Gaussian 09 GINC-KIMIK2032 CBGUSER 000264050 EM64L-G09RevD.01 6-Mar-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 253.66319999999985 0 1 AuxInfo=1/0/N:13,11,12,16,8,9,15,17,6,5,14,7,10,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:27ClSO1N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s3s5s6;s5;s5;s2s4;s8;s9;s11s12;s1s10;s14;s15;s4s16;s6;s6;s8;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7991.inp" -scrdir="/scratch/" chk=000264050.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 000264050 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 14 6 10 7 10 17 7 8 9 7 18 19 11 20 12 21 14 13 22 13 23 24 15 16 25 17 26 27 1.7118 1.8001 1.7587 1.2077 1.357 1.3574 1.4979 1.4013 1.4033 1.5108 1.1091 1.1145 1.3975 1.0896 1.3972 1.0931 1.4081 1.3993 1.0888 1.3985 1.0891 1.0897 1.4004 1.3968 1.0919 1.4053 1.0876 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 7 7 8 2 2 2 7 7 18 3 3 5 5 5 11 5 5 12 2 2 4 8 8 13 9 9 13 11 11 12 1 1 10 14 14 16 15 15 17 4 4 16 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 17 8 9 9 7 18 19 18 19 19 5 6 6 11 20 20 12 21 21 4 14 14 13 22 22 13 23 23 12 24 24 10 15 15 16 25 25 17 26 26 16 27 27 104.92 118.5742 122.0341 118.0619 119.8956 109.1388 107.6479 111.3391 112.0105 110.4222 106.2446 122.1519 121.9683 115.8659 119.9021 120.496 119.5979 120.0515 119.4502 120.4968 116.7522 121.1429 122.1 120.1138 119.9156 119.9705 119.9463 119.931 120.1217 120.0833 119.9366 119.9797 122.5647 118.5039 118.9314 119.1316 120.1697 120.6984 118.7555 120.6663 120.578 122.5022 115.9681 121.5298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 17 17 10 10 8 8 9 9 7 7 9 9 7 7 8 8 2 2 18 18 19 19 5 5 20 20 5 5 21 21 2 2 4 4 8 8 22 22 9 9 23 23 1 1 10 10 14 14 25 25 15 15 26 26 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 10 10 17 17 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 7 18 19 4 14 2 14 16 27 3 6 3 6 11 20 11 20 12 21 12 21 3 5 3 5 3 5 13 22 13 22 13 23 13 23 1 15 1 15 12 24 12 24 11 24 11 24 16 25 16 25 17 26 17 26 4 27 4 27 81.7295 -156.4876 -40.419 11.6092 -169.1827 -179.9329 0.8672 -0.4523 179.5676 -147.3599 33.9698 31.5844 -147.0859 179.5685 0.2906 0.6431 -178.6348 -179.9894 -0.434 -1.0218 178.5337 -11.5778 167.0951 -130.6833 47.9897 111.1213 -70.2058 0.0975 -179.7875 179.3819 -0.5031 0.6574 -179.6962 -178.8933 0.7531 0.1307 -179.8968 179.296 -0.7315 -0.4634 179.7725 179.4216 -0.3425 0.0848 179.8488 -179.561 0.203 -179.863 0.3371 0.1634 -179.6365 0.2266 -179.6347 -179.9746 0.1641 -0.0901 179.8889 179.7713 -0.2497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 8515 NPrTT= 42580 LenC2= 7276 LenP2D= 23179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.75D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00445 0.00523 0.01366 0.01669 0.01999 0.02042 0.02052 0.02063 0.02075 0.02080 0.02095 0.02101 0.02105 0.02106 0.02110 0.02114 0.02123 0.02140 0.02218 0.02932 0.03432 0.05607 0.06912 0.12042 0.12824 0.15893 0.15986 0.16000 0.16001 0.16002 0.16004 0.16020 0.16084 0.20510 0.22000 0.22023 0.22574 0.22942 0.23644 0.23968 0.24847 0.25035 0.25100 0.25321 0.25640 0.26093 0.27493 0.30612 0.32095 0.32590 0.32677 0.33168 0.34019 0.34257 0.34517 0.34624 0.34856 0.34895 0.34933 0.35007 0.35253 0.41464 0.41685 0.41762 0.43903 0.44775 0.45342 0.45517 0.45838 0.45876 0.47606 0.52403 0.53180 1.00607 RFO step: Lambda=-9.43026368D-08. 1 2 0.00155418 0.00000098 0.00000083 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.43489 3.53658 3.45218 2.38105 2.56300 2.57462 2.84481 2.68672 2.68776 2.90505 2.08544 2.08776 2.66718 2.06936 2.66107 2.06940 2.68305 2.67261 2.07011 2.67670 2.07002 2.07074 2.65329 2.67681 2.06706 2.66508 2.06636 2.06925 1.72505 2.08669 2.14525 2.05879 2.07914 1.99371 1.84129 1.87163 1.94456 1.89940 1.91050 2.11353 2.12899 2.04059 2.09979 2.10495 2.07842 2.10323 2.05938 2.12057 2.08182 2.09340 2.10793 2.09645 2.09306 2.09368 2.09454 2.09448 2.09417 2.09322 2.09412 2.09585 2.10196 2.08544 2.09579 2.07096 2.09444 2.11778 2.06203 2.11128 2.10988 2.14288 2.02224 2.11806 1.38342 -2.75817 -0.72277 0.10604 -3.04512 -3.13865 0.01259 -0.00189 3.13641 -3.08472 0.04363 0.05342 -3.10141 3.13827 0.00489 0.00016 -3.13322 -3.14026 0.00019 -0.00198 3.13847 -0.10685 3.04811 -2.19119 0.96376 1.98383 -1.14441 0.00179 -3.13854 3.13529 -0.00504 0.00184 -3.13965 -3.13857 0.00313 -0.00419 3.13717 3.12768 -0.01414 -0.00194 3.14030 3.13839 -0.00255 0.00013 3.14107 -3.14157 -0.00062 -3.13709 0.00766 0.00474 -3.13371 0.00548 -3.13523 -3.13931 0.00317 -0.00724 3.13782 3.13347 -0.00466 0.00006 0.00004 -0.00001 -0.00016 -0.00008 