90928 -9.89375 -7.71920 -7.65987 -5.74189 -5.73671 -5.72881 -5.68241 -5.67712 -5.66981 -1.02129 -0.92212 -0.80790 -0.78056 -0.74704 -0.71369 -0.69459 -0.67065 -0.63259 -0.61363 -0.58300 -0.56711 -0.54918 -0.50770 -0.47098 -0.45982 -0.44519 -0.43614 -0.41832 -0.40333 -0.39573 -0.38316 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2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 0.74108 1.22728 0.97846 1.00688 1.08818 0.84958 1.79322 1.79615 1.80676 0.21105 0.21091 0.20923 0.64097 0.67646 0.81071 0.37235 0.45440 0.77263 0.74102 1.22738 0.97720 1.00873 1.07485 0.84190 1.80486 1.79685 1.79613 0.21006 0.21194 0.21213 0.78097 0.66995 0.65725 0.68333 0.48039 0.61824 1.13246 0.85918 0.97758 0.83219 1.29502 1.08527 1.02796 0.38345 0.22603 0.32105 1.15924 0.83091 0.82423 0.73974 0.97116 1.00370 1.10027 0.17371 0.08179 0.36107 1.17427 0.81404 0.71309 0.76876 0.89981 0.84809 0.90722 0.13441 0.14590 0.18291 1.17453 0.81395 0.79525 0.20179 0.89445 0.84360 0.75941 0.06629 0.05684 0.12124 1.17436 0.81402 0.76300 0.31384 0.77791 0.90908 0.89158 -0.15241 0.01023 -0.01047 1.17446 0.81407 0.78513 0.63180 0.90233 0.88526 0.80232 0.21872 0.18371 0.26297 1.17421 0.81435 0.72628 0.66731 0.92030 0.94710 0.85741 0.19486 0.23608 0.10790 1.17434 0.81394 0.75271 0.54432 0.92409 0.86887 0.84275 0.09564 0.23595 0.21455 1.17435 0.81403 0.75486 0.53509 0.93169 0.85747 0.84267 0.09304 0.16541 0.19862 1.17439 0.81402 0.76134 0.35511 0.91420 0.84747 0.83092 -0.22430 -0.01043 0.03520 1.17438 0.81410 0.75711 0.50914 0.91867 0.86220 0.84126 -0.02648 0.17819 0.16404 1.17438 0.81403 0.75393 0.55076 0.94024 0.84969 0.83555 0.20492 0.15409 0.17153 1.17415 0.81430 0.72398 0.72869 0.91785 0.92071 0.91392 0.21714 0.21276 0.19990 0.49895 0.19023 0.51016 0.24536 0.50708 0.24230 0.50828 0.25120 0.51573 0.21885 0.51608 0.23350 0.51798 0.24974 0.51926 0.23851 0.51032 0.25588 0.51342 0.25964 0.50923 0.25183 0.0439 -1.2812 1.5138 1.9836 -83.5794 -111.7253 -102.7625 3.6755 -1.4516 11.5791 15.7763 -12.3696 -3.4067 3.6755 -1.4516 11.5791 74.5960 -60.4819 95.8095 45.0768 -42.1032 43.9560 27.9788 -30.2052 26.6852 1.1364 -3386.0489 -1206.3547 -755.6405 132.9837 -121.3080 99.1722 169.6989 -106.3952 145.0560 -822.3800 -751.5007 -315.7099 84.3134 -48.5328 38.0565 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 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,11,10,12,5,7,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;s10;s11;s12s13;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074039 0.000000 3.976617 5.130067 0.000000 2.666074 2.773141 2.366510 0.000000 1.901836 4.348568 2.452814 2.465985 0.000000 2.754851 4.044051 1.252675 1.425704 1.532866 0.000000 4.075823 3.203512 2.858788 1.456145 3.833465 2.493052 0.000000 1.826687 1.679093 3.608132 1.411898 2.695041 2.435474 2.508152 0.000000 2.874306 5.443269 3.040640 3.593973 1.539896 2.544959 4.842722 3.854032 0.000000 4.822862 3.426059 3.849040 2.475037 4.782223 3.532720 1.408824 3.181164 5.534267 0.000000 4.999400 4.161733 3.140564 2.472123 4.542426 3.139117 1.411059 3.545287 5.672462 2.458738 0.000000 6.212090 4.507630 4.838261 3.777970 6.110592 4.757928 2.450556 4.514697 6.849953 1.417171 2.857493 0.000000 6.337312 5.080613 4.273064 3.756799 5.908031 4.453140 2.426229 4.764648 6.946374 2.820224 1.410252 2.465060 0.000000 6.844415 