Gaussian 09 GINC-KIMIK2070 CBGUSER 000227071 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.99469999999985 0 1 AuxInfo=1/0/N:16,15,14,10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:1.3,2.3,8.3,9.3/rA:28ClClClClSCCCCCC3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s5;s14;s15;s7;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25433.inp" -scrdir="/scratch/" chk=000227071.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227071 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 14 14 15 15 16 16 6 8 11 12 13 14 7 9 11 10 13 17 9 10 12 18 19 20 21 12 22 23 15 24 25 16 26 27 28 1.7474 1.7445 1.6926 1.6921 1.7973 1.81 1.5579 1.5401 1.5093 1.564 1.5228 1.1008 1.5377 1.5492 1.5076 1.0973 1.0991 1.097 1.096 1.3377 1.0941 1.0946 1.4949 1.0951 1.0948 1.3379 1.0877 1.0844 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 13 1 1 1 7 7 9 6 6 6 10 10 13 2 2 2 9 9 10 6 6 6 8 8 18 7 7 7 8 8 20 3 3 6 4 4 8 5 5 5 7 7 22 5 5 5 15 15 24 14 14 16 15 15 27 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 7 9 11 9 11 11 10 13 17 13 17 17 9 10 12 10 12 12 8 18 19 18 19 19 8 20 21 20 21 21 6 12 12 8 11 11 7 22 23 22 23 23 15 24 25 24 25 25 16 26 26 27 28 28 98.9232 115.2322 113.1603 117.049 100.0709 110.3265 98.4708 102.3109 115.744 108.4493 113.224 107.88 108.8162 113.7023 115.0428 117.2838 101.5173 98.7519 108.2911 93.218 113.5374 113.7663 113.3742 113.7335 108.6985 102.6402 109.4719 113.8422 111.4421 111.0934 108.3156 124.3531 128.1972 107.3372 124.3497 128.2118 107.3317 109.7482 108.2848 109.3087 111.2856 109.9664 108.1989 110.1773 109.0586 109.149 111.2635 108.9335 108.2119 123.8874 117.8253 118.2638 120.4176 121.5775 118.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 14 13 13 13 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 9 9 6 6 6 13 13 13 17 17 17 6 6 6 10 10 10 17 17 17 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 3 3 6 6 5 5 24 24 25 25 14 14 26 26 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 7 22 23 15 24 25 10 13 17 10 13 17 10 13 17 8 18 19 8 18 19 8 18 19 3 12 3 12 3 12 8 20 21 8 20 21 8 20 21 5 22 23 5 22 23 5 22 23 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 4 8 4 8 16 26 16 26 16 26 27 28 27 28 -179.9985 -58.3414 59.3235 -179.9927 -57.5994 60.4341 -160.9665 75.4384 -47.1329 -39.2788 -162.8739 74.5548 63.7438 -59.8512 177.5775 -177.6126 65.1348 -59.8874 59.2337 -58.0188 176.9589 -53.295 -170.5476 64.4302 -26.5397 157.0441 107.8533 -68.5629 -148.0414 35.5424 3.0196 121.487 -117.136 128.2887 -113.2438 8.1332 -111.2328 7.2347 128.6116 178.1455 58.3031 -61.5752 60.4677 -59.3747 -179.2531 -59.4776 -179.32 60.8017 178.1635 -64.4469 60.4109 -57.6943 59.6953 -175.4469 53.126 170.5156 -64.6266 157.6415 40.5698 -80.3181 34.4104 -82.6613 156.4508 -68.9397 173.9886 53.1007 26.1656 -157.3259 148.6478 -34.8437 -106.0652 70.4432 -0.3897 -176.7206 175.8453 -0.4857 120.8649 -60.9306 -0.2196 177.9849 -119.4311 58.7734 179.116 -0.9271 0.9189 -179.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 9870 NPrTT= 46120 LenC2= 8297 LenP2D= 24972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.07D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00307 0.00411 0.00453 0.00532 0.01347 0.01696 0.01762 0.01859 0.02522 0.02576 0.02902 0.02918 0.03622 0.04019 0.04853 0.05048 0.05168 0.05212 0.05327 0.05485 0.05704 0.05881 0.06026 0.06294 0.06656 0.06695 0.06860 0.08028 0.08367 0.08596 0.09938 0.10861 0.11161 0.11658 0.12274 0.13574 0.13805 0.14369 0.15880 0.15988 0.16001 0.18745 0.18835 0.21805 0.22021 0.22466 0.23832 0.23869 0.24264 0.24649 0.24873 0.25213 0.25740 0.26913 0.27317 0.28729 0.29318 0.30203 0.30836 0.31362 0.32835 0.33577 0.33836 0.34007 0.34058 0.34089 0.34147 0.34254 0.34334 0.34371 0.34997 0.35386 0.35467 0.36760 0.36886 0.52892 0.58414 RFO step: Lambda=-1.11147479D-07. 1 2 0.00085978 0.00000044 0.00000031 0.00000019 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 A49 A50 A51 A52 A53 A54 A55 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.50975 3.50790 3.36441 3.35908 3.58780 3.62224 2.99346 2.94080 2.89398 2.98728 2.89505 2.09059 2.94053 2.96548 2.89711 2.08247 2.07735 2.08282 2.08207 2.57471 2.08635 2.08608 2.84062 2.08283 2.08861 2.56522 2.07670 2.07000 2.07305 1.71713 1.98006 2.01717 2.01652 1.76590 1.90055 1.75549 1.77164 1.99774 1.86310 2.00857 1.91512 1.89972 2.01690 1.99077 2.01447 1.78080 1.75461 1.87753 1.60320 1.97326 1.97440 1.97293 1.97658 1.94196 1.78827 1.94598 1.96241 1.92063 1.95300 1.89268 2.17973 2.23197 1.85916 2.17455 2.23331 1.86059 1.89657 1.88893 1.88904 1.94649 1.92920 1.91220 1.91087 1.89124 1.84646 1.95616 1.94093 1.91431 2.16655 2.02460 2.09202 2.12022 2.12288 2.04009 3.10026 -1.06646 1.00457 2.78222 -1.36265 0.68914 -2.85321 1.25523 -0.84786 -0.68153 -2.85628 1.32382 1.15798 -1.01677 -3.11986 -3.10099 1.15648 -1.07092 1.03589 -0.98983 3.06596 -0.91683 -2.94254 1.11324 -0.49866 2.79999 1.75325 -1.23128 -2.68326 0.61539 0.03307 2.08668 -2.06653 2.20052 -2.02905 0.10092 -1.93339 0.12022 2.25020 -3.05211 1.15031 -0.98155 1.18799 -0.89277 -3.02463 -0.96946 -3.05022 1.10111 3.09497 -1.16220 1.06680 -1.01812 1.00789 -3.04629 