Gaussian 09 GINC-KIMIK2020 CBGUSER 000140774 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.65649999999988 0 1 AuxInfo=1/0/N:16,13,14,9,10,11,12,6,7,15,8,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClSOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s1s13s14;s3;s6;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18648.inp" -scrdir="/scratch/" chk=000140774.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140774 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 16 15 4 5 8 16 6 7 11 12 9 17 10 18 9 10 19 20 13 21 14 22 15 23 15 24 25 26 27 1.7205 1.7822 1.7868 1.3611 1.4268 1.3948 1.3948 1.3926 1.3925 1.3949 1.0874 1.3949 1.0872 1.3948 1.3949 1.0846 1.0865 1.3948 1.087 1.3949 1.0871 1.3948 1.087 1.3949 1.087 1.0954 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 2 2 6 2 2 11 4 4 9 4 4 10 3 3 9 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 1 1 13 3 3 3 25 25 26 2 3 4 4 4 5 5 5 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 16 16 16 5 16 6 7 7 11 12 12 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 25 26 27 26 27 27 101.2731 117.0635 120.0021 119.9948 120.0032 119.8418 119.8267 120.3315 119.9965 121.2612 118.7412 119.9971 121.0507 118.9522 120.0102 119.9966 119.9932 120.0066 116.1631 123.8302 120.0034 119.6713 120.3253 119.8321 121.4371 118.7296 119.8318 121.1616 119.0065 120.0062 119.191 120.8027 120.0029 119.203 120.7941 119.98 120.0245 119.9954 111.5563 107.1652 111.5521 106.9666 112.2755 106.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 16 16 8 8 8 2 2 7 7 2 2 6 6 2 2 12 12 2 2 11 11 4 4 17 17 4 4 18 18 3 3 10 10 3 3 9 9 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 24 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 5 5 8 8 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 7 11 12 9 10 25 26 27 9 17 9 17 10 18 10 18 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 13 -60.0013 120.0012 -59.9983 119.9815 0.0057 179.9738 63.2111 179.9812 -63.2467 179.9881 -0.4032 -0.0145 179.5942 -179.991 -0.0337 0.0116 179.9689 179.9855 -0.4201 0.0058 179.6002 -179.984 -0.0257 -0.0043 179.954 0.0087 179.92 -179.6098 0.3015 -0.0029 179.9911 -179.9611 0.0329 179.9681 0.064 0.0 -179.9042 -179.971 0.035 -0.0029 -179.9968 0.0035 179.8891 -179.6019 0.2838 -0.0066 -179.984 -179.9658 0.0568 179.8789 -0.0143 -0.0049 -179.8981 -179.8773 0.0159 0.0997 179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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= 8001 NPrTT= 39707 LenC2= 6920 LenP2D= 22291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.99D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00813 0.01327 0.01889 0.01932 0.02110 0.02143 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02165 0.02166 0.02171 0.02176 0.02198 0.02206 0.02227 0.02453 0.09937 0.10715 0.14456 0.15265 0.15915 0.16000 0.16000 0.16006 0.16013 0.16018 0.16038 0.16103 0.16181 0.18767 0.21899 0.21992 0.22401 0.22893 0.23181 0.23640 0.24229 0.25000 0.25304 0.25683 0.27183 0.27733 0.30065 0.31915 0.34132 0.34206 0.34346 0.35122 0.35149 0.35168 0.35173 0.35191 0.35221 0.35329 0.35764 0.41030 0.42288 0.42398 0.42702 0.43082 0.46160 0.46347 0.46465 0.46530 0.46678 0.46720 0.47109 0.51857 0.55402 RFO step: Lambda=-6.44499751D-08. 1 2 3 0.00295808 0.00000391 0.00000000 0.00000192 0.00000082 0.00000082 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 3.45163 3.47951 3.48987 2.64457 2.77120 2.66816 2.67849 2.67168 2.67893 2.67001 2.06890 2.65948 2.06833 2.68205 2.68140 2.06681 2.06719 2.67128 2.06796 2.66859 2.07013 2.65964 2.06718 2.66200 2.06691 2.09228 2.07786 2.09205 1.78899 2.05535 2.09921 2.09184 2.09076 2.15280 2.03753 2.09269 2.10391 2.08762 2.09166 2.09751 2.08933 2.09635 2.17420 2.01104 2.09794 2.08367 2.08241 2.11707 2.09251 2.11738 2.07330 2.09649 2.10212 2.08457 2.09958 2.10050 2.08309 2.07922 2.10007 2.10388 2.07524 2.10194 2.10598 2.08051 2.07956 2.12312 1.94161 1.83322 1.94230 1.91512 1.91513 1.91489 -1.39152 1.80650 -0.24153 2.91969 0.00396 -3.13873 1.06768 3.13851 -1.07377 -3.09833 0.04517 -0.01313 3.13037 3.08946 -0.05191 0.00402 -3.13735 -3.12487 0.01804 -0.00350 3.13941 3.12034 -0.02691 -0.00233 3.13360 0.01256 -3.13803 -3.13095 0.00164 0.00549 -3.13876 -3.13633 0.00261 3.13748 0.00506 -0.00296 -3.13537 3.13663 -0.00238 -0.00602 3.13816 0.00609 -3.14050 -3.13681 -0.00022 0.00543 3.14022 -3.13055 0.00424 3.14101 -0.00294 0.00442 -3.13953 3.13643 -0.00280 0.00166 -3.13758 -0.00003 0.00007 0.00006 0.00004 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00014 0.00021 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00000 0.00002 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00005 0.00003 0.00007 -0.00001 -0.00022 