5.219823 4.994291 4.256685 6.568106 5.111690 2.800581 5.150391 7.451359 2.434614 2.449843 1.417931 1.413641 0.000000 7.236476 5.334285 6.104147 5.021434 7.267273 6.004402 3.842289 5.576989 7.833399 2.547182 4.375904 1.518447 3.861708 2.560039 0.000000 2.463453 4.964314 2.803801 3.142666 1.104115 2.149405 4.432151 3.373563 2.187516 5.558090 4.856943 6.820801 6.245396 7.093737 8.081344 0.000000 3.105767 5.988064 4.058742 4.475103 2.188613 3.503137 5.810249 4.482068 1.102996 6.516000 6.632939 7.865415 7.947995 8.484336 8.828796 2.514857 0.000000 3.844836 6.250576 2.772460 4.042415 2.169230 2.760079 5.110154 4.608478 1.104487 5.839994 5.766974 7.047086 6.969648 7.528227 8.062868 2.535538 1.793512 0.000000 3.054398 5.246025 3.366228 3.595309 2.193601 2.831804 4.737517 3.794710 1.103023 5.154649 5.767725 6.467975 6.951972 7.248753 7.279408 3.107810 1.790251 1.793231 0.000000 4.561455 3.235718 4.201715 2.686239 4.723177 3.713288 2.170396 3.066841 5.281525 1.095301 3.443964 2.182906 3.915399 3.433470 2.757543 5.640985 6.203861 5.709652 4.718383 0.000000 4.898474 4.519907 2.989364 2.692245 4.295539 3.034226 2.178797 3.717884 5.542148 3.447245 1.094036 3.951475 2.185631 3.447147 5.469864 4.362133 6.427705 5.582850 5.845036 4.341230 0.000000 7.146827 5.967433 4.889853 4.640671 6.627286 5.197038 3.421321 5.649867 7.709257 3.915279 2.172043 3.453537 1.095074 2.178042 4.736791 6.819817 8.692745 7.650202 7.816961 5.010469 2.516844 0.000000 7.934415 6.178156 5.981490 5.353021 7.651582 6.180319 3.896914 6.222664 8.506665 3.428917 3.439415 2.175698 2.175828 1.096346 2.764508 8.160235 9.551613 8.539448 8.284088 4.342507 4.350051 2.503092 0.000000 7.333301 5.772697 6.062669 5.218762 7.244368 6.033413 4.196152 5.826588 7.594975 2.858122 4.890217 2.179993 4.520295 3.306239 1.105918 8.132720 8.592543 7.774273 6.938444 2.792905 5.962745 5.425985 3.554058 0.000000 8.240926 6.259817 6.852848 5.920800 8.204199 6.869344 4.628789 6.543464 8.800472 3.466657 4.891514 2.178832 4.076232 2.665162 1.103197 8.963902 9.820323 8.960910 8.284747 3.827997 5.968054 4.758394 2.407686 1.785028 0.000000 7.189774 4.969362 6.671299 5.240120 7.504132 6.374629 4.202888 5.517155 8.110433 2.879477 4.879724 2.177104 4.497461 3.280019 1.106054 8.350136 9.037316 8.476913 7.510171 2.836105 5.952209 5.396294 3.515718 1.779579 1.784740 0.000000 0.7864809 0.3276271 0.2726461 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6522 LenP2D= 21092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.10D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1350.68523976085 -1350.51725295179 0.167986809055 -1350.85916409116 -0.341911139364 -1350.89979762756 -0.040633536408 -1350.98094953542 -0.081151907851 -1350.98595974103 -0.005010205610 -1350.98696339040 -0.001003649379 -1350.98717181485 -0.000208424444 -1350.98718311234 -0.000011297488 -1350.98718443110 -0.000001318765 -1350.98719400313 -0.000009572027 -1350.98719402100 -0.000000017875 -1350.98719404327 -0.000000022264 -1350.98719429007 -0.000000246801 -1350.98719431901 -0.000000028945 -1350.98719431990 -0.000000000889 -1350.98719431995 -0.000000000051 -1350.98719431995 -0.000000000002 -1350.98719431994 0.000000000014 -1350.98719432 19 1.346996506930e+03 -5.547177799470e+03 1.667543535744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72711399e-02 -5.04047192e-01 