Gaussian 09 GINC-KIMIK2032 CBGUSER 000177890 EM64L-G09RevD.01 14-Sep-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 397.4678999999999 0 1 AuxInfo=1/0/N:16,20,18,19,13,21,11,17,15,9,10,12,14,5,4,3,1,2,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s10;s1s9;s9;s2s10s12;s3s10s13;s6;s4s11;s11;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25098.inp" -scrdir="/scratch/" chk=000177890.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 000177890 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 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R29 1 2 3 4 5 6 6 6 6 9 9 10 10 10 11 11 12 13 13 16 16 16 17 18 18 19 19 20 20 12 14 15 17 21 7 8 9 16 12 13 11 14 15 17 18 14 15 22 23 24 25 19 20 26 21 27 21 28 1.7382 1.7428 1.7314 1.7296 1.7212 1.4535 1.4539 1.7541 1.7767 1.3949 1.3949 1.4506 1.3977 1.3977 1.3949 1.395 1.3948 1.3948 1.0866 1.0879 1.0928 1.092 1.3948 1.3948 1.0876 1.3949 1.088 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 7 8 8 9 6 6 12 11 11 14 10 10 17 1 1 9 9 9 15 2 2 10 3 3 10 6 6 6 23 23 24 4 4 11 11 11 20 17 17 21 18 18 21 5 5 19 6 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 16 9 16 16 12 13 13 14 15 15 17 18 18 9 14 14 15 22 22 10 12 12 10 13 13 23 24 25 24 25 25 11 19 19 20 26 26 21 27 27 21 28 28 19 20 20 120.093 107.6391 108.1161 108.6021 107.1497 104.1237 122.545 117.4486 120.0064 120.6386 119.7641 119.5973 121.8118 118.1866 120.0016 119.1939 120.8122 119.9939 119.9914 121.1032 118.9052 119.5042 120.292 120.2038 122.1395 117.6533 120.2072 111.2751 107.5829 108.774 109.0907 110.7012 109.348 121.9428 118.0527 120.0045 119.9898 121.0924 118.9179 119.996 120.1546 119.8494 120.0089 119.1949 120.7962 120.0078 119.993 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 8 8 16 16 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 12 12 14 14 15 15 11 11 15 15 11 11 14 14 10 10 18 18 10 10 17 17 1 1 9 9 9 9 22 22 4 4 11 11 11 11 26 26 17 17 27 27 18 18 28 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 1 14 1 14 15 22 15 22 17 18 17 18 2 12 2 12 3 13 3 13 4 19 4 19 20 26 20 26 2 10 2 10 3 10 3 10 21 27 21 27 21 28 21 28 5 20 5 20 5 19 5 19 44.6194 -135.3889 176.0847 -3.9236 -69.9921 109.9997 -48.8431 70.6012 -171.0531 -179.6161 -60.1717 58.1739 65.4298 -175.1258 -56.7802 -0.0348 -179.9991 179.9737 0.0094 -179.9968 -0.1751 -0.0048 179.8169 90.001 -90.0123 -89.987 89.9997 0.0038 -179.992 179.9918 -0.004 0.0195 179.9967 -179.9686 0.0086 -0.0495 -179.999 179.9641 0.0145 179.9984 0.0144 -0.0146 -179.9986 0.0355 -179.9687 179.9993 -0.005 179.974 -0.0042 0.1484 -179.8298 -179.9565 0.0227 -0.005 179.9742 0.0051 -179.9828 179.9895 0.0016 179.9609 -0.0045 -0.0183 -179.9837 -179.961 0.0044 0.0268 179.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 13530 NPrTT= 64717 LenC2= 10682 LenP2D= 31834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.01030 0.01398 0.01727 0.01903 0.01920 0.02103 0.02130 0.02140 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02168 0.02351 0.03183 0.06479 0.06771 0.08280 0.09231 0.12953 0.15310 0.15599 0.15885 0.15994 0.16001 0.16021 0.16226 0.17243 0.19239 0.21778 0.22369 0.23764 0.24184 0.24700 0.24983 0.24995 0.25000 0.25004 0.25020 0.25085 0.25396 0.25737 0.25995 0.28709 0.29206 0.31379 0.31963 0.32436 0.32830 0.33414 0.34493 0.34620 0.35022 0.35095 0.35155 0.35193 0.35236 0.37983 0.42325 0.42483 0.42631 0.43498 0.46110 0.46378 0.46380 0.46480 0.46501 0.46751 0.49272 0.51586 0.54805 0.94213 RFO step: Lambda=-1.25562753D-07. 1 2 3 0.00158461 0.00000258 0.00000000 0.00000242 0.00000004 0.00000004 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.41404 3.41219 3.42214 3.43657 3.43312 3.07227 3.09171 3.66755 3.61218 2.65200 2.64723 2.82751 2.68635 2.67888 2.67282 2.67921 2.67510 2.65610 2.07224 2.07438 2.07712 2.07571 2.66029 2.66534 2.06859 2.66064 2.06434 2.66154 2.06547 2.10868 1.92516 1.90396 1.80878 1.86860 1.82764 2.16683 1.97793 2.13696 2.11517 2.12166 2.04629 2.13131 2.09750 2.05435 2.11714 2.10336 2.06267 2.05950 2.08059 2.14305 2.07041 2.08939 2.12337 2.08515 2.06044 2.13758 1.86851 1.82159 1.85919 1.96471 1.97878 1.95814 2.08817 2.05811 2.13691 2.11993 2.07825 2.08500 2.05643 2.11019 2.11657 2.06936 2.10833 2.10550 2.07039 2.08340 2.12940 0.87231 -2.21207 -3.13005 0.06876 -1.17390 2.02491 -0.94307 1.14331 -3.06531 3.03064 -1.16617 0.90840 1.11763 -3.07918 -1.00462 0.06655 -3.08221 -3.13730 -0.00288 3.08857 -0.04280 0.00308 -3.12829 1.56918 -1.58001 -1.58422 1.54977 -0.01722 3.13119 3.13569 0.00091 0.01512 -3.13093 -3.13783 -0.00070 -0.00730 3.13469 -3.14148 0.00051 -3.13519 0.00615 -0.00086 3.14048 0.00059 3.13528 -3.13390 0.00080 3.13597 -0.00123 -0.01624 3.12976 -3.14120 0.00107 0.00001 -3.14092 0.00069 -3.14145 -3.14065 0.00039 -3.14130 -0.00020 -0.00038 3.14072 3.14096 -0.00014 -0.00009 -3.14119 -0.00002 -0.00002 0.00002 0.00003 0.00005 0.00001 -0.00012 0.00004 0.00006 -0.00005 0.00002 -0.00008 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00004 -0.00008 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00013 0.00014 0.00014 0.00023 0.00023 -0.00013 -0.00017 -0.00032 -0.00011 -0.00008 0.00008 -0.00023 -0.00006 -0.00001 -0.00010 -0.00003 -0.00018 -0.00006 -0.00005 -0.00005 -0.00004 -0.00005 -0.00003 0.00004 -0.00003 -0.00002 -0.00006 -0.00012 -0.00003 -0.00001 0.00013 0.00006 0.00001 0.00016 -0.00041 0.00009 0.00002 -0.00010 0.00012 0.00004 -0.00016 -0.00002 0.00002 0.00000 -0.00008 -0.00006 0.00013 -0.00008 0.00005 0.00003 0.00001 -0.00006 0.00004 -0.00004 -0.00012 0.00017 -0.00008 0.00021 -0.00030 -0.00009 0.00012 0.00012 -0.00004 -0.00013 0.00017 -0.00007 0.00007 0.00000 -0.00026 0.00016 0.00009 -0.00005 0.00004 0.00001 -0.00009 -0.00012 0.00021 -0.00032 -0.00036 -0.00025 -0.00029 -0.00023 -0.00027 -0.00263 -0.00266 -0.00256 -0.00277 -0.00280 -0.00270 -0.00266 -0.00269 -0.00260 0.00015 -0.00012 0.00020 -0.00007 0.00024 0.00039 0.00019 0.00035 -0.00060 -0.00055 -0.00054 -0.00049 0.00026 0.00009 0.00020 0.00003 -0.00004 0.00004 0.00003 0.00010 0.00009 0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00003 0.00000 -0.00048 -0.00031 -0.00021 -0.00004 -0.00013 -0.00020 -0.00030 -0.00037 -0.00006 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00005 0.00001 -0.00004 -0.00009 0.00005 0.00004 0.00008 0.00005 -0.00002 0.00018 0.00022 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00010 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00003 0.00000 0.00011 -0.00014 0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00006 0.00008 -0.00002 -0.00001 0.00003 -0.00003 -0.00011 0.00012 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00007 -0.00002 0.00000 0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00036 -0.00035 -0.00040 -0.00039 -0.00033 -0.00032 -0.00119 -0.00121 -0.00116 -0.00123 -0.00125 -0.00120 -0.00122 -0.00123 -0.00118 -0.00032 0.00004 -0.00034 0.00003 0.00003 -0.00019 0.00003 -0.00019 -0.00034 -0.00036 -0.00039 -0.00041 -0.00009 0.00023 -0.00004 0.00028 0.00021 -0.00017 0.00015 -0.00022 0.00002 0.00007 0.00003 0.00009 -0.00007 -0.00002 -0.00009 -0.00004 0.00050 0.00017 0.00014 -0.00019 -0.00030 0.00007 -0.00007 0.00030 0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00005 -0.00005 -0.00007 0.00003 -0.00007 0.00003 0.00009 0.00005 0.00019 0.00026 0.00031 -0.00007 -0.00019 -0.00013 0.00011 -0.00006 0.00010 -0.00026 -0.00004 -0.00005 -0.00009 -0.00001 -0.00008 -0.00005 -0.00006 -0.00002 -0.00005 -0.00004 -0.00001 0.00005 -0.00002 -0.00002 -0.00007 -0.00012 -0.00004 -0.00006 0.00017 0.00008 0.00001 0.00027 -0.00056 0.00016 -0.00006 -0.00010 0.00011 0.00004 -0.00015 0.00002 0.00000 -0.00003 -0.00014 0.00003 0.00011 -0.00009 0.00008 0.00001 -0.00009 0.00006 0.00003 -0.00007 -0.00012 0.00019 -0.00008 0.00023 -0.00038 -0.00010 0.00012 0.00018 -0.00004 -0.00015 0.00019 -0.00006 0.00007 -0.00001 -0.00027 0.00018 0.00009 -0.00005 0.00002 0.00002 -0.00009 -0.00013 0.00021 -0.00069 -0.00072 -0.00065 -0.00068 -0.00056 -0.00059 -0.00382 -0.00387 -0.00372 -0.00400 -0.00404 -0.00390 -0.00388 -0.00392 -0.00378 -0.00017 -0.00008 -0.00014 -0.00005 0.00026 0.00020 0.00022 0.00016 -0.00094 -0.00091 -0.00093 -0.00090 0.00017 0.00032 0.00016 0.00031 0.00017 -0.00013 0.00018 -0.00012 0.00011 0.00009 0.00008 0.00006 -0.00009 -0.00006 -0.00006 -0.00004 0.00001 -0.00014 -0.00008 -0.00023 -0.00043 -0.00013 -0.00037 -0.00007 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00004 -0.00003 0.00004 -0.00002 0.00004 3.41414 3.41224 3.42233 3.43683 3.43343 3.07219 3.09152 3.66742 3.61228 2.65194 2.64733 2.82725 2.68631 2.67884 2.67273 2.67920 2.67502 2.65604 2.07219 2.07437 2.07707 2.07568 2.66028 2.66538 2.06857 2.66062 2.06428 2.66142 2.06543 2.10862 1.92533 1.90404 1.80879 1.86887 1.82709 2.16698 1.97787 2.13686 2.11529 2.12170 2.04614 2.13133 2.09751 2.05433 2.11700 2.10338 2.06278 2.05941 2.08067 2.14306 2.07031 2.08945 2.12340 2.08508 2.06032 2.13777 1.86843 1.82182 1.85881 1.96461 1.97890 1.95832 2.08813 2.05796 2.13710 2.11987 2.07832 2.08499 2.05616 2.11037 2.11666 2.06931 2.10836 2.10552 2.07031 2.08327 2.12961 0.87162 -2.21279 -3.13070 0.06807 -1.17446 2.02432 -0.94689 1.13945 -3.06903 3.02664 -1.17021 0.90450 1.11374 -3.08311 -1.00840 0.06637 -3.08229 -3.13744 -0.00292 3.08884 -0.04260 0.00331 -3.12813 1.56824 -1.58092 -1.58515 1.54887 -0.01705 3.13151 3.13585 0.00122 0.01529 -3.13106 -3.13766 -0.00082 -0.00719 3.13477 -3.14140 0.00057 -3.13527 0.00609 -0.00092 3.14044 0.00060 3.13515 -3.13398 0.00057 3.13553 -0.00136 -0.01660 3.12969 -3.14123 0.00104 -0.00001 -3.14092 0.00070 -3.14144 -3.14066 0.00038 -3.14128 -0.00024 -0.00036 3.14068 3.14093 -0.00010 -0.00011 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000022 0.009478 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983571e-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 R29 1 2 3 4 5 6 6 6 6 9 9 10 10 10 11 11 12 13 13 16 16 16 17 18 18 19 19 20 20 12 14 15 17 21 7 8 9 16 12 13 11 14 15 17 18 14 15 22 23 24 25 19 20 26 21 27 21 28 1.8066 1.8057 1.8109 1.8186 1.8167 1.6258 1.6361 1.9408 1.9115 1.4034 1.4009 1.4963 1.4216 1.4176 1.4144 1.4178 1.4156 1.4055 1.0966 1.0977 1.0992 1.0984 1.4078 1.4104 1.0947 1.408 1.0924 1.4084 1.093 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 7 8 8 9 6 6 12 11 11 14 10 10 17 1 1 9 9 9 15 2 2 10 3 3 10 6 6 6 23 23 24 4 4 11 11 11 20 17 17 21 18 18 21 5 5 19 6 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 16 9 16 16 12 13 13 14 15 15 17 18 18 9 14 14 15 22 22 10 12 12 10 13 13 23 24 25 24 25 25 11 19 19 20 26 26 21 27 27 21 28 28 19 20 20 120.8186 110.3037 109.0889 103.6355 107.0631 104.7162 124.15 113.3269 122.4387 121.1906 121.5623 117.2439 122.1148 120.1782 117.7057 121.303 120.5134 118.1823 118.0005 119.2089 122.7879 118.6255 119.7134 121.6599 119.4702 118.0548 122.4745 107.0578 104.3694 106.5236 112.5698 113.3757 112.1932 119.6434 117.9209 122.4356 121.4631 119.0751 119.4618 117.8247 120.905 121.2703 118.5655 120.7986 120.636 118.6246 119.3699 122.