Gaussian 09 GINC-KIMIK2031 CBGUSER 000242409 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.6237999999999 0 1 AuxInfo=1/0/N:14,6,12,13,8,9,10,5,11,7,1,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:27ClSO1O1CCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s7;s7;s1s6;;s8s11;s9s11;s11;s5;s5;s6;s6;s8;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26916.inp" -scrdir="/scratch/" chk=000242409.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242409 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 35 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 2 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 10 3 4 5 7 6 15 16 10 17 18 8 9 12 19 13 20 21 22 12 13 14 23 24 25 26 27 1.7977 1.4566 1.4539 1.7722 1.73 1.5237 1.1115 1.1103 1.5222 1.1179 1.1119 1.3986 1.3987 1.3947 1.0961 1.3948 1.096 1.1059 1.1064 1.4063 1.4061 1.4917 1.0882 1.0883 1.0989 1.102 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 5 2 2 2 6 6 15 5 5 5 10 10 17 2 2 8 7 7 12 7 7 13 1 1 1 6 6 21 12 12 13 8 8 11 9 9 11 11 11 11 25 25 26 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 5 7 5 7 7 6 15 16 15 16 16 10 17 18 17 18 18 8 9 9 12 19 19 13 20 20 6 21 22 21 22 22 13 14 14 11 23 23 11 24 24 25 26 27 26 27 27 119.4857 107.7954 108.594 106.6184 108.8632 104.4642 111.2274 109.9748 112.0437 110.3187 110.0933 102.8882 112.2993 109.9853 110.3038 108.876 109.5399 105.6085 120.1129 120.0885 119.7765 120.3099 119.98 119.7052 120.3017 120.0373 119.657 109.6129 107.1594 107.0594 112.5251 111.7633 108.4722 119.5214 120.1561 120.3149 120.0302 119.9322 120.0352 120.037 119.8922 120.0686 112.7019 110.5968 112.4716 106.8944 106.922 106.9075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 9 9 2 2 8 8 7 7 19 19 7 7 20 20 13 13 14 14 12 12 14 14 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 8 9 8 9 8 9 10 17 18 10 17 18 10 17 18 1 21 22 1 21 22 1 21 22 12 19 12 19 13 20 13 20 11 23 11 23 11 24 11 24 8 23 8 23 9 24 9 24 25 26 27 25 26 27 -31.8859 90.6306 -155.5899 -161.3262 -38.8097 74.9698 83.4955 -153.9881 -40.2085 21.2149 -157.0746 152.7998 -25.4897 -93.6062 88.1043 173.4336 52.0188 -64.0742 51.1158 -70.299 173.6081 -61.759 176.8262 60.7332 67.1401 -51.9938 -174.3316 -170.8123 70.0538 -52.2839 -55.7833 -174.9172 62.7451 179.9859 -0.8153 -1.7192 177.4796 179.9951 0.7283 1.6998 -177.5671 0.6722 -179.897 -178.5287 0.9021 -0.6336 179.8994 178.636 -0.831 0.3967 -179.0335 179.3961 -0.0341 -0.4159 179.0502 -179.4137 0.0524 154.5668 -85.8461 33.6039 -26.4418 93.1453 -147.4047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6323 LenP2D= 20305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.25D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00445 0.00593 0.00876 0.01286 0.01560 0.01802 0.02030 0.02073 0.02089 0.02115 0.02133 0.02136 0.02245 0.03612 0.04013 0.04573 0.04779 0.05606 0.05737 0.07153 0.07319 0.08299 0.08717 0.08791 0.09138 0.11634 0.12406 0.12600 0.15312 0.15983 0.15990 0.15998 0.16000 0.16000 0.16002 0.16070 0.16213 0.18096 0.18599 0.19898 0.22007 0.22196 0.22679 0.23249 0.23802 0.24560 0.24989 0.25020 0.27077 0.28998 0.30368 0.31447 0.32056 0.32362 0.32444 0.32582 0.33012 0.33171 0.33464 0.33526 0.33794 0.33902 0.34125 0.34126 0.35015 0.35015 0.41377 0.41833 0.44715 0.45104 0.46003 0.46921 0.57553 0.93339 RFO step: Lambda=-1.03075491D-07. 1 2 3 0.00198723 0.00000209 0.00000000 0.00000115 0.00000038 0.00000038 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 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.58731 3.10377 3.09417 3.68028 3.57498 2.88682 2.08504 2.07953 2.88910 2.09916 2.08826 2.65304 2.65292 2.66925 2.06985 2.66991 2.06986 2.07983 2.07835 2.68507 2.68482 2.86812 2.07157 2.07125 2.08537 2.09225 2.08611 2.13851 1.85484 1.87057 1.85542 1.88104 1.84395 1.91901 1.77519 1.82617 1.98562 2.00377 1.93290 1.96487 1.89491 1.93134 1.88057 1.91426 1.87491 2.06674 2.06159 2.15366 2.05503 2.09883 2.12885 2.05518 2.10217 2.12544 1.93841 1.83432 1.83238 1.96932 1.95128 1.92985 2.07264 2.10394 2.10617 2.11494 2.08324 2.08498 2.11458 2.08301 2.08557 1.94835 1.93234 1.94737 1.87303 1.88774 1.87160 -0.65526 1.45436 -2.81574 -2.95898 -0.84936 1.16373 1.32843 -2.84514 -0.83205 0.32227 -2.76850 2.65472 -0.43606 -1.65047 1.54195 2.88070 0.80013 -1.25347 0.90296 -1.17761 3.05197 -1.34936 2.85326 0.79966 1.09730 -0.95716 3.13767 -3.09698 1.13174 -1.05661 -1.06124 -3.11569 0.97914 -3.11522 -0.00620 -0.02731 3.08171 3.11614 0.00436 0.02809 -3.08369 0.00920 -3.14030 -3.09923 0.03446 -0.01077 3.13856 3.10059 -0.03326 0.00659 -3.12709 3.11639 -0.01729 -0.00578 3.12807 -3.11553 0.01831 2.70256 -1.49509 0.58800 -0.47144 1.61409 -2.58600 0.00001 -0.00005 -0.00017 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 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 -0.00011 -0.00014 -0.00011 0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00005 