5.95568663e-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 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024943857 0.025047377 -0.015232788 0.027433430 0.043742163 -0.023074382 0.015376422 -0.065591873 0.031127428 0.005368768 -0.010973182 0.006550289 -0.004648671 -0.016890682 -0.005493814 -0.000182939 0.057640912 -0.032373311 -0.017827129 0.000119561 0.000340783 -0.012281135 -0.030199041 0.015146036 -0.009793728 -0.005924713 0.019709444 -0.001401756 -0.001891187 -0.001683387 -0.004104601 -0.001433050 -0.001565237 0.003908580 0.002201748 0.003170707 0.003481961 -0.009416661 -0.007742553 0.003334784 -0.000209306 0.000281862 0.007267338 0.007646937 0.007462326 0.006206454 0.005107468 0.006250533 -0.002493863 0.001018699 -0.002212881 0.000549794 -0.002846192 -0.000874738 0.003074329 0.002455488 -0.001032191 -0.002469021 0.002545055 0.002000474 -0.003528620 -0.001524424 -0.002239736 0.001324976 -0.002608971 -0.002074924 0.005010441 -0.000160205 0.000856768 -0.001457848 0.000487885 0.004088209 0.003178486 -0.002245790 -0.001253239 -0.000382595 0.003901984 -0.000131678 0.065591873 0.015141952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1351.00115100373 -1351.00116378276 -0.000012779039 -1351.00116324660 0.000000536165 -1351.00116387341 -0.000000626809 -1351.00116389647 -0.000000023060 -1351.00116390097 -0.000000004506 -1351.00116390140 -0.000000000430 -1351.00116390142 -0.000000000018 -1351.00116390145 -0.000000000023 -1351.00116390 9 1.346135492292e+03 -5.511844834080e+03 1.650378180419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.122696 -88.063093 -18.778460 -14.088219 -10.040447 -10.021001 -9.972227 -9.963040 -9.927651 -9.919256 -9.917835 -9.916985 -9.916709 -9.914269 -9.898829 -7.723955 -7.665018 -5.746657 -5.742207 -5.733808 -5.688243 -5.682461 -5.675130 -0.994285 -0.918232 -0.799506 -0.770431 -0.734856 -0.709573 -0.691766 -0.665130 -0.631518 -0.612753 -0.584090 -0.568705 -0.548757 -0.504431 -0.466529 -0.453321 -0.445030 -0.432560 -0.412443 -0.399616 -0.393313 -0.381002 -0.379232 -0.377000 -0.366349 -0.354187 -0.346582 -0.343201 -0.336178 -0.327998 -0.324487 -0.317425 -0.313098 -0.254941 -0.244843 -0.233430 -0.226263 -0.219416 -0.197321 -0.102935 -0.062868 -0.046518 -0.040307 -0.027374 0.005685 0.068695 0.073478 0.083686 0.091875 0.095131 0.100682 0.124162 0.130810 0.138461 0.141383 0.141799 0.150780 0.157725 0.160888 0.162812 0.166927 0.175613 0.197106 0.202969 0.223870 0.234448 0.239150 0.243876 0.245789 0.261482 0.265767 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15.955160 15.955960 18.392315 18.391296 17.453594 17.459625 17.472096 17.450191 17.462076 17.470614 2.451888 2.116221 1.570422 1.679404 1.932299 1.600703 1.639682 2.014477 1.478601 1.982671 1.773274 1.568423 1.484984 1.473175 1.244810 1.302023 1.518561 1.313546 1.487993 1.839280 1.650803 1.270004 1.274860 1.284804 1.313418 1.287029 1.274694 1.847552 1.730462 1.503559 1.092655 1.623146 1.408963 1.705259 2.229692 1.546141 1.329867 1.873559 1.928500 2.015827 1.699456 1.426241 2.085630 1.998216 2.524019 1.952623 1.632265 1.612951 1.390980 1.141583 1.319995 1.289789 1.579636 1.202278 1.441839 1.129030 1.328647 1.228302 1.340671 1.384530 1.589489 0.904692 1.425508 1.118200 1.204763 1.218555 1.639112 1.581664 1.628569 1.663180 1.474668 1.314769 1.471127 1.870586 