0.00012 0.00009 0.00010 -0.00014 0.00006 -0.00002 -0.00009 0.00012 -0.00006 0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00015 -0.00013 0.00000 0.00007 -0.00007 -0.00005 0.00005 0.00000 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00006 -0.00005 -0.00001 0.00004 0.00000 0.00000 0.00010 -0.00017 0.00004 -0.00202 -0.00181 0.00213 0.00201 -0.00005 -0.00001 -0.00036 -0.00022 -0.00017 0.00016 0.00036 -0.00004 0.00016 -0.00019 -0.00022 0.00002 0.00000 0.00002 0.00007 0.00014 0.00018 -0.00001 -0.00001 -0.00013 -0.00013 0.00008 0.00004 -0.00013 -0.00017 -0.00003 -0.00009 -0.00001 -0.00007 -0.00005 0.00000 -0.00009 -0.00005 0.00003 0.00008 0.00007 0.00012 -0.00008 -0.00010 -0.00012 -0.00015 0.00006 0.00000 0.00006 0.00001 0.00024 0.00001 0.00026 0.00003 -0.00023 0.00000 -0.00017 0.00005 -0.00007 0.00017 0.00017 0.00004 -0.00002 0.00001 -0.00005 -0.00005 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00009 0.00000 -0.00010 0.00010 -0.00015 0.00003 0.00011 -0.00007 0.00000 0.00007 -0.00006 0.00005 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00008 -0.00007 -0.00001 0.00009 -0.00008 -0.00006 -0.00003 0.00009 -0.00008 0.00005 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00005 -0.00002 0.00003 -0.00138 -0.00136 0.00068 0.00090 0.00037 0.00022 -0.00014 -0.00018 -0.00014 0.00041 -0.00013 0.00039 -0.00015 -0.00006 -0.00014 -0.00004 -0.00012 0.00008 0.00013 -0.00016 -0.00011 0.00004 -0.00006 0.00027 0.00016 -0.00047 -0.00043 0.00007 0.00011 -0.00021 0.00006 -0.00014 0.00014 0.00005 0.00001 0.00021 0.00017 0.00027 0.00000 0.00013 -0.00014 0.00006 -0.00004 0.00001 -0.00009 -0.00027 0.00010 -0.00017 0.00020 -0.00056 -0.00007 -0.00046 0.00003 0.00067 0.00018 0.00029 -0.00020 -0.00012 0.00031 0.00038 0.00004 -0.00002 0.00001 -0.00009 -0.00005 -0.00008 -0.00006 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00005 0.00008 -0.00022 0.00002 0.00019 -0.00006 -0.00011 0.00017 -0.00010 -0.00010 0.00019 -0.00012 0.00007 0.00005 0.00002 -0.00009 0.00007 -0.00003 0.00023 -0.00020 0.00000 0.00016 -0.00015 -0.00010 0.00002 0.00009 -0.00011 0.00002 0.00009 0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00009 0.00004 -0.00005 0.00001 0.00008 0.00000 0.00000 0.00005 -0.00019 0.00007 -0.00340 -0.00317 0.00281 0.00291 0.00032 0.00021 -0.00050 -0.00040 -0.00031 0.00057 0.00024 0.00034 0.00001 -0.00026 -0.00036 -0.00002 -0.00012 0.00009 0.00019 -0.00002 0.00008 0.00003 -0.00008 0.00014 0.00003 -0.00039 -0.00039 -0.00006 -0.00006 -0.00025 -0.00003 -0.00015 0.00007 0.00000 0.00000 0.00012 0.00012 0.00030 0.00009 0.00020 -0.00002 -0.00002 -0.00014 -0.00012 -0.00024 -0.00021 0.00011 -0.00011 0.00021 -0.00033 -0.00006 -0.00020 0.00006 0.00044 0.00018 0.00012 -0.00014 3.45151 3.47983 3.49025 2.64462 2.77118 2.66817 2.67840 2.67163 2.67885 2.66995 2.06887 2.65946 2.06830 2.68206 2.68140 2.06679 2.06719 2.67125 2.06793 2.66857 2.07012 2.65963 2.06717 2.66199 2.06691 2.09230 2.07780 2.09210 1.78905 2.05543 2.09899 2.09186 2.09095 2.15274 2.03742 2.09286 2.10381 2.08752 2.09185 2.09738 2.08939 2.09641 2.17423 2.01096 2.09800 2.08363 2.08265 2.11687 2.09250 2.11754 2.07314 2.09639 2.10214 2.08466 2.09948 2.10051 2.08318 2.07924 2.10008 2.10385 2.07526 2.10201 2.10589 2.08055 2.07951 2.12312 1.94170 1.83322 1.94230 1.91517 1.91494 1.91495 -1.39492 1.80333 -0.23873 2.92260 0.00429 -3.13852 1.06718 3.13811 -1.07408 -3.09776 0.04541 -0.01279 3.13038 3.08920 -0.05227 0.00400 -3.13747 -3.12478 0.01823 -0.00352 3.13949 3.12038 -0.02699 -0.00219 3.13363 0.01217 -3.13843 -3.13101 0.00158 0.00524 -3.13878 -3.13648 0.00269 3.13748 0.00507 -0.00284 -3.13525 3.13693 -0.00229 -0.00582 3.13814 0.00607 -3.14064 -3.13693 -0.00046 0.00522 3.14032 -3.13066 0.00445 3.14068 -0.00301 0.00422 -3.13946 3.13687 -0.00263 0.00178 -3.13772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.008641 0.002959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 16 15 4 5 8 16 6 7 11 12 9 17 10 18 9 10 19 20 13 21 14 22 15 23 15 24 25 26 27 1.8265 1.8413 1.8468 1.3994 1.4665 1.4119 1.4174 1.4138 1.4176 1.4129 1.0948 1.4073 1.0945 1.4193 1.4189 1.0937 1.0939 1.4136 1.0943 1.4122 1.0955 1.4074 1.0939 1.4087 1.0938 1.1072 1.0996 1.1071 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 2 2 6 2 2 11 4 4 9 4 4 10 3 3 9 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 1 1 13 3 3 3 25 25 26 2 3 4 4 4 5 5 5 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 16 16 16 5 16 6 7 7 11 12 12 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 25 26 27 26 27 27 102.5018 117.7629 120.2758 119.8537 119.7918 123.3464 116.7417 119.9024 120.5452 119.6117 119.843 120.1782 119.7096 120.1121 124.5727 115.2243 120.2029 119.3853 119.3135 121.2992 119.8918 121.3169 118.7912 120.1201 120.4426 119.4372 120.2973 120.3496 119.3524 119.1307 120.325 120.5436 118.9027 120.4324 120.6637 119.2042 119.1501 121.6456 111.2463 105.0356 111.2858 109.7283 109.7288 109.