0.91415 2.94015 -1.11403 2.81399 0.74243 -1.36308 0.62654 -1.44502 2.73265 -1.21095 3.00067 0.89516 0.51981 -2.79316 2.70229 -0.61067 -1.72495 1.24528 -0.01851 -2.98109 2.95980 -0.00278 1.98895 -1.14658 -0.11018 3.03748 -2.26006 0.88761 3.13302 -0.00872 -0.01486 3.12659 0.00001 -0.00002 0.00010 0.00011 -0.00008 -0.00005 0.00003 -0.00003 0.00007 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00017 -0.00001 -0.00002 -0.00022 -0.00021 0.00001 0.00003 0.00018 -0.00002 0.00010 0.00003 -0.00003 0.00009 0.00015 0.00002 0.00001 0.00003 0.00001 0.00000 0.00006 0.00006 0.00010 0.00009 0.00003 0.00000 0.00004 0.00002 0.00002 -0.00017 0.00003 0.00013 -0.00007 -0.00007 -0.00002 -0.00001 0.00001 0.00003 -0.00005 0.00005 0.00001 -0.00006 0.00013 0.00003 -0.00004 0.00000 -0.00006 -0.00008 0.00008 0.00001 -0.00002 -0.00004 -0.00008 0.00004 0.00004 0.00000 -0.00005 0.00004 -0.00004 0.00000 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00022 0.00005 -0.00006 -0.00010 -0.00013 -0.00002 0.00001 0.00029 -0.00009 -0.00006 -0.00009 0.00003 0.00005 -0.00008 -0.00002 0.00001 0.00001 0.00027 0.00035 0.00034 0.00143 0.00130 0.00135 -0.00027 -0.00036 -0.00027 -0.00014 -0.00023 -0.00014 -0.00019 -0.00028 -0.00019 0.00010 0.00010 0.00005 0.00003 0.00003 -0.00002 0.00008 0.00007 0.00003 0.00016 -0.00010 0.00013 -0.00013 0.00005 -0.00021 0.00024 0.00032 0.00029 0.00032 0.00040 0.00037 0.00029 0.00037 0.00033 -0.00026 -0.00052 -0.00024 -0.00035 -0.00061 -0.00032 -0.00035 -0.00061 -0.00032 0.00002 0.00006 0.00002 0.00013 0.00017 0.00013 0.00003 0.00007 0.00003 -0.00007 -0.00012 -0.00012 -0.00025 -0.00029 -0.00030 -0.00016 -0.00021 -0.00022 -0.00023 -0.00024 -0.00013 -0.00014 -0.00017 -0.00018 -0.00008 -0.00007 0.00019 0.00020 -0.00005 -0.00009 0.00002 -0.00002 0.00025 0.00021 0.00003 -0.00003 0.00007 0.00001 0.00005 -0.00002 0.00025 0.00028 -0.00019 -0.00002 0.00008 -0.00013 0.00015 -0.00017 -0.00002 0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00001 -0.00006 0.00001 -0.00008 -0.00003 -0.00001 -0.00001 -0.00006 -0.00004 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00003 -0.00008 0.00012 -0.00004 0.00012 -0.00002 -0.00009 0.00018 0.00002 -0.00020 -0.00002 -0.00012 -0.00008 0.00001 0.00013 0.00006 -0.00001 0.00007 0.00008 -0.00011 -0.00004 0.00000 -0.00005 0.00003 0.00003 -0.00002 0.00008 -0.00007 0.00014 -0.00006 0.00009 -0.00011 -0.00001 -0.00003 -0.00004 0.00004 -0.00014 0.00003 -0.00001 0.00011 0.00002 -0.00005 0.00003 0.00001 0.00002 -0.00003 0.00011 0.00001 -0.00001 -0.00019 -0.00015 -0.00007 -0.00039 -0.00031 -0.00026 -0.00035 -0.00027 -0.00022 -0.00038 -0.00030 -0.00025 0.00003 0.00005 0.00015 0.00001 0.00003 0.00013 -0.00003 -0.00001 0.00009 0.00006 0.00005 0.00008 0.00007 0.00006 0.00005 0.00045 0.00035 0.00046 0.00045 0.00035 0.00046 0.00044 0.00034 0.00045 0.00030 0.00035 0.00048 0.00033 0.00038 0.00051 0.00025 0.00031 0.00044 0.00005 -0.00009 0.00011 0.00023 0.00008 0.00029 0.00007 -0.00007 0.00014 -0.00018 -0.00021 -0.00010 -0.00044 -0.00047 -0.00036 -0.00047 -0.00050 -0.00040 -0.00010 -0.00012 0.00001 -0.00001 0.00016 0.00014 -0.00005 -0.00001 -0.00005 -0.00002 -0.00125 -0.00118 -0.00130 -0.00122 -0.00145 -0.00138 0.00005 0.00027 -0.00002 0.00019 -0.00010 -0.00019 0.00024 0.00025 -0.00041 -0.00023 0.00009 -0.00010 0.00033 -0.00019 0.00008 0.00004 -0.00004 0.00009 0.00021 -0.00001 0.00000 -0.00003 0.00003 -0.00008 0.00003 0.00005 0.00009 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00020 0.00005 0.00016 -0.00012 -0.00009 0.00003 -0.00004 0.00002 0.00007 -0.00008 -0.00003 0.00013 -0.00010 0.00025 0.00001 -0.00012 0.00018 -0.00003 -0.00028 0.00007 -0.00012 -0.00010 -0.00002 0.00005 0.00010 0.00003 0.00008 0.00003 -0.00007 -0.00008 0.00000 -0.00007 0.00007 0.00004 -0.00004 0.00008 -0.00005 0.00018 0.00016 0.00014 -0.00018 -0.00011 -0.00017 -0.00006 0.00004 0.00015 -0.00006 -0.00007 0.00002 0.00005 -0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00038 0.00036 0.00033 0.00125 0.00116 0.00128 -0.00066 -0.00067 -0.00053 -0.00049 -0.00050 -0.00037 -0.00056 -0.00058 -0.00044 0.00013 0.00015 0.00020 0.00004 0.00006 0.00011 0.00004 0.00007 0.00011 0.00022 -0.00006 0.00022 -0.00006 0.00011 -0.00016 0.00069 0.00067 0.00075 0.00077 0.00075 0.00083 0.00073 0.00070 0.00078 0.00003 -0.00017 0.00024 -0.00002 -0.00022 0.00019 -0.00010 -0.00030 0.00011 0.00007 -0.00003 0.00014 0.00036 0.00026 0.00043 0.00011 0.00000 0.00017 -0.00024 -0.00032 -0.00022 -0.00069 -0.00076 -0.00067 -0.00064 -0.00071 -0.00062 -0.00033 -0.00036 -0.00011 -0.00014 -0.00001 -0.00004 -0.00013 -0.00008 0.00014 0.00019 -0.00130 -0.00127 -0.00127 -0.00124 -0.00120 -0.00117 0.00008 0.00024 0.00005 0.00021 3.50964 3.50771 3.36465 3.35934 3.58738 3.62201 2.99355 2.94070 2.89431 2.98709 2.89513 2.09064 2.94049 2.96557 2.89733 2.08246 2.07734 2.08278 2.08209 2.57463 2.08639 2.08613 2.84071 2.08287 2.08860 2.56522 2.07671 2.07001 2.07306 1.71692 1.98011 2.01733 2.01641 1.76581 1.90058 1.75545 1.77165 1.99781 1.86302 2.00854 1.91525 1.89962 2.01715 1.99078 2.01435 1.78098 1.75458 1.87726 1.60327 1.97315 1.97430 1.97290 1.97663 1.94206 1.78830 1.94605 1.96245 1.92056 