Gaussian 09 GINC-KIMIK2075 CBGUSER 000149198 EM64L-G09RevD.01 30-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 362.01489999999984 0 1 AuxInfo=1/0/N:15,19,17,20,13,10,9,11,18,14,8,16,12,4,2,3,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s3s11;s11;s4s16;s17;s18s19;s10;s13;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30395.inp" -scrdir="/scratch/" chk=000149198.chk nprocshared=4 mem=3GB #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 000149198 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 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 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 5 5 5 8 8 9 9 9 10 11 11 12 13 13 15 15 15 16 17 17 18 19 19 20 12 14 16 18 6 7 8 15 10 12 10 11 13 21 16 17 14 14 22 23 24 25 18 19 26 20 20 27 28 1.7364 1.7307 1.7393 1.7301 1.4536 1.4541 1.7536 1.7767 1.395 1.3948 1.3927 1.4516 1.3926 1.087 1.3949 1.3947 1.3949 1.3948 1.0884 1.0879 1.0929 1.0921 1.3949 1.395 1.0877 1.395 1.3949 1.086 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 10 10 10 11 8 8 9 9 9 16 1 1 8 9 9 14 2 2 12 5 5 5 23 23 24 3 3 11 11 11 19 4 4 16 17 17 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 10 12 12 11 13 13 9 21 21 16 17 17 8 14 14 14 22 22 12 13 13 23 24 25 24 25 25 11 18 18 19 26 26 16 20 20 20 27 27 19 28 28 120.0763 107.6526 108.1041 108.6207 107.1405 104.1325 117.5513 122.4572 119.9916 119.8231 120.3158 119.8611 119.8455 121.1618 118.9926 122.2153 117.7832 120.0015 119.6442 120.3549 120.0008 119.837 120.0369 120.1261 122.5222 117.4684 120.0094 111.2272 107.5886 108.7703 109.12 110.7067 109.3598 119.7872 120.2176 119.9951 120.0117 121.1377 118.8507 122.5922 117.4018 120.006 119.9873 120.0061 120.0066 119.9984 121.0283 118.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 11 11 13 13 10 10 13 13 10 10 11 11 9 9 17 17 9 9 16 16 1 1 8 8 9 9 22 22 3 3 11 11 11 11 26 26 4 4 16 16 17 17 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 12 10 12 10 12 23 24 25 23 24 25 23 24 25 9 21 9 21 1 14 1 14 8 21 8 21 16 17 16 17 14 22 14 22 3 18 3 18 19 26 19 26 2 13 2 13 2 12 2 12 4 20 4 20 20 27 20 27 19 28 19 28 18 28 18 28 -135.3909 44.5546 -3.9236 176.0219 110.0013 -70.0532 -48.9124 70.5433 -171.0959 -179.6498 -60.194 58.1668 65.375 -175.1692 -56.8085 179.9318 -0.2288 -0.0151 179.8243 0.1523 -179.9438 -179.9035 0.0004 -179.9836 0.1735 0.0192 -179.8237 -89.9977 90.0052 89.9995 -89.9975 -0.0085 179.9738 179.9943 -0.0234 0.0061 179.9973 -179.997 -0.0057 179.9877 -0.002 -0.0094 -179.999 -0.1079 179.9136 179.9888 0.0103 -179.9859 -0.0063 0.0318 -179.9886 0.0404 -179.9926 -179.9508 0.0162 0.0141 -179.9954 -179.9961 -0.0055 179.9571 -0.0286 -0.0116 -179.9973 -0.0036 179.9825 -179.9941 -0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12246 NPrTT= 59092 LenC2= 9963 LenP2D= 30074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00825 0.01088 0.01686 0.01929 0.02038 0.02079 0.02144 0.02156 0.02156 0.02157 0.02159 0.02161 0.02167 0.02171 0.02188 0.02218 0.02229 0.02364 0.02818 0.02996 0.06288 0.06684 0.08165 0.08897 0.10928 0.12925 0.15482 0.15765 0.15961 0.16005 0.16025 0.16036 0.16088 0.16687 0.19554 0.20667 0.22112 0.22885 0.23735 0.24060 0.24495 0.25009 0.25041 0.25092 0.25120 0.25258 0.25373 0.27484 0.28960 0.30862 0.31698 0.32444 0.32466 0.33352 0.34408 0.34620 0.34921 0.35101 0.35140 0.35153 0.35174 0.35346 0.38320 0.42383 0.42593 0.43286 0.44189 0.44467 0.46047 0.46465 0.46591 0.46609 0.46698 0.49344 0.50168 0.53318 0.90521 RFO step: Lambda=-1.44265646D-07. 1 2 0.00059221 0.00000037 0.00000034 0.00000006 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 3.41233 3.41735 3.43372 3.42182 3.07432 3.09415 3.66352 3.61378 2.64667 2.65398 2.68056 2.82233 2.67903 2.07324 2.69022 2.68789 2.67441 2.65994 2.06453 2.07450 2.07703 2.07572 2.67085 2.66130 2.06859 2.66327 2.66530 2.06731 2.06641 2.10322 1.92707 1.89949 1.81451 1.86729 1.83314 1.98078 2.15959 2.14150 2.08642 2.06591 2.12970 2.08962 2.06302 2.13048 2.16297 2.06500 2.05521 2.12739 2.10722 2.04856 2.10850 2.10093 2.07367 2.10609 2.06482 2.11226 1.86763 1.82125 1.86053 1.96441 1.97858 1.95855 2.10377 2.07497 2.10333 2.12102 2.07011 2.09177 2.11368 2.05906 2.11041 2.09692 2.09640 2.08983 2.07935 2.08677 2.11705 -2.21514 0.87252 0.06413 -3.13140 2.02311 -1.17242 -0.93578 1.14966 -3.05804 3.04911 -1.14863 0.92685 1.12788 -3.06985 -0.99438 3.08990 -0.06425 0.00161 3.13064 0.06749 -3.08075 -3.13289 0.00206 -3.09782 0.05683 -0.00689 -3.13542 -2.34479 0.79394 0.84938 -2.29507 0.00865 -3.11892 3.09826 -0.02932 0.06305 -3.12976 -3.07569 0.01468 3.13243 0.01625 -0.01185 -3.12803 -0.01231 3.13472 3.13585 -0.00031 -3.14140 -0.00511 -0.01361 3.12268 -0.04636 3.08601 -3.13756 -0.00519 -0.00067 -3.13397 3.11520 -0.01811 3.12503 -0.01210 -0.00762 3.13844 0.01050 -3.13564 -3.13934 -0.00230 0.00005 0.00006 0.00005 0.00006 -0.00002 0.00015 -0.00013 -0.00008 0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00024 0.00016 0.00025 -0.00012 0.00026 -0.00082 -0.00085 0.00008 0.00002 -0.00008 0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00008 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00022 0.00007 0.00005 -0.00028 0.00040 0.00014 0.00000 -0.00015 0.00005 0.00006 -0.00010 0.00004 -0.00015 0.00011 -0.00005 0.00006 -0.00001 -0.00002 -0.00008 0.00010 -0.00006 0.00004 0.00002 0.00003 -0.00004 0.00001 0.00031 0.00001 0.00017 -0.00007 -0.00011 -0.00025 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00000 -0.00003 -0.00006 -0.00001 0.00006 0.00030 0.00004 0.00024 -0.00002 