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 8 8 16 16 7 7 7 8 8 8 9 9 9 6 6 13 13 6 6 12 12 14 14 15 15 11 11 15 15 11 11 14 14 10 10 18 18 10 10 17 17 1 1 9 9 9 9 22 22 4 4 11 11 11 11 26 26 17 17 27 27 18 18 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 1 14 1 14 15 22 15 22 17 18 17 18 2 12 2 12 3 13 3 13 4 19 4 19 20 26 20 26 2 10 2 10 3 10 3 10 21 27 21 27 21 28 21 28 5 20 5 20 5 19 5 49.9795 -126.7423 -179.3387 3.9395 -67.2594 116.0187 -54.0338 65.507 -175.6293 173.6429 -66.8164 52.0474 64.0352 -176.4241 -57.5603 3.813 -176.5978 -179.7541 -0.1649 176.9622 -2.4523 0.1767 -179.2379 89.9073 -90.5279 -90.7694 88.7955 -0.9869 179.404 179.6616 0.0524 0.8664 -179.3891 -179.7847 -0.0401 -0.4183 179.6043 -179.9934 0.0292 -179.633 0.3526 -0.0494 179.9363 0.0335 179.6385 -179.5591 0.0459 179.6776 -0.0704 -0.9303 179.3218 -179.9773 0.061 0.0004 -179.9612 0.0393 -179.992 -179.9462 0.0224 -179.9833 -0.0115 -0.0218 179.95 179.9636 -0.008 -0.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,11,17,15,9,10,12,14,5,4,3,1,2,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s10;s1s9;s9;s2s10s12;s3s10s13;s6;s4s11;s11;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164256 0.000000 6.257925 5.454832 0.000000 5.855031 4.056037 4.085357 0.000000 9.360102 6.408317 6.451043 5.374575 0.000000 3.186664 5.486516 5.357280 6.566317 10.507738 0.000000 2.899845 5.603300 6.360485 7.496524 11.061244 1.453475 0.000000 4.612029 6.617874 5.208440 7.123002 11.002038 1.453905 2.519044 0.000000 2.707909 4.023469 3.987731 5.026471 8.755645 1.754079 2.595089 2.611068 0.000000 4.027971 2.718495 2.743368 3.083628 5.960956 4.548298 5.200928 5.164938 2.795284 0.000000 5.201732 3.007308 3.045938 2.736831 4.510869 5.998597 6.615979 6.565726 4.245893 1.450637 0.000000 1.738240 2.726720 4.520243 4.621025 8.155000 2.766818 3.107299 3.914758 1.394945 2.420848 3.752062 0.000000 4.009189 4.532577 2.680461 4.615917 8.141822 2.697823 3.734110 2.865675 1.394906 2.420885 3.744952 2.416160 0.000000 2.729589 1.742793 4.030459 3.672034 6.780395 4.053922 4.447931 5.022561 2.415904 1.397705 2.474773 1.394786 2.789798 0.000000 4.527861 4.018117 1.731404 3.665499 6.764520 4.007136 4.906327 4.255979 2.415846 1.397692 2.463932 2.789728 1.394794 2.415958 0.000000 3.403054 5.866710 6.257618 6.543391 11.119470 1.776669 2.622035 2.606483 2.784648 5.285080 6.676295 3.405440 3.737932 4.653758 4.902237 0.000000 5.963487 3.590934 3.629780 1.729629 4.000216 6.837229 7.587133 7.394054 5.120214 2.486630 1.394887 4.610332 4.601552 3.354254 3.342104 7.223629 0.000000 5.905956 3.563419 3.602264 4.025520 4.000181 6.770053 7.202587 7.296792 5.056606 2.441703 1.394959 4.551181 4.542550 3.304750 3.292853 7.682171 2.416098 0.000000 7.203322 4.516362 4.557689 2.684428 2.703621 8.207395 8.914170 8.738948 6.476583 3.757562 2.415987 5.921649 5.910478 4.601407 4.586970 8.615634 1.394792 2.789892 0.000000 7.155711 4.494429 4.535721 4.518631 2.703431 8.151471 8.589208 8.656765 6.426353 3.727879 2.415868 5.875647 5.864594 4.565360 4.551124 9.003498 2.789616 1.394788 2.415998 0.000000 7.727131 4.904073 4.946882 3.989941 1.721185 8.786998 9.357769 9.300740 7.034719 4.239845 2.789683 6.457569 6.445449 5.095958 5.080566 9.416528 2.415875 2.416038 1.394877 1.394887 0.000000 4.874095 5.619009 2.785178 5.333573 8.840073 2.834815 4.004479 2.428152 2.166228 3.397558 4.605415 3.408170 1.086631 3.876283 2.142757 3.914312 5.395721 5.339412 6.657139 6.611523 7.184520 0.000000 2.743472 5.352970 6.696050 6.427261 10.981985 2.396399 2.823958 3.540491 3.040439 5.285215 6.620047 3.192155 4.197197 4.416756 5.189724 1.087901 7.121738 7.633774 8.488800 8.922664 9.300955 4.608024 0.000000 4.234483 6.901246 7.142729 7.590853 12.198779 2.350293 2.929984 2.829198 3.733041 6.338010 7.742868 4.421749 4.626255 5.712670 5.872338 1.092827 8.302462 8.720701 9.695658 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AuxInfo=1/0/N:16,20,18,19,13,21,11,17,15,9,10,12,14,5,4,3,1,2,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s10;s1s9;s9;s2s10s12;s3s10s13;s6;s4s11;s11;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.227921 0.000000 6.431353 5.569279 0.000000 5.941821 4.097394 4.165024 0.000000 9.615701 6.592104 6.607922 5.539053 0.000000 3.433691 5.751767 5.538623 6.810250 10.891205 0.000000 3.378113 6.046626 6.631363 7.938062 11.569939 1.625773 0.000000 