0.00001 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 0.00003 0.00007 -0.00002 0.00002 -0.00010 0.00003 -0.00001 0.00005 -0.00002 0.00002 -0.00006 -0.00014 0.00001 0.00010 0.00007 -0.00007 0.00003 0.00001 0.00004 -0.00005 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00004 -0.00001 0.00000 0.00010 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00015 -0.00016 -0.00022 -0.00013 -0.00015 -0.00020 -0.00010 -0.00012 -0.00017 0.00000 -0.00010 0.00004 -0.00006 -0.00002 -0.00012 0.00044 0.00043 0.00033 0.00044 0.00043 0.00033 0.00054 0.00053 0.00043 0.00037 0.00046 0.00037 0.00035 0.00044 0.00035 0.00038 0.00048 0.00039 -0.00007 -0.00007 0.00004 0.00004 0.00007 0.00009 -0.00004 -0.00002 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 0.00006 0.00001 0.00004 0.00003 0.00004 0.00005 0.00006 -0.00002 -0.00006 -0.00004 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 0.00007 -0.00007 -0.00020 -0.00012 -0.00010 -0.00002 -0.00001 -0.00005 0.00012 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00006 -0.00006 0.00003 0.00006 0.00001 0.00007 0.00009 -0.00007 -0.00014 0.00012 -0.00006 0.00000 0.00016 -0.00005 -0.00016 -0.00007 0.00012 -0.00006 0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00011 -0.00010 -0.00004 0.00003 0.00015 0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00198 -0.00206 -0.00212 -0.00199 -0.00207 -0.00212 -0.00207 -0.00215 -0.00221 -0.00040 -0.00027 -0.00037 -0.00024 -0.00031 -0.00018 0.00135 0.00144 0.00122 0.00128 0.00137 0.00115 0.00138 0.00147 0.00125 -0.00074 -0.00055 -0.00076 -0.00064 -0.00045 -0.00067 -0.00062 -0.00043 -0.00065 0.00006 0.00023 -0.00008 0.00010 -0.00004 -0.00011 0.00010 0.00003 0.00008 0.00003 -0.00009 -0.00014 -0.00012 -0.00009 -0.00006 -0.00002 -0.00011 -0.00006 -0.00008 -0.00003 0.00014 0.00010 0.00010 0.00007 -0.00044 -0.00044 -0.00044 -0.00041 -0.00041 -0.00040 0.00006 -0.00018 -0.00034 -0.00022 -0.00010 -0.00006 0.00001 -0.00003 0.00016 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00008 -0.00009 0.00010 0.00008 -0.00002 -0.00016 0.00013 -0.00012 -0.00014 0.00018 0.00005 -0.00009 -0.00014 0.00015 -0.00004 0.00009 -0.00005 0.00005 -0.00004 0.00000 0.00002 0.00002 -0.00003 -0.00018 -0.00014 -0.00005 0.00003 0.00026 0.00006 -0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 -0.00003 -0.00005 -0.00003 0.00003 0.00004 0.00004 -0.00213 -0.00222 -0.00233 -0.00212 -0.00221 -0.00232 -0.00217 -0.00227 -0.00237 -0.00040 -0.00037 -0.00033 -0.00030 -0.00033 -0.00030 0.00179 0.00187 0.00155 0.00172 0.00180 0.00148 0.00192 0.00200 0.00168 -0.00037 -0.00009 -0.00039 -0.00029 -0.00001 -0.00032 -0.00024 0.00004 -0.00026 0.00000 0.00017 -0.00003 0.00014 0.00003 -0.00002 0.00006 0.00001 0.00004 -0.00002 -0.00013 -0.00019 -0.00010 -0.00003 -0.00005 0.00002 -0.00008 -0.00002 -0.00003 0.00002 0.00011 0.00004 0.00006 0.00000 -0.00049 -0.00050 -0.00050 -0.00044 -0.00046 -0.00045 3.58736 3.10359 3.09383 3.68006 3.57489 2.88676 2.08505 2.07950 2.88926 2.09914 2.08824 2.65301 2.65292 2.66924 2.06986 2.66988 2.06987 2.07985 2.07833 2.68504 2.68483 2.86812 2.07155 2.07125 2.08534 2.09223 2.08607 2.13852 1.85481 1.87058 1.85542 1.88112 1.84386 1.91911 1.77527 1.82615 1.98546 2.00390 1.93278 1.96473 1.89509 1.93140 1.88048 1.91412 1.87506 2.06669 2.06168 2.15361 2.05508 2.09879 2.12884 2.05520 2.10218 2.12541 1.93823 1.83418 1.83232 1.96935 1.95153 1.92991 2.07262 2.10397 2.10615 2.11493 2.08320 2.08503 2.11459 2.08299 2.08558 1.94833 1.93229 1.94734 1.87306 1.88777 1.87165 -0.65739 1.45213 -2.81807 -2.96110 -0.85158 1.16141 1.32625 -2.84741 -0.83442 0.32187 -2.76887 2.65439 -0.43636 -1.65080 1.54164 2.88249 0.80200 -1.25192 0.90467 -1.17581 3.05345 -1.34744 2.85526 0.80134 1.09693 -0.95725 3.13728 -3.09728 1.13173 -1.05693 -1.06147 -3.11565 0.97888 -3.11522 -0.00603 -0.02735 3.08184 3.11617 0.00434 0.02815 -3.08369 0.00924 -3.14032 -3.09936 0.03427 -0.01087 3.13853 3.10055 -0.03324 0.00651 -3.12711 3.11635 -0.01726 -0.00567 3.12811 -3.11547 0.01831 2.70207 -1.49559 0.58750 -0.47188 1.61364 -2.58645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000019 0.007780 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.403720e-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 1 2 2 2 2 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 10 3 4 5 7 6 15 16 10 17 18 8 9 12 19 13 20 21 22 12 13 14 23 24 25 26 27 1.8983 1.6424 1.6374 1.9475 1.8918 1.5276 1.1034 1.1004 1.5288 1.1108 1.1051 1.4039 1.4039 1.4125 1.0953 1.4129 1.0953 1.1006 1.0998 1.4209 1.4207 1.5177 1.0962 1.0961 1.1035 1.1072 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 5 2 2 2 6 6 15 5 5 5 10 10 17 2 2 8 7 7 12 7 7 13 1 1 1 6 6 21 12 12 13 8 8 11 9 9 11 11 11 11 25 25 26 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 5 7 5 7 7 6 15 16 15 16 16 10 17 18 17 18 18 8 9 9 12 19 19 13 20 20 6 21 22 21 22 22 13 14 14 11 23 23 11 24 24 25 26 27 26 27 27 122.5278 106.2744 107.1756 106.3076 107.7759 105.6507 109.9513 101.7107 104.6318 113.7678 114.8075 110.747 112.5785 108.5705 110.6578 107.7485 109.6788 107.4242 118.4153 118.1204 123.3955 117.7448 120.254 121.9739 117.7531 120.4454 121.7787 111.0629 105.0985 104.9875 112.8339 111.8001 110.5725 118.7534 120.5467 120.6745 121.1772 119.361 119.4603 121.1566 119.3477 119.4942 111.6323 110.7149 111.5758 107.3165 108.1594 107.