1.95293 1.89268 2.17966 2.23204 1.85920 2.17451 2.23339 1.86054 1.89675 1.88908 1.88918 1.94631 1.92909 1.91204 1.91081 1.89128 1.84661 1.95610 1.94086 1.91433 2.16660 2.02459 2.09197 2.12021 2.12291 2.04006 3.10063 -1.06610 1.00489 2.78346 -1.36149 0.69042 -2.85386 1.25456 -0.84839 -0.68202 -2.85679 1.32345 1.15742 -1.01735 -3.12030 -3.10086 1.15663 -1.07072 1.03593 -0.98977 3.06607 -0.91678 -2.94248 1.11335 -0.49844 2.79994 1.75347 -1.23133 -2.68315 0.61523 0.03376 2.08734 -2.06578 2.20130 -2.02831 0.10175 -1.93266 0.12092 2.25098 -3.05207 1.15014 -0.98130 1.18798 -0.89299 -3.02444 -0.96955 -3.05052 1.10122 3.09504 -1.16224 1.06694 -1.01776 1.00814 -3.04587 0.91425 2.94016 -1.11385 2.81375 0.74211 -1.36330 0.62585 -1.44578 2.73199 -1.21159 2.99996 0.89454 0.51947 -2.79352 2.70218 -0.61081 -1.72495 1.24524 -0.01863 -2.98117 2.95994 -0.00260 1.98765 -1.14785 -0.11146 3.03624 -2.26125 0.88644 3.13310 -0.00848 -0.01481 3.12679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000018 0.003610 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687041e-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 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 14 14 14 15 15 16 16 6 8 11 12 13 14 7 9 11 10 13 17 9 10 12 18 19 20 21 12 22 23 15 24 25 16 26 27 28 1.8573 1.8563 1.7804 1.7776 1.8986 1.9168 1.5841 1.5562 1.5314 1.5808 1.532 1.1063 1.5561 1.5693 1.5331 1.102 1.0993 1.1022 1.1018 1.3625 1.1041 1.1039 1.5032 1.1022 1.1052 1.3575 1.0989 1.0954 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A49 A50 A51 A52 A53 A54 A55 13 1 1 1 7 7 9 6 6 6 10 10 13 2 2 2 9 9 10 6 6 6 8 8 18 7 7 7 8 8 20 3 3 6 4 4 8 5 5 5 7 7 22 5 5 5 15 15 24 14 14 16 15 15 27 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 7 9 11 9 11 11 10 13 17 13 17 17 9 10 12 10 12 12 8 18 19 18 19 19 8 20 21 20 21 21 6 12 12 8 11 11 7 22 23 22 23 23 15 24 25 24 25 25 16 26 26 27 28 28 98.384 113.449 115.5751 115.5383 101.1784 108.8935 100.5822 101.5073 114.4623 106.748 115.0826 109.7281 108.8461 115.56 114.0627 115.4206 102.0324 100.5316 107.5748 91.8568 113.0596 113.1246 113.0403 113.2497 111.266 102.4604 111.4963 112.4381 110.0438 111.8988 108.4428 124.8894 127.8826 106.5219 124.5925 127.9591 106.6038 108.6652 108.2275 108.2342 111.5258 110.5352 109.5611 109.4849 108.36 105.7943 112.0798 111.2072 109.6818 124.1341 116.001 119.864 121.4795 121.6321 116.8884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 14 13 13 13 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 9 9 6 6 6 13 13 13 17 17 17 6 6 6 10 10 10 17 17 17 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 3 3 6 6 5 5 24 24 25 25 14 14 26 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 7 22 23 15 24 25 10 13 17 10 13 17 10 13 17 8 18 19 8 18 19 8 18 19 3 12 3 12 3 12 8 20 21 8 20 21 8 20 21 5 22 23 5 22 23 5 22 23 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 4 8 4 8 16 26 16 26 16 26 27 28 27 177.6316 -61.1036 57.5575 159.4094 -78.0739 39.485 -163.4767 71.9192 -48.5787 -39.0488 -163.6528 75.8493 66.3474 -58.2567 -178.7545 -177.6736 66.2613 -61.3593 59.3521 -56.7129 175.6665 -52.5303 -168.5953 63.7841 -28.5713 160.4278 100.4539 -70.547 -153.7396 35.2595 1.8947 119.5579 -118.4036 126.0806 -116.2562 5.7823 -110.775 6.8882 128.9267 -174.8729 65.9081 -56.2384 68.0671 -51.152 -173.2984 -55.5458 -174.7648 63.0887 177.3289 -66.5893 61.1231 -58.334 57.7478 -174.5398 52.3767 168.4585 -63.8291 161.2298 42.5382 -78.0988 35.898 -82.7936 156.5694 -69.3825 171.9259 51.2889 29.7828 -160.0361 154.8299 -34.989 -98.8321 71.349 -1.0604 -170.8041 169.5841 -0.1595 113.9582 -65.6942 -6.313 174.0347 -129.4916 50.8561 179.5088 -0.4994 -0.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.99469999999985 AuxInfo=1/0/N:16,15,14,10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:1.3,2.3,8.3,9.3/rA:28ClClClClSCCCCCC3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s5;s14;s15;s7;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445125 0.000000 3.332400 5.457144 0.000000 5.458680 3.332898 3.431029 0.000000 5.069631 5.917293 5.488962 5.990592 0.000000 1.747429 3.902972 2.832995 3.961862 4.177714 0.000000 2.793119 4.025410 3.791026 4.430067 2.720032 1.557893 0.000000 3.901301 1.744480 3.961232 2.831050 4.621746 2.236575 2.430273 0.000000 2.746351 2.750313 3.889476 3.893295 5.036513 1.540120 2.374474 1.537667 0.000000 4.043482 2.780472 4.406585 3.734492 3.174118 2.431455 1.563954 1.549165 2.390726 0.000000 2.780298 3.874134 1.692605 2.729992 4.702556 1.509265 2.517625 2.294283 2.309688 2.873966 0.000000 3.875034 2.779781 2.730282 1.692111 4.938683 2.295755 2.898096 1.507591 2.311429 2.477644 1.337671 0.000000 3.475100 5.229907 3.779059 4.882330 1.797294 2.608960 1.522765 3.623780 3.788060 2.577397 3.075980 3.634215 0.000000 6.010329 7.430355 5.887134 6.822556 1.810002 5.348396 4.134995 6.045570 6.469023 4.738030 5.594225 5.997479 2.741451 0.000000 7.396678 8.407207 7.351260 7.995636 2.716131 6.705076 5.367924 7.186797 7.704768 5.770615 6.993715 7.267524 4.109379 1.494888 0.000000 8.149630 9.624020 8.326987 9.254961 3.776871 7.679192 6.370958 8.359634 8.741123 6.931464 8.068267 8.456571 5.099416 