1.916199 1.567947 1.712682 1.359656 1.918278 1.931717 2.190656 1.810400 1.992996 1.675450 2.203552 1.914156 1.849513 2.176268 2.137150 2.303991 1.844432 2.185186 2.202004 1.669223 2.564689 1.959667 2.055954 2.278259 2.276918 2.565281 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 0.74112 1.22723 0.97920 1.00663 1.09364 0.86420 1.79184 1.79529 1.80674 0.21157 0.21128 0.20946 0.61825 0.66121 0.80692 0.38581 0.47898 0.80194 0.74106 1.22733 0.97787 1.00853 1.08080 0.85539 1.80424 1.79558 1.79570 0.21026 0.21210 0.21237 0.77109 0.65349 0.64811 0.70525 0.50516 0.64139 1.13255 0.85911 0.98019 0.85818 1.30020 1.04996 1.01801 0.40569 0.24174 0.33793 1.15925 0.83092 0.82534 0.74151 0.97779 0.99616 1.09959 0.14723 0.06961 0.36195 1.17437 0.81402 0.71447 0.77957 0.88937 0.81244 0.90567 0.12430 0.14934 0.19294 1.17457 0.81400 0.79449 0.22271 0.88719 0.83514 0.74964 0.07152 0.05008 0.12851 1.17436 0.81405 0.76192 0.31693 0.77709 0.91219 0.88621 -0.15295 -0.00536 0.00975 1.17462 0.81408 0.77805 0.67663 0.87411 0.85678 0.77364 0.21144 0.17628 0.26439 1.17424 0.81437 0.72711 0.67855 0.91377 0.94674 0.84817 0.18933 0.22398 0.11219 1.17437 0.81396 0.75254 0.55699 0.91774 0.87170 0.83074 0.08940 0.23645 0.21340 1.17438 0.81404 0.75489 0.54624 0.92697 0.85880 0.83070 0.08718 0.15708 0.20190 1.17443 0.81405 0.75975 0.38272 0.90427 0.84808 0.81775 -0.20860 -0.02368 0.05427 1.17441 0.81413 0.75642 0.52208 0.90956 0.86718 0.82969 -0.01863 0.17335 0.17165 1.17441 0.81406 0.75385 0.56342 0.93366 0.85007 0.82218 0.20053 0.14129 0.17565 1.17419 0.81432 0.72310 0.73543 0.90948 0.91501 0.90926 0.21229 0.21234 0.20276 0.50556 0.18573 0.50890 0.25414 0.50491 0.24134 0.50740 0.25524 0.51295 0.22657 0.51325 0.23967 0.51522 0.25440 0.51586 0.24867 0.50778 0.25914 0.51105 0.26454 0.50694 0.25415 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 S S O N C C C C C C C C C C C H H H H H H H H H H H 0.308683 0.154297 -0.183545 -0.209355 -0.556508 0.272148 0.505798 -0.600031 -0.628469 -0.457274 -0.352182 0.476967 -0.199835 -0.429127 -0.808183 0.308712 0.236963 0.253755 0.237358 0.260479 0.247086 0.230387 0.235470 0.233085 0.224408 0.238911 0.00000 2.74968820e-02 -4.64961125e-01 5.20010965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0699 -1.1818 1.3217 1.7744 -83.1089 -112.1464 -103.3566 3.3547 -0.7662 11.4589 16.4284 -12.6091 -3.8193 3.3547 -0.7662 11.4589 73.8138 -73.4736 93.6854 47.5746 -45.0894 42.7535 27.3238 -33.3414 25.7833 2.0442 -3434.6385 -1314.6299 -735.3841 138.8736 -113.1182 106.7626 185.3358 -104.4079 159.5119 -848.4343 -761.7931 -329.6113 86.3191 -50.3494 43.0424 0 -1351.0011639 8.196E-9 1.916E-5 12.2141176,-9.3745594,-2.8395582,2.4941571,-0.5696235,8.5194397 C01 [X(C11H11N1O1S2)] 0.0274969 -0.4649611 0.520011 @ 0.000006341 -0.000022205 0.000002487 0.000017985 0.000034727 -0.000032310 -0.000009225 0.000041235 -0.000016488 0.000062226 0.000027115 -0.000019418 -0.000003663 0.000050633 -0.000027079 -0.000013557 -0.000056577 0.000023255 -0.000047410 0.000011704 -0.000002627 -0.000030420 -0.000056603 0.000045445 -0.000003667 -0.000000061 0.000018829 0.000017255 -0.000012974 0.000006056 0.000018593 -0.000014942 0.000012427 -0.000006320 -0.000005195 0.000000748 -0.000008742 0.000001966 0.000002300 0.000002232 0.000003205 -0.000001354 0.000002688 -0.000000205 0.000007730 -0.000000938 -0.000003549 -0.000002103 0.000001897 0.000005818 -0.000007468 0.000000425 0.000007695 -0.000008479 -0.000001654 0.000008412 -0.000008537 0.000003129 -0.000001097 -0.000000016 0.000001281 -0.000003999 0.000003145 -0.000002477 -0.000004620 0.000006519 -0.000001991 -0.000005816 0.000005292 -0.000004674 0.000005599 -0.000006285 -0.000004346 -0.000006197 0.000004892 0.000005034 -0.000004071 -0.000006963 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,11,10,12,5,7,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;s10;s11;s12s13;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000209692 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.2537999999999 0 1 AuxInfo=1/0/N:15,9,13,14,11,10,12,5,7,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;s10;s11;s12s13;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19505.inp" -scrdir="/scratch/" chk=000209692-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 000209692 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000146 0.000042 0.099604 0.024304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.980761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.3299600792 188 428 188 62 62 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 26 26 26 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 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,11,10,12,5,7,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;s10;s11;s12s13;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074038 0.000000 3.976617 5.130067 0.000000 2.666074 2.773141 2.366510 0.000000 1.901837 4.348568 2.452814 2.465984 0.000000 2.754851 4.044050 1.252675 1.425704 1.532866 0.000000 4.075824 3.203513 2.858787 1.456146 3.833465 2.493052 0.000000 1.826687 1.679093 3.608132 1.411898 2.695042 2.435474 2.508152 0.000000 2.874307 5.443270 3.040640 3.593973 1.539896 2.544959 4.842723 3.854033 0.000000 4.822863 3.426060 3.849040 2.475038 4.782223 3.532720 1.408824 3.181165 5.534268 0.000000 4.999401 4.161733 3.140565 2.472124 4.542426 3.139117 1.411059 3.545287 5.672463 2.458738 0.000000 6.212090 4.507630 4.838261 3.777970 6.110591 4.757928 2.450556 4.514697 6.849953 1.417171 2.857493 0.000000 6.337312 5.080614 4.273064 3.756799 5.908031 4.453140 2.426230 4.764648 6.946375 2.820224 1.410252 2.465060 0.000000 6.844416 5.219824 4.994291 4.256685 6.568106 5.111691 2.800582 5.150391 7.451359 2.434613 2.449843 1.417931 1.413641 0.000000 7.236476 5.334285 6.104147 5.021434 7.267273 6.004402 3.842289 5.576989 7.833400 2.547181 4.375905 1.518447 3.861708 2.560039 0.000000 2.463453 4.964313 2.803800 3.142666 1.104115 2.149405 4.432151 3.373562 2.187517 5.558089 4.856943 6.820801 6.245396 7.093737 8.081344 0.000000 3.105767 5.988064 4.058741 4.475102 2.188613 3.503137 5.810249 4.482069 1.102995 6.516001 6.632939 7.865415 7.947995 8.484336 8.828796 2.514857 0.000000 3.844836 6.250576 2.772460 4.042415 2.169230 2.760079 5.110154 4.608478 1.104487 5.839994 5.766975 7.047086 6.969649 7.528227 8.062868 2.535539 1.793511 0.000000 3.054398 5.246025 3.366228 3.595310 2.193601 2.831804 4.737518 3.794711 1.103024 5.154649 5.767726 6.467975 6.951973 7.248754 7.279409 3.107811 1.790251 1.793231 0.000000 4.561455 3.235718 4.201714 2.686238 4.723177 3.713287 2.170396 3.066840 5.281525 1.095301 3.443964 2.182906 3.915399 3.433470 