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 9 9 2 2 8 8 7 7 19 19 7 7 20 20 13 13 14 14 12 12 14 14 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 6 15 16 6 15 16 6 15 16 8 9 8 9 8 9 10 17 18 10 17 18 10 17 18 1 21 22 1 21 22 1 21 22 12 19 12 19 13 20 13 20 11 23 11 23 11 24 11 24 8 23 8 23 9 24 9 24 25 26 27 25 26 -37.5438 83.3284 -161.3299 -169.5371 -48.6649 66.6768 76.1132 -163.0146 -47.6729 18.4648 -158.6235 152.1042 -24.9841 -94.5647 88.347 165.0517 45.8439 -71.8187 51.7357 -67.4721 174.8652 -77.3127 163.4795 45.8169 62.8705 -54.8412 179.7752 -177.4441 64.8442 -60.5395 -60.8043 -178.516 56.1003 -178.489 -0.3552 -1.565 176.5688 178.5419 0.2498 1.6094 -176.6827 0.527 -179.9262 -177.5726 1.9742 -0.617 179.8262 177.6509 -1.9059 0.3774 -179.1689 178.5558 -0.9906 -0.3311 179.2251 -178.507 1.0492 154.8454 -85.6623 33.69 -27.0115 92.4808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.6237999999999 AuxInfo=1/0/N:14,6,12,13,8,9,10,5,11,7,1,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:27ClSO1O1CCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s7;s7;s1s6;;s8s11;s9s11;s11;s5;s5;s6;s6;s8;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850295 0.000000 5.468571 1.456601 0.000000 5.709199 1.453929 2.514038 0.000000 3.211082 1.772214 2.615394 2.593934 0.000000 2.717746 2.723589 2.874614 3.900488 1.523728 0.000000 5.089956 1.730031 2.592629 2.594878 2.768640 3.446779 0.000000 5.417373 2.716033 2.939940 3.838982 3.596047 3.714943 1.398570 0.000000 5.575652 2.715781 3.851379 2.961274 3.539945 4.482040 1.398663 2.419742 0.000000 1.797712 4.106028 4.329134 5.084705 2.529671 1.522250 4.811837 5.090577 5.666667 0.000000 6.528263 4.534407 5.184776 5.188402 5.269035 5.647648 2.804388 2.426128 2.426118 6.795442 0.000000 6.131054 4.014560 4.320488 4.980057 4.786041 4.869464 2.422826 1.394716 2.797305 6.107477 1.406302 0.000000 6.272251 4.014423 4.988181 4.336768 4.744040 5.479759 2.422877 2.797214 1.394797 6.597536 1.406113 2.429728 0.000000 7.613914 6.026039 6.633353 6.637937 6.699372 6.998094 4.296033 3.792020 3.793329 8.054381 1.491653 2.512035 2.513872 0.000000 3.536543 2.392053 3.129122 2.712436 1.111482 2.175618 3.704057 4.639136 4.344517 2.722789 6.280952 5.856694 5.625404 7.718069 0.000000 2.793458 2.418781 3.538433 3.006853 1.110297 2.171851 2.846406 3.760577 3.223563 2.800942 4.952718 4.721276 4.304239 6.301274 1.737432 0.000000 3.702717 2.861166 2.452508 4.051579 2.176207 1.117922 3.844462 3.978056 5.054585 2.160580 6.183413 5.239030 6.100272 7.558495 2.589219 3.100025 0.000000 2.864948 2.969671 3.090099 4.312710 2.175776 1.111944 3.116640 3.029867 4.181179 2.164700 4.893458 4.026248 4.954712 6.159992 3.099010 2.521970 1.776259 0.000000 5.474290 2.866978 2.553328 4.168329 3.679933 3.441112 2.165483 1.096054 3.413538 4.846677 3.418248 2.159075 3.893015 4.669438 4.682134 4.100833 3.436551 2.748942 0.000000 5.750230 2.867528 4.192507 2.593921 3.581714 4.802649 2.166150 3.413900 1.096019 5.877866 3.417847 3.893100 2.158602 4.670764 4.147352 3.181220 5.400989 4.730197 4.319543 0.000000 2.372349 4.394785 4.648344 5.125556 2.761986 2.197783 5.388110 5.862061 6.180489 1.105949 7.589902 6.965304 7.236691 8.902636 2.487215 3.099962 2.598132 3.105911 5.638272 6.215582 0.000000 2.371288 4.902854 4.865828 5.999163 3.497130 2.188703 5.531802 5.569374 6.492327 1.106438 7.353447 6.527767 7.334433 8.544436 3.733772 3.835526 2.471460 2.545191 5.157102 6.816426 1.795202 0.000000 6.667053 4.871024 4.934330 5.935765 5.585014 5.420592 3.407744 2.155009 3.885459 6.604137 2.166532 1.088209 3.417542 2.722621 6.674600 5.584798 5.694435 4.470161 2.480902 4.981164 7.537962 6.862380 0.000000 6.896223 4.870511 5.949380 4.957200 5.520528 6.372434 3.407651 3.885473 2.154744 7.394494 2.166808 3.417898 1.088316 2.726339 6.310531 4.949102 7.055851 5.899530 4.981179 2.479552 7.979115 8.183367 4.320028 0.000000 7.783396 6.531962 7.317158 7.007760 7.068127 7.482614 4.829543 4.567950 4.057932 8.429443 2.167422 3.407143 2.681541 1.098860 8.035164 6.516038 8.154846 6.696455 5.523991 4.759588 9.237438 8.985763 3.739050 2.475785 0.000000 8.579371 6.491794 6.995845 7.010736 7.389075 7.734232 4.793432 4.262843 4.301510 8.892082 2.143795 3.007851 3.062361 1.101962 8.386654 7.084443 8.191337 6.923662 5.081968 5.139505 9.717433 9.380775 3.096796 3.191129 1.767940 0.000000 7.627141 