0.00004 0.00004 -0.00001 -0.00003 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -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 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00021 0.00022 -0.00008 -0.00019 0.00007 0.00014 0.00002 -0.00005 -0.00024 -0.00001 0.00012 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00007 0.00008 -0.00004 -0.00006 0.00001 -0.00003 -0.00005 0.00013 -0.00002 0.00005 -0.00003 -0.00006 0.00029 -0.00059 0.00003 0.00028 0.00001 -0.00005 0.00003 0.00001 0.00003 -0.00006 0.00003 0.00001 0.00003 -0.00004 0.00013 -0.00003 -0.00009 -0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00011 0.00014 -0.00013 0.00018 -0.00005 0.00007 -0.00004 -0.00004 -0.00012 0.00002 0.00009 0.00220 0.00241 0.00229 -0.00078 -0.00061 0.00009 -0.00007 0.00005 0.00011 0.00051 0.00050 0.00035 0.00034 -0.00024 -0.00018 -0.00007 -0.00001 0.00017 0.00020 0.00002 0.00005 -0.00057 -0.00056 -0.00093 -0.00092 -0.00115 -0.00114 0.00009 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00009 -0.00010 0.00007 0.00006 -0.00005 0.00000 0.00002 0.00007 0.00000 -0.00006 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 -0.00008 0.00001 0.00009 -0.00017 -0.00010 -0.00004 0.00004 0.00003 -0.00003 -0.00004 -0.00006 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00007 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00017 -0.00001 0.00002 -0.00007 0.00005 0.00002 -0.00018 0.00008 0.00007 0.00011 -0.00012 -0.00006 0.00012 -0.00006 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00005 -0.00029 -0.00032 -0.00051 -0.00028 -0.00038 -0.00008 0.00002 0.00000 -0.00008 -0.00041 -0.00028 -0.00025 -0.00013 0.00025 0.00008 0.00009 -0.00008 -0.00010 -0.00017 0.00005 -0.00002 0.00038 0.00025 0.00055 0.00043 0.00058 0.00045 -0.00022 -0.00009 -0.00005 0.00008 -0.00007 -0.00006 0.00001 0.00002 0.00000 0.00006 -0.00010 -0.00003 0.00020 0.00010 0.00007 -0.00003 -0.00006 0.00005 -0.00007 0.00004 0.00009 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00005 0.00007 -0.00001 0.00008 -0.00002 0.00007 0.00036 0.00030 0.00005 -0.00018 -0.00023 0.00011 0.00017 -0.00001 -0.00009 -0.00030 0.00000 0.00010 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00011 0.00011 -0.00004 -0.00010 0.00001 -0.00003 -0.00022 0.00012 0.00001 -0.00003 0.00002 -0.00004 0.00011 -0.00050 0.00010 0.00040 -0.00011 -0.00011 0.00015 -0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00009 -0.00008 0.00013 -0.00005 -0.00008 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00012 0.00011 -0.00011 0.00023 -0.00011 0.00008 -0.00007 -0.00001 -0.00012 -0.00003 0.00015 0.00191 0.00209 0.00178 -0.00106 -0.00099 0.00001 -0.00006 0.00005 0.00003 0.00010 0.00022 0.00009 0.00021 0.00001 -0.00010 0.00002 -0.00009 0.00007 0.00003 0.00007 0.00002 -0.00019 -0.00031 -0.00038 -0.00049 -0.00057 -0.00069 -0.00013 -0.00007 -0.00002 0.00004 -0.00005 -0.00006 0.00000 -0.00001 -0.00010 -0.00004 -0.00002 0.00003 0.00015 0.00010 0.00009 0.00004 -0.00006 -0.00001 -0.00005 0.00000 0.00006 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00004 0.00006 -0.00002 0.00001 -0.00004 -0.00001 3.43524 3.53687 3.45222 2.38087 2.56277 2.57473 2.84498 2.68671 2.68767 2.90475 2.08544 2.08786 2.66713 2.06936 2.66108 2.06941 2.68308 2.67262 2.07010 2.67665 2.07001 2.07073 2.65318 2.67692 2.06702 2.66498 2.06637 2.06922 1.72483 2.08681 2.14526 2.05876 2.07916 1.99367 1.84140 1.87113 1.94466 1.89980 1.91039 2.11342 2.12914 2.04055 2.09979 2.10491 2.07846 2.10322 2.05947 2.12050 2.08194 2.09335 2.10786 2.09644 2.09308 2.09366 2.09454 2.09444 2.09420 2.09322 2.09410 2.09586 2.10197 2.08532 2.09590 2.07084 2.09467 2.11767 2.06211 2.11121 2.10987 2.14276 2.02221 2.11821 1.38533 -2.75609 -0.72099 0.10498 -3.04612 -3.13864 0.01254 -0.00184 3.13644 -3.08463 0.04385 0.05351 -3.10120 3.13829 0.00479 0.00018 -3.13331 -3.14019 0.00021 -0.00191 3.13849 -0.10704 3.04780 -2.19157 0.96327 1.98325 -1.14509 0.00166 -3.13861 3.13527 -0.00500 0.00179 -3.13971 -3.13857 0.00312 -0.00428 3.13713 3.12766 -0.01411 -0.00179 3.14040 3.13848 -0.00252 0.00007 3.14107 3.14157 -0.00062 -3.13703 0.00767 0.00474 -3.13374 0.00547 -3.13521 -3.13927 0.00323 -0.00726 3.13782 3.13343 -0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000022 0.004423 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.767803e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 14 6 10 7 10 17 7 8 9 7 18 19 11 20 12 21 14 13 22 13 23 24 15 16 25 17 26 27 1.8177 1.8715 1.8268 1.26 1.3563 1.3624 1.5054 1.4218 1.4223 1.5373 1.1036 1.1048 1.4114 1.0951 1.4082 1.0951 1.4198 1.4143 1.0955 