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 16 16 8 8 8 2 2 7 7 2 2 6 6 2 2 12 12 2 2 11 11 4 4 17 17 4 4 18 18 3 3 10 10 3 3 9 9 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 5 5 8 8 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 7 11 12 9 10 25 26 27 9 17 9 17 10 18 10 18 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 -79.7282 103.505 -13.8389 167.2858 0.2272 -179.8362 61.1738 179.8235 -61.5222 -177.5213 2.5882 -0.7525 179.357 177.013 -2.9744 0.2304 -179.757 -179.042 1.0336 -0.2007 179.8749 178.7826 -1.5421 -0.1336 179.5418 0.7195 -179.796 -179.3903 0.0941 0.3143 -179.8376 -179.6984 0.1498 179.7641 0.2902 -0.1696 -179.6435 179.7157 -0.1363 -0.3447 179.8033 0.3488 -179.9375 -179.726 -0.0124 0.3112 179.9213 -179.3674 0.2427 179.9665 -0.1687 0.2535 -179.8817 179.7042 -0.1607 0.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.65649999999988 AuxInfo=1/0/N:16,13,14,9,10,11,12,6,7,15,8,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClSOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s1s13s14;s3;s6;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292314 0.000000 9.455934 5.933052 0.000000 6.867317 1.782178 4.150873 0.000000 4.505554 1.786760 6.522210 2.759284 0.000000 6.771952 2.758158 3.658715 1.394772 3.227329 0.000000 7.794917 2.758116 3.658619 1.394842 3.827363 2.415914 0.000000 8.470975 4.571961 1.361091 2.789783 5.223840 2.416059 2.416064 0.000000 7.626099 4.058411 2.386854 2.415910 4.500317 1.394931 2.789651 1.394800 0.000000 8.547454 4.058389 2.386745 2.415969 4.948332 2.789694 1.394919 1.394864 2.415837 0.000000 3.999292 2.758291 6.444630 3.225027 1.392598 3.713575 3.946332 5.246474 4.727836 4.912807 0.000000 3.999829 2.757987 7.455584 3.823664 1.392479 3.945888 5.053445 6.193090 5.238031 6.115891 2.415966 0.000000 2.702517 4.058398 7.323263 4.498287 2.411922 4.727745 5.238386 6.235326 5.627900 6.063228 1.394810 2.789677 0.000000 2.703206 4.058245 8.226925 4.945137 2.411885 4.912344 6.115923 7.050390 6.062817 7.073263 2.789652 1.394890 2.415854 0.000000 1.720467 4.571849 8.167400 5.221334 2.785089 5.246254 6.193301 7.069089 6.235186 7.050637 2.415924 2.416048 1.394771 1.394881 0.000000 9.639632 6.703850 1.426836 4.965443 7.106918 4.103298 4.793259 2.378153 2.708613 3.670813 7.085086 7.841165 7.804582 8.496855 8.480135 0.000000 6.297117 2.915568 4.525847 2.168370 3.048409 1.087366 3.409648 3.392778 2.141709 3.876856 3.758775 3.379807 4.595120 4.290699 4.822601 4.710672 0.000000 8.136128 2.911622 4.527754 2.166090 4.100819 3.408118 1.087194 3.394124 3.876713 2.143840 4.154081 5.403483 5.489747 6.486805 6.522953 5.761182 4.320652 0.000000 7.783365 4.868800 2.693752 3.371373 5.110770 2.111043 3.872533 2.192351 1.084634 3.422901 5.364061 5.629326 6.084881 6.319959 6.527793 2.408529 2.396130 4.959727 0.000000 9.372022 4.909121 2.634967 3.398368 5.843333 3.876193 2.151005 2.157909 3.402657 1.086513 5.687265 7.077142 6.823261 8.018578 7.907852 4.052377 4.963367 2.459068 4.333771 0.000000 4.843697 2.915862 5.978002 3.047179 2.167951 3.759063 3.380774 4.823263 4.595558 4.291704 1.087023 3.409438 2.141193 3.876468 3.392254 6.784361 4.102198 3.455474 5.367251 4.926397 0.000000 4.847514 2.910466 7.794330 4.095946 2.165034 4.152755 5.402397 6.521812 5.488552 6.485708 3.407743 1.087095 3.876653 2.144320 3.394400 8.129085 3.453741 5.765644 5.824567 7.477131 4.319936 0.000000 2.865700 4.904456 7.545888 5.151140 3.391951 5.397245 5.679514 6.570322 6.119378 6.369769 2.146178 3.876622 1.087024 3.406316 2.163284 8.049032 5.390470 5.878670 6.576340 7.015244 2.447491 4.963640 0.000000 2.866637 4.904293 9.056283 5.836510 3.391915 5.683294 7.074172 7.905249 6.820107 8.016090 3.876527 2.146319 3.406175 1.086951 2.163232 9.215106 4.921288 7.475272 6.959932 8.993510 4.963392 2.452363 4.313576 0.000000 8.878030 6.679416 2.093832 5.013186 6.802162 4.032004 5.013699 2.718326 2.717561 4.033022 6.673331 7.459070 7.224448 7.955907 7.847053 1.095357 4.506065 6.016185 2.227765 4.530544 6.448095 7.830618 7.414746 8.647877 0.000000 10.566995 7.737030 2.038847 5.977551 8.155475 5.182968 5.664929 3.273055 3.788598 4.425132 8.063817 8.916486 8.751217 9.542632 9.465962 1.094935 5.805471 6.563861 3.486087 4.583972 7.699893 9.221595 8.917922 10.264469 1.760301 0.000000 9.912941 6.679340 2.093749 5.013115 7.196559 4.032104 5.013481 2.718495 2.717920 4.032866 7.380383 7.811847 8.151044 8.543670 8.700809 1.095316 4.503626 6.016058 2.227352 4.530337 7.190093 7.955275 8.523574 