Gaussian 09 GINC-KIMIK2030 CBGUSER 000298340 EM64L-G09RevD.01 19-Apr-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 271.61399999999986 0 1 AuxInfo=1/0/N:14,10,17,16,11,12,13,15,1,9,8,5,6,7,3,4,2/E:(15,16)/CRV:7.3,8.3,13.1,14.1,15.1,16.1/rA:32ClSO1O1OO1O1NNCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2s10;s8s10;s5s6s12;s2;s7s8s9;s9;s1s16;s10;s10;s11;s11;s12;s8;s14;s14;s14;s9;s16;s16;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2837.inp" -scrdir="/scratch/" chk=000298340.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298340 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 35 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 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 R30 R31 1 2 2 2 2 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 3 4 11 14 13 30 13 15 12 15 23 15 16 27 11 12 18 19 20 21 13 22 24 25 26 17 28 29 31 32 1.7911 1.4499 1.4497 1.7775 1.7511 1.3744 0.9963 1.2061 1.2224 1.4758 1.4271 1.0225 1.4142 1.4832 1.0233 1.5212 1.5435 1.1121 1.1193 1.1126 1.1064 1.5308 1.1403 1.1027 1.101 1.0961 1.5264 1.1211 1.116 1.1066 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 13 12 12 15 15 15 16 11 11 11 12 12 18 2 2 2 10 10 20 8 8 8 10 10 13 5 5 6 2 2 2 24 24 25 7 7 8 9 9 9 17 17 28 1 1 1 16 16 31 2 2 2 2 2 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 11 14 11 14 14 30 15 23 23 16 27 27 12 18 19 18 19 19 10 20 21 20 21 21 10 13 22 13 22 22 6 12 12 24 25 26 25 26 26 8 9 9 17 28 29 28 29 29 16 31 32 31 32 32 119.5823 108.2909 108.4289 106.6059 108.4618 104.4538 112.8737 116.5872 114.4839 118.9476 116.8245 119.0702 114.1224 114.1828 110.9876 109.7158 107.8052 108.2785 105.4685 110.8941 109.208 111.5065 109.9764 111.746 103.2272 110.887 113.3091 108.3516 109.1295 108.5382 106.4279 120.1386 111.506 128.3393 112.0621 112.6535 115.2233 104.9614 105.0217 106.0814 121.5402 123.1693 115.29 112.9483 109.0365 107.2594 109.4147 110.9335 107.0522 109.1286 107.8559 107.767 111.6739 112.2245 108.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 14 14 14 3 3 3 4 4 4 11 11 11 30 30 15 15 15 23 23 23 12 12 23 23 16 16 27 27 15 15 15 27 27 27 12 12 12 18 18 18 19 19 19 11 11 11 18 18 18 19 19 19 8 8 10 10 22 22 9 9 9 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 48605 LenC2= 8271 LenP2D= 25759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.47D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00215 0.00239 0.00304 0.00401 0.00460 0.00619 0.00721 0.00849 0.01041 0.01353 0.01523 0.02029 0.03741 0.03756 0.04012 0.04225 0.04389 0.04585 0.04705 0.05011 0.05405 0.05483 0.05753 0.05873 0.06570 0.06612 0.06925 0.07821 0.08209 0.08257 0.08339 0.09432 0.10622 0.11986 0.12033 0.12957 0.14391 0.15032 0.15753 0.15854 0.15975 0.16010 0.16033 0.16259 0.17010 0.18756 0.19221 0.21410 0.21803 0.22070 0.22188 0.22363 0.22602 0.22834 0.24630 0.25008 0.25083 0.25895 0.26232 0.27459 0.27879 0.28548 0.29919 0.30372 0.31397 0.31707 0.31936 0.32307 0.32366 0.32685 0.32894 0.32984 0.33308 0.33507 0.33687 0.33790 0.34251 0.34777 0.35863 0.42052 0.43603 0.44055 0.44245 0.48386 0.49653 0.66133 0.93195 0.96078 0.99991 RFO step: Lambda=-5.60671401D-08. 