6.527167 7.005680 7.315978 7.056840 7.128514 4.824877 4.070424 4.549528 8.100834 2.164802 2.703334 3.384457 1.099105 8.124342 6.679818 7.678116 6.181806 4.782216 5.498562 9.032757 8.462995 2.521454 3.705976 1.765960 1.768286 0.000000 0.6864680 0.3315309 0.2627974 -9.93975 -9.93908 -9.93520 -9.93355 -9.93331 -9.92946 -9.92458 -9.92451 -9.90575 -9.17911 -7.91314 -7.00450 -6.99109 -6.99081 -5.93300 -5.92986 -5.92815 -1.07533 -0.95237 -0.81939 -0.81031 -0.76417 -0.73836 -0.70594 -0.68242 -0.65302 -0.59642 -0.57915 -0.56314 -0.53668 -0.50994 -0.45747 -0.45117 -0.44857 -0.42993 -0.42199 -0.41512 -0.40055 -0.39782 -0.39503 -0.38539 -0.37715 -0.35785 -0.34812 -0.34395 -0.33954 -0.32329 -0.32125 -0.26848 -0.26723 -0.26213 -0.25704 -0.25155 -0.24872 -0.24300 -0.23800 -0.07277 -0.06064 -0.00587 0.02642 0.04458 0.05184 0.06062 0.08020 0.08869 0.09692 0.10341 0.10613 0.11124 0.12530 0.13409 0.13712 0.14194 0.14497 0.15022 0.15283 0.17149 0.17374 0.18962 0.20319 0.20668 0.21474 0.22998 0.24269 0.25141 0.26430 0.26744 0.27169 0.27976 0.30608 0.31516 0.31872 0.32461 0.33899 0.34766 0.35572 0.35698 0.36887 0.37659 0.38700 0.39600 0.40317 0.40482 0.41146 0.41700 0.43135 0.47213 0.47894 0.48996 0.50499 0.50829 0.56386 0.60104 0.60713 0.61058 0.62602 0.63072 0.65489 0.67110 0.69595 0.69995 0.72040 0.72630 0.73038 0.76454 0.79747 0.81605 0.81861 0.83742 0.86152 0.88019 0.88858 0.91025 0.94390 0.96069 0.97594 0.99128 1.01498 1.02248 1.03445 1.05845 1.07017 1.07461 1.07688 1.09602 1.16081 1.17321 1.20701 1.23602 1.26911 1.32131 1.36716 1.45591 1.49297 1.64170 5.09879 5.14561 5.23947 5.89320 5.90180 5.91926 7.46762 8.66288 22.28866 22.45851 22.52039 22.55413 22.57868 22.60581 22.63735 22.65881 22.69701 22.77992 41.52929 41.54982 191.74763 217.54098 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69864 -88.30943 -18.73864 -18.73377 -9.96591 -9.93975 -9.93908 -9.93520 -9.93355 -9.93331 -9.92946 -9.92458 -9.92451 -9.90575 -9.17911 -7.91314 -7.00450 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7.251436 4.693184 5.405149 5.410401 5.570733 5.807235 2.801806 2.468214 2.468149 7.113006 0.000000 6.850639 4.154722 4.489130 5.217627 5.071004 5.033439 2.410923 1.412509 2.835473 6.394870 1.420880 0.000000 6.884715 4.152216 5.228939 4.513344 5.018700 5.608788 2.411276 2.835806 1.412857 6.891149 1.420744 2.445317 0.000000 8.420281 6.210459 6.867580 6.872554 7.030232 7.185526 4.319395 3.856693 3.857840 8.418442 1.517743 2.552355 2.553860 0.000000 3.591926 2.425391 3.191131 2.884009 1.103353 2.215788 3.929676 4.815217 4.593250 2.792319 6.558259 6.077582 5.905279 8.036791 0.000000 3.047582 2.467094 3.743481 3.080418 1.100440 2.226055 3.053674 4.012533 3.400704 3.001464 5.253858 5.014786 4.545380 6.646910 1.813444 0.000000 3.808289 2.873361 2.490765 4.300299 2.156034 1.110829 3.831597 3.906467 5.032379 2.146327 6.136514 5.173103 6.059404 7.532928 2.593142 3.100581 0.000000 3.015888 3.147381 3.438839 4.601329 2.178519 1.105061 3.268670 3.273188 4.243305 2.167112 5.041220 4.246461 5.024219 6.331127 3.122266 2.507559 1.786128 0.000000 6.058827 2.944831 2.614132 4.394987 3.902058 3.607058 2.172618 1.095318 3.453625 5.051702 3.469962 2.198507 3.930232 4.748633 4.781174 4.317425 3.359984 3.089708 0.000000 6.128270 2.941099 4.428949 2.676939 3.782350 4.888524 2.174606 3.455040 1.095323 6.102882 3.468680 3.930014 2.196790 4.748418 4.383636 3.269057 5.383550 4.728450 4.341447 0.000000 2.429687 4.509786 4.663128 5.414783 2.799099 2.203324 5.653801 6.064527 6.501518 1.100601 7.932513 7.228874 7.595118 9.297434 2.597106 3.373052 2.549685 3.105110 5.751490 6.537826 0.000000 2.427562 5.029151 4.987404 6.296876 3.504694 2.189940 5.682948 5.701293 6.635576 1.099815 7.517335 6.678990 7.483685 8.740768 3.823416 3.980126 2.505818 2.504712 5.287082 6.943001 1.808758 0.000000 7.432491 5.013436 5.072730 6.185563 5.869085 5.595399 3.407271 2.171477 3.931658 6.894540 2.180078 1.096226 3.439162 2.754140 6.885771 5.895983 5.627854 4.734549 2.530350 5.026042 7.779299 7.017449 0.000000 7.487201 5.009220 6.205207 5.106571 5.787809 6.494572 3.407313 3.931834 2.171510 7.696649 2.180186 3.439264 1.096060 2.757221 6.613151 5.174739 7.025324 5.934685 5.026101 2.527198 8.375598 8.335671 4.345718 0.000000 8.564271 6.705379 7.559830 7.216402 7.379410 7.643811 4.841496 4.625092 4.104666 8.791861 2.180875 3.439069 2.707599 1.103533 8.367437 6.843448 8.119070 6.800916 5.594734 4.827079 9.664857 9.170719 3.768396 2.492707 0.000000 9.365851 6.661942 7.211625 7.218041 7.716487 7.928497 4.812835 4.324728 4.360848 9.241733 2.172129 3.050090 3.100654 1.107170 8.678012 7.406270 8.171162 7.129563 5.157106 5.208724 10.079675 9.576550 3.135293 3.223129 1.780715 0.000000 8.481372 6.706482 7.212294 7.564709 7.379085 7.309479 4.840596 4.120087 4.610396 8.466140 2.180466 2.731533 3.419509 1.103921 8.435141 7.044738 7.633076 