2.500948 1.337856 0.000000 2.893426 4.477971 4.708965 5.430525 2.886613 2.173538 1.100814 3.090532 2.698073 2.171384 3.457469 3.849609 2.147538 4.433332 5.528213 6.393575 0.000000 3.056056 3.054463 4.874778 4.875444 5.117242 2.219438 2.606953 2.215263 1.097328 2.642875 3.323593 3.323571 4.120629 6.698393 7.830179 8.797963 2.473041 0.000000 3.016976 3.027537 3.969098 3.979615 6.084547 2.223599 3.396089 2.221014 1.099107 3.406274 2.609179 2.613288 4.721778 7.437492 8.721168 9.755256 3.725653 1.784790 0.000000 4.615274 2.883989 5.454232 4.639058 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-505.2659 32.2618 -30.0492 -8.2942 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 0 305.99469999999985 AuxInfo=1/0/N:16,15,14,10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:1.3,2.3,8.3,9.3/rA:28ClClClClSCCCCCC3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s5;s14;s15;s7;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715410 0.000000 3.445033 5.668629 0.000000 5.669725 3.441391 3.549168 0.000000 5.100103 6.199660 5.500385 6.133347 0.000000 1.857279 4.027769 2.938379 4.065383 4.277375 0.000000 2.881015 4.162214 3.814888 4.472660 2.795238 1.584071 0.000000 4.028961 1.856300 4.072203 2.933318 4.809933 2.236073 2.456015 0.000000 2.892527 2.891316 4.064490 4.064962 5.182931 1.556205 2.426285 1.556061 0.000000 4.162353 2.878182 4.462502 3.761441 3.355014 2.450981 1.580799 1.569265 2.429406 0.000000 2.871791 4.003124 1.780368 2.827615 4.823510 1.531428 2.534879 2.323886 2.375371 2.904399 0.000000 4.004470 2.870441 2.829318 1.777550 5.117788 2.321284 2.926133 1.533086 2.375655 2.503162 1.362477 0.000000 3.481375 5.364795 3.668226 4.856302 1.898581 2.620330 1.531994 3.657367 3.835648 2.626639 3.047233 3.638112 0.000000 6.046284 7.778043 5.853032 6.979359 1.916805 5.502396 4.280515 6.294669 6.679166 4.986464 5.743681 6.217247 2.887906 0.000000 7.487110 8.617197 7.208618 7.921466 2.802839 6.826181 5.482853 7.327311 7.871860 5.918212 7.040392 7.338357 4.216960 1.503191 0.000000 8.381051 9.837101 8.362211 9.262854 3.822510 7.910830 6.557429 8.539541 8.975547 7.092476 8.241481 8.612916 5.316374 2.528295 1.357457 0.000000 2.935461 4.651223 4.726063 5.499464 2.904411 2.177878 1.106294 3.133914 2.742682 2.214378 3.470562 3.889812 2.160058 4.534459 5.678151 6.594921 0.000000 3.201414 3.202771 5.035560 5.034167 5.217350 2.231502 2.642010 2.231135 1.101993 2.660769 3.381636 3.381901 4.160088 6.874566 8.001477 9.014732 2.510857 0.000000 3.160306 3.159114 4.170389 4.180501 6.223536 2.230225 3.440533 2.231635 1.099284 3.439628 2.663223 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7.114602 7.881954 5.988561 5.334453 3.529001 2.917209 0.000000 5.943789 7.578280 5.149399 6.314610 2.459467 5.307853 4.280060 6.067013 6.551834 4.927277 5.260052 5.735803 2.792479 1.105247 2.164058 3.301138 4.780240 6.921080 7.423691 5.549181 4.410330 2.530634 2.929964 1.804704 0.000000 7.940956 8.337666 7.369160 7.602147 3.107844 7.041323 5.675420 7.216690 7.964518 5.822538 7.118817 7.222348 4.510774 2.217120 1.098943 2.129788 5.984800 8.137294 8.960233 6.079546 5.104510 4.399085 4.971824 3.127603 2.537612 0.000000 9.423549 10.520252 9.323532 9.991923 4.690973 8.870025 7.469829 9.337757 9.865836 7.862528 9.169810 9.446065 6.279343 3.526288 2.143724 1.095399 7.505775 9.882950 10.893649 7.971028 7.314840 6.419403 6.435043 3.775292 4.211376 2.476790 0.000000 8.223896 10.288325 8.489368 9.757385 4.109596 7.997316 6.715516 8.880981 9.135840 7.460628 8.440037 8.960009 5.469705 2.793580 2.146656 1.097013 6.642318 9.131928 10.124862 7.641672 7.119780 5.791783 5.334411 2.492415 3.643247 3.116280 1.868223 0.000000 0.3828969 0.1769356 0.1620767 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= 211 212 212 212 212 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 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= 9870 NPrTT= 46120 LenC2= 8225 LenP2D= 24602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.28D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2663.30058010586 -2663.36236781665 -0.061787710792 -2663.52993605929 -0.167568242633 -2663.54728546840 -0.017349409116 -2663.56976023202 -0.022474763618 -2663.57008475639 -0.000324524370 -2663.57022049545 -0.000135739059 -2663.57023389595 -0.000013400499 -2663.57065935754 -0.000425461593 -2663.57065864968 0.000000707866 -2663.57065950924 -0.000000859562 -2663.57065989428 -0.000000385041 -2663.57065991617 -0.000000021895 -2663.57065991766 -0.000000001482 -2663.57065991765 0.000000000001 -2663.57065991769 -0.000000000031 -2663.57065991768 0.000000000002 -2663.57065992 17 2.656612262225e+03 -9.859359264409e+03 2.762873592454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 498073600 MDV= 180369179 LenX= 180369179 LenY= 180318562 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.63641009e-01 -1.63298844e-01 -3.83611208e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004598416 -0.044447946 -0.015664352 0.026642069 0.040626083 -0.003007688 -0.005970913 -0.033719686 0.032531957 0.012141264 0.020204115 0.039810479 -0.005066519 0.034130779 -0.029407461 0.007774252 0.029062374 0.000000135 -0.008988430 0.006436232 0.004176723 -0.013330060 -0.024404476 -0.008967251 0.007016554 0.000034626 -0.012997650 -0.002827381 0.003098460 -0.000102161 -0.004294184 0.004568336 -0.017784335 -0.001595432 0.002146618 -0.016969535 0.018867749 -0.018895678 0.005995011 -0.016137034 -0.007890150 0.014362964 0.006380706 0.002423114 0.003610535 -0.011208033 -0.003372106 -0.003536926 -0.000211802 -0.003851157 -0.003401341 -0.003000278 0.001458643 -0.004011788 0.000366764 -0.000859178 0.002835544 0.002061470 0.004583749 -0.001542640 -0.003535470 0.000795912 0.002518693 0.004652911 -0.000511061 0.007402983 -0.001366719 -0.007689184 -0.001040587 -0.002917273 -0.005881067 -0.000698172 0.004859900 -0.000262902 0.007645330 0.003962191 0.007664561 0.001681862 -0.007606993 0.002143081 -0.000658154 -0.002070893 -0.007592091 -0.002782175 0.044447946 0.013755657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2663.60028737692 -2663.60030808914 -0.000020712219 -2663.60030795429 0.000000134849 -2663.60030815168 -0.000000197391 -2663.60030816731 -0.000000015623 -2663.60030816847 -0.000000001159 -2663.60030816868 -0.000000000218 -2663.60030816870 -0.000000000018 -2663.60030816873 -0.000000000033 -2663.60030817 9 2.655162271009e+03 -9.766339849629e+03 2.717263066297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 498073600 MDV= 180369179 LenX= 180369179 LenY= 180318562 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.735341 -100.734441 -100.710987 -100.707815 -88.082094 -10.010145 -10.008353 -9.993938 -9.993413 -9.949236 -9.942189 -9.937651 -9.937138 -9.931688 -9.920604 -9.905860 -9.214106 -9.213194 -9.189890 -9.186738 -7.682652 -7.040243 -7.039364 -7.026194 -7.025269 -7.025234 -7.024289 -7.015730 -7.012629 -7.001815 -7.001763 -6.998672 -6.998548 -5.706254 -5.701688 -5.691174 -0.887786 -0.815946 -0.811865 -0.783797 -0.760932 -0.751415 -0.728836 -0.689247 -0.665859 -0.657516 -0.620311 -0.570226 -0.543283 -0.540036 -0.508739 -0.481737 -0.474717 -0.471006 -0.442690 -0.432347 -0.413853 -0.405366 -0.399510 -0.393961 -0.386169 -0.377937 -0.366096 -0.362398 -0.357842 -0.345947 -0.334515 -0.330166 -0.322456 -0.316830 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1.191330 1.197719 1.212329 1.228768 1.292309 1.304129 1.329801 1.391227 1.444416 5.146082 5.166986 5.285419 5.821935 5.853379 5.858606 5.865228 5.871474 5.891222 5.894213 5.897369 5.911747 5.917247 5.927371 5.939768 7.370695 8.692638 8.828776 8.920064 8.948939 22.346686 22.380573 22.498419 22.538266 22.565665 22.577746 22.617040 22.635331 22.650017 22.671780 22.680342 191.606702 217.578091 217.741410 217.841337 217.884439 137.016813 137.016821 137.016861 137.016856 121.096359 15.958955 15.959235 15.954337 15.955644 15.958180 15.955131 15.956650 15.957354 15.956727 15.957325 15.957163 21.398604 21.398601 21.398338 21.398292 18.393290 20.478854 20.478805 20.497836 20.497894 20.498821 20.498887 20.479281 20.479167 20.497557 20.497580 20.497519 20.497655 17.453107 17.460344 17.474220 1.538037 2.445620 2.619242 2.852287 2.599826 1.852665 1.569212 1.896712 1.805309 2.067155 1.721756 1.926494 1.584008 1.617198 1.283031 1.735619 1.896179 1.278081 1.237974 1.019959 1.578158 1.608437 1.478975 1.348034 1.413274 1.354212 2.036335 1.315665 1.334282 1.604600 1.497192 1.508552 1.431441 1.371424 2.232212 2.268161 2.333330 1.946403 2.333980 2.283025 2.375672 2.357282 1.282106 1.948220 1.828731 2.706020 1.845348 1.563694 2.726026 2.381147 2.578875 2.557279 2.082738 1.374399 1.347007 1.201013 1.483973 1.268607 1.424180 1.136527 1.417732 1.303127 1.392567 1.255064 1.221556 1.450181 1.340897 1.453266 1.365646 1.464289 1.435110 1.253558 1.170095 1.499981 1.435829 1.368768 1.670312 1.371075 1.724571 1.678886 1.395769 1.243341 1.658000 1.372006 1.914753 1.697089 1.869254 1.860963 1.781077 2.086091 1.984367 2.475085 1.934112 2.128673 1.991127 2.293769 2.026658 2.109927 2.200854 2.424357 2.035514 2.384801 2.447514 2.487016 2.201847 2.237662 2.766321 2.662344 2.572119 2.731369 2.659773 2.888944 2.781172 2.986145 2.711708 3.100206 3.135225 2.881410 3.008955 3.074380 2.972089 2.721916 3.280412 2.895274 2.694540 2.833953 2.991043 3.031318 2.995661 3.070058 3.118850 3.126055 3.236953 3.035770 2.954070 3.170661 3.342929 3.231981 2.704827 2.766993 3.309030 3.015730 2.634997 2.896734 2.940320 2.712929 3.918364 2.856341 3.559240 2.801988 3.079904 3.320354 13.869549 13.855616 13.872178 16.525457 16.516609 16.525144 16.582931 16.515363 16.570962 16.518906 16.516532 16.550549 16.563831 16.535691 16.509805 29.707408 34.804237 34.900473 34.938552 34.981075 57.402250 57.397800 57.412700 57.418794 57.416443 57.400323 57.385074 57.382746 57.374264 57.392228 57.396031 495.139639 561.790167 561.984094 562.086395 562.133458 2.655162271009D+03 PT1919.800S Mon Jan 8 09:45:02 2018 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 C C C C C C C C C C C H H H H H H H H H H H H 0.045123 0.042625 0.087107 0.093100 0.254268 -0.265080 0.027568 -0.227672 -0.479354 -0.459532 -0.079659 -0.071514 -0.828268 -0.740077 -0.022728 -0.560186 0.290727 0.263324 0.304230 0.272740 0.269607 0.279344 0.282660 0.263961 0.265174 0.237588 0.227229 0.227696 