4.990321 6.903284 5.215909 7.235038 11.265335 1.636063 2.836416 0.000000 2.804995 4.087823 4.066200 5.071410 8.961270 1.940786 2.932495 2.817879 0.000000 4.139275 2.782204 2.795529 3.125044 6.136917 4.758807 5.551624 5.305786 2.824660 0.000000 5.340264 3.076753 3.106461 2.802148 4.640750 6.253673 7.001781 6.731519 4.320878 1.496255 0.000000 1.806634 2.792532 4.624780 4.680344 8.382997 2.965474 3.498321 4.155527 1.403379 2.477345 3.849028 0.000000 4.123113 4.629743 2.765721 4.694888 8.370777 2.807520 3.960752 2.898802 1.400854 2.474835 3.845707 2.457824 0.000000 2.804449 1.805653 4.101899 3.713605 6.984697 4.258213 4.824556 5.218243 2.418655 1.421556 2.542183 1.415604 2.824113 0.000000 4.620688 4.088170 1.810921 3.735444 6.979217 4.139791 5.154754 4.288006 2.405561 1.417603 2.543393 2.814068 1.405546 2.423934 0.000000 3.607148 6.200752 6.630907 6.933235 11.661949 1.911482 2.886089 2.857573 3.050445 5.638663 7.086184 3.665742 4.005731 4.960108 5.202489 0.000000 6.112284 3.658285 3.705482 1.818556 4.084152 7.130002 8.035275 7.569489 5.217872 2.547431 1.414394 4.725116 4.726433 3.437403 3.445895 7.678902 0.000000 6.088930 3.673488 3.676306 4.108578 4.099671 7.048752 7.579155 7.502774 5.174906 2.526189 1.417775 4.692752 4.679608 3.417953 3.406923 8.110965 2.423888 0.000000 7.371634 4.612566 4.651402 2.772454 2.780936 8.517517 9.378167 8.924099 6.596150 3.849640 2.473503 6.060970 6.057674 4.715795 4.719538 9.083150 1.407767 2.829413 0.000000 7.350859 4.620993 4.624499 4.630382 2.791773 8.448289 8.983928 8.866602 6.560491 3.831192 2.467159 6.033674 6.019090 4.698344 4.687842 9.457091 2.811973 1.410435 2.463325 0.000000 7.892868 5.001816 5.021923 4.079218 1.816726 9.075254 9.772784 9.478125 7.144590 4.320194 2.824034 6.590312 6.580181 5.204453 5.200318 9.864112 2.411319 2.423371 1.407951 1.408427 0.000000 4.963807 5.725849 2.930254 5.457333 9.116055 2.828072 4.091331 2.288208 2.159665 3.479290 4.743703 3.437356 1.096583 3.920220 2.201674 4.097539 5.565912 5.510208 6.852066 6.805117 7.365406 0.000000 2.863432 5.655635 7.028626 6.837086 11.507170 2.467740 3.035464 3.764755 3.214620 5.598476 6.998797 3.389587 4.397353 4.684164 5.438459 1.097716 7.568987 8.016254 8.950510 9.337726 9.728119 4.729522 0.000000 4.467842 7.239027 7.480948 7.998003 12.726061 2.429974 3.084503 3.060620 3.976789 6.666244 8.130575 4.671588 4.859243 6.004877 6.139331 1.099166 8.751671 9.117008 10.157928 10.479702 10.923092 4.773246 1.827384 0.000000 4.127513 6.270208 6.201192 6.334675 11.314301 2.460609 3.780069 2.973317 3.145381 5.444343 6.828326 3.846274 3.816311 4.956648 4.923652 1.098421 7.262493 7.966355 8.655071 9.262888 9.541660 3.849167 1.835292 1.823951 0.000000 5.890453 3.845150 3.829550 4.973331 4.961055 6.718437 7.066859 7.180110 4.960323 2.722794 2.171802 4.541903 4.524311 3.449226 3.431481 7.976233 3.417239 1.094651 3.924064 2.169408 3.416552 5.313992 7.901205 8.925092 7.958180 0.000000 8.078505 5.343523 5.388348 2.898774 2.921093 9.252898 10.196635 9.637971 7.363420 4.727067 3.461267 6.831808 6.830934 5.529910 5.536585 9.653507 2.180569 3.921813 1.092404 3.454698 2.184583 7.589732 9.511449 10.731093 9.141214 5.016463 0.000000 8.053162 5.362093 5.353434 5.723314 2.927837 9.149367 9.558044 9.552989 7.315697 4.707621 3.458213 6.797294 6.778850 5.511054 5.496435 10.277776 3.904959 2.182348 3.450859 1.093000 2.178813 7.523216 10.157079 11.274126 10.148483 2.508510 4.354975 0.000000 0.3786507 0.0996538 0.0902383 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= 247 248 248 248 249 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 13530 NPrTT= 64717 LenC2= 10515 LenP2D= 31122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 246 246 247 247 247 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3346.14829221290 -3346.10199631449 0.046295898415 -3346.61154956370 -0.509553249214 -3346.61292358669 -0.001374022988 -3346.78097703383 -0.168053447142 -3346.78608091370 -0.005103879866 -3346.78763904831 -0.001558134619 -3346.78805578460 -0.000416736287 -3346.78809925370 -0.000043469096 -3346.78810148429 -0.000002230593 -3346.78810215973 -0.000000675443 -3346.78833419798 -0.000232038251 -3346.78833490337 -0.000000705388 -3346.78833468463 0.000000218741 -3346.78833494617 -0.000000261539 -3346.78833495031 -0.000000004136 -3346.78833495112 -0.000000000817 -3346.78833495121 -0.000000000085 -3346.78833495128 -0.000000000073 -3346.78833495 19 3.338883766466e+03 -1.311687656424e+04 3.833759288418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679650. IVT= 243822 IEndB= 243822 NGot= 939524096 MDV= 250017519 LenX= 250017519 LenY= 249943094 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09891038e+00 -2.62346704e-01 9.78743836e-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 28 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009732887 -0.034764027 0.002039684 -0.013272608 -0.024217851 0.000670959 -0.020312184 0.028436407 -0.000240215 0.019481721 0.001119958 0.033425684 -0.042869017 -0.001390974 -0.000757944 -0.048456963 -0.043622430 0.086940812 0.069837174 -0.114091672 -0.122514305 0.037548489 0.177282765 -0.014798704 -0.055286688 0.006983715 0.004165292 0.002716019 0.005526264 0.003345929 -0.000589476 -0.001725305 -0.001699684 0.001094610 0.008387427 -0.000529979 0.003271952 0.007288303 0.000546867 0.008939917 0.011522172 -0.001355864 0.023519441 -0.019057769 -0.001201755 0.010483947 -0.008744741 0.044039720 -0.020687279 -0.000914493 -0.021919053 -0.008238516 -0.000186332 -0.006159880 -0.009401068 -0.000008082 0.011167976 -0.003786576 -0.000277162 -0.015356626 0.030508614 0.000918915 0.000461356 0.007034196 0.003222073 -0.000380860 -0.002958306 -0.006262686 -0.000652326 0.005178183 0.001953479 -0.001838238 -0.001853675 0.002739713 0.004600621 0.004360077 0.000042813 -0.002273302 -0.001858653 0.000028975 0.003833195 -0.004136219 -0.000189454 -0.003559359 0.177282765 0.033386441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3346.87742971827 -3346.87744362179 -0.000013903526 -3346.87744294112 0.000000680674 -3346.87744369182 -0.000000750706 -3346.87744371158 -0.000000019752 -3346.87744371961 -0.000000008032 -3346.87744372129 -0.000000001677 -3346.87744372138 -0.000000000094 -3346.87744372140 -0.000000000018 -3346.87744372 9 3.336276197341e+03 -1.293201668591e+04 3.743319050065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679650. IVT= 243822 IEndB= 243822 NGot= 939524096 MDV= 250017519 LenX= 250017519 LenY= 249943094 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.747600 -100.741643 -100.735252 -100.729141 -100.724837 -88.312353 -18.777650 -18.776941 -10.023921 -10.020971 -10.013276 -10.001383 -9.997645 -9.994126 -9.987008 -9.967668 -9.966066 -9.965543 -9.952688 -9.951477 -9.947451 -9.226391 -9.220464 -9.214119 -9.208075 -9.203811 -7.904164 -7.052768 -7.046783 -7.040218 -7.038317 -7.037493 -7.033966 -7.032493 -7.031532 -7.029733 -7.026189 -7.025396 -7.020100 -7.019628 -7.015811 -7.015343 -5.923838 -5.922230 -5.921392 -0.984487 -0.891556 -0.882311 -0.851526 -0.835797 -0.819010 -0.811731 -0.788259 -0.778918 -0.748364 -0.732345 -0.709373 -0.701423 -0.690005 -0.638013 -0.594042 -0.590506 -0.583230 -0.558964 -0.513271 -0.502041 -0.490850 -0.469992 -0.456360 -0.446636 -0.442112 -0.441717 -0.437095 -0.432094 -0.418277 -0.417124 -0.411548 -0.397590 -0.396219 -0.390502 -0.378990 -0.363175 -0.361540 -0.355488 -0.335863 -0.331901 -0.320171 -0.307007 -0.303795 -0.298974 -0.295598 -0.291631 -0.288401 -0.271653 -0.265266 -0.256540 -0.255320 -0.252276 -0.250905 -0.246877 -0.244368 -0.113904 -0.104987 -0.093925 -0.080514 -0.076665 -0.070729 -0.054842 -0.045209 -0.034104 -0.025675 -0.013418 -0.010203 0.002267 0.045351 0.055089 0.076910 0.095732 0.110770 0.119460 0.127138 0.131921 0.133505 0.138811 0.157161 0.172501 0.179551 0.185862 0.195689 0.207848 0.219097 0.226982 0.236739 0.243709 0.248771 0.257386 0.262402 0.280213 0.286248 0.296707 0.299533 0.312091 0.314966 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97526 1.00916 1.09853 0.92129 1.79748 1.78698 1.80245 0.22730 0.22838 0.22739 0.86109 0.72457 0.91874 0.81472 0.64295 0.95198 0.74385 1.22398 0.97520 1.00924 1.09780 0.92495 1.79863 1.78611 1.80224 0.22726 0.22843 0.22738 0.87547 0.71371 0.91630 0.83544 0.62407 0.94821 0.74385 1.22399 0.97504 1.00954 1.09499 0.92875 1.79824 1.78664 1.80224 0.22733 0.22843 0.22747 0.86963 0.72011 0.91523 0.84376 0.63829 0.95458 0.74384 1.22400 0.97488 1.00981 1.09111 0.93208 1.79925 1.80238 1.78568 0.22738 0.22755 0.22858 0.88076 0.91605 0.70685 0.87973 0.96249 0.63300 0.74384 1.22401 0.97472 1.01020 1.09096 0.92750 1.78144 1.80244 1.80350 0.22888 0.22777 0.22707 0.65316 0.91462 0.93475 0.54779 0.97341 0.96286 0.74103 1.22739 0.97757 1.00562 1.13386 0.60873 1.79698 1.79692 1.79751 0.20989 0.20818 0.20910 0.69248 0.70841 0.70611 0.51707 0.30285 0.43274 1.13290 0.85888 0.98156 1.02358 1.15348 1.07786 1.02034 0.45994 0.42483 0.38087 1.13287 0.85890 0.97940 1.01488 1.21684 0.80305 1.24117 0.50188 0.27543 0.51745 1.17444 0.81381 0.73707 0.63377 0.80815 0.92117 0.83286 0.00050 -0.10686 0.23870 1.17434 0.81379 0.75134 0.39606 0.91337 0.89010 0.79689 -0.12636 -0.35885 0.22156 1.17430 0.81386 0.74677 0.41712 0.88550 0.81924 0.90938 -0.15006 0.23597 -0.24533 1.17438 0.81388 0.73012 0.72641 0.88226 0.82912 0.85030 -0.05675 -0.04104 0.23441 1.17435 0.81395 0.75250 0.55004 0.90716 0.95855 0.76033 -0.05468 0.17995 0.19980 1.17445 0.81377 0.73613 0.74822 0.88689 0.81476 0.84062 -0.00896 0.01018 0.24834 1.17447 0.81377 0.73939 0.75196 0.90094 0.81081 0.82734 0.06802 -0.02638 0.25335 1.17432 0.81424 0.73673 0.79137 0.94824 0.95670 0.77887 0.22180 0.19298 0.11213 1.17449 0.81378 0.74281 0.73500 0.91170 0.82848 0.79191 0.03626 0.24873 -0.02097 1.17440 0.81399 0.75625 0.54600 0.92060 0.75541 0.92923 0.05226 0.22423 0.13725 1.17435 0.81403 0.75158 0.51942 0.90295 0.78721 0.93774 0.01312 0.21253 0.08337 1.17437 0.81410 0.75378 0.51929 0.91368 0.77396 0.93230 0.01928 0.22396 0.09203 1.17451 0.81399 0.75156 0.65708 0.76068 0.81890 0.95218 -0.04951 0.24740 -0.02334 0.49508 0.16684 0.49935 0.22201 0.50021 0.20168 0.50064 0.22678 0.51209 0.22959 0.50606 0.20837 0.50980 0.22462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H 