9.183468 1.819090 1.760309 0.000000 0.7841684 0.1893213 0.1674192 -9.95324 -9.93715 -9.92812 -9.91959 -9.91913 -9.91822 -9.91741 -9.91240 -9.91157 -9.90705 -9.90679 -9.19146 -7.68693 -7.01675 -7.00338 -7.00274 -5.71023 -5.70463 -5.69556 -0.99940 -0.83629 -0.80302 -0.78554 -0.73464 -0.69925 -0.69613 -0.68925 -0.65608 -0.61634 -0.57260 -0.56694 -0.54811 -0.53003 -0.49791 -0.47232 -0.44581 -0.43852 -0.43219 -0.42986 -0.41210 -0.40730 -0.39331 -0.39113 -0.37820 -0.37384 -0.36647 -0.35285 -0.33265 -0.32992 -0.32788 -0.31746 -0.29640 -0.28227 -0.27684 -0.27483 -0.24484 -0.23871 -0.23200 -0.21277 -0.18393 -0.05297 -0.05124 -0.04523 -0.03127 0.02075 0.04335 0.04954 0.05343 0.08762 0.09207 0.10348 0.11374 0.11912 0.13121 0.13716 0.14537 0.15140 0.15735 0.16294 0.17235 0.17367 0.18431 0.20000 0.20442 0.21256 0.22062 0.22742 0.24275 0.25090 0.26585 0.28434 0.29204 0.29734 0.30652 0.31174 0.31672 0.32258 0.32941 0.33659 0.33930 0.35077 0.35466 0.35770 0.36291 0.37120 0.37875 0.38871 0.39692 0.40217 0.40802 0.41262 0.41761 0.42118 0.42818 0.43619 0.44045 0.45177 0.45597 0.47472 0.48073 0.49676 0.50518 0.52382 0.53073 0.57674 0.58523 0.61796 0.61919 0.62827 0.63580 0.64286 0.64865 0.66580 0.68668 0.70583 0.72362 0.73106 0.75619 0.76321 0.78384 0.78565 0.79550 0.81772 0.84946 0.86673 0.90607 0.91292 0.94355 0.95502 0.96614 0.99119 1.00624 1.03455 1.04099 1.04911 1.06117 1.06398 1.08266 1.10636 1.15268 1.17598 1.18904 1.21933 1.29752 1.31548 1.36476 1.45846 1.47753 1.80305 5.16314 5.17964 5.25865 5.86801 5.90019 5.90163 7.51815 8.84980 22.25770 22.29856 22.51126 22.51639 22.53468 22.56258 22.57183 22.63214 22.64201 22.68056 22.70156 22.78542 22.79957 41.56321 191.78982 217.76408 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71026 -88.08288 -18.79861 -9.96875 -9.96407 -9.95324 -9.93715 -9.92812 -9.91959 -9.91913 -9.91822 -9.91741 -9.91240 -9.91157 -9.90705 -9.90679 -9.19146 -7.68693 -7.01675 -7.00338 -7.00274 -5.71023 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7.216376 2.951588 4.661973 2.172506 3.489989 1.094814 3.438146 3.438633 2.175881 3.921158 3.683998 4.521664 4.813737 5.487059 5.589195 4.964855 0.000000 7.941071 2.948815 4.552671 2.178230 3.918708 3.437673 1.094511 3.440041 3.928797 2.173501 4.019677 5.156511 5.306332 6.212919 6.255250 5.862387 4.339166 0.000000 8.818981 4.998169 2.790104 3.437244 5.545692 2.169250 3.927897 2.196222 1.093710 3.459213 5.253509 6.764573 6.273510 7.590879 7.357854 2.590992 2.493187 5.022357 0.000000 9.453651 5.013191 2.560687 3.448550 5.849878 3.920082 2.185774 2.169134 3.442364 1.093912 5.519662 7.231960 6.687422 8.161500 7.906491 4.024448 5.014860 2.525058 4.353667 0.000000 4.969121 3.043087 5.260928 2.606280 2.182690 3.039362 3.069125 4.102256 3.773962 3.800078 1.094319 3.445963 2.171694 3.929155 3.422624 6.051941 3.397021 3.438742 4.511925 4.565236 0.000000 4.968088 2.889380 8.710173 4.570562 2.186106 5.217941 5.568504 7.323763 6.602331 6.879598 3.445798 1.095464 3.925301 2.170439 3.421127 9.453801 4.867110 5.511111 7.249026 7.722510 4.355722 0.000000 2.928114 5.057699 7.303679 5.065386 3.442959 5.295280 5.535597 6.338593 5.936328 6.157437 2.180899 3.923768 1.093904 3.447946 2.177679 7.891038 5.344841 5.754385 6.422375 6.794532 2.503736 5.019181 0.000000 2.930182 4.968270 10.075370 6.305620 3.447585 6.787696 7.224348 8.773685 8.038944 8.411579 3.928611 2.180643 3.448440 1.093762 2.179958 10.725423 6.387120 7.182646 8.573481 9.212971 5.022897 2.503174 4.349150 0.000000 9.967799 6.936827 2.133799 5.185249 7.286054 4.228540 5.127706 2.777458 2.877303 4.095245 6.631417 8.592365 7.449320 9.245883 8.718998 1.107188 4.761443 6.129752 2.388781 4.521846 5.681425 9.233237 7.265212 10.285419 0.000000 11.508867 7.938963 2.048441 6.110092 8.546206 5.367596 5.715815 3.326919 3.962075 4.427975 7.968271 9.911492 8.889134 10.672697 10.194952 1.099554 6.060522 6.601013 3.684994 4.484567 6.954720 10.489738 8.717044 11.732622 1.804656 0.000000 11.003848 6.923547 2.134196 5.191796 7.695693 4.229878 5.134410 2.780457 2.879616 4.099045 7.349916 8.990245 8.384218 9.860432 9.571005 1.107068 4.758517 6.137749 2.384837 4.524225 6.457465 9.446485 8.403488 10.872102 1.810802 1.804409 0.000000 0.8670164 0.1673844 0.1492771 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= 186 186 186 186 186 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39707 LenC2= 6801 LenP2D= 21770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1434.09279823199 -1434.16615337933 -0.073355147340 -1434.33802887840 -0.171875499074 -1434.33424529281 0.003783585587 -1434.34794930282 -0.013704010009 -1434.35334509576 -0.005395792936 -1434.35335860371 -0.000013507954 -1434.35337249343 -0.000013889711 -1434.35342842482 -0.000055931398 -1434.35342877933 -0.000000354510 -1434.35342869102 0.000000088317 -1434.35342900072 -0.000000309700 -1434.35342901543 -0.000000014717 -1434.35342901570 -0.000000000271 -1434.35342901577 -0.000000000067 -1434.35342901579 -0.000000000019 -1434.35342902 16 1.430224465797e+03 -5.759030620268e+03 1.705205518709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.92964032e-01 -7.86381595e-01 -4.09023486e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033388430 -0.031675893 0.005442012 0.004705425 0.037761542 -0.008062245 -0.025810843 0.001767409 0.022818327 0.001285588 -0.004735322 0.000008676 -0.004101699 -0.000726984 -0.000329664 -0.000214410 -0.003215492 -0.005582765 -0.005099724 0.004676222 0.007320797 0.006930170 -0.003480094 -0.009001890 0.016999240 -0.002125926 -0.014852342 -0.008626611 0.007181855 0.011957230 0.000065348 -0.004038059 0.010761525 0.004082111 0.003445116 -0.009279104 -0.001987924 -0.005634722 0.012180133 0.009352292 -0.001058466 -0.009575969 -0.020811795 0.020157143 -0.004709814 -0.014225176 -0.014651416 -0.002782970 0.004987618 0.000841583 -0.002849576 0.002807610 0.003907517 0.002435919 -0.004445355 -0.004749339 -0.001029951 -0.004936275 -0.000832775 0.003140426 -0.004527623 0.002201504 0.002240444 -0.002341062 0.003157656 -0.003698397 0.001891652 -0.003522553 0.004021528 0.004327408 -0.002196880 -0.002979679 0.007500694 -0.003847293 -0.003595798 -0.004710529 0.000538069 0.004348371 0.003515441 0.000855597 -0.008345223 0.037761542 0.010141226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1434.37238126839 -1434.37253610923 -0.000154840835 -1434.37253588707 0.000000222158 -1434.37253682247 -0.000000935399 -1434.37285565414 -0.000318831672 -1434.37285617877 -0.000000524623 -1434.37285598540 0.000000193364 -1434.37285625174 -0.000000266340 -1434.37285625918 -0.000000007442 -1434.37285625947 -0.000000000282 -1434.37285625956 -0.000000000090 -1434.37285625960 -0.000000000045 -1434.37285626 12 1.429068146356e+03 -5.694630323386e+03 1.673684934835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700003 -88.096639 -18.806171 -9.981094 -9.965462 -9.961936 -9.947302 -9.942676 -9.926004 -9.924235 -9.923766 -9.923105 -9.922822 -9.921765 -9.919525 -9.918002 -9.179020 -7.697906 -7.004756 -6.991034 -6.990770 -5.721367 -5.716023 -5.706949 -0.982254 -0.811204 -0.796243 -0.767670 -0.725836 -0.696835 -0.692867 -0.686244 -0.653162 -0.618183 -0.568761 -0.567108 -0.545306 -0.528639 -0.493330 -0.465851 -0.443609 -0.433438 -0.424651 -0.421743 -0.414709 -0.407167 -0.393136 -0.391518 -0.383946 -0.372688 -0.354264 -0.350562 -0.332651 -0.329621 -0.322191 -0.306028 -0.298363 -0.292376 -0.281348 -0.266411 -0.244784 -0.244052 -0.239844 -0.209480 -0.189753 -0.058360 -0.051916 -0.047852 -0.043451 -0.012852 0.012258 0.029495 0.032280 0.080744 0.085895 0.089753 0.096970 0.112641 0.131783 0.138263 0.142084 0.143034 0.146732 0.157127 0.158209 0.160620 0.179085 0.195026 0.198255 0.204253 0.212243 0.221120 0.230626 0.251678 0.262369 0.275307 0.286017 0.288487 0.292006 0.300809 0.309787 0.313654 0.322216 0.329215 0.337621 0.344179 0.350090 0.357046 0.362852 0.371422 0.376383 0.378999 0.392576 0.398010 0.398860 0.403405 0.403528 0.407597 0.417253 0.420091 0.427999 0.439286 0.444007 0.463918 0.475510 0.493015 0.504943 0.511970 0.525816 0.562959 0.576349 0.586423 0.602252 0.606822 0.623354 0.627696 0.641293 0.658831 0.684916 0.690198 0.713830 0.723796 0.747637 0.757090 0.774838 0.775976 0.800324 0.813409 0.851356 0.875263 0.900453 0.906933 0.942218 0.945977 0.957508 0.981102 1.009189 1.025399 1.030410 1.035122 1.042082 1.051141 1.077657 1.096152 1.136536 1.165122 1.174770 1.240768 1.270364 1.304035 1.331903 1.450745 1.464331 1.775738 5.143523 5.159136 5.254702 5.877580 5.908625 5.912404 7.507842 8.802052 22.252922 22.283970 22.500511 22.503269 22.520701 22.555273 22.557679 22.613960 22.623370 22.670321 22.679437 22.762142 22.765556 41.546470 191.774022 217.702228 137.016911 121.095986 29.116408 15.957314 15.956762 15.958306 15.956113 15.955790 15.954949 15.955260 15.955160 15.955019 15.954796 15.955364 15.955064 15.954640 21.398078 18.392546 20.479116 20.497543 20.497492 17.452144 17.460679 17.472831 2.541267 1.796256 1.612367 2.228791 1.996802 1.636524 1.625660 1.868153 1.828538 2.082067 1.470862 1.473935 1.647580 1.539831 1.400256 1.476935 1.386140 1.529147 1.170269 1.478851 1.295112 1.368766 1.264782 1.186662 1.367741 1.789166 1.059074 1.182738 1.569993 1.530948 1.585461 1.647587 1.648441 2.052889 1.779292 2.377734 1.530173 1.466580 1.159909 1.746012 1.830509 1.352907 1.612647 1.467208 1.613605 2.628606 2.073719 2.353710 1.929164 1.227924 1.721964 1.730149 1.381558 