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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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97484 1.00997 1.08874 0.92238 1.80290 1.78426 1.80018 0.22745 0.22897 0.22762 0.92365 0.68601 0.88978 0.96921 0.59154 0.90784 0.74384 1.22401 0.97483 1.00999 1.08936 0.92211 1.79637 1.78848 1.80249 0.22798 0.22862 0.22742 0.84061 0.73980 0.91931 0.83304 0.68435 0.95354 0.74385 1.22399 0.97517 1.00895 1.09900 0.91390 1.80158 1.79322 1.79234 0.22736 0.22771 0.22778 0.90857 0.80621 0.79503 0.93191 0.75105 0.72982 0.74385 1.22399 0.97515 1.00898 1.10007 0.91094 1.80158 1.79841 1.78714 0.22742 0.22719 0.22822 0.90828 0.87345 0.72833 0.92855 0.84090 0.63893 0.74107 1.22732 0.97806 1.00863 1.07288 0.88545 1.78848 1.80337 1.80252 0.21274 0.21062 0.21096 0.56822 0.75686 0.74358 0.34784 0.74719 0.72859 1.17456 0.81375 0.71349 0.78170 0.89700 0.74951 0.84866 0.08218 0.10691 0.04012 1.17438 0.81404 0.72239 0.58020 0.84273 0.82874 0.92345 -0.03697 -0.00547 0.14187 1.17455 0.81381 0.71578 0.75290 0.85009 0.78522 0.86495 0.07696 0.08140 0.04827 1.17436 0.81402 0.73204 0.62587 0.91199 0.81583 0.91412 0.22813 0.06868 0.19886 1.17433 0.81414 0.72456 0.64550 0.82585 0.87717 0.94404 0.05947 0.12399 0.27477 1.17445 0.81391 0.73594 0.63904 0.85439 0.86334 0.82495 0.21099 -0.06102 -0.02494 1.17446 0.81390 0.73788 0.63313 0.85591 0.88314 0.80053 0.21309 -0.04777 -0.03799 1.17432 0.81414 0.71203 0.83793 0.81735 0.91183 0.91397 0.10598 0.25481 0.22404 1.17435 0.81421 0.72124 0.81074 0.85885 0.90399 0.87985 0.13686 0.19169 0.21149 1.17449 0.81420 0.76240 0.43568 0.89680 0.88794 0.78659 -0.04406 0.09077 0.20055 1.17448 0.81431 0.75958 0.57362 0.92335 0.90093 0.77665 0.12841 0.24912 0.24374 0.51226 0.20135 0.51113 0.22853 0.51018 0.18870 0.51149 0.21645 0.51112 0.22307 0.51044 0.22067 0.50860 0.21331 0.51069 0.22560 0.50774 0.23321 0.51353 0.25244 0.51244 0.26430 0.51220 0.26657 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 C C C C C C C C C C C H H H H H H H H H H H H -0.003188 -0.006164 0.042551 0.048608 0.165635 -0.207893 0.014626 -0.163910 -0.483898 -0.463821 -0.031038 -0.026263 -0.766399 -0.703282 -0.005377 -0.544191 0.286393 0.260341 0.301122 0.272062 0.265814 0.268892 0.278087 0.263708 0.259053 0.234030 0.223264 0.221237 0.00000 -7.16833192e-01 -1.38638506e-01 -1.24785493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8220 -0.3524 -0.3172 1.8827 -127.9703 -136.5320 -130.1466 0.1160 -6.3490 0.1815 3.5793 -4.9824 1.4031 0.1160 -6.3490 0.1815 -149.1698 5.6924 -33.1131 -53.2753 -11.8900 -12.3495 -16.8376 6.3533 -2.1530 -6.8977 -5773.9332 -1928.5746 -1334.1393 -197.4134 -88.7580 -114.8689 -15.6676 -105.2086 -18.3610 -1349.9804 -1321.4238 -539.5014 50.9724 -27.3890 -33.2173 0 -2663.6003082 4.179E-9 3.94E-5 2.6611325,-3.7042675,1.043135,0.0862631,-4.7203063,0.1349577 C01 [X(C11H12Cl4S1)] -0.7168332 -0.1386385 -0.1247855 @ -0.000005420 -0.000014326 0.000011477 -0.000015264 -0.000014066 0.000013878 -0.000019665 -0.000074995 0.000071196 0.000023410 0.000061228 0.000081520 0.000017323 -0.000051346 0.000045720 0.000024614 -0.000024084 -0.000096961 0.000028229 0.000059932 -0.000001024 0.000044498 0.000031433 -0.000114281 -0.000010961 0.000000672 0.000037078 -0.000054023 -0.000051693 0.000009228 0.000046310 0.000132979 0.000001407 -0.000024275 -0.000118152 -0.000044409 -0.000107759 0.000062015 -0.000040545 0.000078382 0.000003699 -0.000034809 -0.000022221 0.000010070 0.000002157 0.000012348 0.000013253 -0.000006981 -0.000006899 -0.000015640 -0.000006905 -0.000013743 -0.000006068 0.000008682 -0.000011206 -0.000013216 0.000005598 0.000011246 -0.000005214 0.000012505 0.000006731 0.000005185 0.000005147 0.000009023 -0.000002714 0.000001049 0.000009052 -0.000008792 0.000010865 -0.000008845 0.000002014 0.000010106 -0.000006407 0.000013315 0.000001928 0.000001295 -0.000002306 0.000008761 0.000000592 0.000002362 -0.000000406 -0.000006364 0.000004457 0.000008018 305.99469999999985 AuxInfo=1/0/N:16,15,14,10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:1.3,2.3,8.3,9.3/rA:28ClClClClSCCCCCC3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s5;s14;s15;s7;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227071 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.99469999999985 0 1 AuxInfo=1/0/N:16,15,14,10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:1.3,2.3,8.3,9.3/rA:28ClClClClSCCCCCC3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s5;s14;s15;s7;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25993.inp" -scrdir="/scratch/" chk=000227071-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 000227071 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000072 0.076435 0.031759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.3141429048 224 492 224 81 81 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 0 305.99469999999985 AuxInfo=1/0/N:16,15,14,10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:1.3,2.3,8.3,9.3/rA:28ClClClClSCCCCCC3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s5;s14;s15;s7;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.715410 0.000000 