1.4164 1.0954 1.0958 1.4041 1.4165 1.0938 1.4103 1.0935 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 10 7 7 8 2 2 2 7 7 18 3 3 5 5 5 11 5 5 12 2 2 4 8 8 13 9 9 13 11 11 12 1 1 10 14 14 16 15 15 17 4 4 16 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 17 8 9 9 7 18 19 18 19 19 5 6 6 11 20 20 12 21 21 4 14 14 13 22 22 13 23 23 12 24 24 10 15 15 16 25 25 17 26 26 16 27 27 98.8383 119.5587 122.9139 117.9599 119.1259 114.2312 105.4983 107.2363 111.415 108.8277 109.4636 121.0961 121.9819 116.9174 120.3092 120.6045 119.0847 120.5062 117.9938 121.5 119.2792 119.9428 120.7756 120.1177 119.9234 119.9588 120.0081 120.0048 119.9871 119.9328 119.9841 120.0831 120.4334 119.4869 120.0797 118.657 120.0028 121.34 118.1455 120.9675 120.887 122.778 115.8658 121.3559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 17 17 10 10 8 8 9 9 7 7 9 9 7 7 8 8 2 2 18 18 19 19 5 5 20 20 5 5 21 21 2 2 4 4 8 8 22 22 9 9 23 23 1 1 10 10 14 14 25 25 15 15 26 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 10 10 17 17 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 7 18 19 4 14 2 14 16 27 3 6 3 6 11 20 11 20 12 21 12 21 3 5 3 5 3 5 13 22 13 22 13 23 13 23 1 15 1 15 12 24 12 24 11 24 11 24 16 25 16 25 17 26 17 26 4 27 4 79.2639 -158.0316 -41.4117 6.0758 -174.4728 -179.8317 0.7216 -0.1085 179.7033 -176.7417 2.5 3.0608 -177.6975 179.8097 0.2803 0.0094 -179.52 -179.9236 0.0107 -0.1134 179.8209 -6.1218 174.6438 -125.5461 55.2195 113.6649 -65.5696 0.1023 -179.8254 179.6388 -0.2889 0.1054 -179.8889 -179.8266 0.1791 -0.2399 179.7468 179.2031 -0.8101 -0.1109 179.926 179.8167 -0.1464 0.0073 179.9703 180.0016 -0.0354 -179.7418 0.4388 0.2713 -179.5481 0.314 -179.6353 -179.8691 0.1816 -0.4148 179.7836 179.5346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,16,8,9,15,17,6,5,14,7,10,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:27ClSO1N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s3s5s6;s5;s5;s2s4;s8;s9;s11s12;s1s10;s14;s15;s4s16;s6;s6;s8;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239645 0.000000 4.956347 2.835035 0.000000 4.003183 2.661387 3.428564 0.000000 6.966551 4.094414 2.372253 4.578336 0.000000 4.969717 1.800098 2.381761 2.896652 2.549653 0.000000 5.469644 2.702958 1.207660 3.398172 1.497926 1.510760 0.000000 7.803608 4.768502 3.580338 4.904231 1.401281 2.998720 2.536555 0.000000 7.723614 5.080018 2.875058 5.732230 1.403317 3.760900 2.488134 2.427574 0.000000 2.740052 1.758709 3.270293 1.356983 4.845371 2.821992 3.432206 5.425157 5.883555 0.000000 9.178853 6.135979 4.754328 6.245269 2.422636 4.365043 3.810966 1.397518 2.797452 6.815677 0.000000 9.111241 6.380213 4.251546 6.915845 2.425991 4.918913 3.780260 2.801544 1.397247 7.186592 2.424044 0.000000 9.762511 6.827997 5.023872 7.134334 2.798165 5.161744 4.295454 2.423538 2.420561 7.586908 1.399339 1.398533 0.000000 1.711835 2.763552 4.231770 2.419675 6.108960 4.159426 4.651167 6.788407 7.024090 1.408082 8.171924 8.369727 8.875208 0.000000 2.679454 4.053173 5.122092 2.807707 6.975055 5.215911 5.596316 7.567635 7.895747 2.419009 8.917505 9.199395 9.654867 1.400389 0.000000 3.977007 4.519639 5.211772 2.422235 6.776340 5.247759 5.562290 7.184020 7.769554 2.761561 8.469361 8.973762 9.284959 2.411733 1.396758 0.000000 4.466334 3.931888 4.437289 1.357412 5.643380 4.228111 4.562573 5.901119 6.734960 2.333666 7.162489 7.865902 8.052502 2.754539 2.411257 1.405251 0.000000 5.614047 2.383461 3.172329 3.910848 2.770349 1.109068 2.183651 3.033354 3.887670 3.742001 4.251079 4.894637 5.042607 5.019851 6.160244 6.260170 5.248275 0.000000 5.387142 2.437733 3.059153 2.495377 2.910789 1.114503 2.167845 2.906075 4.276806 2.889104 4.264071 5.293393 5.287748 4.293938 5.139889 4.913301 3.723417 1.778678 0.000000 7.528371 4.482954 3.881166 4.367269 2.168066 2.718159 2.768628 1.089606 3.418677 5.010432 2.155110 3.891057 3.407958 6.410023 7.136361 6.679698 5.342698 2.791296 2.261719 0.000000 7.358971 5.036218 2.615692 5.876960 2.161605 4.053383 2.671177 3.414522 1.093091 5.839468 3.890388 2.167335 3.414826 6.826412 7.723154 7.740431 6.860066 4.266897 4.744306 4.317981 0.000000 9.904115 6.821297 5.693618 6.754696 3.409403 5.022468 4.691391 2.157871 3.886261 7.436920 1.088837 3.410172 2.160095 8.821293 9.509761 8.964573 7.604377 4.847702 4.732124 2.478731 4.979153 0.000000 9.790214 7.206522 4.934678 7.829299 3.412728 5.860635 4.645479 3.890626 2.157998 8.032063 3.411562 1.089086 2.161186 9.143242 9.974201 9.797166 8.752431 5.825986 6.314053 4.980121 2.495418 4.310227 0.000000 10.851615 7.904263 6.092572 8.172863 3.887829 6.222227 5.385070 