1.396523 1.212746 1.434261 1.297849 1.335036 1.442524 1.466222 1.206205 1.563631 1.435906 1.172305 0.992042 1.095889 1.478778 1.116759 1.289662 1.540857 1.383412 1.450315 1.783124 1.634634 1.348382 1.331744 1.522542 1.371697 1.550409 1.466047 1.804226 1.661211 1.509392 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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 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 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 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 C 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 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 1.22403 0.97452 1.01053 1.08675 0.92908 1.79004 1.79653 1.80102 0.22832 0.22803 0.22783 0.76131 0.84152 0.89716 0.72370 0.85564 0.94667 0.74104 1.22734 0.97811 1.00703 1.07800 0.86380 1.78806 1.79909 1.80828 0.21209 0.21097 0.20936 0.57280 0.70621 0.82587 0.26039 0.63041 0.84552 1.13233 0.85936 0.94584 0.90158 1.10641 1.11364 1.20884 0.30577 0.28821 0.40176 1.17440 0.81404 0.73844 0.61680 0.83296 0.85969 0.88685 0.11662 0.11682 0.11605 1.17447 0.81402 0.74658 0.62352 0.86920 0.85188 0.83919 0.02602 0.07934 0.16694 1.17442 0.81401 0.75580 0.53246 0.86992 0.84600 0.88425 0.06334 0.04821 0.20574 1.17443 0.81406 0.75743 0.52311 0.86709 0.87027 0.86343 0.01213 0.21742 0.10555 1.17449 0.81404 0.77869 0.31744 0.77325 0.85588 0.89363 0.03920 0.00582 0.01760 1.17432 0.81415 0.74763 0.52173 0.87854 0.88523 0.87270 0.09920 0.20754 0.13918 1.17435 0.81412 0.75121 0.53866 0.88555 0.85194 0.88818 0.12700 0.11585 0.19033 1.17437 0.81410 0.75385 0.51679 0.94163 0.85316 0.82151 0.12189 0.01571 0.12544 1.17438 0.81413 0.75356 0.52536 0.89360 0.87911 0.84202 -0.07028 0.20808 0.21392 1.17439 0.81409 0.75414 0.52130 0.89257 0.88234 0.83899 -0.06651 0.20397 0.21099 1.17439 0.81411 0.75522 0.51180 0.94215 0.84877 0.82207 0.15875 0.04408 0.13268 1.17450 0.81402 0.75077 0.63178 0.82250 0.84696 0.86518 -0.02554 0.07145 0.14302 1.17435 0.81432 0.74861 0.68913 0.93623 0.79610 0.90268 0.19937 0.10822 0.16897 0.51315 0.22829 0.51303 0.22571 0.51467 0.23893 0.51042 0.23242 0.51174 0.22733 0.51344 0.23990 0.51146 0.23327 0.51134 0.23195 0.51149 0.26504 0.51259 0.23800 0.51146 0.26417 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 C C C C C C C C C C C C C H H H H H H H H H H H -0.066513 0.235625 -0.263727 -0.272658 -0.191150 -0.194152 -0.204918 0.329964 -0.340213 -0.337193 -0.138456 -0.233882 -0.226269 -0.204027 -0.094640 -0.537978 0.258559 0.261255 0.246401 0.257153 0.260931 0.246667 0.255273 0.256711 0.223464 0.249403 0.224371 0.00000 -1.36160952e+00 -6.44701138e-01 -4.05237979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4609 -1.6387 -1.0300 3.9653 -106.0295 -103.9400 -106.4351 15.4772 -1.2557 3.1754 -0.5613 1.5282 -0.9669 15.4772 -1.2557 3.1754 -219.6412 -15.9412 15.4679 -72.9899 -12.4199 -43.9032 -46.5210 -0.8369 7.8343 -23.3632 -7297.7990 -1171.7780 -556.6351 468.9128 -187.8543 73.5086 152.7028 -127.6874 164.5323 -1312.2406 -1330.2777 -276.6836 70.0773 -50.3047 0.9494 0 -1434.3728563 7.623E-9 3.127E-5 -0.4173339,1.1361806,-0.7188468,11.5069554,-0.9335886,2.3608214 C01 [X(C13H11Cl1O1S1)] -1.3616095 -0.6447011 -0.405238 @ -0.000018228 0.000022660 0.000000459 -0.000006448 0.000082561 -0.000011139 -0.000036823 -0.000016818 -0.000019192 -0.000123199 -0.000066687 0.000057168 0.000138030 -0.000062253 0.000018593 0.000009418 -0.000023784 -0.000011853 0.000038931 0.000029384 -0.000014953 0.000039707 0.000010597 -0.000007214 0.000031792 0.000024166 -0.000028543 0.000009289 -0.000012406 -0.000001269 -0.000028971 0.000003524 0.000025438 -0.000039710 0.000042991 0.000025159 -0.000011001 0.000006700 -0.000008378 -0.000002169 -0.000012546 0.000016790 0.000007904 0.000000506 0.000000027 -0.000013408 -0.000009061 0.000012995 0.000008989 0.000023174 0.000008184 -0.000008403 -0.000024342 0.000013325 -0.000009408 0.000015238 0.000000018 -0.000017064 -0.000030300 -0.000005114 0.000003158 0.000000546 -0.000012702 -0.000007201 0.000006969 0.000023123 0.000005060 -0.000001361 -0.000006600 0.000000985 0.000008137 0.000026511 0.000002017 -0.000005628 -0.000039708 0.000016773 -0.000008768 -0.000031065 0.000009979 -0.000003196 -0.000030059 239.65649999999988 AuxInfo=1/0/N:16,13,14,9,10,11,12,6,7,15,8,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClSOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s1s13s14;s3;s6;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000140774 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.65649999999988 0 1 