6.358223 4.853881 5.572731 9.415783 8.653097 2.539022 3.737651 1.787670 1.780094 0.000000 0.6676832 0.2825018 0.2346756 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6234 LenP2D= 19789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1395.82590263330 -1395.82049065679 0.005411976511 -1396.21311911909 -0.392628462300 -1396.25500472731 -0.041885608213 -1396.33725743676 -0.082252709459 -1396.34170929183 -0.004451855070 -1396.34221729443 -0.000508002600 -1396.34238481397 -0.000167519531 -1396.34239977705 -0.000014963088 -1396.34241187543 -0.000012098377 -1396.34241219258 -0.000000317150 -1396.34241221301 -0.000000020429 -1396.34241232379 -0.000000110783 -1396.34241234639 -0.000000022593 -1396.34241234729 -0.000000000902 -1396.34241234733 -0.000000000046 -1396.34241234735 -0.000000000012 -1396.34241234735 -0.000000000002 -1396.34241235 18 1.393130404533e+03 -5.560310306963e+03 1.637254338741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96584859e-01 -1.80650238e+00 -2.15621622e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009438549 -0.027241043 0.023085852 -0.008571089 -0.100478023 0.030744286 0.052042354 0.048641506 -0.167285933 -0.024378468 0.128665526 0.131804671 0.044391251 -0.044247805 0.029142395 0.002481388 0.001644054 -0.015918424 -0.051624638 -0.033159956 -0.006240662 0.011912736 0.000934230 -0.013983004 0.005577706 0.008133171 0.015892456 0.015563882 0.016839863 -0.019198994 -0.004065616 -0.004972744 0.000072374 -0.001470731 0.000208510 0.000117956 -0.001056712 0.000263418 -0.000370086 -0.011866406 -0.007144801 -0.001097926 -0.004847939 0.007949710 -0.007282559 -0.007313210 0.004301059 -0.005762157 -0.001502769 -0.002215575 0.005844303 0.002828600 0.000305851 0.001594109 0.001218039 0.001469857 0.000609828 0.001531295 0.001040785 -0.000414274 -0.002150383 0.000144194 -0.001851201 -0.002598023 0.002125992 0.001775509 -0.001219954 -0.002443389 -0.003950959 -0.002920220 -0.000768251 0.003548991 -0.000438828 0.000111000 0.003666736 -0.003197993 0.001698342 -0.001459018 0.001114276 -0.001805479 -0.003084267 0.167285933 0.033543399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1396.42064914659 -1396.42076201753 -0.000112870937 -1396.42075288870 0.000009128833 -1396.42076317585 -0.000010287156 -1396.42096843590 -0.000205260043 -1396.42096644054 0.000001995360 -1396.42096896919 -0.000002528659 -1396.42096880224 0.000000166950 -1396.42096906350 -0.000000261252 -1396.42096906660 -0.000000003108 -1396.42096906693 -0.000000000322 -1396.42096906697 -0.000000000040 -1396.42096906696 0.000000000005 -1396.42096907 13 1.391373764135e+03 -5.452996963149e+03 1.585039928805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695727 -88.284579 -18.756530 -18.755244 -9.974816 -9.959411 -9.956875 -9.945006 -9.939005 -9.938942 -9.936881 -9.931756 -9.931677 -9.911257 -9.174398 -7.876998 -7.000066 -6.986641 -6.986368 -5.896903 -5.894970 -5.893909 -0.958533 -0.868325 -0.811235 -0.790472 -0.742051 -0.729635 -0.705206 -0.674854 -0.645875 -0.600908 -0.578838 -0.561378 -0.539550 -0.487592 -0.458320 -0.448908 -0.444801 -0.429046 -0.420747 -0.405627 -0.403894 -0.394859 -0.391915 -0.384919 -0.374136 -0.360140 -0.351463 -0.343047 -0.338257 -0.329655 -0.326410 -0.264650 -0.261428 -0.254978 -0.250100 -0.243674 -0.233380 -0.231002 -0.226049 -0.079084 -0.068158 -0.066210 -0.039586 -0.012384 -0.004707 0.009825 0.069198 0.074318 0.083097 0.090455 0.096281 0.100148 0.119963 0.125456 0.133553 0.136969 0.141319 0.146323 0.147313 0.162980 0.165738 0.182334 0.189636 0.202900 0.206814 0.227687 0.236910 0.247633 0.257800 0.261274 0.267033 0.274230 0.296437 0.298834 0.304589 0.311155 0.328590 0.337980 0.343886 0.346217 0.355706 0.361596 0.374636 0.385233 0.390579 0.399300 0.403052 0.408381 0.410810 0.462023 0.472496 0.478614 0.481116 0.494636 0.549220 0.589059 0.596777 0.599954 0.605019 0.619361 0.639371 0.658145 0.692181 0.697497 0.710583 0.716981 0.728049 0.763911 0.780274 0.792378 0.804484 0.826261 0.857872 0.866368 0.875069 0.908237 0.938259 0.958286 0.966625 0.977948 0.990646 1.008919 1.018775 1.032679 1.065051 1.069631 1.077347 1.084913 1.139980 1.148243 1.194408 1.221385 1.253514 1.274509 1.350057 1.403883 1.435319 1.523268 5.081303 5.127816 5.162338 5.892734 5.903743 5.919432 7.416523 8.640114 22.270375 22.441702 22.505376 22.548484 22.559535 22.592546 22.619018 22.635590 22.678220 22.756115 41.431298 41.447999 191.666051 217.510318 137.017155 121.097945 29.119515 29.119457 15.958436 15.953314 15.955322 15.956801 15.954202 15.955085 15.957204 15.954813 15.955235 15.955963 21.398277 18.405422 20.479860 20.497242 20.497693 17.467630 17.473440 17.475560 2.572937 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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 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 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 