3.410049 3.408014 8.664308 2.160421 2.160156 1.089668 9.957416 10.715236 10.302851 9.051859 6.046757 6.306936 4.305300 4.315847 2.487068 2.489582 0.000000 2.822254 4.928345 6.008396 3.899608 7.978425 6.225359 6.575823 8.627320 8.833893 3.413951 9.976167 10.157257 10.672922 2.165711 1.091913 2.168048 3.410384 7.140147 6.206025 8.219772 8.581035 10.588329 10.888512 11.735835 0.000000 4.843354 5.606358 6.140720 3.399419 7.660154 6.269247 6.519271 8.012330 8.625977 3.848764 9.243899 9.783416 10.061717 3.404988 2.164122 1.087602 2.170850 7.290833 5.863232 7.494756 8.604328 9.692426 10.591278 11.048279 2.508922 0.000000 5.561876 4.744958 4.929637 2.085128 5.777694 4.683309 4.931029 5.831316 6.887291 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71702 -88.09353 -18.76238 -14.01151 -9.99332 -9.97544 -9.97270 -9.94620 -9.93438 -9.93423 -9.92291 -9.92132 -9.92080 -9.91888 -9.91774 -9.91632 -9.91592 -9.19819 -7.69769 -7.02359 -7.01001 -7.00937 -5.72116 -5.71445 -5.70691 -0.99067 -0.89190 -0.82898 -0.79956 -0.76598 -0.73233 -0.71204 -0.69381 -0.68918 -0.63643 -0.58831 -0.57642 -0.56413 -0.55143 -0.50692 -0.47604 -0.47056 -0.46410 -0.43875 -0.43443 -0.42182 -0.41574 -0.40489 -0.39528 -0.38908 -0.38886 -0.37528 -0.36610 -0.35483 -0.34745 -0.33324 -0.32339 -0.32064 -0.31356 -0.29857 -0.28122 -0.27474 -0.24554 -0.24353 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0.75154 0.92016 0.14975 0.23212 -0.03252 1.17430 0.81396 0.74720 0.63246 0.91849 0.85972 0.84097 -0.04026 0.01772 0.13944 1.17440 0.81409 0.76082 0.46552 0.91860 0.88034 0.81699 0.15829 -0.04098 0.16521 1.17436 0.81417 0.75572 0.49640 0.90254 0.90927 0.82184 0.04251 0.12136 0.13838 1.17441 0.81418 0.76928 0.48630 0.88839 0.87297 0.82737 0.15840 0.16314 0.19999 0.50059 0.20545 0.49188 0.20306 0.51930 0.24531 0.51286 0.21884 0.51855 0.24598 0.51823 0.24376 0.51818 0.24444 0.51210 0.22421 0.51554 0.24709 0.51573 0.24076 -1.6736 -1.4930 -2.4440 3.3171 -87.6160 -111.6718 -110.9189 -9.0107 -0.4271 2.0005 15.7862 -8.2696 -7.5166 -9.0107 -0.4271 2.0005 -134.2035 -47.6789 -49.4300 -17.6813 -67.0337 -6.4096 -64.7073 -14.5762 -24.2913 2.2299 -6328.1014 -884.4710 -698.5225 -213.4545 -72.9529 -207.8936 -118.3312 -89.7325 -135.3793 -1352.3661 -1257.8030 -267.3787 -28.4000 -44.2298 -39.9542 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 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,16,8,9,15,17,6,5,14,7,10,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:27ClSO1N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s3s5s6;s5;s5;s2s4;s8;s9;s11s12;s1s10;s14;s15;s4s16;s6;s6;s8;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252396 0.000000 5.304519 3.043816 0.000000 4.083436 2.756851 3.412325 0.000000 7.195286 4.265827 2.411050 4.373281 0.000000 5.036878 1.871477 2.450041 2.860752 2.593230 0.000000 5.705527 2.868314 1.260000 3.300016 1.505406 1.537287 0.000000 7.953752 4.842199 3.706398 4.926110 1.421752 2.979691 2.571697 0.000000 8.058905 5.371594 2.829265 5.307369 1.422300 3.889088 2.509372 2.452102 0.000000 2.816779 1.826813 3.401021 1.356279 4.820066 2.808959 3.467917 5.472338 5.792197 0.000000 9.353127 6.252236 4.867888 6.182385 2.457408 4.390870 3.856966 1.411409 2.826420 6.832970 0.000000 9.440305 6.668267 4.237056 6.489084 2.457502 5.050403 3.814301 2.829291 1.408176 7.089921 2.450656 0.000000 10.022881 7.044643 5.082304 6.868342 2.838579 5.254569 4.343029 2.448571 2.446300 7.542182 1.414283 1.416449 0.000000 1.817664 2.818218 4.448958 2.413709 6.155278 4.175168 4.758008 6.879854 7.021375 1.419811 8.235470 8.352170 8.892711 0.000000 2.790647 4.128183 5.299131 2.817998 6.949693 5.229674 5.664966 7.673679 7.709609 2.446538 8.956951 8.986264 9.550438 1.404061 0.000000 4.104957 4.621833 5.287483 2.434262 6.616585 5.243249 5.541235 7.261464 7.318102 2.795026 8.433887 8.481761 8.987919 2.425996 1.416507 0.000000 4.572584 4.032034 4.414723 1.362429 5.383842 4.195077 4.455227 5.934124 6.144822 2.349220 7.068883 7.245935 7.658402 2.755133 2.424895 1.410300 0.000000 5.658927 2.413300 3.205291 3.893044 2.856122 1.103567 2.195441 2.895500 4.193664 3.733348 4.231818 5.204613 5.222160 5.036062 6.176442 6.264270 5.229687 0.000000 5.317877 2.438917 3.113284 2.400834 2.892500 1.104795 2.163340 2.974831 4.225334 2.768197 4.322288 5.260243 5.301706 4.174102 5.029556 4.813808 3.630807 1.803036 0.000000 7.602160 4.445070 4.065368 4.664555 2.192212 2.613280 2.815652 1.095057 3.451246 5.149959 2.166527 3.924235 3.434262 6.567576 7.409284 7.051496 5.737066 2.350261 2.433769 0.000000 7.748364 5.371488 2.463134 5.316346 2.164320 4.191966 