0.00010 -0.00015 0.00093 0.00100 0.00080 0.00104 0.00111 0.00090 0.00092 0.00099 0.00078 -0.00031 -0.00022 -0.00006 0.00003 0.00073 0.00047 0.00046 0.00020 -0.00017 -0.00026 -0.00014 -0.00023 -0.00010 -0.00011 -0.00013 -0.00014 0.00019 0.00006 0.00022 0.00009 0.00010 0.00000 0.00011 0.00001 0.00003 0.00007 0.00002 0.00006 -0.00045 -0.00041 -0.00020 -0.00015 0.00000 -0.00004 0.00013 0.00009 -0.00005 -0.00015 0.00005 -0.00005 0.00000 -0.00004 -0.00004 -0.00009 -0.00003 -0.00006 0.00007 0.00004 -0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00004 0.00004 0.00005 0.00013 -0.00014 0.00002 0.00001 0.00001 0.00000 -0.00016 0.00003 -0.00001 0.00003 0.00002 -0.00008 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00006 0.00005 -0.00012 0.00001 0.00006 -0.00007 -0.00002 0.00000 0.00001 0.00003 0.00007 -0.00010 0.00013 -0.00003 -0.00010 -0.00006 0.00001 0.00005 -0.00004 -0.00002 0.00006 0.00003 -0.00006 0.00002 -0.00011 0.00011 -0.00002 0.00003 -0.00004 0.00002 0.00008 -0.00013 0.00006 0.00005 0.00000 -0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00003 -0.00007 0.00010 -0.00004 -0.00002 0.00000 0.00003 0.00004 0.00005 0.00007 0.00072 0.00076 0.00084 0.00070 0.00074 0.00082 0.00067 0.00071 0.00078 0.00010 0.00014 0.00008 0.00012 -0.00016 -0.00003 -0.00014 -0.00001 0.00008 0.00004 -0.00007 -0.00011 -0.00007 -0.00018 0.00008 -0.00003 -0.00001 0.00013 -0.00016 -0.00002 -0.00031 -0.00006 -0.00021 0.00005 -0.00001 0.00001 -0.00011 -0.00009 0.00009 0.00005 -0.00003 -0.00007 0.00005 0.00008 -0.00009 -0.00006 0.00015 0.00036 -0.00011 0.00011 0.00003 0.00012 0.00001 0.00009 0.00002 0.00011 -0.00019 -0.00010 0.00012 0.00003 0.00004 -0.00006 0.00029 0.00025 0.00021 0.00029 -0.00006 0.00039 -0.00096 -0.00083 0.00009 0.00002 -0.00008 -0.00014 0.00002 0.00000 -0.00001 0.00004 -0.00016 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00013 -0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00021 0.00006 0.00011 -0.00023 0.00028 0.00015 0.00006 -0.00022 0.00003 0.00006 -0.00009 0.00007 -0.00008 0.00001 0.00008 0.00003 -0.00011 -0.00008 -0.00008 0.00016 -0.00011 0.00002 0.00008 0.00006 -0.00010 0.00004 0.00020 0.00012 0.00016 -0.00003 -0.00015 -0.00023 0.00004 -0.00009 0.00005 0.00004 -0.00002 -0.00002 -0.00001 -0.00008 0.00010 0.00004 -0.00004 0.00000 -0.00012 0.00010 0.00003 0.00028 0.00005 0.00026 0.00002 0.00016 -0.00008 0.00165 0.00177 0.00163 0.00174 0.00185 0.00172 0.00159 0.00170 0.00157 -0.00020 -0.00008 0.00002 0.00015 0.00057 0.00044 0.00032 0.00019 -0.00009 -0.00022 -0.00021 -0.00034 -0.00017 -0.00029 -0.00005 -0.00017 0.00018 0.00019 0.00006 0.00007 -0.00022 -0.00006 -0.00010 0.00005 0.00002 0.00008 -0.00009 -0.00003 -0.00036 -0.00035 -0.00023 -0.00022 0.00005 0.00004 0.00004 0.00003 0.00009 0.00021 -0.00006 0.00006 0.00003 0.00007 -0.00004 0.00001 -0.00001 0.00005 -0.00013 -0.00006 0.00008 0.00002 0.00004 -0.00003 3.41263 3.41759 3.43392 3.42211 3.07426 3.09454 3.66256 3.61295 2.64676 2.65401 2.68048 2.82219 2.67906 2.07324 2.69021 2.68793 2.67425 2.65991 2.06451 2.07448 2.07702 2.07573 2.67072 2.66124 2.06860 2.66323 2.66534 2.06731 2.06638 2.10325 1.92686 1.89955 1.81462 1.86706 1.83343 1.98093 2.15964 2.14128 2.08645 2.06596 2.12961 2.08969 2.06294 2.13049 2.16305 2.06503 2.05510 2.12730 2.10714 2.04872 2.10839 2.10095 2.07376 2.10616 2.06472 2.11229 1.86783 1.82137 1.86069 1.96438 1.97843 1.95832 2.10382 2.07488 2.10338 2.12107 2.07009 2.09175 2.11367 2.05898 2.11051 2.09696 2.09636 2.08983 2.07923 2.08687 2.11708 -2.21486 0.87256 0.06439 -3.13138 2.02327 -1.17250 -0.93413 1.15143 -3.05641 3.05085 -1.14678 0.92856 1.12947 -3.06815 -0.99281 3.08970 -0.06432 0.00163 3.13079 0.06806 -3.08031 -3.13257 0.00225 -3.09791 0.05661 -0.00710 -3.13576 -2.34496 0.79365 0.84933 -2.29524 0.00883 -3.11874 3.09832 -0.02925 0.06284 -3.12983 -3.07579 0.01473 3.13244 0.01633 -0.01194 -3.12806 -0.01267 3.13437 3.13561 -0.00054 -3.14135 -0.00507 -0.01357 3.12271 -0.04626 3.08622 -3.13762 -0.00514 -0.00064 -3.13390 3.11516 -0.01810 3.12501 -0.01204 -0.00774 3.13839 0.01059 -3.13562 -3.13931 -0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000023 0.002796 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.606066e-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 5 5 5 8 8 9 9 9 10 11 11 12 13 13 15 15 15 16 17 17 18 19 19 20 12 14 16 18 6 7 8 15 10 12 10 11 13 21 16 17 14 14 22 23 24 25 18 19 26 20 20 27 28 1.8057 1.8084 1.817 1.8107 1.6269 1.6374 1.9387 1.9123 1.4006 1.4044 1.4185 1.4935 1.4177 1.0971 1.4236 1.4224 1.4152 1.4076 1.0925 1.0978 1.0991 1.0984 1.4134 1.4083 1.0946 1.4093 1.4104 1.094 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 6 6 7 7 8 5 5 10 10 10 11 8 8 9 9 9 16 1 1 8 9 9 14 2 2 12 5 5 5 23 23 24 3 3 11 11 11 19 4 4 16 17 17 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 10 12 12 11 13 13 9 21 21 16 17 17 8 14 14 14 22 22 12 13 13 23 24 25 24 25 25 11 18 18 19 26 26 16 20 20 20 27 27 19 28 28 120.5058 110.4131 108.8326 103.964 106.9879 105.0314 113.4904 123.7351 122.699 119.5432 118.3678 122.0226 119.7262 118.2021 122.0676 123.9289 118.316 117.7549 121.8902 120.7348 117.3739 120.808 120.3745 118.8127 120.6702 118.3057 121.0234 107.0072 104.3499 106.6004 112.5524 113.3644 112.2166 120.5373 118.887 120.5121 121.5257 118.6088 119.8495 121.105 117.9753 120.9176 120.1448 120.1149 119.7386 119.138 119.5634 121.2981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 11 11 13 13 10 10 13 13 10 10 11 11 9 9 17 17 9 9 16 16 1 1 8 8 9 9 22 22 3 3 11 