1 2 3 0.00155815 0.00000150 0.00000000 0.00000085 0.00000008 0.00000008 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 R30 R31 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 3.59946 3.09317 3.09057 3.68329 3.62336 2.65245 1.88036 2.35781 2.40551 2.76298 2.64685 1.93024 2.62851 2.76675 1.93155 2.88064 2.95949 2.08719 2.09006 2.08533 2.08294 2.88259 2.09792 2.07649 2.07648 2.07590 2.88875 2.09119 2.09065 2.07853 2.07733 2.12113 1.87550 1.87214 1.86648 1.87628 1.83292 1.91803 2.06191 2.05891 2.12603 2.11135 2.11318 2.04575 1.95430 1.94280 1.92180 1.88285 1.86148 1.89784 1.94057 1.76597 1.80874 1.97325 2.01778 1.93378 1.97198 1.96183 1.89157 1.92020 1.83824 1.87289 2.13473 1.96692 2.18134 1.82173 1.87331 1.87663 1.95359 1.95124 1.97698 2.12185 2.15302 2.00832 1.96829 1.86021 1.93002 1.89817 1.91584 1.88869 1.91472 1.83318 1.83635 1.95786 1.96677 1.94580 0.70794 -1.39203 2.88649 3.01146 0.91149 -1.09317 -1.28150 2.90171 0.89705 1.15759 -3.04965 -0.91720 -1.15045 0.92549 3.05794 -3.13380 -1.05786 1.07459 -0.02613 3.13565 1.40323 -2.69397 -0.62698 -2.01928 0.16670 2.23369 -0.01483 3.13030 -2.86413 0.28101 -0.03372 3.10426 -2.99859 0.13940 -1.98345 0.09817 2.14717 0.98801 3.06963 -1.16456 -2.81542 -0.84285 1.41207 1.35854 -2.95208 -0.69716 -0.74754 1.22503 -2.80324 1.10501 -1.10330 -3.11656 -3.03456 1.04031 -0.97294 -0.99831 3.07656 1.06331 0.03052 -3.09024 2.24453 -0.87623 -2.04744 1.11499 -1.09883 -3.12915 0.94083 3.12488 1.09456 -1.11864 1.06159 -0.96873 3.10126 0.00004 0.00002 0.00005 -0.00008 0.00006 -0.00001 -0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00005 0.00007 -0.00036 0.00028 -0.00006 -0.00003 -0.00008 0.00009 0.00003 -0.00007 0.00003 -0.00004 -0.00002 -0.00001 0.00011 0.00005 0.00003 0.00000 -0.00005 -0.00002 0.00010 -0.00012 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00002 -0.00002 -0.00001 0.00007 -0.00002 0.00007 -0.00002 -0.00009 -0.00004 0.00015 -0.00001 -0.00021 0.00010 0.00015 0.00014 -0.00005 0.00001 0.00005 -0.00004 0.00005 0.00007 -0.00015 -0.00004 0.00017 -0.00003 -0.00016 -0.00001 0.00011 -0.00002 0.00002 -0.00002 0.00004 0.00006 -0.00008 0.00008 -0.00008 0.00000 -0.00008 -0.00014 0.00005 0.00005 0.00005 0.00005 -0.00007 0.00010 -0.00003 -0.00006 -0.00008 0.00010 0.00007 0.00002 -0.00006 0.00003 -0.00005 -0.00006 0.00003 -0.00001 0.00005 0.00097 0.00108 0.00091 0.00103 0.00114 0.00097 0.00091 0.00102 0.00085 -0.00002 -0.00007 -0.00006 -0.00010 -0.00015 -0.00014 -0.00003 -0.00008 -0.00007 -0.00003 0.00007 0.00009 0.00014 0.00004 -0.00032 -0.00028 -0.00037 0.00003 0.00023 0.00051 0.00071 0.00138 0.00118 -0.00026 -0.00046 -0.00168 -0.00167 -0.00173 -0.00008 -0.00007 -0.00013 -0.00082 -0.00073 -0.00074 -0.00093 -0.00084 -0.00085 -0.00075 -0.00066 -0.00067 -0.00011 -0.00014 -0.00010 0.00000 -0.00004 0.00000 -0.00012 -0.00015 -0.00011 -0.00047 -0.00037 -0.00045 -0.00035 -0.00041 -0.00031 0.00004 0.00007 -0.00002 0.00013 0.00015 0.00007 0.00014 0.00017 0.00008 0.00007 0.00001 0.00003 -0.00028 0.00013 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00007 0.00001 -0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00007 0.00003 0.00004 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0.00033 0.00025 0.00041 0.00039 0.00030 0.00027 0.00006 0.00010 -0.00065 0.00041 -0.00006 -0.00004 -0.00010 0.00005 0.00009 -0.00001 0.00003 -0.00010 0.00001 0.00001 0.00013 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00014 0.00001 0.00001 -0.00001 -0.00014 0.00001 0.00004 -0.00002 -0.00002 0.00010 -0.00008 0.00011 0.00002 -0.00014 -0.00002 0.00013 -0.00001 -0.00015 0.00012 0.00010 0.00014 0.00005 -0.00001 0.00008 -0.00009 0.00004 0.00002 -0.00005 0.00006 0.00021 0.00001 -0.00028 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00004 0.00001 -0.00002 0.00013 -0.00014 0.00001 -0.00014 -0.00016 0.00005 0.00003 0.00008 0.00011 0.00003 -0.00002 -0.00002 -0.00012 0.00001 0.00015 0.00008 -0.00002 -0.00009 -0.00001 -0.00005 -0.00012 0.00009 -0.00002 0.00008 0.00196 0.00214 0.00202 0.00205 0.00222 0.00211 0.00189 0.00206 0.00194 0.00076 0.00065 0.00071 0.00065 0.00054 0.00061 0.00070 0.00059 0.00066 -0.00001 0.00007 -0.00007 -0.00005 -0.00007 -0.00018 -0.00017 -0.00018 0.00060 0.00070 0.00076 0.00086 0.00143 0.00132 -0.00054 -0.00065 -0.00293 -0.00290 -0.00292 -0.00104 -0.00101 -0.00103 -0.00064 -0.00050 -0.00071 -0.00074 -0.00061 -0.00081 -0.00067 -0.00054 -0.00074 -0.00041 -0.00040 -0.00040 -0.00028 -0.00027 -0.00027 -0.00032 -0.00031 -0.00030 -0.00035 -0.00027 -0.00038 -0.00030 -0.00036 -0.00028 0.00047 0.00047 0.00030 0.00048 0.00049 0.00031 0.00055 0.00056 0.00038 3.59974 3.09323 3.09067 3.68265 3.62377 2.65239 1.88031 2.35772 2.40556 2.76306 2.64685 1.93027 2.62841 2.76677 1.93156 2.88077 2.95952 2.08721 2.09004 2.08530 2.08293 2.88263 2.09778 2.07650 2.07649 2.07589 2.88861 2.09121 2.09069 2.07851 2.07731 2.12123 1.87542 1.87225 1.86650 1.87613 1.83290 1.91816 2.06190 2.05876 2.12615 2.11145 2.11332 2.04580 1.95429 1.94288 1.92171 1.88288 1.86150 1.89779 1.94063 1.76618 1.80875 1.97297 2.01779 1.93382 1.97195 1.96183 1.89159 1.92024 1.83824 1.87287 2.13486 1.96677 2.18135 1.82159 1.87315 1.87668 1.95362 1.95132 1.97709 2.12188 2.15300 2.00830 1.96817 1.86021 1.93017 1.89825 1.91581 