2.666904 3.433278 1.095082 5.692458 3.921184 2.189433 3.449092 6.782792 7.433171 7.117682 6.083146 4.639201 4.645125 4.343460 0.000000 10.026783 6.883005 5.838094 6.813069 3.449099 5.020080 4.744163 2.175927 3.921871 7.489348 1.095456 3.443312 2.178893 8.905718 9.622182 9.068381 7.680732 4.727512 4.827986 2.490194 5.016619 0.000000 10.171187 7.544232 4.888261 7.302834 3.449327 6.020903 4.682755 3.924697 2.173851 7.902591 3.443116 1.095408 2.181108 9.097403 9.671827 9.148881 7.969728 6.215561 6.266099 5.019628 2.528183 4.348123 0.000000 11.115917 8.128272 6.153900 7.893878 3.934364 6.323110 5.438725 3.440704 3.439080 8.613132 2.179437 2.182453 1.095786 9.964638 10.587258 9.969020 8.626470 6.241493 6.327498 4.335760 4.358413 2.508959 2.513209 0.000000 2.915716 4.987021 6.218043 3.911696 7.990338 6.243435 6.672875 8.749446 8.706931 3.438605 10.038851 10.000253 10.609524 2.168829 1.093840 2.194253 3.430576 7.157713 6.091641 8.484258 8.364080 10.712554 10.649578 11.648279 0.000000 4.980265 5.714693 6.200633 3.417962 7.465767 6.265786 6.484525 8.093877 8.077223 3.887989 9.189795 9.174482 9.686766 3.426833 2.190014 1.093471 2.183555 7.295960 5.771743 7.919198 7.855287 9.807397 9.783775 10.623322 2.548083 0.000000 5.666026 4.842501 4.817511 2.087326 5.394138 4.629152 4.743161 5.827297 6.066986 3.314152 6.806899 7.013029 7.347140 3.849078 3.432716 2.189773 1.095000 5.638296 3.912466 5.693908 6.093687 7.369603 7.706825 8.240137 4.362434 2.541421 0.000000 0.9055760 0.1723797 0.1600390 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= 194 195 195 195 195 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 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= 8515 NPrTT= 42580 LenC2= 7266 LenP2D= 23098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1488.16157703183 -1488.13874574739 0.022831284436 -1488.37362660039 -0.234880853003 -1488.38756554017 -0.013938939773 -1488.44325402520 -0.055688485028 -1488.44742498273 -0.004170957531 -1488.44777906396 -0.000354081231 -1488.44782470440 -0.000045640447 -1488.44783328801 -0.000008583607 -1488.44787893776 -0.000045649745 -1488.44787865319 0.000000284564 -1488.44787926426 -0.000000611064 -1488.44787943527 -0.000000171012 -1488.44787947326 -0.000000037997 -1488.44787947422 -0.000000000959 -1488.44787947441 -0.000000000189 -1488.44787947442 -0.000000000004 -1488.44787947442 -0.000000000003 -1488.44787947 18 1.483962346207e+03 -6.126723049424e+03 1.844606681407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58438895e-01 -5.87406319e-01 -9.61544652e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014049800 0.038493558 0.027024053 0.015658560 0.046027598 0.010035141 0.032215147 -0.025244551 0.064993769 0.001084711 -0.006866472 -0.001833049 0.010139000 0.000654658 0.003554080 -0.009153830 -0.003472170 -0.022050448 -0.043085663 0.013283017 -0.052367026 0.002602234 0.002663642 -0.009214573 0.000322062 -0.000674993 0.011520809 -0.005086176 -0.015295361 -0.009643797 -0.003224627 -0.001699843 -0.009630794 -0.003741231 -0.000091292 0.009520537 -0.011090812 -0.002079690 -0.002672771 -0.005614577 -0.028978368 -0.018256705 0.004550892 0.001233275 0.002527466 -0.000380614 -0.010796336 -0.005727694 -0.004093175 -0.002725868 -0.003691584 0.002332470 -0.001883629 0.003167511 0.003152241 0.000957134 0.006062534 0.002205279 0.000137101 -0.003280886 0.001798115 0.000368757 0.000756549 -0.001682339 -0.000966381 -0.004112199 -0.002741878 -0.000025009 0.003339930 -0.004038680 -0.000751292 -0.000640837 0.001265886 0.001008596 0.001161332 0.001975907 -0.003626248 -0.001012600 0.000581299 0.000350166 0.000471249 0.064993769 0.015240482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1488.46733712693 -1488.46774892474 -0.000411797807 -1488.46774478956 0.000004135180 -1488.46775184649 -0.000007056938 -1488.46791305190 -0.000161205402 -1488.46791146163 0.000001590270 -1488.46791354590 -0.000002084273 -1488.46791352400 0.000000021899 -1488.46791357882 -0.000000054819 -1488.46791358008 -0.000000001259 -1488.46791358030 -0.000000000222 -1488.46791358032 -0.000000000019 -1488.46791358034 -0.000000000024 -1488.46791358 13 1.482982173008e+03 -6.086585593144e+03 1.825178974710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.03877 -0.00284 0.03689 -0.00357 -0.10058 -0.04482 -0.06989 -0.07560 -0.08522 0.00444 -0.00200 0.06016 0.01162 0.00839 -0.05115 0.01115 0.00239 0.01969 0.00547 -0.10557 0.00504 -0.02143 -0.00953 1 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97492 1.00970 1.09288 0.92664 1.79842 1.78843 1.80040 0.22754 0.22832 0.22784 0.86941 0.74210 0.88975 