11 11 11 26 26 4 4 16 16 17 17 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 12 10 12 10 12 23 24 25 23 24 25 23 24 25 9 21 9 21 1 14 1 14 8 21 8 21 16 17 16 17 14 22 14 22 3 18 3 18 19 26 19 26 2 13 2 13 2 12 2 12 4 20 4 20 20 27 20 27 19 28 19 28 18 28 18 -126.9183 49.9916 3.6742 -179.4159 115.9155 -67.1746 -53.6165 65.8709 -175.2131 174.7009 -65.8117 53.1044 64.623 -175.8896 -56.9736 177.0384 -3.681 0.0921 179.3727 3.8668 -176.5139 -179.5013 0.118 -177.4921 3.256 -0.3947 -179.6466 -134.3465 45.4894 48.666 -131.4981 0.4959 -178.7012 177.5174 -1.6796 3.6127 -179.3223 -176.2241 0.8409 179.4748 0.9311 -0.679 -179.2228 -0.7053 179.606 179.6707 -0.018 -179.9889 -0.2931 -0.7796 178.9163 -2.656 176.8152 -179.7689 -0.2976 -0.0383 -179.5634 178.4877 -1.0374 179.0508 -0.693 -0.4365 179.8196 0.6019 -179.6589 -179.8712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,13,10,9,11,18,14,8,16,12,4,2,3,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s3s11;s11;s4s16;s17;s18s19;s10;s13;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203089 0.000000 6.494826 5.753150 0.000000 9.447712 8.350227 3.202479 0.000000 3.194912 5.506297 5.772167 8.366757 0.000000 2.909487 5.633268 7.041050 9.634648 1.453598 0.000000 4.620203 6.628891 5.757085 7.960484 1.454072 2.519084 0.000000 2.712276 4.031294 4.566709 7.235997 1.753620 2.595017 2.611107 0.000000 4.521713 3.982015 3.045861 5.237599 4.004788 4.902993 4.256556 2.412353 0.000000 4.011516 4.519264 3.623017 5.975676 2.698941 3.735148 2.868029 1.395010 1.392708 0.000000 5.973343 5.132822 2.716888 4.031376 5.153609 6.139242 5.071812 3.740009 1.451635 2.461253 0.000000 1.736394 2.745326 4.971747 7.790273 2.765152 3.105086 3.914023 1.394818 2.785340 2.415959 4.236974 0.000000 4.017993 2.677275 3.623411 5.976787 4.542548 5.194400 5.161082 2.789916 1.392632 2.416004 2.461658 2.416067 0.000000 2.721907 1.730698 4.566675 7.236616 4.052792 4.445775 5.022759 2.415963 2.412018 2.789604 3.740013 1.394884 1.394818 0.000000 3.410234 5.894204 5.873151 8.738074 1.776723 2.621979 2.606503 2.784495 4.900194 3.738998 6.052586 3.404439 5.280169 4.653225 0.000000 6.819574 5.894556 1.739281 2.745697 5.914369 7.071782 5.733570 4.604139 2.492400 3.345535 1.394929 5.118616 3.346015 4.604185 6.504546 0.000000 6.737733 5.825033 4.015458 4.518685 5.844304 6.654846 5.637273 4.531465 2.437198 3.285011 1.394716 5.040367 3.285405 4.531568 7.011814 2.415922 0.000000 8.188356 7.122638 2.722629 1.730135 7.141136 8.302165 6.788175 5.912285 3.761611 4.589217 2.415965 6.473199 4.589827 5.912480 7.779265 1.394855 2.789644 0.000000 8.120523 7.065280 4.529243 3.984279 7.083534 7.950297 6.707395 5.856147 3.725509 4.545594 2.416125 6.411714 4.545972 5.856255 8.208463 2.789969 1.395021 2.416124 0.000000 8.761767 7.636654 4.019611 2.675974 7.654791 8.690592 7.220717 6.442395 4.240750 5.079053 2.789831 7.025539 5.079557 6.442561 8.547132 2.416136 2.416029 1.394975 1.394948 0.000000 4.879437 5.605696 3.769249 5.760945 2.838206 4.008006 2.432918 2.167277 2.142170 1.087042 2.659491 3.408769 3.393112 3.876481 3.917183 3.371011 3.328948 4.434321 4.402796 4.865671 0.000000 4.879156 2.803105 3.784715 5.781670 5.630825 6.253547 6.211554 3.878343 2.154431 3.401605 2.678999 3.403301 1.088429 2.157345 6.320986 3.391205 3.346973 4.455264 4.421746 4.886228 4.287647 0.000000 2.748659 5.387645 6.223081 9.250077 2.395815 2.823504 3.540155 3.039209 5.185229 4.196673 6.461055 3.189792 5.278518 4.414385 1.087894 6.945017 7.458345 8.282759 8.717973 9.082430 4.609448 6.273481 0.000000 4.242072 6.931248 6.759667 9.510961 2.350476 2.929540 2.829454 3.732954 5.871038 4.627896 6.956772 4.420417 6.333206 5.711925 1.092910 7.384074 7.857448 8.602085 9.012054 9.345806 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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|28 H 1S|2S 0.74384 1.22400 0.97501 1.00892 1.09684 0.91770 1.78281 1.80356 1.80184 0.22846 0.22651 0.22720 0.67542 0.94224 0.91368 0.51655 0.89398 0.93061 0.74383 1.22402 0.97474 1.00937 1.09431 0.91988 1.80291 1.78346 1.80200 0.22667 0.22839 0.22741 0.93270 0.68388 0.91360 0.90735 0.53519 0.94348 0.74383 1.22402 0.97475 1.00929 1.09196 0.92234 1.80086 1.80222 1.78530 0.22698 0.22729 0.22821 0.90511 0.91724 0.70730 0.87054 0.94482 0.57825 0.74382 1.22403 0.97462 1.00957 1.09189 0.92037 1.79457 1.80151 1.79245 0.22755 0.22751 0.22755 0.82475 0.90669 0.79905 0.75619 0.93691 0.70836 0.74089 1.22759 0.97464 1.00664 1.14535 0.42321 1.80039 1.79991 1.80027 0.20761 0.20797 0.20828 0.75779 0.74961 0.75308 0.31804 0.36054 0.42118 1.13255 0.85906 0.95602 1.03254 1.05142 1.21078 1.14306 0.33455 0.44698 0.39365 1.13253 0.85907 0.95596 1.02212 1.15820 1.02068 1.23203 0.40789 0.31937 0.46795 1.17419 0.81377 0.73776 0.55223 0.92574 0.89437 0.85881 0.02932 -0.14172 0.23504 1.17427 0.81379 0.75465 0.40010 0.92566 0.92833 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0.23341 0.51623 0.21812 0.51806 0.23357 0.51387 0.22038 3.3392 2.1002 1.1469 4.1081 -154.0806 -159.1624 -146.0362 -2.3461 -25.0131 -7.7511 -0.9876 -6.0694 7.0569 -2.3461 -25.0131 -7.7511 141.4362 -1.7768 -101.1725 33.2638 -12.8150 -3.5109 30.3613 -14.9885 -11.1741 31.0457 -8501.2328 -2477.4595 -1190.0777 111.8307 -637.5013 146.1603 -28.6608 -266.3765 -1.6501 -1851.1064 -1588.7179 -614.1807 -85.4889 -114.8550 62.7831 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,13,10,9,11,18,14,8,16,12,4,2,3,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s3s11;s11;s4s16;s17;s18s19;s10;s13;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260589 