2.757543 5.640984 6.203861 5.709651 4.718383 0.000000 4.898474 4.519908 2.989364 2.692246 4.295539 3.034226 2.178797 3.717884 5.542149 3.447245 1.094035 3.951475 2.185630 3.447147 5.469864 4.362133 6.427705 5.582850 5.845037 4.341230 0.000000 7.146827 5.967433 4.889853 4.640671 6.627286 5.197038 3.421321 5.649867 7.709257 3.915279 2.172043 3.453538 1.095074 2.178042 4.736792 6.819817 8.692745 7.650202 7.816962 5.010470 2.516843 0.000000 7.934415 6.178156 5.981490 5.353021 7.651582 6.180319 3.896915 6.222664 8.506666 3.428917 3.439415 2.175699 2.175828 1.096346 2.764508 8.160235 9.551613 8.539448 8.284088 4.342507 4.350051 2.503092 0.000000 7.333301 5.772697 6.062668 5.218761 7.244367 6.033413 4.196152 5.826587 7.594976 2.858122 4.890217 2.179993 4.520294 3.306238 1.105917 8.132720 8.592543 7.774273 6.938444 2.792905 5.962745 5.425985 3.554057 0.000000 8.240927 6.259817 6.852848 5.920801 8.204199 6.869344 4.628790 6.543464 8.800473 3.466657 4.891514 2.178832 4.076232 2.665162 1.103197 8.963902 9.820324 8.960910 8.284748 3.827998 5.968054 4.758394 2.407686 1.785028 0.000000 7.189774 4.969363 6.671299 5.240121 7.504132 6.374629 4.202889 5.517155 8.110434 2.879477 4.879724 2.177104 4.497461 3.280018 1.106054 8.350136 9.037316 8.476913 7.510171 2.836106 5.952209 5.396294 3.515718 1.779579 1.784740 0.000000 C11H11NOS2 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 0 226.2537999999999 AuxInfo=1/0/N:15,9,13,14,11,10,12,5,7,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCC3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s3s4s5;s4;s1s2s4;s5;s7;s7;s10;s11;s12s13;s12;s5;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7864808 0.3276271 0.2726461 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= 7260 NPrTT= 35857 LenC2= 6522 LenP2D= 21092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.10D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1350.69067518527 -1350.14454258679 0.546132598482 -1350.71780679400 -0.573264207209 -1350.96753537345 -0.249728579460 -1350.96526741152 0.002267961938 -1350.99862459481 -0.033357183298 -1351.00062690874 -0.002002313926 -1351.00103925125 -0.000412342511 -1351.00108736494 -0.000048113685 -1351.00109618782 -0.000008822884 -1351.00109864640 -0.000002458575 -1351.00113239252 -0.000033746125 -1351.00113263425 -0.000000241731 -1351.00113237072 0.000000263528 -1351.00113273136 -0.000000360641 -1351.00113274373 -0.000000012361 -1351.00113274421 -0.000000000483 -1351.00113274441 -0.000000000206 -1351.00113274445 -0.000000000035 -1351.00113274443 0.000000000023 -1351.00113274 20 1.346135602509e+03 -5.511845331723e+03 1.650378636391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207675. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 4.68D+02 1.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 1.74D+02 2.97D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 1.70D+00 2.45D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 1.27D-03 3.34D-03. 61 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.51D-07 5.21D-05. 11 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 2.20D-11 5.26D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 4.92D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.536 12.322 164.025 -3.393 7.231 114.867 377.311 50.430 400.644 -9.245 20.099 209.