AuxInfo=1/0/N:16,13,14,9,10,11,12,6,7,15,8,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClSOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s1s13s14;s3;s6;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7418.inp" -scrdir="/scratch/" chk=000140774-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 000140774 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000045 0.063529 0.032036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.525705e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.5043437189 198 452 198 65 65 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 0 239.65649999999988 AuxInfo=1/0/N:16,13,14,9,10,11,12,6,7,15,8,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClSOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s1s13s14;s3;s6;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.479070 0.000000 10.076873 6.062734 0.000000 7.178694 1.841280 4.223211 0.000000 4.634715 1.846762 6.763027 2.876285 0.000000 7.472054 2.829356 3.758931 1.411928 3.559924 0.000000 7.878808 2.828001 3.682548 1.417395 3.805209 2.447693 0.000000 8.993890 4.667254 1.399448 2.827003 5.418316 2.445116 2.446290 0.000000 8.391352 4.150749 2.495388 2.453072 4.817414 1.412908 2.834301 1.419278 0.000000 8.760340 4.142571 2.379982 2.448486 4.999666 2.826384 1.407334 1.418934 2.460473 0.000000 4.113963 2.877463 6.279744 3.104670 1.413792 3.595082 3.795519 5.059807 4.569866 4.730744 0.000000 4.111298 2.788595 8.159716 4.193715 1.417629 4.803874 5.153662 6.807327 6.118242 6.395109 2.450876 0.000000 2.797433 4.182827 7.339753 4.502793 2.450055 4.849778 5.134692 6.224407 5.718880 5.966277 1.413579 2.829878 0.000000 2.797697 4.122524 9.006752 5.315789 2.454329 5.808040 6.208952 7.717710 7.024181 7.359980 2.834860 1.412156 2.458774 0.000000 1.826523 4.652885 8.627864 5.418586 2.808195 5.805742 6.179933 7.447600 6.833649 7.157382 2.432291 2.429288 1.407424 1.408667 0.000000 10.618269 6.942301 1.466456 5.133849 7.548036 4.302706 4.898422 2.453744 2.890799 3.726155 7.026990 8.894056 7.987262 9.677480 9.255477 0.000000 7.216376 2.951588 4.661973 2.172506 3.489989 1.094815 3.438146 3.438633 2.175881 3.921159 3.683998 4.521663 4.813738 5.487059 5.589195 4.964855 0.000000 7.941071 2.948815 4.552671 2.178230 3.918708 3.437673 1.094512 3.440040 3.928797 2.173501 4.019677 5.156511 5.306332 6.212920 6.255250 5.862387 4.339167 0.000000 8.818981 4.998169 2.790105 3.437244 5.545693 2.169249 3.927896 2.196222 1.093710 3.459214 5.253509 6.764572 6.273510 7.590878 7.357854 2.590992 2.493187 5.022357 0.000000 9.453652 5.013191 2.560686 3.448549 5.849879 3.920082 2.185774 2.169134 3.442364 1.093912 5.519662 7.231960 6.687422 8.161501 7.906492 4.024448 5.014860 2.525058 4.353667 0.000000 4.969120 3.043088 5.260928 2.606281 2.182690 3.039362 3.069125 4.102256 3.773962 3.800079 1.094319 3.445962 2.171693 3.929155 3.422624 6.051941 3.397021 3.438742 4.511925 4.565236 0.000000 4.968088 2.889380 8.710173 4.570562 2.186106 5.217942 5.568505 7.323763 6.602331 6.879599 3.445799 1.095464 3.925302 2.170439 3.421127 9.453801 4.867110 5.511111 7.249026 7.722511 4.355722 0.000000 2.928114 5.057700 7.303679 5.065386 3.442959 5.295281 5.535597 6.338593 5.936328 6.157437 2.180898 3.923769 1.093904 3.447946 2.177679 7.891038 5.344841 5.754386 6.422375 6.794532 2.503735 5.019181 0.000000 2.930182 4.968270 10.075370 6.305620 3.447584 6.787697 7.224349 8.773685 8.038943 8.411579 3.928611 2.180644 3.448441 1.093762 2.179957 10.725423 6.387120 7.182646 8.573481 9.212972 5.022897 2.503174 4.349150 0.000000 9.967800 6.936828 2.133799 5.185249 7.286055 4.228540 5.127706 2.777459 2.877303 4.095245 6.631417 8.592364 7.449319 9.245883 8.718998 1.107188 4.761444 6.129752 2.388782 4.521845 5.681425 9.233238 7.265212 10.285419 0.000000 11.508868 7.938963 2.048442 6.110092 8.546207 5.367596 5.715815 3.326920 3.962075 4.427975 7.968271 9.911492 8.889134 10.672697 10.194952 1.099555 6.060523 6.601013 3.684995 4.484567 6.954720 10.489739 8.717045 11.732623 1.804657 0.000000 11.003849 6.923547 2.134196 5.191795 7.695693 4.229878 5.134409 2.780457 2.879616 4.099045 7.349916 8.990244 8.384218 9.860432 9.571005 1.107068 4.758517 6.137749 2.384837 4.524224 6.457466 9.446486 8.403488 10.872102 1.810802 1.804410 0.000000 C13H11ClOS 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 0 239.65649999999988 AuxInfo=1/0/N:16,13,14,9,10,11,12,6,7,15,8,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClSOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2;s2;s4;s4;s3;s6s8;s7s8;s5;s5;s11;s12;s1s13s14;s3;s6;s7;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8670163 0.1673844 0.1492771 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39707 LenC2= 6801 LenP2D= 21770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1434.13382826742 -1434.19124395768 -0.057415690259 -1434.35935137040 -0.168107412717 -1434.36023308012 -0.000881709728 -1434.37134165377 -0.011108573643 -1434.37265295488 -0.001311301114 -1434.37267335083 -0.000020395944 -1434.37268840389 -0.000015053063 -1434.37285437405 -0.000165970166 -1434.37285459121 -0.000000217159 -1434.37285454806 0.000000043152 -1434.37285474587 -0.000000197808 -1434.37285476078 -0.000000014913 -1434.37285476123 -0.000000000445 -1434.37285476129 -0.000000000060 -1434.37285476129 -0.000000000002 -1434.37285476 16 1.429068344393e+03 -5.694630741115e+03 1.673685198242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022957. 