3.445033 5.668629 0.000000 5.669726 3.441391 3.549168 0.000000 5.100103 6.199659 5.500385 6.133347 0.000000 1.857279 4.027769 2.938380 4.065383 4.277374 0.000000 2.881016 4.162213 3.814889 4.472660 2.795237 1.584071 0.000000 4.028961 1.856300 4.072203 2.933318 4.809932 2.236073 2.456015 0.000000 2.892528 2.891316 4.064490 4.064962 5.182931 1.556206 2.426285 1.556061 0.000000 4.162352 2.878182 4.462501 3.761440 3.355013 2.450981 1.580799 1.569264 2.429405 0.000000 2.871791 4.003124 1.780368 2.827615 4.823509 1.531428 2.534879 2.323887 2.375371 2.904399 0.000000 4.004470 2.870442 2.829319 1.777550 5.117788 2.321284 2.926133 1.533086 2.375655 2.503162 1.362477 0.000000 3.481375 5.364796 3.668226 4.856302 1.898581 2.620330 1.531995 3.657368 3.835648 2.626639 3.047233 3.638113 0.000000 6.046285 7.778043 5.853032 6.979359 1.916806 5.502396 4.280516 6.294669 6.679167 4.986464 5.743681 6.217248 2.887906 0.000000 7.487110 8.617196 7.208617 7.921465 2.802840 6.826180 5.482852 7.327310 7.871860 5.918212 7.040392 7.338357 4.216960 1.503191 0.000000 8.381051 9.837100 8.362210 9.262853 3.822510 7.910829 6.557429 8.539541 8.975547 7.092476 8.241481 8.612915 5.316373 2.528294 1.357458 0.000000 2.935461 4.651224 4.726063 5.499465 2.904411 2.177878 1.106294 3.133914 2.742682 2.214379 3.470562 3.889813 2.160058 4.534459 5.678151 6.594920 0.000000 3.201414 3.202771 5.035560 5.034167 5.217350 2.231502 2.642010 2.231136 1.101993 2.660769 3.381636 3.381902 4.160089 6.874567 8.001477 9.014732 2.510858 0.000000 3.160306 3.159115 4.170390 4.180502 6.223536 2.230225 3.440533 2.231636 1.099284 3.439628 2.663223 2.665132 4.751215 7.630461 8.868102 9.985437 3.767679 1.817020 0.000000 4.753232 2.944466 5.525162 4.658339 3.596743 3.213222 2.233973 2.205221 2.855197 1.102179 3.917864 3.465914 3.342830 5.416431 6.190944 7.269745 2.361439 2.664026 3.877385 0.000000 4.935860 3.270314 4.562917 3.484242 3.144698 3.212544 2.245532 2.228506 3.395181 1.101784 3.249333 2.698357 2.679050 4.580040 5.362841 6.616180 3.015578 3.747539 4.320142 1.788034 0.000000 4.006267 5.317513 3.135654 4.149828 2.476861 2.940873 2.192522 3.664677 4.141138 2.838595 2.778262 3.257848 1.104051 3.023474 4.280101 5.506641 3.091466 4.690134 4.950589 3.748641 2.555070 0.000000 3.071140 6.213529 3.625823 5.572782 2.476856 2.850002 2.179930 4.419258 4.268269 3.572565 3.376428 4.281943 1.103907 2.988324 4.457749 5.391310 2.523480 4.570582 5.076568 4.250580 3.756059 1.803790 0.000000 5.883902 8.411022 6.037160 7.646446 2.493972 5.686325 4.588403 6.815174 6.966926 5.566339 6.061405 6.731244 3.204044 1.102189 2.172551 2.683758 4.690034 7.114602 7.881954 5.988560 5.334453 3.529001 2.917208 0.000000 5.943789 7.578279 5.149399 6.314610 2.459467 5.307852 4.280060 6.067013 6.551833 4.927277 5.260051 5.735803 2.792478 1.105246 2.164057 3.301137 4.780239 6.921080 7.423691 5.549180 4.410330 2.530633 2.929963 1.804704 0.000000 7.940957 8.337666 7.369161 7.602147 3.107845 7.041323 5.675420 7.216690 7.964519 5.822539 7.118817 7.222348 4.510774 2.217120 1.098943 2.129788 5.984801 8.137295 8.960234 6.079546 5.104511 4.399085 4.971824 3.127604 2.537612 0.000000 9.423549 10.520252 9.323532 9.991923 4.690973 8.870025 7.469829 9.337756 9.865835 7.862528 9.169809 9.446065 6.279342 3.526287 2.143724 1.095400 7.505774 9.882950 10.893649 7.971027 7.314840 6.419402 6.435043 3.775292 4.211376 2.476790 0.000000 8.223896 10.288325 8.489368 9.757385 4.109597 7.997316 6.715516 8.880981 9.135840 7.460628 8.440037 8.960009 5.469704 2.793579 2.146657 1.097013 6.642318 9.131928 10.124862 7.641671 7.119780 5.791783 5.334411 2.492415 3.643247 3.116280 1.868223 0.000000 C11H12Cl4S 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 0 305.99469999999985 AuxInfo=1/0/N:16,15,14,10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:1.3,2.3,8.3,9.3/rA:28ClClClClSCCCCCC3C3CCC3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s5;s14;s15;s7;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3828968 0.1769356 0.1620767 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= 9870 NPrTT= 46120 LenC2= 8225 LenP2D= 24602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.28D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2663.35081568285 -2663.39627363615 -0.045457953305 -2663.53978866817 -0.143515032017 -2663.56586946877 -0.026080800604 -2663.59910939256 -0.033239923786 -2663.59973931356 -0.000629921003 -2663.59990703323 -0.000167719669 -2663.59993942181 -0.000032388582 -2663.59994106687 -0.000001645061 -2663.60028342150 -0.000342354628 -2663.60028344818 -0.000000026676 -2663.60028330235 0.000000145829 -2663.60028382365 -0.000000521302 -2663.60028383365 -0.000000009998 -2663.60028383402 -0.000000000374 -2663.60028383420 -0.000000000175 -2663.60028383419 0.000000000008 -2663.60028383 17 2.655162386288e+03 -9.766339802721e+03 2.717262989694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236398. 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= 25200 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= 1.33D-14 1.15D-09 XBig12= 2.58D+02 8.55D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.33D-14 1.15D-09 XBig12= 6.31D+01 3.05D+00. 