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.800S 2017-11-11T23:08:53.000+01:00 -88.12268 -88.06307 -18.77845 -14.08822 -10.04044 -10.02100 -9.97222 -9.96304 -9.92765 -9.91926 -9.91784 -9.91699 -9.91671 -9.91427 -9.89883 -7.72394 -7.66500 -5.74664 -5.74219 -5.73379 -5.68823 -5.68244 -5.67511 -0.99428 -0.91823 -0.79951 -0.77043 -0.73485 -0.70957 -0.69176 -0.66512 -0.63152 -0.61275 -0.58409 -0.56870 -0.54876 -0.50443 -0.46653 -0.45332 -0.44503 -0.43256 -0.41244 -0.39961 -0.39331 -0.38100 -0.37923 -0.37700 -0.36635 -0.35418 -0.34658 -0.34320 -0.33617 -0.32800 -0.32449 -0.31742 -0.31310 -0.25494 -0.24484 -0.23343 -0.22626 -0.21941 -0.19730 -0.10293 -0.06286 -0.04652 -0.04031 -0.02737 0.00569 0.06870 0.07348 0.08368 0.09187 0.09513 0.10068 0.12417 0.13082 0.13847 0.14139 0.14181 0.15078 0.15773 0.16089 0.16281 0.16693 0.17563 0.19711 0.20297 0.22387 0.23446 0.23916 0.24388 0.24580 0.26148 0.26577 0.27604 0.28695 0.29287 0.29824 0.31132 0.31816 0.32728 0.33655 0.34937 0.35466 0.36146 0.36899 0.38146 0.38405 0.39332 0.39894 0.40142 0.40852 0.42213 0.42709 0.44284 0.45838 0.46239 0.48303 0.49494 0.50045 0.51601 0.51857 0.54306 0.55333 0.57697 0.59620 0.60638 0.61675 0.63334 0.63541 0.65230 0.66305 0.68368 0.71135 0.72917 0.74647 0.76843 0.80771 0.82180 0.82781 0.84365 0.88548 0.90641 0.91623 0.93322 0.94315 0.95663 0.98696 0.99778 1.02892 1.03849 1.05009 1.06255 1.08288 1.08992 1.10148 1.14846 1.17614 1.24237 1.25346 1.26793 1.32806 1.43576 1.47201 1.68149 5.09702 5.10042 5.12213 5.16418 5.18739 5.21253 7.32991 7.47409 22.29785 22.39768 22.40315 22.52772 22.54887 22.55413 22.61004 22.61906 22.65159 22.68110 22.77287 31.48635 41.53018 191.56258 191.73398 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 S S O N C C C C C C C C C C C H H H H H H H H H H H 0.308638 0.154339 -0.183611 -0.209567 -0.556463 0.272354 0.505788 -0.600013 -0.628528 -0.457200 -0.352264 0.476959 -0.199777 -0.429134 -0.808127 0.308694 0.236973 0.253757 0.237367 0.260483 0.247111 0.230362 0.235473 0.233081 0.224403 0.238901 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 N C C C C C C C C C C C 0.308638 0.154339 -0.183611 -0.209567 -0.247770 0.272354 0.505788 -0.600013 0.099569 -0.196717 -0.105153 0.476959 0.030585 -0.193661 -0.111742 0.00000 8.00795510e-02 -6.09588726e-01 3.30558809e-01 2.06536408e+02 1.23216281e+01 1.64025069e+02 -3.39342316e+00 7.23138222e+00 1.14866968e+02 -7.4640 -0.0022 -0.0017 0.0016 5.5331 9.7000 25.6484 40.6727 46.7759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3629 40.6315 46.7581 62.9884 72.3996 118.6588 202.2053 210.4014 223.1871 239.0207 257.7031 303.6591 309.9067 335.8894 398.5738 431.2757 437.5591 482.2277 500.5169 515.1536 535.4009 576.2900 636.6045 683.2360 697.9415 710.2386 740.2078 787.3572 848.3874 889.0840 911.1443 925.0741 981.8770 989.0445 996.1956 1007.0247 1011.0722 1050.5359 1066.6053 1074.3054 1098.6202 1148.6606 1180.6081 1198.6406 1219.1815 1232.8064 1276.2367 1301.5174 1307.2921 1382.2613 1390.5818 1399.4844 1433.3147 1466.3510 1470.5550 1473.2365 1474.2700 1484.6108 1598.3096 1620.4940 1638.2499 2980.2908 2997.8549 3043.9465 3059.6973 3088.8152 3099.8257 3109.4307 3129.1119 3146.9283 3150.3415 3171.2228 3.9515 1.0490 4.7955 6.9500 6.5446 6.5279 4.6339 3.4516 1.0728 3.7794 5.0692 3.8935 6.2311 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