0.043888 0.041725 0.011884 -0.025428 -0.028929 0.927557 -0.514248 -0.541867 -0.053616 0.527763 0.393240 -0.143092 -0.241959 -0.264399 -0.313682 -0.727378 -0.262213 -0.309627 -0.196293 -0.216754 -0.103448 0.338085 0.278635 0.298110 0.272585 0.258323 0.285563 0.265576 0.00000 -6.96602256e-01 -4.95466029e-01 9.87694297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7706 -1.2593 2.5105 3.3201 -175.4119 -171.6957 -157.9545 -7.1250 23.8205 -1.1900 -7.0579 -3.3417 10.3996 -7.1250 23.8205 -1.1900 4.7101 18.4440 -50.3611 -12.7065 -30.0489 100.1265 -11.7701 12.8152 -12.1081 -7.3585 -11778.4946 -2190.9690 -1084.7459 -111.3052 533.7947 16.0667 18.7208 70.2846 25.5038 -2422.3933 -1981.3158 -572.0150 -23.4365 2.8439 43.3489 0 -3346.8774437 7.209E-9 4.414E-5 -5.2473391,-2.4844789,7.731818,-5.2972984,17.7099453,-0.8847681 C01[X(C13H7Cl5O2S1)] -0.6966023 -0.495466 0.9876943 @ 0.000008612 0.000025709 -0.000009886 0.000007243 0.000023879 -0.000004117 -0.000008612 0.000020993 0.000008134 0.000007928 -0.000003058 0.000031725 -0.000050570 -0.000004125 -0.000006469 0.000047312 0.000165200 -0.000053603 0.000014853 0.000008239 -0.000006620 -0.000031659 -0.000110569 -0.000014118 -0.000047983 -0.000109556 0.000041603 -0.000106790 0.000003440 -0.000002064 0.000071121 0.000009124 0.000050921 -0.000016892 0.000030668 0.000007103 0.000026966 0.000079081 -0.000008059 0.000020947 -0.000010755 -0.000006274 0.000018860 -0.000079521 -0.000008108 0.000038065 -0.000035156 0.000093257 0.000001615 -0.000008108 -0.000118914 0.000036934 0.000004905 -0.000006875 -0.000044447 -0.000002666 0.000078569 -0.000069953 -0.000001827 0.000016399 0.000129543 -0.000002843 -0.000033136 -0.000017214 -0.000007923 0.000001177 -0.000013642 0.000014785 -0.000017998 -0.000014526 -0.000017478 -0.000002768 -0.000006837 0.000010063 -0.000019847 -0.000008650 0.000002392 0.000002939 0.000003363 -0.000005538 -0.000018331 0.000004415 0.000000645 0.000005359 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,11,17,15,9,10,12,14,5,4,3,1,2,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s10;s1s9;s9;s2s10s12;s3s10s13;s6;s4s11;s11;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000177890 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7Cl5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.4678999999999 0 1 AuxInfo=1/0/N:16,20,18,19,13,21,11,17,15,9,10,12,14,5,4,3,1,2,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s10;s1s9;s9;s2s10s12;s3s10s13;s6;s4s11;s11;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21969.inp" -scrdir="/scratch/" chk=000177890-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 000177890 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 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000206 0.000050 0.038332 0.011920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2505.5440401079 272 604 272 101 101 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,11,17,15,9,10,12,14,5,4,3,1,2,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s10;s1s9;s9;s2s10s12;s3s10s13;s6;s4s11;s11;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.227921 0.000000 6.431353 5.569279 0.000000 5.941821 4.097393 4.165023 0.000000 9.615701 6.592104 6.607922 5.539053 0.000000 3.433691 5.751767 5.538623 6.810249 10.891205 0.000000 3.378113 6.046626 6.631363 7.938062 11.569939 1.625772 0.000000 4.990321 6.903284 5.215909 7.235038 11.265335 1.636063 2.836415 0.000000 2.804995 4.087823 4.066200 5.071410 8.961270 1.940785 2.932495 2.817879 0.000000 4.139274 2.782203 2.795529 3.125045 6.136917 4.758807 5.551624 5.305786 2.824659 0.000000 5.340264 3.076752 3.106461 2.802148 4.640750 6.253672 7.001781 6.731520 4.320878 1.496255 0.000000 1.806634 2.792532 4.624779 4.680344 8.382997 2.965473 3.498320 4.155527 1.403379 2.477344 3.849028 0.000000 4.123112 4.629743 2.765721 4.694888 8.370777 2.807519 3.960752 2.898802 1.400854 2.474835 3.845706 2.457824 0.000000 2.804448 1.805653 4.101899 3.713605 6.984697 4.258213 4.824556 5.218244 2.418655 1.421556 2.542184 1.415604 2.824113 0.000000 4.620689 4.088170 1.810921 3.735443 6.979217 4.139791 5.154754 4.288006 2.405561 1.417604 2.543393 2.814068 1.405546 2.423934 0.000000 3.607149 6.200752 6.630908 6.933235 11.661949 1.911483 2.886089 2.857573 3.050445 5.638663 7.086185 3.665742 4.005731 4.960109 5.202489 0.000000 6.112284 3.658284 3.705481 1.818556 4.084151 7.130001 8.035275 7.569490 5.217872 2.547432 1.414394 4.725116 4.726433 3.437403 3.445895 7.678903 0.000000 6.088930 3.673488 3.676305 4.108578 4.099671 7.048751 7.579155 7.502774 5.174906 2.526189 1.417775 4.692752 4.679608 3.417953 3.406923 8.110966 2.423888 0.000000 7.371634 4.612565 4.651401 2.772454 2.780936 8.517516 9.378166 8.924099 6.596150 3.849640 2.473503 6.060969 6.057674 4.715795 4.719537 9.083150 1.407766 2.829413 0.000000 7.350859 4.620992 4.624499 4.630382 2.791773 8.448289 8.983928 8.866602 6.560491 3.831192 2.467159 6.033674 6.019090 4.698344 4.687842 9.457092 2.811973 1.410435 2.463324 0.000000 7.892867 5.001816 5.021923 4.079218 1.816727 9.075253 9.772784 9.478125 7.144589 4.320194 2.824033 6.590312 6.580180 