0.87204 0.68482 0.92902 0.74108 1.22729 0.97867 1.00649 1.09077 0.84129 1.78954 1.79507 1.80991 0.21223 0.21137 0.20904 0.58700 0.65701 0.84732 0.32392 0.49228 0.87478 1.13256 0.85912 0.97876 0.86770 1.25462 1.02590 1.08032 0.38778 0.35850 0.24930 1.15968 0.83039 0.88098 0.73938 1.13543 0.92182 0.88673 0.30340 -0.14182 0.28101 1.17438 0.81390 0.75435 0.46741 0.88319 0.80547 0.91103 -0.05922 0.17079 -0.21662 1.17428 0.81408 0.71233 0.87827 0.81151 0.93295 0.92565 0.16905 0.20730 0.21854 1.17465 0.81380 0.79391 0.32572 0.88724 0.71676 0.84776 0.02368 0.13705 0.05594 1.17440 0.81400 0.75361 0.57192 0.90981 0.77963 0.91786 0.05682 0.23003 0.12720 1.17441 0.81401 0.75668 0.55811 0.90611 0.75642 0.93782 0.07793 0.18335 0.17757 1.17439 0.81404 0.74913 0.60325 0.88473 0.86866 0.80926 0.05059 0.06184 0.23268 1.17441 0.81412 0.75467 0.52925 0.89999 0.78141 0.92531 0.03980 0.19430 0.12938 1.17442 0.81414 0.75591 0.52838 0.90551 0.78360 0.91649 0.04285 0.22722 0.07675 1.17445 0.81414 0.75986 0.52911 0.92180 0.76845 0.90175 0.15752 0.20741 -0.01277 1.17446 0.81395 0.74514 0.67543 0.88712 0.82386 0.83594 -0.07352 -0.03150 0.20754 1.17442 0.81412 0.76175 0.47840 0.93602 0.89564 0.77299 0.16382 -0.08786 0.20591 1.17439 0.81419 0.75648 0.50781 0.90247 0.92637 0.78787 0.00114 0.10135 0.20879 1.17442 0.81420 0.76972 0.48549 0.90849 0.89175 0.78352 0.15314 0.15012 0.21022 0.50473 0.22218 0.49537 0.19853 0.51808 0.23739 0.50942 0.21208 0.51538 0.25298 0.51510 0.25029 0.51522 0.25037 0.51003 0.22388 0.51221 0.25032 0.51548 0.23776 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 N C C C C C C C C C C C C C H H H H H H H H H H -0.030069 0.304938 -0.194540 0.002998 0.295324 -0.843950 0.223493 -0.335271 -0.342414 -0.248569 -0.242642 -0.225258 -0.221706 -0.058421 -0.115200 -0.180861 -0.341077 0.273096 0.306098 0.244528 0.278502 0.231642 0.234618 0.234415 0.266094 0.237466 0.246763 0.00000 -7.66865181e-01 -1.04649928e+00 -1.04591286e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9492 -2.6599 -2.6584 4.2358 -89.6025 -109.2426 -113.2661 -9.1175 1.4747 -3.0984 14.4346 -5.2056 -9.2290 -9.1175 1.4747 -3.0984 -155.8838 -76.9872 -26.9540 -27.0625 -90.2440 -4.3784 -69.6824 -22.7243 -11.2305 10.9029 -6466.4735 -1105.9150 -562.2280 -279.8359 20.2760 -324.4096 -26.2733 -40.7054 -64.9717 -1372.4202 -1262.7283 -293.8334 -53.6568 -29.0748 -65.8560 0 -1488.4679136 3.593E-9 4.615E-5 10.7317507,-3.8702086,-6.8615421,-6.7786207,1.0964238,-2.3035562 C01 [X(C13H10Cl1N1O1S1)] -0.7668652 -1.0464993 -1.0459129 @ 0.000037634 0.000046968 0.000016851 0.000055692 0.000011894 0.000021583 -0.000085929 0.000018465 -0.000136698 0.000037490 0.000100309 0.000038235 -0.000065208 -0.000023954 0.000008268 -0.000115199 -0.000071692 0.000067951 0.000176548 0.000031617 0.000119129 -0.000014430 -0.000012027 0.000005638 0.000035313 0.000019741 -0.000020344 -0.000075937 -0.000049665 -0.000055169 0.000013829 0.000014823 0.000003993 -0.000016723 -0.000000963 -0.000011881 0.000007447 -0.000006480 0.000026162 -0.000034293 -0.000098210 -0.000034898 0.000039141 0.000081731 0.000025404 -0.000056509 0.000001217 -0.000029109 0.000040642 -0.000074732 -0.000005655 -0.000001579 0.000001756 -0.000010121 0.000028036 0.000014352 -0.000031944 0.000000533 0.000005456 0.000005702 -0.000004400 -0.000006883 0.000008368 -0.000003055 0.000003917 0.000011496 0.000007898 -0.000001312 0.000004854 0.000002989 0.000001450 0.000005739 -0.000007355 -0.000020174 -0.000017133 0.000003291 -0.000000418 -0.000008777 -0.000005865 0.000012811 -0.000007647 253.66319999999985 AuxInfo=1/0/N:13,11,12,16,8,9,15,17,6,5,14,7,10,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:27ClSO1N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s3s5s6;s5;s5;s2s4;s8;s9;s11s12;s1s10;s14;s15;s4s16;s6;s6;s8;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264050 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.66319999999985 0 1 AuxInfo=1/0/N:13,11,12,16,8,9,15,17,6,5,14,7,10,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:27ClSO1N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s3s5s6;s5;s5;s2s4;s8;s9;s11s12;s1s10;s14;s15;s4s16;s6;s6;s8;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8686.inp" -scrdir="/scratch/" chk=000264050-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 000264050 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000176 0.000056 0.067798 0.030459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.661446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.9565314209 206 472 206 68 68 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 