0.000000 6.864807 5.163271 0.000000 9.790397 8.090194 3.227658 0.000000 3.437567 5.762311 6.944579 9.212759 0.000000 3.381924 6.060984 8.160155 10.448189 1.626863 0.000000 4.998815 6.914663 6.985622 8.774533 1.637353 2.834076 0.000000 2.812934 4.093326 5.237545 7.713931 1.938651 2.933451 2.823342 0.000000 4.668758 4.103889 3.198317 5.387872 4.162728 5.185384 4.306280 2.438010 0.000000 4.129990 4.620739 4.363424 6.490929 2.807928 3.964539 2.909444 1.400560 1.418489 0.000000 6.161353 5.308515 2.820807 4.140728 5.301875 6.380588 5.045026 3.800547 1.493515 2.516329 0.000000 1.805729 2.807865 5.266529 8.054863 2.958869 3.492436 4.158796 1.404428 2.863071 2.461548 4.355649 0.000000 4.122323 2.768663 3.194960 5.832469 4.718539 5.516129 5.275176 2.786736 1.417684 2.435750 2.546735 2.457141 0.000000 2.806358 1.808382 4.336595 7.185839 4.246363 4.816034 5.214453 2.408961 2.456654 2.812853 3.835602 1.415238 1.407578 0.000000 3.613112 6.230810 7.433823 9.954196 1.912328 2.883094 2.857899 3.055871 5.233938 4.011460 6.415716 3.665377 5.610688 4.958621 0.000000 7.085577 5.764426 1.817045 2.814356 6.501875 7.670095 6.244196 4.931134 2.575022 3.725779 1.423603 5.310578 3.194573 4.561216 7.381474 0.000000 6.916686 6.387322 4.125579 4.614284 5.519790 6.478759 4.953281 4.363981 2.503797 3.024486 1.422369 5.154425 3.678741 4.848709 6.887197 2.436334 0.000000 8.461112 7.094037 2.789345 1.810748 7.635055 8.805354 7.160420 6.193972 3.858163 4.897933 2.463194 6.671297 4.548482 5.936815 8.575294 1.413351 2.803934 0.000000 8.319079 7.608255 4.637484 4.085399 6.818531 7.790340 6.069113 5.753295 3.814051 4.390359 2.470065 6.547508 4.902131 6.160588 8.152187 2.822363 1.408298 2.431306 0.000000 9.014701 7.922071 4.114134 2.767537 7.784188 8.869861 7.097828 6.550480 4.352407 5.178439 2.860329 7.210074 5.262579 6.628377 8.929007 2.455747 2.442856 1.409341 1.410415 0.000000 4.960596 5.717154 4.875600 6.586213 2.812587 4.086664 2.283573 2.148846 2.206411 1.097113 2.762937 3.433249 3.448653 3.908923 4.077683 3.982438 2.854544 4.941032 4.090010 4.998418 0.000000 4.964216 2.862936 2.803753 5.344890 5.810304 6.567442 6.319617 3.878905 2.183967 3.433607 2.781139 3.435541 1.092501 2.158030 6.665023 3.015134 3.969562 4.270580 4.992148 5.120917 4.369585 0.000000 2.872131 5.700134 7.600829 10.341566 2.467828 3.027373 3.765847 3.226404 5.483829 4.409280 6.802553 3.395536 5.582565 4.692888 1.097777 7.729770 7.407108 9.009147 8.731950 9.466808 4.716573 6.596153 0.000000 4.478474 7.271421 8.426095 10.815954 2.430418 3.083467 3.051515 3.979866 6.164222 4.860730 7.270111 4.671378 6.634792 6.002841 1.099118 8.277028 7.599880 9.406596 8.815174 9.659718 4.748155 7.703121 1.827209 0.000000 4.125951 6.291021 6.792280 9.265761 2.462471 3.778750 2.982516 3.148383 4.949038 3.821789 6.013141 3.842166 5.414990 4.950230 1.098424 6.832422 6.577237 7.992401 7.773514 8.422680 3.828687 6.422866 1.835227 1.824165 0.000000 6.545110 6.423852 4.990039 5.708795 4.894658 5.693253 4.298922 3.975616 2.678474 2.767257 2.170819 4.882057 3.869523 4.812718 6.453492 3.426539 1.094649 3.898451 2.171666 3.433271 2.476212 4.358229 6.998627 7.084929 6.295460 0.000000 8.989025 8.466750 5.731275 4.939264 7.236633 8.101766 6.344228 6.383851 4.677538 5.062047 3.457610 7.266253 5.800761 6.989169 8.679879 3.916333 2.173955 3.423767 1.093976 2.171821 4.618067 5.943113 9.320822 9.247218 8.366952 2.502078 0.000000 10.107329 8.956424 4.956841 2.872358 8.800486 9.882051 8.023402 7.626459 5.445878 6.246278 3.953695 8.303004 6.331561 7.706988 9.944000 3.440534 3.441651 2.168572 2.188016 1.093498 6.001440 6.127326 10.515726 10.640747 9.414248 4.347134 2.521185 0.000000 0.3497360 0.1194433 0.0974431 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= 240 240 242 243 243 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 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 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= 12246 NPrTT= 59092 LenC2= 9785 LenP2D= 29374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.76531523917 -2886.62339700166 0.141918237511 -2887.22313302572 -0.599736024057 -2887.23852217625 -0.015389150534 -2887.40265235084 -0.164130174591 -2887.41100311448 -0.008350763637 -2887.41365093408 -0.002647819600 -2887.41396661084 -0.000315676762 -2887.41403346420 -0.000066853355 -2887.41403658625 -0.000003122052 -2887.41414452275 -0.000107936504 -2887.41415013548 -0.000005612726 -2887.41414789816 0.000002237317 -2887.41415060997 -0.000002711813 -2887.41415067467 -0.000000064698 -2887.41415067586 -0.000000001184 -2887.41415067601 -0.000000000159 -2887.41415067601 0.000000000006 -2887.41415067601 -0.000000000004 -2887.41415068 19 2.880696035390e+03 -1.131673703856e+04 3.305544998994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218286 IEndB= 218286 NGot= 402653184 MDV= 402517331 LenX= 402517331 LenY= 402451354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31375159e+00 8.26289876e-01 4.51235785e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.033184393 0.016906892 0.006228109 -0.012806505 0.033420214 0.004414556 -0.013098670 0.000319003 0.031505702 0.021565611 -0.006942230 0.030439501 0.010817860 0.058847773 0.092002036 -0.140457995 0.038982353 -0.108748897 0.098635683 -0.148702440 -0.036022760 0.042304540 0.033304239 0.003346524 -0.007572240 0.002732192 0.004727019 -0.002008934 -0.008267356 -0.000337277 0.004213716 0.000252294 -0.007788403 0.006041023 -0.004191429 -0.001072818 0.002428083 