5.204452 5.200318 9.864112 2.411319 2.423371 1.407951 1.408427 0.000000 4.963806 5.725848 2.930255 5.457333 9.116055 2.828071 4.091330 2.288208 2.159665 3.479290 4.743703 3.437355 1.096583 3.920220 2.201675 4.097539 5.565912 5.510208 6.852066 6.805118 7.365406 0.000000 2.863432 5.655635 7.028626 6.837086 11.507170 2.467741 3.035464 3.764755 3.214620 5.598475 6.998797 3.389587 4.397353 4.684164 5.438459 1.097716 7.568987 8.016254 8.950510 9.337726 9.728118 4.729521 0.000000 4.467843 7.239028 7.480949 7.998003 12.726062 2.429975 3.084502 3.060620 3.976789 6.666244 8.130576 4.671588 4.859243 6.004877 6.139331 1.099166 8.751672 9.117009 10.157929 10.479702 10.923092 4.773246 1.827384 0.000000 4.127514 6.270208 6.201192 6.334674 11.314301 2.460610 3.780069 2.973318 3.145381 5.444343 6.828326 3.846274 3.816311 4.956648 4.923651 1.098421 7.262493 7.966354 8.655070 9.262888 9.541660 3.849167 1.835293 1.823952 0.000000 5.890453 3.845150 3.829550 4.973331 4.961054 6.718437 7.066860 7.180111 4.960323 2.722794 2.171802 4.541903 4.524311 3.449227 3.431481 7.976234 3.417238 1.094650 3.924063 2.169408 3.416551 5.313992 7.901205 8.925093 7.958180 0.000000 8.078505 5.343523 5.388347 2.898775 2.921093 9.252898 10.196635 9.637972 7.363420 4.727068 3.461267 6.831808 6.830934 5.529910 5.536585 9.653508 2.180570 3.921813 1.092405 3.454697 2.184583 7.589732 9.511449 10.731094 9.141214 5.016463 0.000000 8.053162 5.362093 5.353435 5.723315 2.927838 9.149367 9.558044 9.552990 7.315697 4.707622 3.458213 6.797294 6.778851 5.511054 5.496436 10.277777 3.904959 2.182348 3.450859 1.093000 2.178813 7.523216 10.157079 11.274127 10.148483 2.508510 4.354976 0.000000 C13H7Cl5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.4678999999999 AuxInfo=1/0/N:16,20,18,19,13,21,11,17,15,9,10,12,14,5,4,3,1,2,7,8,6/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:28ClClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s6;;s10;s1s9;s9;s2s10s12;s3s10s13;s6;s4s11;s11;s17;s18;s5s19s20;s13;s16;s16;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3786508 0.0996538 0.0902383 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= 13530 NPrTT= 64717 LenC2= 10515 LenP2D= 31122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 246 246 246 247 247 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3346.23169853918 -3344.95882735094 1.272871188241 -3345.89588690834 -0.937059557408 -3346.55728591028 -0.661399001940 -3346.83921250897 -0.281926598691 -3346.85243015613 -0.013217647152 -3346.87110788295 -0.018677726828 -3346.87544783652 -0.004339953569 -3346.87693570740 -0.001487870881 -3346.87701973777 -0.000084030367 -3346.87703969211 -0.000019954341 -3346.87744914972 -0.000409457608 -3346.87744781789 0.000001331827 -3346.87744924958 -0.000001431683 -3346.87744957443 -0.000000324859 -3346.87744993097 -0.000000356533 -3346.87744995806 -0.000000027094 -3346.87744995891 -0.000000000848 -3346.87744995901 -0.000000000096 -3346.87744995906 -0.000000000058 -3346.87744995900 0.000000000062 -3346.87744996 21 3.336276183189e+03 -1.293201675629e+04 3.743319083030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680086. IVT= 244258 IEndB= 244258 NGot= 939524096 MDV= 250017083 LenX= 250017083 LenY= 249942658 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= 37128 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699444676. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.99D-14 1.15D-09 XBig12= 5.96D+02 9.68D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.99D-14 1.15D-09 XBig12= 2.19D+02 3.59D+00. 84 vectors produced by pass 2 Test12= 1.99D-14 1.15D-09 XBig12= 9.44D-01 1.39D-01. 84 vectors produced by pass 3 Test12= 1.99D-14 1.15D-09 XBig12= 2.22D-03 4.88D-03. 80 vectors produced by pass 4 Test12= 1.99D-14 1.15D-09 XBig12= 9.29D-07 7.64D-05. 27 vectors produced by pass 5 Test12= 1.99D-14 1.15D-09 XBig12= 1.69D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 1.99D-14 1.15D-09 XBig12= 6.80D-14 4.83D-08. 1 vectors produced by pass 7 Test12= 1.99D-14 1.15D-09 XBig12= 1.88D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 447 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.615 -4.148 192.697 14.700 0.925 160.933 538.907 -16.506 441.644 9.335 18.475 334.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2589.700S 2017-09-14T10:33:32.000+02:00 -100.74760 -100.74164 -100.73525 -100.72914 -100.72484 -88.31236 -18.77765 -18.77694 -10.02392 -10.02097 -10.01328 -10.00138 -9.99764 -9.99413 -9.98701 -9.96767 -9.96607 -9.96554 -9.95269 -9.95148 -9.94745 -9.22639 -9.22047 -9.21411 -9.20808 -9.20381 -7.90417 -7.05277 -7.04678 -7.04021 -7.03832 -7.03749 -7.03397 -7.03250 -7.03153 -7.02973 -7.02618 -7.02539 -7.02010 -7.01963 -7.01581 -7.01534 -5.92384 -5.92223 -5.92139 -0.98449 -0.89156 -0.88231 -0.85153 -0.83580 -0.81901 -0.81173 -0.78826 -0.77892 -0.74836 -0.73234 -0.70937 -0.70142 -0.69000 -0.63801 -0.59404 -0.59051 -0.58323 -0.55896 -0.51327 -0.50204 -0.49085 -0.46999 -0.45636 -0.44664 -0.44211 -0.44172 -0.43709 -0.43209 -0.41828 -0.41712 -0.41155 -0.39759 -0.39622 -0.39050 -0.37899 -0.36317 -0.36154 -0.35549 -0.33586 -0.33190 -0.32017 -0.30701 -0.30379 -0.29897 -0.29560 -0.29163 -0.28840 -0.27165 -0.26527 -0.25654 -0.25532 -0.25228 -0.25091 -0.24688 -0.24437 -0.11390 -0.10499 -0.09392 -0.08051 -0.07666 -0.07073 -0.05484 -0.04521 -0.03410 -0.02567 -0.01342 -0.01020 0.00227 0.04535 0.05509 0.07691 0.09573 0.11077 0.11946 0.12714 0.13192 0.13351 0.13881 0.15717 0.17251 0.17955 0.18586 0.19569 0.20785 0.21910 0.22698 0.23674 0.24371 0.24876 0.25739 0.26240 0.28021 0.28625 0.29671 0.29954 0.31208 0.31497 0.32306 0.32867 0.33223 0.33820 0.34251 0.34981 0.35199 0.36528 0.37030 0.37361 0.38222 0.38294 0.39204 0.40430 0.40656 0.41964 0.43042 0.44450 0.45083 0.45806 0.47601 0.48170 0.49173 0.51539 0.52000 0.52345 0.53420 0.54318 0.55262 0.56688 0.58185 0.58854 0.59648 0.61250 0.63135 0.63605 0.64395 0.65532 0.66605 0.67835 0.67993 0.68751 0.69664 0.71200 0.71966 0.72548 0.73186 0.74105 0.74343 0.74954 0.76486 0.77793 0.78767 0.80215 0.81327 0.81977 0.85210 0.87305 0.88034 0.89575 0.90125 0.91667 0.92648 0.93349 0.96434 0.98298 0.99902 1.01798 1.02868 1.03806 1.06032 1.08592 1.11867 1.12925 1.15042 1.16046 1.18056 1.20773 1.23624 1.26917 1.32033 1.36809 1.41362 1.53094 5.04614 5.07188 5.09966 5.83693 5.84473 5.85418 5.85840 5.86148 5.86808 5.87406 5.87890 5.88206 5.88818 5.88939 5.89413 5.89983 5.92308 5.95922 7.34740 8.74588 8.75942 8.82673 8.85265 8.91220 22.18878 22.37466 22.49098 22.49350 22.51445 22.53919 22.55632 22.62750 22.64006 22.64315 22.64560 22.74437 22.75888 41.39938 41.43487 191.59373 217.64586 217.65392 217.73558 217.76397 217.82900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H 0.043875 0.041720 0.011905 -0.025425 -0.028933 0.927574 -0.514251 -0.541875 -0.053643 0.527808 0.393270 -0.143036 -0.241944 -0.264413 -0.313774 -0.727390 -0.262251 -0.309608 -0.196283 -0.216754 -0.103446 0.338089 0.278638 0.298112 0.272585 0.258317 0.285557 0.265576 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 18 19 20 21 Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C 0.043875 0.041720 0.011905 -0.025425 -0.028933 0.927574 -0.514251 -0.541875 -0.053643 0.527808 0.393270 -0.143036 0.096145 -0.264413 -0.313774 0.121944 -0.262251 -0.051291 0.089274 0.048822 -0.103446 0.00000 -6.84810523e-01 -5.41463248e-01 9.71680929e-01 3.28614778e+02 -4.14819229e+00 1.92697432e+02 1.46999316e+01 9.24521522e-01 1.60933169e+02 -0.0026 -0.0022 0.0010 0.8431 3.9151 6.5444 15.2450 25.7723 33.2835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2206 25.7605 33.2738 52.2662 62.5991 94.2889 114.1980 121.1797 128.6247 139.2803 153.1916 164.0394 166.0130 192.6606 199.1870 206.7452 221.0448 263.5991 274.7396 277.6896 311.0359 317.5257 333.3240 351.6850 373.5707 383.2471 413.8593 440.0703 458.2811 515.9209 524.0259 538.9027 553.6448 583.2078 601.2360 643.0029 657.8259 719.3702 735.0364 764.3798 772.8224 797.5569 812.9548 823.5782 868.1097 896.1236 922.6614 954.7567 976.6774 988.8823 1016.8757 1042.4594 1082.9102 1105.9889 1135.8955 1141.6182 1236.4730 1260.6324 1304.3387 1318.8189 1345.7519 1346.5035 1374.9895 1398.5039 1409.5547 1422.1444 1469.2066 1545.6614 1563.3037 1563.9183 1598.6439 3031.9319 3135.8173 3154.0142 3180.2823 3181.5772 3185.3874 3190.4158 11.8510 11.6397 17.4261 8.4497 11.2431 19.1411 7.6305 6.6098 8.3785 10.9384 1.1011 11.0284 6.7358 14.5467 11.8921 9.6835 7.6425 5.7802 10.3316 10.1675 15.1324 13.3034 7.4653 7.7613 13.5621 10.7763 8.4552 3.6870 7.7917 7.7160 8.7669 5.1344 6.6614 7.5138 5.7234 9.8427 7.6553 5.5959 6.5007 9.9211 8.0677 12.4345 4.8439 1.6215 1.4217 3.1180 1.3556 1.3590 1.9135 2.7725 1.8660 4.0463 2.7429 5.4359 1.8748 1.3759 1.7974 1.9142 1.1538 5.9552 6.0945 7.1907 4.6291 3.2340 1.0566 1.0533 3.3191 10.4082 8.5032 9.3026 7.8499 1.0245 1.0921 1.0900 1.1072 1.0960 1.0942 1.1082 0.0016 0.0046 0.0114 0.0136 0.0260 0.1003 0.0586 0.0572 0.0817 0.1250 0.0152 0.1748 0.1094 0.3181 0.2780 0.2439 0.2200 0.2366 0.4595 0.4619 0.8625 0.7903 0.4887 0.5656 1.1151 0.9326 0.8533 0.4207 0.9642 1.2101 1.4184 0.8785 1.2030 1.5058 1.2190 2.3977 1.9518 1.7062 2.0693 3.4153 2.8389 4.6602 1.8862 0.6480 0.6313 1.4752 0.6800 0.7299 1.0754 1.5974 1.1369 2.5908 1.8951 3.9176 1.4252 1.0565 1.6190 1.7923 1.1565 6.1026 6.5030 7.6813 5.1564 3.7267 1.2368 1.2551 4.2212 14.6505 12.2438 13.4054 11.8200 5.5488 6.3273 6.3883 6.5977 6.5368 6.5416 6.6462 0.7599 1.2080 0.0801 3.3176 1.4956 0.7275 0.8367 4.9178 1.2696 0.2727 0.3985 0.5555 0.0051 0.6965 0.7451 1.0223 0.7192 1.6938 2.2473 1.7175 5.9606 9.3960 1.0948 10.3212 10.4413 96.8840 1.9012 4.4521 1.7122 3.6268 23.1766 2.2728 5.2158 33.6823 34.6728 19.3807 2.1006 6.3307 23.4300 48.8880 1.7948 54.7085 63.0756 28.9679 18.5515 27.3795 14.9234 0.1404 53.8583 24.9944 39.5145 51.3788 46.0796 43.5027 34.1583 3.6542 1.2737 3.1441 10.9619 131.9935 7.2612 11.2618 14.3128 85.8727 12.2754 15.2759 51.8835 7.9560 30.7736 13.0213 47.5476 0.3291 38.3586 2.3475 0.0849 0.3700 1.7738 0.6908 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.01 -0.03 -0.15 0.01 -0.04 -0.12 -0.01 -0.04 0.16 -0.03 0.41 0.01 0.00 -0.08 -0.01 0.00 -0.01 0.03 0.00 0.06 -0.03 -0.01 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