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,16,8,9,15,17,6,5,14,7,10,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:27ClSO1N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s3s5s6;s5;s5;s2s4;s8;s9;s11s12;s1s10;s14;s15;s4s16;s6;s6;s8;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252397 0.000000 5.304519 3.043816 0.000000 4.083436 2.756851 3.412326 0.000000 7.195286 4.265827 2.411051 4.373281 0.000000 5.036878 1.871477 2.450041 2.860752 2.593230 0.000000 5.705528 2.868314 1.260001 3.300017 1.505406 1.537287 0.000000 7.953752 4.842198 3.706398 4.926110 1.421751 2.979691 2.571697 0.000000 8.058905 5.371594 2.829265 5.307369 1.422300 3.889088 2.509372 2.452103 0.000000 2.816779 1.826813 3.401021 1.356280 4.820067 2.808960 3.467917 5.472338 5.792197 0.000000 9.353127 6.252236 4.867889 6.182385 2.457408 4.390870 3.856965 1.411410 2.826420 6.832971 0.000000 9.440305 6.668267 4.237056 6.489084 2.457502 5.050402 3.814300 2.829292 1.408176 7.089921 2.450656 0.000000 10.022881 7.044643 5.082304 6.868342 2.838578 5.254568 4.343029 2.448572 2.446299 7.542183 1.414283 1.416449 0.000000 1.817664 2.818218 4.448958 2.413709 6.155279 4.175169 4.758008 6.879853 7.021375 1.419811 8.235470 8.352170 8.892711 0.000000 2.790646 4.128183 5.299131 2.817998 6.949693 5.229674 5.664966 7.673679 7.709609 2.446538 8.956951 8.986264 9.550438 1.404061 0.000000 4.104956 4.621833 5.287482 2.434262 6.616585 5.243249 5.541235 7.261463 7.318102 2.795026 8.433888 8.481761 8.987919 2.425996 1.416507 0.000000 4.572584 4.032034 4.414723 1.362429 5.383842 4.195077 4.455227 5.934123 6.144822 2.349221 7.068884 7.245935 7.658401 2.755133 2.424895 1.410300 0.000000 5.658927 2.413300 3.205291 3.893044 2.856122 1.103566 2.195441 2.895500 4.193664 3.733348 4.231819 5.204614 5.222160 5.036062 6.176441 6.264270 5.229687 0.000000 5.317877 2.438916 3.113283 2.400835 2.892500 1.104795 2.163340 2.974831 4.225334 2.768197 4.322288 5.260243 5.301706 4.174102 5.029556 4.813808 3.630808 1.803035 0.000000 7.602160 4.445069 4.065368 4.664555 2.192211 2.613280 2.815652 1.095057 3.451246 5.149960 2.166527 3.924235 3.434262 6.567576 7.409284 7.051496 5.737066 2.350261 2.433769 0.000000 7.748364 5.371487 2.463134 5.316346 2.164320 4.191965 2.666903 3.433278 1.095082 5.692458 3.921185 2.189433 3.449092 6.782792 7.433170 7.117682 6.083145 4.639201 4.645124 4.343460 0.000000 10.026783 6.883005 5.838094 6.813069 3.449099 5.020080 4.744163 2.175926 3.921871 7.489348 1.095455 3.443312 2.178893 8.905717 9.622181 9.068380 7.680731 4.727511 4.827985 2.490194 5.016619 0.000000 10.171186 7.544232 4.888260 7.302834 3.449326 6.020902 4.682755 3.924698 2.173850 7.902591 3.443116 1.095407 2.181107 9.097403 9.671826 9.148881 7.969728 6.215560 6.266099 5.019628 2.528183 4.348123 0.000000 11.115917 8.128272 6.153901 7.893878 3.934364 6.323110 5.438725 3.440705 3.439080 8.613133 2.179437 2.182454 1.095787 9.964638 10.587258 9.969020 8.626470 6.241493 6.327499 4.335760 4.358414 2.508959 2.513210 0.000000 2.915715 4.987021 6.218043 3.911696 7.990339 6.243436 6.672875 8.749445 8.706931 3.438604 10.038852 10.000253 10.609524 2.168829 1.093841 2.194254 3.430577 7.157713 6.091641 8.484259 8.364080 10.712554 10.649578 11.648279 0.000000 4.980264 5.714692 6.200633 3.417961 7.465767 6.265786 6.484524 8.093876 8.077222 3.887988 9.189795 9.174482 9.686765 3.426832 2.190014 1.093471 2.183554 7.295959 5.771743 7.919198 7.855286 9.807396 9.783774 10.623322 2.548083 0.000000 5.666026 4.842501 4.817511 2.087326 5.394139 4.629152 4.743162 5.827296 6.066985 3.314152 6.806900 7.013029 7.347139 3.849078 3.432716 2.189773 1.094999 5.638296 3.912467 5.693909 6.093687 7.369603 7.706825 8.240138 4.362435 2.541420 0.000000 C13H10ClNOS 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 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,16,8,9,15,17,6,5,14,7,10,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:27ClSO1N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s3s5s6;s5;s5;s2s4;s8;s9;s11s12;s1s10;s14;s15;s4s16;s6;s6;s8;s9;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9055761 0.1723797 0.1600390 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= 8515 NPrTT= 42580 LenC2= 7266 LenP2D= 23098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1488.19497799793 -1488.10781039116 0.087167606772 -1488.38492258690 -0.277112195737 -1488.35967750923 0.025245077669 -1488.45913147943 -0.099453970207 -1488.46620717047 -0.007075691033 -1488.46763705598 -0.001429885513 -1488.46776766918 -0.000130613202 -1488.46780038507 -0.000032715893 -1488.46780207428 -0.000001689209 -1488.46795241644 -0.000150342160 -1488.46795258396 -0.000000167518 -1488.46795249668 0.000000087284 -1488.46795268514 -0.000000188461 -1488.46795270148 -0.000000016345 -1488.46795270198 -0.000000000494 -1488.46795270207 -0.000000000090 -1488.46795270208 -0.000000000010 -1488.46795270 18 1.482982063975e+03 -6.086585230357e+03 1.825178682258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746206. 