0.004730547 -0.000316621 0.012496466 -0.013162755 -0.003534282 -0.010234274 -0.005492392 0.044621475 0.008334331 -0.000916019 -0.010148221 0.004235577 0.000291386 -0.013111000 -0.003486853 0.002054181 -0.018084731 0.003537139 -0.000141192 -0.008048564 0.008048532 -0.000960148 -0.009415634 -0.002552409 -0.006682059 -0.000330317 0.001835484 0.003247655 0.000518476 -0.002451676 0.006676268 0.000063790 -0.002348187 -0.004852213 -0.002017036 0.003558441 -0.000972698 0.004239749 -0.005706505 0.001112380 -0.001001510 0.002814040 -0.000267701 -0.004991764 0.005042115 -0.001326744 0.002862899 0.148702440 0.032825310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2887.50276039971 -2887.50277568355 -0.000015283833 -2887.50276879597 0.000006887580 -2887.50277610973 -0.000007313763 -2887.50277644327 -0.000000333543 -2887.50277645403 -0.000000010752 -2887.50277645627 -0.000000002246 -2887.50277645670 -0.000000000425 -2887.50277645657 0.000000000128 -2887.50277645662 -0.000000000050 -2887.50277646 10 2.878172332281e+03 -1.113861999970e+04 3.218376252210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218286 IEndB= 218286 NGot= 402653184 MDV= 402517331 LenX= 402517331 LenY= 402451354 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.742540 -100.733340 -100.730888 -100.726157 -88.306824 -18.772018 -18.771665 -10.017658 -10.009463 -10.002829 -9.999231 -9.985741 -9.969705 -9.967002 -9.961039 -9.958239 -9.955116 -9.948728 -9.944051 -9.943712 -9.221338 -9.212214 -9.209868 -9.205085 -7.898653 -7.047643 -7.038478 -7.035951 -7.033317 -7.032459 -7.031266 -7.024128 -7.023454 -7.021947 -7.021113 -7.017050 -7.016362 -5.918327 -5.916706 -5.915886 -0.978769 -0.885666 -0.868452 -0.855155 -0.812696 -0.807613 -0.796606 -0.786376 -0.744895 -0.728148 -0.713289 -0.691930 -0.688234 -0.633010 -0.609739 -0.582169 -0.567195 -0.559845 -0.507733 -0.487628 -0.481743 -0.467373 -0.456311 -0.445595 -0.441080 -0.436410 -0.427433 -0.422270 -0.413937 -0.410829 -0.403593 -0.392381 -0.390011 -0.384463 -0.372696 -0.357408 -0.355242 -0.331884 -0.327213 -0.318437 -0.313113 -0.312127 -0.302617 -0.289922 -0.282634 -0.273018 -0.260062 -0.259487 -0.249763 -0.246085 -0.243862 -0.241955 -0.241268 -0.107761 -0.103287 -0.090844 -0.075180 -0.066331 -0.063503 -0.060806 -0.029343 -0.016979 -0.011239 -0.004218 0.003492 0.049280 0.067720 0.079260 0.097598 0.102473 0.114460 0.122569 0.125088 0.131502 0.137612 0.155749 0.179082 0.180495 0.183141 0.188579 0.202299 0.213659 0.222409 0.230748 0.233396 0.242953 0.251925 0.252734 0.268042 0.284255 0.296441 0.302606 0.312672 0.323539 0.325870 0.334491 0.340470 0.342848 0.346463 0.351236 0.354424 0.355605 0.363062 0.365817 0.370462 0.386341 0.394426 0.401273 0.407906 0.424658 0.436614 0.453817 0.462355 0.472769 0.482619 0.484375 0.497719 0.505410 0.511332 0.520999 0.526261 0.534178 0.568726 0.577667 0.583865 0.586013 0.593834 0.614461 0.626007 0.633743 0.647990 0.655033 0.663653 0.678468 0.687053 0.689832 0.698780 0.708245 0.719295 0.724681 0.727921 0.742996 0.754155 0.768521 0.778485 0.803653 0.829514 0.847939 0.865654 0.877818 0.890155 0.896645 0.905005 0.926264 0.931367 0.940823 0.969006 0.987386 1.005131 1.018022 1.039852 1.056609 1.071326 1.095347 1.111566 1.114329 1.131522 1.175228 1.190839 1.213982 1.223812 1.308029 1.360181 1.374100 1.426280 1.538793 5.051402 5.077651 5.106966 5.833924 5.839566 5.842431 5.849905 5.866143 5.870776 5.876202 5.880344 5.892601 5.900965 5.944363 5.965107 7.357245 8.726811 8.765288 8.897017 8.911765 22.199232 22.378499 22.497705 22.503809 22.517239 22.535757 22.584399 22.619157 22.640012 22.656378 22.659147 22.743316 22.761805 41.403125 41.438577 191.604433 217.620652 217.666522 217.811499 217.828099 137.016806 137.016838 137.016795 137.016850 121.098151 29.119327 29.119131 15.955327 15.955457 15.955219 15.955612 15.952901 15.954105 15.953897 15.954000 15.953279 15.952661 15.954677 15.954399 15.955247 21.398462 21.398318 21.398224 21.398231 18.406231 20.478732 20.478642 20.478813 20.497821 20.498605 20.478673 20.497923 20.498309 20.497478 20.498059 20.497779 20.498182 17.468860 17.474453 17.475940 2.586816 2.844072 1.868459 1.941412 2.348343 2.550181 2.667118 2.131055 2.133841 2.003783 1.879897 2.110035 2.062744 1.979735 1.710474 1.959686 1.822534 1.812220 1.534514 1.416126 1.510566 1.623334 1.435724 1.843394 1.820131 1.454308 1.929121 1.792555 1.793618 1.376270 1.239016 1.964187 1.203928 1.912740 1.651260 1.660393 1.675212 1.669053 1.856290 1.882440 2.042797 1.969095 2.259742 2.515734 2.250381 1.982969 2.161130 1.883814 2.216869 2.117738 1.833371 2.031017 2.036509 1.957586 2.490168 1.689079 1.678824 2.398253 2.732657 2.143405 2.658519 2.674865 3.010942 2.923394 2.775208 1.956390 1.817284 1.293625 1.319838 1.329776 1.305677 1.163437 1.337513 1.086485 1.403608 1.228836 1.761394 1.353340 1.142541 1.131835 1.418381 1.339701 1.425616 1.431381 1.628859 1.547420 1.404123 1.510086 1.692099 1.439763 1.501120 1.622294 1.740548 1.839088 1.937693 2.053154 1.681471 2.256070 1.654841 1.721385 2.268202 1.934561 1.988985 2.116872 1.700389 1.936558 1.868731 2.003174 1.878943 2.104527 2.202560 2.053588 2.153710 2.248484 2.300774 2.270532 2.350644 2.527075 2.912324 2.455733 1.925729 2.658968 2.416807 2.754423 2.951304 3.078160 2.435036 2.746489 3.000780 2.936017 2.749742 2.879616 3.056773 2.942873 2.739470 3.007392 2.843452 2.854531 2.798214 2.528723 2.835926 2.620242 2.532726 2.666657 2.620702 2.769372 2.704414 3.010954 3.086689 2.882676 2.997860 3.019446 2.918015 2.887303 2.974301 