0.74383 1.22404 0.97390 1.01258 1.08032 0.93065 1.80223 1.79489 1.79028 0.22785 0.22851 0.22880 0.91106 0.81699 0.75921 0.98069 0.83685 0.73241 0.74103 1.22738 0.97775 1.00530 1.12796 0.62536 1.79793 1.79727 1.79644 0.20957 0.20934 0.20804 0.70706 0.70002 0.70491 0.52441 0.46115 0.28278 1.13286 0.85894 0.97636 1.02010 1.20877 1.19828 0.85396 0.49857 0.49811 0.31355 1.13287 0.85892 0.97798 1.02072 1.24089 1.04852 0.96888 0.50934 0.40745 0.38182 1.17441 0.81406 0.72849 0.75257 0.84847 0.86476 0.90300 0.21705 0.12553 0.14355 1.17425 0.81431 0.72505 0.59594 0.88296 0.90202 0.89601 0.07904 0.10129 0.13371 1.17445 0.81391 0.74593 0.58770 0.80843 0.82639 0.93778 0.03827 0.14832 -0.00682 1.17439 0.81404 0.75567 0.53635 0.89510 0.79491 0.92208 0.10625 0.13871 0.11284 1.17439 0.81405 0.75558 0.53847 0.87139 0.80935 0.93092 0.02286 0.17702 0.15674 1.17447 0.81411 0.73187 0.78663 0.91997 0.85761 0.79912 0.15104 0.18275 0.16085 1.17446 0.81405 0.76295 0.38845 0.87059 0.78555 0.90241 -0.04975 0.09458 -0.19289 1.17440 0.81405 0.75303 0.55497 0.87454 0.81116 0.92272 0.07719 0.22131 0.15904 1.17440 0.81406 0.75367 0.55284 0.88462 0.80469 0.91799 0.15438 0.18371 0.12790 1.17419 0.81433 0.72349 0.73340 0.88449 0.91245 0.93808 0.16274 0.20774 0.24761 0.50451 0.20759 0.50434 0.20909 0.49943 0.23860 0.50957 0.24434 0.50687 0.20612 0.50710 0.20660 0.50975 0.22281 0.51050 0.21138 0.51427 0.24180 0.51427 0.24097 0.50953 0.26041 0.50532 0.24952 0.50904 0.26067 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 Cl S O O C C C C C C C C C C H H H H H H H H H H H H H -0.075080 0.896318 -0.559500 -0.547392 -0.571884 -0.304572 -0.074369 -0.250336 -0.250764 -0.578453 0.449579 -0.362404 -0.368254 -0.798517 0.287903 0.286568 0.261973 0.246084 0.287013 0.286304 0.267443 0.278120 0.243930 0.244760 0.230068 0.245167 0.230297 0.00000 -8.64224887e-01 -1.89917458e+00 -4.31408402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1966 -4.8272 -1.0965 5.4157 -79.8574 -120.9012 -99.4467 3.8357 -4.4235 4.6939 20.2111 -20.8328 0.6218 3.8357 -4.4235 4.6939 -114.2766 -50.7427 -108.5641 -66.8948 -3.9406 -49.5846 -58.2764 -16.9753 -55.4661 17.0962 -3840.4029 -1619.9197 -748.0025 246.9723 -388.0489 106.1804 27.1778 -317.8626 51.4648 -1002.7245 -831.2094 -420.9903 104.9903 -125.0090 44.3521 0 -1396.4209691 5.498E-9 3.396E-5 15.0264275,-15.4886866,0.462259,2.8517145,-3.2887381,3.4897836 C01 [X(C10H13Cl1O2S1)] -0.8642249 -1.8991746 -0.4314084 @ -0.000006522 -0.000007788 -0.000009586 0.000002265 0.000124005 0.000079920 -0.000007998 -0.000001852 0.000055994 0.000023299 -0.000132937 -0.000105783 -0.000024334 -0.000030119 -0.000001328 -0.000094317 0.000069097 0.000017236 -0.000046413 -0.000049413 -0.000003287 0.000006201 0.000041625 0.000030583 0.000024257 0.000001562 -0.000015335 0.000041499 -0.000006038 -0.000076790 0.000022855 0.000018292 -0.000015734 -0.000023279 -0.000017957 0.000004828 -0.000009633 -0.000010548 0.000012505 -0.000007305 -0.000003497 0.000003339 0.000015651 -0.000008608 -0.000020317 0.000028560 0.000015013 0.000016276 0.000020422 -0.000003675 -0.000000294 0.000008650 -0.000002047 -0.000015795 -0.000000714 0.000004335 0.000003838 -0.000000971 -0.000012708 0.000009701 0.000000928 -0.000008269 0.000004968 0.000001953 -0.000013017 0.000009125 0.000000922 0.000020929 0.000008210 0.000011014 -0.000006568 -0.000000988 0.000007498 -0.000001985 -0.000014575 0.000009449 0.000003169 0.000014787 -0.000003940 0.000018999 0.000008501 219.6237999999999 AuxInfo=1/0/N:14,6,12,13,8,9,10,5,11,7,1,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:27ClSO1O1CCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s7;s7;s1s6;;s8s11;s9s11;s11;s5;s5;s6;s6;s8;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000242409 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6237999999999 0 1 AuxInfo=1/0/N:14,6,12,13,8,9,10,5,11,7,1,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:27ClSO1O1CCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s7;s7;s1s6;;s8s11;s9s11;s11;s5;s5;s6;s6;s8;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-727.inp" -scrdir="/scratch/" chk=000242409-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242409 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 35 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000202 0.000058 0.094587 0.032782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.194881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.1623073244 182 412 182 61 61 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 27 27 27 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 0 219.6237999999999 AuxInfo=1/0/N:14,6,12,13,8,9,10,5,11,7,1,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:27ClSO1O1CCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s7;s7;s1s6;;s8s11;s9s11;s11;s5;s5;s6;s6;s8;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.142359 