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= 21321 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= 1.12D-14 1.19D-09 XBig12= 4.83D+02 1.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 1.41D+02 1.88D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 7.91D-01 9.06D-02. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 7.61D-04 4.13D-03. 72 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 1.77D-07 4.57D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 1.59D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 2.20D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.416 7.140 156.551 -20.903 4.378 123.682 429.222 33.876 329.813 -70.581 8.191 260.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1509.100S Tue Mar 6 03:30:20 2018 -100.71356 -88.10045 -18.75878 -14.01844 -9.99676 -9.98403 -9.98181 -9.95303 -9.94276 -9.93748 -9.93023 -9.92973 -9.92694 -9.92575 -9.92328 -9.92119 -9.91906 -9.19244 -7.70138 -7.01830 -7.00440 -7.00409 -5.72481 -5.71934 -5.71065 -0.95567 -0.89129 -0.80291 -0.79282 -0.75379 -0.72934 -0.70807 -0.69142 -0.68682 -0.63452 -0.58669 -0.57727 -0.56444 -0.55198 -0.50405 -0.47569 -0.46859 -0.46231 -0.43118 -0.42547 -0.41658 -0.41460 -0.40400 -0.39037 -0.38813 -0.38517 -0.37095 -0.36330 -0.35094 -0.34463 -0.32722 -0.31973 -0.31299 -0.31184 -0.30289 -0.28033 -0.27531 -0.24724 -0.24390 -0.24034 -0.22621 -0.20957 -0.19997 -0.09992 -0.07442 -0.05898 -0.05264 -0.02866 -0.01314 0.00134 0.03386 0.06978 0.08661 0.09536 0.10133 0.11225 0.12015 0.12352 0.12800 0.12814 0.14488 0.15177 0.15609 0.16922 0.19021 0.19600 0.20071 0.20687 0.21444 0.22730 0.24848 0.25005 0.25321 0.26061 0.26676 0.27268 0.28779 0.29981 0.30710 0.31646 0.32361 0.33023 0.33232 0.33556 0.34245 0.34847 0.35336 0.36016 0.36351 0.36783 0.37218 0.37974 0.38827 0.39329 0.39435 0.40234 0.40471 0.41416 0.42163 0.42934 0.45022 0.45747 0.45942 0.47162 0.47841 0.50351 0.50719 0.52438 0.53873 0.56168 0.57818 0.57909 0.59565 0.60468 0.61035 0.61387 0.62393 0.64868 0.66156 0.67962 0.68491 0.70152 0.72129 0.73353 0.74217 0.77035 0.79426 0.81766 0.83416 0.86002 0.87836 0.89541 0.89646 0.91487 0.92465 0.94147 0.95370 0.97207 1.00055 1.00410 1.02395 1.04200 1.09467 1.10703 1.11993 1.13260 1.15928 1.18474 1.22054 1.26750 1.30815 1.33195 1.36516 1.45517 1.47395 1.68322 5.12959 5.14751 5.24453 5.86935 5.90145 5.91444 7.49042 8.84398 22.27680 22.29270 22.46536 22.48878 22.53908 22.55918 22.57644 22.59961 22.62430 22.66220 22.67058 22.70833 22.75919 31.51961 41.54367 191.75527 217.74696 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 N C C C C C C C C C C C C C H H H H H H H H H H -0.030068 0.304835 -0.194451 0.003043 0.295216 -0.843882 0.223304 -0.335204 -0.342432 -0.248380 -0.242670 -0.225289 -0.221622 -0.058387 -0.115188 -0.180890 -0.341277 0.273119 0.306082 0.244570 0.278517 0.231676 0.234631 0.234374 0.266083 0.237489 0.246803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N C C C C C C C C C C C C C -0.030068 0.304835 -0.194451 0.003043 0.295216 -0.264681 0.223304 -0.090634 -0.063915 -0.248380 -0.010994 0.009341 0.012752 -0.058387 0.150896 0.056599 -0.094475 0.00000 8.65267555e-01 1.13122440e+00 -8.65298100e-01 2.47415946e+02 7.13990933e+00 1.56551072e+02 -2.09034539e+01 4.37821590e+00 1.23681777e+02 -2.8633 -0.0021 -0.0015 0.0016 5.4010 10.8427 16.2489 27.4320 32.8750 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 15.8753 27.3594 32.7232 59.3510 116.3514 122.1989 145.2142 155.7299 204.8761 233.4610 267.1348 305.9075 350.3481 398.4677 404.0290 408.1229 444.9945 447.6628 460.6243 515.0115 553.1072 613.1031 629.4363 634.7548 696.8174 727.5190 731.2584 738.2782 759.5594 769.6301 792.6311 858.9214 888.9213 921.6633 951.5445 964.2944 983.8311 985.9799 989.7566 991.8108 1011.7380 1028.0724 1045.0183 1086.4462 1119.3313 1142.5265 1173.4128 1188.1539 1190.6514 1210.8416 1225.6745 1282.6582 1320.5139 1322.9707 1376.7423 1387.5982 1390.2130 1409.0307 1436.4808 1479.0946 1533.9071 1559.8272 1578.3544 1602.4690 1617.9567 3014.7444 3091.8884 3129.0490 3139.0255 3143.5551 3150.0902 3159.4148 3162.9775 3169.8623 3182.2890 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