3.051845 2.968659 2.965686 3.082910 2.994762 3.197860 2.821725 3.049629 2.971394 3.311791 3.415084 2.931498 3.315824 3.516505 3.849594 2.902854 3.079035 4.170282 3.942316 3.109625 4.598549 13.876647 13.846514 13.853313 16.517182 16.520221 16.519115 16.523196 16.574068 16.512079 16.571005 16.521036 16.576692 16.576572 16.507796 16.510879 29.763225 34.829055 34.853897 34.917476 34.925123 57.408342 57.403699 57.395255 57.408720 57.409629 57.408094 57.404848 57.400703 57.396576 57.395982 57.397121 57.385720 57.383163 105.858232 105.853549 495.380084 561.854608 561.907053 562.070494 562.078459 2.878172332281D+03 PT7295.500S 2017-07-31T00:29:54.000+02:00 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 S O O C C C C C C C C C C C C C H H H H H H H H 0.090855 0.046825 0.039704 0.032609 1.096985 -0.560614 -0.575806 -0.079511 0.373685 -0.414048 0.435573 -0.159404 -0.363084 -0.088372 -0.791879 -0.342395 -0.382964 -0.136264 -0.212366 -0.230414 0.319255 0.284821 0.273824 0.299790 0.263423 0.265651 0.248377 0.265744 0.00000 -18.77202 -18.77167 -10.01766 -10.00946 -10.00283 -9.99923 -9.98574 -9.96970 -9.96700 -9.96104 -9.95824 -9.95512 -9.94873 -9.94405 -9.94371 -9.22134 -9.21221 -9.20987 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-0.09104 -0.02979 -0.09349 0.05598 0.04263 0.07594 -0.03900 -0.05910 0.01002 0.00129 0.00278 0.00112 -0.04214 0.03775 -0.00260 0.02348 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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|28 H 1S|2S 0.74386 1.22398 0.97521 1.00923 1.09830 0.91895 1.78218 1.80264 1.80214 0.22884 0.22688 0.22735 0.66259 0.92668 0.91552 0.55555 0.91660 0.94078 0.74385 1.22399 0.97499 1.00966 1.09539 0.92434 1.80272 1.78364 1.80079 0.22696 0.22880 0.22774 0.92700 0.68051 0.89546 0.92516 0.58993 0.93080 0.74385 1.22399 0.97505 1.00942 1.09437 0.92377 1.80320 1.79842 1.78559 0.22687 0.22779 0.22871 0.93364 0.86654 0.70434 0.92247 0.88632 0.63621 0.74384 1.22400 0.97488 1.00986 1.09341 0.92332 1.79006 1.80168 1.79552 0.22824 0.22762 0.22778 0.76292 0.90724 0.83235 0.70455 0.94527 0.81067 0.74103 1.22739 0.97759 1.00561 1.13213 0.61747 1.79708 1.79697 1.79738 0.20871 0.20918 0.20930 0.70523 0.69932 0.70227 0.37350 0.43589 0.44898 1.13290 0.85889 0.98084 1.02419 1.00263 1.18231 1.06754 0.38349 0.47982 0.40664 1.13286 0.85891 0.97832 1.01573 1.06670 0.97399 1.22153 0.41330 0.38044 0.50683 1.17443 0.81379 0.73756 0.61451 0.88106 0.84600 0.83800 0.02157 -0.10457 0.19610 1.17435 0.81386 0.75426 0.43818 0.90166 0.90460 0.79505 -0.15101 -0.27098 0.22152 1.17436 0.81387 0.75027 0.60527 0.89446 0.95904 0.76864 0.02939 0.22723 0.22238 1.17434 0.81385 0.75232 0.42798 0.89399 0.82572 0.88630 -0.18256 0.14512 -0.19648 1.17440 0.81388 0.73103 0.75284 0.78990 0.91704 0.85083 -0.03849 -0.04921 0.21462 1.17438 0.81391 0.75445 0.55625 0.91421 0.93034 0.76945 0.09510 0.14913 0.20698 1.17445 0.81389 0.74166 0.67440 0.93334 0.78029 0.83403 -0.04446 -0.05923 0.22516 1.17432 0.81424 0.73644 0.79055 0.93015 0.96373 0.78974 0.19343 0.22258 0.11379 1.17444 0.81380 0.73270 0.76237 0.92670 0.83228 0.78490 0.03210 0.21197 0.04418 1.17438 0.81400 0.75366 0.56399 0.94030 0.79026 0.88210 0.13495 0.19959 0.12948 1.17445 0.81391 0.74210 0.66622 0.83100 0.85323 0.86137 -0.07872 0.18750 0.04800 1.17440 0.81413 0.75620 0.52444 0.90934 0.79797 0.90253 -0.03084 0.21929 0.15617 1.17439 0.81407 0.75553 0.53474 0.95502 0.79451 0.86245 0.15221 0.17091 0.01280 0.50011 0.16877 0.50832 0.19591 0.49944 0.22245 0.50044 0.20328 0.50088 0.22834 0.51315 0.22034 0.51322 0.24061 0.50986 0.22286 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 S O O C C C C C C C C C C C C C H H H H H H H H 0.042724 0.008303 0.009459 -0.003219 0.914977 -0.519246 -0.548611 -0.018462 0.418508 -0.444916 0.459428 -0.156837 -0.364191 -0.073526 -0.728973 -0.315435 -0.382708 -0.099058 -0.223638 -0.226622 0.331121 0.295773 0.278119 0.296281 0.270783 0.266513 0.246176 0.267277 0.00000 8.42426771e-01 -1.01561498e-01 6.44446031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1412 -0.2581 1.6380 2.7083 -152.5360 -157.1163 -151.3132 -1.9418 -27.1588 -6.8354 1.1192 -3.4611 2.3419 -1.9418 -27.1588 -6.8354 45.5384 -127.1294 -105.4520 7.8475 -92.2165 -1.0688 25.8911 -56.7571 -14.9208 41.4262 -9439.6378 -2738.0440 -1203.6566 -225.8454 -657.2906 -176.4306 -509.4232 -220.5754 -448.1729 -1990.0090 -1812.8562 -651.7674 -223.2078 -121.0978 -103.0175 0 -2887.5027765 3.226E-9 5.19E-5 0.8320959,-2.573272,1.7411761,-1.4436643,-20.1918921,-5.081954 C01 [X(C13H8Cl4O2S1)] 0.8424268 -0.1015615 0.644446 @ -0.000054423 0.000006246 0.000008659 -0.000007477 0.000054504 0.000008997 0.000000795 0.000028744 0.000044228 0.000049101 0.000015105 0.000039894 -0.000052843 0.000199833 0.000113750 0.000021464 -0.000003892 0.000013553 0.000087994 -0.000123993 -0.000033951 -0.000146924 -0.000129043 -0.000032716 0.000031681 -0.000059785 -0.000007707 0.000030528 0.000025988 0.000009168 -0.000087567 0.000051010 0.000026561 0.000130875 0.000034575 -0.000005183 0.000007969 0.000039613 0.000003616 -0.000045794 -0.000099612 -0.000026635 0.000036930 0.000011450 -0.000090801 0.000061118 -0.000045923 -0.000070942 0.000042000 -0.000015926 -0.000009398 -0.000119560 -0.000004126 -0.000023449 -0.000033997 0.000003838 0.000007539 0.000058152 0.000014124 0.000018442 0.000003617 0.000003982 -0.000007770 0.000000365 -0.000003384 -0.000002112 -0.000002894 -0.000002989 0.000002569 0.000004476 -0.000003256 0.000011077 -0.000002346 0.000001130 0.000004907 -0.000003257 -0.000001221 -0.000001383 -0.000001019 0.000002216 -0.000000648 -0.000008963 0.000000792 -0.000000266 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,13,10,9,11,18,14,8,16,12,4,2,3,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s3s11;s11;s4s16;s17;s18s19;s10;s13;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149198 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8Cl4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.01489999999984 0 1 AuxInfo=1/0/N:15,19,17,20,13,10,9,11,18,14,8,16,12,4,2,3,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s3s11;s11;s4s16;s17;s18s19;s10;s13;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31418.inp" -scrdir="/scratch/" chk=000149198-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149198 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 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 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| 0.000172 0.000060 0.058952 0.019107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.930899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2154.5686417357 256 572 256 93 93 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,13,10,9,11,18,14,8,16,12,4,2,3,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s3s11;s11;s4s16;s17;s18s19;s10;s13;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260589 0.000000 6.864807 5.163271 0.000000 9.790396 8.090195 3.227658 0.000000 3.437566 5.762311 6.944579 9.212759 0.000000 3.381924 6.060985 8.160156 10.448190 1.626863 0.000000 4.998815 6.914663 6.985622 8.774533 1.637354 2.834076 0.000000 2.812934 4.093327 5.237546 7.713931 1.938651 2.933451 2.823342 0.000000 4.668758 4.103889 3.198317 5.387872 4.162728 5.185385 4.306280 2.438010 0.000000 4.129990 4.620740 4.363424 6.490929 2.807928 3.964539 2.909444 1.400560 1.418489 0.000000 6.161353 5.308516 2.820807 4.140728 5.301875 6.380589 5.045026 3.800547 1.493515 2.516329 0.000000 1.805729 2.807866 5.266529 8.054862 2.958869 3.492436 4.158796 1.404428 2.863071 2.461548 4.355649 0.000000 4.122323 2.768663 3.194960 5.832468 4.718539 5.516130 5.275176 2.786737 1.417683 2.435751 2.546735 2.457141 0.000000 2.806358 1.808383 4.336595 7.185839 4.246363 4.816035 5.214452 2.408961 2.456653 2.812853 3.835602 1.415237 1.407578 0.000000 3.613111 6.230810 7.433823 9.954195 1.912328 2.883094 2.857899 3.055871 5.233937 4.011460 6.415716 3.665377 5.610688 4.958621 0.000000 7.085576 5.764427 1.817045 2.814356 6.501875 7.670095 6.244196 4.931134 2.575022 3.725779 1.423603 5.310578 3.194573 4.561216 7.381474 0.000000 6.916686 6.387323 4.125579 4.614284 5.519790 6.478760 4.953281 4.363982 2.503798 3.024487 1.422369 5.154425 3.678742 4.848709 6.887198 2.436334 0.000000 8.461111 7.094037 2.789345 1.810748 7.635055 8.805354 7.160420 6.193972 3.858163 4.897933 2.463193 6.671297 4.548481 5.936814 8.575294 1.413351 2.803933 0.000000 8.319078 7.608255 4.637483 4.085399 6.818531 7.790341 6.069112 5.753295 3.814051 4.390358 2.470065 6.547507 4.902130 6.160587 8.152186 2.822362 1.408297 2.431306 0.000000 9.014700 7.922071 4.114133 2.767536 7.784188 8.869862 7.097827 6.550480 4.352407 5.178439 2.860329 7.210074 5.262578 6.628376 8.929007 2.455747 2.442855 1.409341 1.410415 0.000000 4.960596 5.717154 4.875600 6.586213 2.812587 4.086664 2.283573 2.148846 2.206411 1.097112 2.762937 3.433249 3.448653 3.908922 4.077683 3.982438 2.854544 4.941031 4.090010 4.998418 0.000000 4.964216 2.862936 2.803753 5.344890 5.810305 6.567443 6.319617 3.878906 2.183967 3.433608 2.781140 3.435541 1.092501 2.158031 6.665023 3.015134 3.969562 4.270579 4.992148 5.120917 4.369585 0.000000 2.872131 5.700135 7.600829 10.341566 2.467827 3.027374 3.765847 3.226404 5.483829 4.409280 6.802554 3.395536 5.582565 4.692888 1.097777 7.729770 7.407108 9.009147 8.731950 9.466807 4.716573 6.596154 0.000000 4.478474 7.271422 8.426095 10.815954 2.430417 3.083467 3.051515 3.979866 6.164222 4.860730 7.270111 4.671379 6.634793 6.002841 1.099119 8.277028 7.599880 9.406596 8.815174 9.659717 4.748155 7.703122 1.827209 0.000000 4.125951 6.291021 6.792280 9.265760 2.462471 3.778750 2.982516 3.148383 4.949037 3.821788 6.013141 3.842166 5.414990 4.950229 1.098425 6.832422 6.577237 7.992400 7.773513 8.422679 3.828686 6.422866 1.835227 1.824166 0.000000 6.545110 6.423852 4.990039 5.708795 4.894659 5.693253 4.298922 3.975617 2.678475 2.767257 2.170819 4.882057 3.869523 4.812718 6.453492 3.426539 1.094649 3.898451 2.171666 3.433270 2.476213 4.358229 6.998628 7.084930 6.295460 0.000000 8.989024 8.466750 5.731275 4.939264 7.236633 8.101766 6.344227 6.383851 4.677538 5.062046 3.457610 7.266252 5.800761 6.989168 8.679878 3.916333 2.173954 3.423767 1.093976 2.171821 4.618067 5.943113 9.320822 9.247218 8.366951 2.502078 0.000000 10.107329 8.956424 4.956841 2.872358 8.800486 9.882052 8.023402 7.626459 5.445879 6.246278 3.953695 8.303004 6.331561 7.706988 9.944000 3.440534 3.441651 2.168572 2.188016 1.093498 6.001440 6.127326 10.515727 10.640747 9.414247 4.347133 2.521186 0.000000 C13H8Cl4O2S 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,13,10,9,11,18,14,8,16,12,4,2,3,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s3s11;s11;s4s16;s17;s18s19;s10;s13;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3497360 0.1194433 0.0974431 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= 12246 NPrTT= 59092 LenC2= 9785 LenP2D= 29374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.84166652662 -2885.50174150483 1.339925021788 -2886.82027916949 -1.318537664653 -2887.08942740629 -0.269148236805 -2887.39833572032 -0.308908314031 -2887.41248677675 -0.014151056430 -2887.49262210367 -0.080135326920 -2887.50046921966 -0.007847115984 -2887.50226103370 -0.001791814048 -2887.50252619881 -0.000265165108 -2887.50255169920 -0.000025500387 -2887.50255567452 -0.000003975323 -2887.50270477532 -0.000149100802 -2887.50270467073 0.000000104592 -2887.50270411145 0.000000559280 -2887.50270787430 -0.000003762851 -2887.50270832708 -0.000000452779 -2887.50270834939 -0.000000022312 -2887.50270835078 -0.000000001385 -2887.50270835083 -0.000000000049 -2887.50270835085 -0.000000000017 -2887.50270835 21 2.878172408445e+03 -1.113861960848e+04 3.218375849953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218698 IEndB= 218698 NGot= 402653184 MDV= 402516919 LenX= 402516919 LenY= 402450942 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.74D-14 1.15D-09 XBig12= 6.49D+02 8.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.74D-14 1.15D-09 XBig12= 2.09D+02 3.29D+00. 84 vectors produced by pass 2 Test12= 1.74D-14 1.15D-09 XBig12= 7.67D-01 9.28D-02. 84 vectors produced by pass 3 Test12= 1.74D-14 1.15D-09 XBig12= 1.49D-03 3.17D-03. 80 vectors produced by pass 4 Test12= 1.74D-14 1.15D-09 XBig12= 6.33D-07 6.12D-05. 23 vectors produced by pass 5 Test12= 1.74D-14 1.15D-09 XBig12= 9.55D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.15D-09 XBig12= 3.12D-14 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 442 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.567 -12.628 222.690 -2.930 16.852 131.116 556.897 -49.955 477.815 28.794 50.121 251.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2857.300S 2017-07-31T00:42:25.000+02:00 -100.74257 -100.73335 -100.73087 -100.72616 -88.30682 -18.77202 -18.77166 -10.01767 -10.00947 -10.00283 -9.99923 -9.98574 -9.96971 -9.96700 -9.96103 -9.95824 -9.95512 -9.94873 -9.94404 -9.94371 -9.22136 -9.21223 -9.20986 -9.20509 -7.89865 -7.04767 -7.03849 -7.03594 -7.03334 -7.03249 -7.03127 -7.02414 -7.02347 -7.02194 -7.02110 -7.01705 -7.01637 -5.91832 -5.91670 -5.91588 -0.97877 -0.88566 -0.86846 -0.85515 -0.81270 -0.80762 -0.79660 -0.78637 -0.74490 -0.72815 -0.71329 -0.69193 -0.68824 -0.63301 -0.60974 -0.58217 -0.56720 -0.55985 -0.50773 -0.48763 -0.48174 -0.46737 -0.45631 -0.44560 -0.44107 -0.43641 -0.42744 -0.42227 -0.41394 -0.41083 -0.40360 -0.39238 -0.39001 -0.38446 -0.37270 -0.35741 -0.35524 -0.33189 -0.32722 -0.31843 -0.31312 -0.31213 -0.30262 -0.28993 -0.28264 -0.27302 -0.26006 -0.25949 -0.24976 -0.24608 -0.24386 -0.24196 -0.24127 -0.10776 -0.10329 -0.09085 -0.07518 -0.06633 -0.06350 -0.06081 -0.02933 -0.01698 -0.01124 -0.00422 0.00350 0.04927 0.06772 0.07927 0.09760 0.10247 0.11446 0.12257 0.12509 0.13151 0.13761 0.15574 0.17909 0.18050 0.18317 0.18858 0.20229 0.21366 0.22243 0.23075 0.23339 0.24296 0.25196 0.25275 0.26804 0.28424 0.29646 0.30264 0.31267 0.32354 0.32587 0.33449 0.34048 0.34285 0.34648 0.35129 0.35444 0.35561 0.36306 0.36583 0.37049 0.38632 0.39445 0.40126 0.40795 0.42465 0.43662 0.45379 0.46236 0.47275 0.48263 0.48438 0.49772 0.50541 0.51134 0.52100 0.52624 0.53418 0.56870 0.57767 0.58387 0.58602 0.59387 0.61447 0.62600 0.63373 0.64799 0.65503 0.66363 0.67846 0.68703 0.68981 0.69878 0.70825 0.71933 0.72469 0.72792 0.74302 0.75418 0.76853 0.77847 0.80368 0.82950 0.84796 0.86565 0.87783 0.89017 0.89665 0.90503 0.92626 0.93133 0.94082 0.96900 0.98739 1.00515 1.01803 1.03986 1.05661 1.07132 1.09535 1.11163 1.11432 1.13151 1.17524 1.19084 1.21399 1.22382 1.30804 1.36018 1.37410 1.42630 1.53882 5.05141 5.07765 5.10698 5.83391 5.83957 5.84244 5.84990 5.86615 5.87075 5.87620 5.88036 5.89260 5.90097 5.94434 5.96513 7.35727 8.72681 8.76528 8.89698 8.91178 22.19923 22.37850 22.49772 22.50381 22.51724 22.53576 22.58440 22.61916 22.64001 22.65638 22.65915 22.74332 22.76180 41.40313 41.43858 191.60444 217.62065 217.66651 217.81148 217.82811 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 S O O C C C C C C C C C C C C C H H H H H H H H 0.042717 0.008305 0.009393 -0.003222 0.915167 -0.519296 -0.548634 -0.018500 0.418672 -0.444939 0.459375 -0.156815 -0.364261 -0.073596 -0.729029 -0.315190 -0.382682 -0.099132 -0.223663 -0.226642 0.331027 0.295809 0.278124 0.296278 0.270771 0.266508 0.246174 0.267281 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 Cl Cl Cl Cl S O O C C C C C C C C C C C C C 0.042717 0.008305 0.009393 -0.003222 0.915167 -0.519296 -0.548634 -0.018500 0.418672 -0.113912 0.459375 -0.156815 -0.068452 -0.073596 0.116144 -0.315190 -0.116174 -0.099132 0.022511 0.040639 0.00000 8.68819468e-01 1.13375461e-01 6.06561736e-01 3.08566841e+02 -1.26284179e+01 2.22690025e+02 -2.92995946e+00 1.68517730e+01 1.31116477e+02 -5.7094 -4.8878 0.0012 0.0021 0.0022 3.4799 25.4609 37.8560 45.0409 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 25.4581 37.8531 45.0348 58.9862 64.8868 95.3636 121.0000 131.1117 145.6318 165.9713 189.9061 196.7402 202.2065 214.2702 228.7331 231.6785 236.8711 255.5189 280.6143 308.9168 339.6302 366.0735 372.7274 403.5714 436.2968 461.4979 480.3133 506.4644 508.7904 522.4628 569.9376 585.5735 629.9718 678.7665 709.7262 713.0082 716.3730 729.9489 792.6683 797.0853 831.8449 893.7218 901.5995 912.1844 944.9683 975.0385 979.0523 992.6818 1009.9095 1017.0885 1061.7315 1112.0628 1131.7503 1154.2732 1193.2448 1200.9765 1282.9461 1302.7652 1332.5850 1355.0568 1380.0194 1402.9879 1409.1271 1418.6488 1420.9025 1459.2571 1535.8684 1558.9689 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