0.000000 5.829135 1.642447 0.000000 6.014833 1.637364 2.875881 0.000000 3.267359 1.947523 2.878067 2.874821 0.000000 2.833211 2.856024 3.088203 4.188804 1.527640 0.000000 5.600528 1.891799 2.848093 2.855032 3.059347 3.605562 0.000000 6.033848 2.842116 3.095587 4.089124 3.863792 3.872873 1.403926 0.000000 6.073456 2.837828 4.104429 3.128475 3.794112 4.603333 1.403865 2.472145 0.000000 1.898321 4.249877 4.459876 5.373345 2.542539 1.528846 5.062612 5.332248 5.924712 0.000000 7.251436 4.693184 5.405149 5.410402 5.570734 5.807234 2.801805 2.468214 2.468149 7.113006 0.000000 6.850639 4.154722 4.489130 5.217627 5.071004 5.033439 2.410923 1.412509 2.835473 6.394869 1.420881 0.000000 6.884715 4.152216 5.228938 4.513344 5.018700 5.608787 2.411275 2.835805 1.412857 6.891148 1.420744 2.445316 0.000000 8.420281 6.210459 6.867580 6.872555 7.030233 7.185526 4.319395 3.856694 3.857840 8.418442 1.517743 2.552355 2.553860 0.000000 3.591926 2.425391 3.191131 2.884010 1.103353 2.215787 3.929677 4.815217 4.593251 2.792318 6.558259 6.077583 5.905279 8.036791 0.000000 3.047582 2.467094 3.743481 3.080419 1.100441 2.226054 3.053674 4.012533 3.400705 3.001463 5.253858 5.014786 4.545380 6.646910 1.813445 0.000000 3.808289 2.873362 2.490766 4.300300 2.156034 1.110829 3.831598 3.906467 5.032380 2.146327 6.136514 5.173104 6.059404 7.532929 2.593142 3.100582 0.000000 3.015887 3.147381 3.438839 4.601329 2.178518 1.105060 3.268671 3.273188 4.243306 2.167112 5.041221 4.246461 5.024218 6.331127 3.122266 2.507559 1.786128 0.000000 6.058826 2.944830 2.614131 4.394986 3.902057 3.607057 2.172618 1.095318 3.453624 5.051702 3.469962 2.198507 3.930232 4.748634 4.781173 4.317425 3.359984 3.089708 0.000000 6.128270 2.941099 4.428950 2.676940 3.782351 4.888524 2.174607 3.455040 1.095324 6.102882 3.468680 3.930015 2.196789 4.748418 4.383637 3.269057 5.383551 4.728450 4.341447 0.000000 2.429687 4.509786 4.663128 5.414784 2.799098 2.203323 5.653801 6.064527 6.501518 1.100601 7.932513 7.228874 7.595117 9.297434 2.597106 3.373052 2.549685 3.105109 5.751489 6.537827 0.000000 2.427563 5.029151 4.987403 6.296876 3.504695 2.189941 5.682949 5.701293 6.635576 1.099815 7.517335 6.678990 7.483685 8.740768 3.823415 3.980127 2.505817 2.504712 5.287082 6.943002 1.808757 0.000000 7.432490 5.013436 5.072729 6.185563 5.869085 5.595399 3.407271 2.171477 3.931658 6.894539 2.180077 1.096225 3.439161 2.754140 6.885771 5.895982 5.627854 4.734549 2.530351 5.026042 7.779298 7.017449 0.000000 7.487201 5.009220 6.205207 5.106572 5.787810 6.494572 3.407313 3.931835 2.171510 7.696649 2.180187 3.439264 1.096061 2.757221 6.613151 5.174739 7.025324 5.934685 5.026102 2.527198 8.375598 8.335671 4.345718 0.000000 8.564271 6.705378 7.559829 7.216402 7.379410 7.643811 4.841496 4.625092 4.104666 8.791861 2.180874 3.439069 2.707599 1.103533 8.367437 6.843448 8.119070 6.800916 5.594734 4.827079 9.664857 9.170719 3.768396 2.492707 0.000000 9.365851 6.661942 7.211624 7.218040 7.716487 7.928497 4.812835 4.324728 4.360847 9.241733 2.172129 3.050090 3.100654 1.107170 8.678012 7.406270 8.171162 7.129563 5.157106 5.208723 10.079675 9.576550 3.135293 3.223129 1.780715 0.000000 8.481372 6.706482 7.212294 7.564709 7.379086 7.309479 4.840596 4.120087 4.610397 8.466140 2.180466 2.731533 3.419509 1.103922 8.435141 7.044738 7.633077 6.358224 4.853881 5.572732 9.415783 8.653097 2.539022 3.737652 1.787671 1.780095 0.000000 C10H13ClO2S 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 0 219.6237999999999 AuxInfo=1/0/N:14,6,12,13,8,9,10,5,11,7,1,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1/rA:27ClSO1O1CCC3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s7;s7;s1s6;;s8s11;s9s11;s11;s5;s5;s6;s6;s8;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6676832 0.2825018 0.2346756 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= 7021 NPrTT= 34261 LenC2= 6234 LenP2D= 19789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1395.86093035641 -1395.44819827444 0.412732081970 -1396.08696889187 -0.638770617431 -1395.88879365547 0.198175236404 -1396.38331314015 -0.494519484685 -1396.37964197324 0.003671166909 -1396.40478399625 -0.025142023008 -1396.42075241430 -0.015968418051 -1396.42087451060 -0.000122096297 -1396.42090908490 -0.000034574300 -1396.42091410454 -0.000005019644 -1396.42092946475 -0.000015360210 -1396.42092952416 -0.000000059407 -1396.42092949278 0.000000031380 -1396.42092976376 -0.000000270984 -1396.42092978971 -0.000000025948 -1396.42092979434 -0.000000004629 -1396.42092979453 -0.000000000188 -1396.42092979455 -0.000000000020 -1396.42092979453 0.000000000015 -1396.42092979 20 1.391373818072e+03 -5.452997019159e+03 1.585039963968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.79D-15 1.19D-09 XBig12= 3.12D+02 6.79D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.79D-15 1.19D-09 XBig12= 1.72D+02 4.48D+00. 