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= 19701 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= 1.03D-14 1.19D-09 XBig12= 4.69D+02 8.37D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 7.64D+01 1.56D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 8.81D-01 9.12D-02. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 1.07D-03 3.36D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.64D-07 3.52D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 2.13D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 4.94D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.836 10.004 153.890 -9.461 -1.836 110.415 421.546 26.350 310.600 -35.085 -10.345 216.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1387S 2017-07-13T11:43:26.000+02:00 -100.70000 -88.09663 -18.80617 -9.98110 -9.96546 -9.96194 -9.94730 -9.94267 -9.92600 -9.92423 -9.92376 -9.92310 -9.92282 -9.92176 -9.91952 -9.91800 -9.17901 -7.69790 -7.00475 -6.99103 -6.99076 -5.72136 -5.71602 -5.70694 -0.98225 -0.81120 -0.79623 -0.76767 -0.72583 -0.69684 -0.69287 -0.68624 -0.65316 -0.61818 -0.56876 -0.56711 -0.54530 -0.52864 -0.49332 -0.46585 -0.44361 -0.43344 -0.42465 -0.42174 -0.41471 -0.40716 -0.39314 -0.39152 -0.38395 -0.37269 -0.35426 -0.35056 -0.33265 -0.32962 -0.32219 -0.30603 -0.29836 -0.29238 -0.28135 -0.26642 -0.24478 -0.24405 -0.23985 -0.20948 -0.18975 -0.05836 -0.05192 -0.04785 -0.04345 -0.01285 0.01227 0.02950 0.03228 0.08074 0.08590 0.08975 0.09698 0.11265 0.13178 0.13826 0.14209 0.14304 0.14673 0.15713 0.15821 0.16062 0.17908 0.19504 0.19826 0.20427 0.21225 0.22111 0.23063 0.25169 0.26241 0.27531 0.28600 0.28848 0.29202 0.30081 0.30978 0.31366 0.32222 0.32922 0.33764 0.34421 0.35008 0.35702 0.36289 0.37141 0.37639 0.37900 0.39263 0.39800 0.39890 0.40344 0.40355 0.40760 0.41727 0.42011 0.42799 0.43929 0.44401 0.46391 0.47549 0.49300 0.50494 0.51195 0.52582 0.56298 0.57637 0.58643 0.60226 0.60682 0.62335 0.62770 0.64130 0.65882 0.68492 0.69019 0.71384 0.72380 0.74763 0.75707 0.77484 0.77597 0.80033 0.81344 0.85135 0.87527 0.90045 0.90693 0.94222 0.94598 0.95751 0.98112 1.00921 1.02539 1.03042 1.03513 1.04207 1.05113 1.07766 1.09621 1.13653 1.16513 1.17478 1.24080 1.27037 1.30405 1.33191 1.45076 1.46434 1.77574 5.14354 5.15916 5.25472 5.87757 5.90860 5.91241 7.50786 8.80207 22.25293 22.28397 22.50051 22.50327 22.52070 22.55528 22.55768 22.61396 22.62337 22.67033 22.67944 22.76215 22.76556 41.54647 191.77403 217.70223 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 C C C C C C C C C C C C C H H H H H H H H H H H -0.066487 0.235608 -0.263696 -0.272763 -0.191102 -0.194073 -0.204922 0.329782 -0.340107 -0.337215 -0.138380 -0.233921 -0.226286 -0.204004 -0.094677 -0.537992 0.258552 0.261266 0.246413 0.257159 0.260914 0.246683 0.255280 0.256707 0.223488 0.249394 0.224380 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 Cl S O C C C C C C C C C C C C C -0.066487 0.235608 -0.263696 -0.272763 -0.191102 0.064479 0.056344 0.329782 -0.093695 -0.080056 0.122534 0.012762 0.028994 0.052703 -0.094677 0.159270 0.00000 -1.37450340e+00 -4.71383940e-01 -5.67240243e-01 2.60836358e+02 1.00038434e+01 1.53889868e+02 -9.46108646e+00 -1.83638439e+00 1.10415241e+02 -6.8660 -4.2882 -0.0002 0.0016 0.0022 5.9695 8.1026 32.1069 34.0627 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 6.0054 32.0924 34.0453 86.1942 94.3605 143.6747 181.7818 193.3220 224.3265 273.2392 276.6807 301.1961 313.1716 347.0274 406.6546 412.8272 416.5787 474.2432 480.7304 496.3905 525.9842 602.4750 621.7919 627.0947 692.7059 707.9413 715.6208 770.9099 811.9466 816.1310 823.5589 836.2193 943.4718 944.5822 959.9495 966.0410 983.8827 987.7637 993.2502 1059.4872 1071.6077 1081.3444 1103.7283 1108.2461 1111.3915 1155.0252 1174.9093 1184.1917 1230.5639 1287.1539 1288.4040 1355.7883 1363.1231 1387.2829 1406.6007 1434.5767 1457.2555 1467.3567 1470.2191 1479.6521 1572.6615 1577.9894 1579.9262 1603.1717 2963.7605 3053.3951 3129.1119 3140.6525 3147.3040 3150.3316 3151.4798 3169.0831 3170.5650 3173.5660 3175.0374 4.1538 6.8043 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