84 vectors produced by pass 2 Test12= 1.33D-14 1.15D-09 XBig12= 3.68D-01 8.69D-02. 84 vectors produced by pass 3 Test12= 1.33D-14 1.15D-09 XBig12= 5.14D-04 2.95D-03. 64 vectors produced by pass 4 Test12= 1.33D-14 1.15D-09 XBig12= 1.64D-07 3.37D-05. 8 vectors produced by pass 5 Test12= 1.33D-14 1.15D-09 XBig12= 1.44D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.15D-09 XBig12= 2.38D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.616 14.977 168.913 1.206 -0.323 139.359 308.084 47.458 322.506 -5.833 1.270 244.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.900S Mon Jan 8 09:52:13 2018 -100.73534 -100.73445 -100.71099 -100.70782 -88.08208 -10.01015 -10.00835 -9.99393 -9.99341 -9.94925 -9.94219 -9.93766 -9.93714 -9.93169 -9.92060 -9.90586 -9.21410 -9.21320 -9.18989 -9.18674 -7.68264 -7.04024 -7.03937 -7.02619 -7.02527 -7.02523 -7.02429 -7.01573 -7.01263 -7.00182 -7.00176 -6.99868 -6.99855 -5.70624 -5.70167 -5.69116 -0.88778 -0.81595 -0.81187 -0.78380 -0.76093 -0.75142 -0.72884 -0.68925 -0.66586 -0.65752 -0.62031 -0.57023 -0.54328 -0.54004 -0.50874 -0.48174 -0.47472 -0.47101 -0.44270 -0.43234 -0.41385 -0.40537 -0.39951 -0.39396 -0.38617 -0.37794 -0.36610 -0.36240 -0.35784 -0.34595 -0.33452 -0.33017 -0.32246 -0.31683 -0.31251 -0.29222 -0.29056 -0.28467 -0.28161 -0.27281 -0.27101 -0.26303 -0.23821 -0.23254 -0.19545 -0.07764 -0.06748 -0.04861 -0.01649 -0.01145 -0.00930 -0.00381 0.03079 0.06839 0.07908 0.08504 0.09531 0.10540 0.10982 0.11546 0.11977 0.12531 0.13138 0.13769 0.14905 0.15432 0.17383 0.17763 0.18172 0.19575 0.20131 0.21381 0.22243 0.22786 0.24764 0.25799 0.26228 0.26997 0.27740 0.29200 0.29281 0.29901 0.30567 0.32173 0.32929 0.33294 0.34004 0.34900 0.35967 0.37006 0.37413 0.38362 0.38701 0.39805 0.41844 0.42880 0.43319 0.44282 0.45214 0.45520 0.47360 0.49877 0.51028 0.52089 0.53022 0.54577 0.55035 0.56950 0.57569 0.60742 0.61881 0.64465 0.65620 0.67279 0.67626 0.68243 0.70267 0.71878 0.72097 0.73232 0.75744 0.76238 0.77151 0.78645 0.80430 0.83899 0.84936 0.87904 0.90500 0.91856 0.94233 0.95195 0.98034 0.98892 1.00260 1.00559 1.01888 1.04176 1.07561 1.08776 1.12209 1.14445 1.16036 1.19134 1.19772 1.21233 1.22877 1.29231 1.30413 1.32981 1.39122 1.44441 5.14608 5.16697 5.28544 5.82192 5.85338 5.85859 5.86523 5.87149 5.89122 5.89420 5.89737 5.91175 5.91725 5.92736 5.93975 7.37071 8.69264 8.82877 8.92006 8.94894 22.34669 22.38058 22.49842 22.53826 22.56566 22.57775 22.61704 22.63533 22.65001 22.67178 22.68035 191.60672 217.57809 217.74141 217.84134 217.88444 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 C C C C C C C C C C C H H H H H H H H H H H H -0.003207 -0.006173 0.042467 0.048587 0.165576 -0.207750 0.014364 -0.163832 -0.483927 -0.463788 -0.030986 -0.026203 -0.766256 -0.703198 -0.005415 -0.544203 0.286422 0.260323 0.301111 0.272060 0.265807 0.268861 0.278085 0.263695 0.259032 0.234038 0.223262 0.221249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl S C C C C C C C C C C C -0.003207 -0.006173 0.042467 0.048587 0.165576 -0.207750 0.300786 -0.163832 0.077508 0.074079 -0.030986 -0.026203 -0.219310 -0.180470 0.228622 -0.099692 0.00000 7.29613202e-01 9.29738511e-02 -8.78087463e-02 2.08615599e+02 1.49771076e+01 1.68913170e+02 1.20582908e+00 -3.22595006e-01 1.39358798e+02 -5.9993 -1.9012 -0.0031 -0.0026 -0.0022 6.5269 13.3551 26.9948 39.9902 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 12.1978 26.9324 39.9849 54.2614 81.8123 85.0750 118.7689 137.5951 144.0853 152.0069 156.8015 174.8893 193.8628 215.8661 279.4720 319.6400 341.0085 358.0763 388.5504 399.5308 411.9900 460.4784 525.5698 534.5268 551.5743 565.9753 600.3955 693.3214 721.7239 745.7340 803.6998 831.1066 849.4472 876.4755 893.5957 920.3866 939.2185 950.0761 951.8385 994.1420 1001.9016 1017.9689 1059.9708 1067.7337 1077.9652 1088.8653 1097.5135 1123.8987 1150.3865 1191.3834 1197.1092 1222.5058 1225.4584 1242.3025 1261.1567 1268.9874 1279.0873 1291.0921 1345.8248 1418.9903 1447.8718 1454.8192 1466.9235 1480.1248 1592.0288 1653.4576 3005.8742 3007.8405 3020.1433 3038.1891 3052.0829 3082.6033 3086.4634 3092.7027 3108.0789 3116.1478 3140.9086 3203.7335 6.3112 2.1966 6.6831 10.0942 5.3587 16.6973 5.2494 10.1543 6.8935 19.1665 4.7954 6.3936 4.6437 6.0025 3.3047 10.7363 18.5875 4.2480 3.4757 2.5810 3.5953 2.7227 5.1866 4.9869 2.8358 2.4856 10.5297 6.3636 2.8977 4.2379 4.6945 3.1993 2.4076 1.6198 1.8233 3.1128 2.0606 2.6484 1.3473 2.0966 1.1331 2.3527 2.0908 3.1225 1.3636 3.1523 2.6988 2.0133 1.8354 1.7401 1.5412 1.2140 1.4000 1.5639 1.5085 1.3124 1.4436 1.2243 1.3726 1.1506 1.0996 1.1297 1.0862 1.1012 11.7028 4.5789 1.0575 1.0582 1.0820 1.0610 1.0609 1.1064 1.1017 1.0647 1.1063 1.0962 1.1083 1.1147 0.0006 0.0009 0.0063 0.0175 0.0211 0.0712 0.0436 0.1133 0.0843 0.2609 0.0695 0.1152 0.1028 0.1648 0.1521 0.6463 1.2735 0.3209 0.3092 0.2427 0.3595 0.3401 0.8441 0.8395 0.5083 0.4691 2.2364 1.8023 0.8893 1.3886 1.7866 1.3020 1.0235 0.7332 0.8578 1.5536 1.0710 1.4085 0.7192 1.2208 0.6701 1.4365 1.3840 2.0974 0.9336 2.2020 1.9153 1.4983 1.4311 1.4552 1.3013 1.0689 1.2387 1.4221 1.4136 1.2452 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