81 vectors produced by pass 2 Test12= 8.79D-15 1.19D-09 XBig12= 5.02D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 8.79D-15 1.19D-09 XBig12= 1.87D-04 1.69D-03. 58 vectors produced by pass 4 Test12= 8.79D-15 1.19D-09 XBig12= 2.32D-08 1.30D-05. 7 vectors produced by pass 5 Test12= 8.79D-15 1.19D-09 XBig12= 1.23D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.19D-09 XBig12= 4.88D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.415 -25.114 128.793 -3.207 -0.394 138.531 259.407 -51.704 240.291 -12.578 -1.201 342.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.500S 2018-01-17T11:21:21.000+01:00 -100.69574 -88.28457 -18.75652 -18.75523 -9.97482 -9.95942 -9.95687 -9.94501 -9.93900 -9.93894 -9.93689 -9.93175 -9.93168 -9.91126 -9.17441 -7.87699 -7.00008 -6.98665 -6.98638 -5.89690 -5.89497 -5.89390 -0.95853 -0.86832 -0.81123 -0.79048 -0.74205 -0.72964 -0.70520 -0.67485 -0.64588 -0.60091 -0.57884 -0.56138 -0.53955 -0.48759 -0.45832 -0.44891 -0.44480 -0.42904 -0.42075 -0.40563 -0.40389 -0.39486 -0.39191 -0.38492 -0.37414 -0.36014 -0.35147 -0.34304 -0.33826 -0.32966 -0.32641 -0.26465 -0.26143 -0.25497 -0.25010 -0.24366 -0.23338 -0.23099 -0.22604 -0.07908 -0.06816 -0.06621 -0.03959 -0.01238 -0.00471 0.00986 0.06919 0.07432 0.08309 0.09045 0.09628 0.10014 0.11996 0.12545 0.13355 0.13697 0.14131 0.14631 0.14731 0.16298 0.16575 0.18236 0.18962 0.20291 0.20681 0.22767 0.23690 0.24764 0.25778 0.26128 0.26701 0.27421 0.29644 0.29883 0.30460 0.31115 0.32862 0.33801 0.34388 0.34621 0.35569 0.36159 0.37466 0.38521 0.39060 0.39931 0.40309 0.40837 0.41078 0.46203 0.47247 0.47863 0.48111 0.49460 0.54923 0.58907 0.59676 0.59996 0.60501 0.61936 0.63956 0.65812 0.69214 0.69747 0.71058 0.71693 0.72804 0.76392 0.78027 0.79237 0.80448 0.82624 0.85787 0.86636 0.87507 0.90823 0.93824 0.95829 0.96662 0.97794 0.99065 1.00893 1.01879 1.03269 1.06506 1.06963 1.07735 1.08491 1.13998 1.14823 1.19440 1.22137 1.25349 1.27451 1.35007 1.40390 1.43534 1.52328 5.08131 5.12782 5.16236 5.89271 5.90377 5.91942 7.41654 8.64010 22.27037 22.44170 22.50538 22.54848 22.55954 22.59254 22.61901 22.63559 22.67822 22.75612 41.43131 41.44801 191.66606 217.51031 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 Cl S O O C C C C C C C C C C H H H H H H H H H H H H H -0.075086 0.896574 -0.559554 -0.547434 -0.571997 -0.304563 -0.074612 -0.250171 -0.250789 -0.578521 0.449449 -0.362322 -0.368153 -0.798510 0.287909 0.286587 0.261994 0.246089 0.286971 0.286327 0.267470 0.278127 0.243915 0.244746 0.230070 0.245181 0.230302 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 Cl S O O C C C C C C C C C C -0.075086 0.896574 -0.559554 -0.547434 0.002500 0.203520 -0.074612 0.036800 0.035539 -0.032924 0.449449 -0.118406 -0.123407 -0.092958 0.00000 7.37516917e-01 -1.93890625e+00 4.87221639e-01 1.72414623e+02 -2.51140441e+01 1.28793391e+02 -3.20693880e+00 -3.93601578e-01 1.38530661e+02 -24.2631 -10.1135 -5.8710 -2.1559 -0.0015 0.0013 0.0015 16.7774 28.8830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.1961 16.5055 28.6840 47.7798 73.9008 94.2116 125.4770 140.2069 172.3224 220.8434 222.1813 259.3313 288.6992 314.8976 346.7870 381.6175 391.7939 408.3309 439.2172 509.7264 574.4179 596.9420 620.1693 622.8198 709.1924 773.8166 778.3888 794.9719 831.0971 854.7889 859.1242 914.7754 964.5317 966.1568 983.3302 991.7601 995.2315 1013.4674 1049.8114 1052.8316 1074.3805 1113.1084 1117.1638 1176.5579 1182.8016 1217.6988 1233.0194 1256.0739 1294.0536 1306.0390 1356.0840 1380.4086 1390.0354 1400.4116 1420.6217 1450.2544 1459.8180 1470.8203 1473.2817 1474.2787 1594.7363 1595.8217 2974.2376 2981.2833 3043.4088 3051.7258 3061.2943 3064.0291 3092.7691 3133.4477 3135.3311 3138.3997 3141.8209 3155.7470 3159.1596 1.0150 8.2453 3.4179 3.7953 5.6503 4.2479 6.8229 4.9215 4.3848 4.2202 3.9385 3.7205 5.2374 3.7681 4.2921 4.0404 7.6837 2.8872 4.7908 3.0908 5.1934 5.1725 4.1530 5.7061 3.3394 5.7385 2.3075 2.1929 1.3598 1.2526 1.5851 8.7450 1.5204 1.8260 1.3907 1.4606 4.3033 1.6352 1.6036 2.4350 1.4961 1.6040 1.3069 1.2871 1.1613 2.9206 1.2311 1.2015 1.2702 1.1383 1.3836 5.8829 3.0546 1.2202 1.1175 1.0962 1.0904 1.0974 2.3783 1.0586 6.8031 6.1221 1.0637 1.0389 1.0602 1.0731 1.0774 1.0950 1.1001 1.0886 1.0887 1.1101 1.1103 1.0956 1.0972 0.0004 0.0013 0.0017 0.0051 0.0182 0.0222 0.0633 0.0570 0.0767 0.1213 0.1145 0.1474 0.2572 0.2201 0.3041 0.3467 0.6949 0.2836 0.5445 0.4731 1.0096 1.0860 0.9411 1.3041 0.9896 2.0245 0.8237 0.8165 0.5534 0.5393 0.6893 4.3116 0.8334 1.0043 0.7923 0.8465 2.5113 0.9896 1.0413 1.5903 1.0175 1.1709 0.9610 1.0498 0.9573 2.5515 1.1028 1.1168 1.2532 1.1440 1.4991 6.6048 3.4774 1.4099 1.3288 1.3584 1.3692 1.3987 3.0415 1.3557 10.1938 9.1859 5.5438 5.4404 5.7860 5.8881 5.9488 6.0568 6.1995 6.2977 6.3057 6.4423 6.4574 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