1.88860 1.91471 1.83313 1.83623 1.95796 1.96676 1.94588 0.70990 -1.38990 2.88851 3.01350 0.91371 -1.09107 -1.27962 2.90377 0.89900 1.15835 -3.04901 -0.91649 -1.14980 0.92604 3.05855 -3.13310 -1.05727 1.07525 -0.02614 3.13573 1.40316 -2.69403 -0.62705 -2.01946 0.16653 2.23351 -0.01423 3.13100 -2.86337 0.28187 -0.03229 3.10558 -2.99912 0.13875 -1.98638 0.09527 2.14424 0.98697 3.06862 -1.16559 -2.81606 -0.84335 1.41136 1.35780 -2.95268 -0.69797 -0.74821 1.22449 -2.80398 1.10460 -1.10371 -3.11695 -3.03485 1.04003 -0.97321 -0.99862 3.07625 1.06301 0.03017 -3.09052 2.24415 -0.87653 -2.04780 1.11470 -1.09837 -3.12868 0.94113 3.12536 1.09505 -1.11833 1.06214 -0.96817 3.10164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.006063 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534458e-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 R30 R31 1 2 2 2 2 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 3 4 11 14 13 30 13 15 12 15 23 15 16 27 11 12 18 19 20 21 13 22 24 25 26 17 28 29 31 32 1.9048 1.6368 1.6355 1.9491 1.9174 1.4036 0.995 1.2477 1.2729 1.4621 1.4007 1.0214 1.3909 1.4641 1.0221 1.5244 1.5661 1.1045 1.106 1.1035 1.1022 1.5254 1.1102 1.0988 1.0988 1.0985 1.5287 1.1066 1.1063 1.0999 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 11 13 12 12 15 15 15 16 11 11 11 12 12 18 2 2 2 10 10 20 8 8 8 10 10 13 5 5 6 2 2 2 24 24 25 7 7 8 9 9 9 17 17 28 1 1 1 16 16 31 2 2 2 2 2 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 11 14 11 14 14 30 15 23 23 16 27 27 12 18 19 18 19 19 10 20 21 20 21 21 10 13 22 13 22 22 6 12 12 24 25 26 25 26 26 8 9 9 17 28 29 28 29 29 16 31 32 31 32 32 121.5319 107.4584 107.2656 106.9412 107.5027 105.0189 109.8952 118.1386 117.9666 121.8123 120.9717 121.0763 117.2126 111.9729 111.3141 110.1109 107.8793 106.6549 108.7382 111.1866 101.1825 103.6331 113.0586 115.6102 110.7976 112.9864 112.4047 108.379 110.0194 105.3232 107.3087 122.3112 112.6961 124.9816 104.3773 107.333 107.523 111.9326 111.7979 113.2727 121.573 123.3587 115.068 112.7747 106.582 110.582 108.7572 109.7694 108.2138 109.7055 105.0333 105.2149 112.1772 112.6879 111.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 14 14 14 3 3 3 4 4 4 11 11 11 30 30 15 15 15 23 23 23 12 12 23 23 16 16 27 27 15 15 15 27 27 27 12 12 12 18 18 18 19 19 19 11 11 11 18 18 18 19 19 19 8 8 10 10 22 22 9 9 9 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 10 20 21 10 20 21 10 20 21 24 25 26 24 25 26 24 25 26 6 12 10 13 22 10 13 22 7 9 7 9 7 8 7 8 17 28 29 17 28 29 2 20 21 2 20 21 2 20 21 8 13 22 8 13 22 8 13 22 5 6 5 6 5 6 1 31 32 1 31 32 1 31 40.5618 -79.7576 165.3838 172.5437 52.2243 -62.6343 -73.4246 166.256 51.3974 66.3251 -174.7321 -52.5518 -65.9159 53.0269 175.2073 -179.5535 -60.6108 61.5696 -1.4972 179.6597 80.3993 -154.3532 -35.9232 -115.6963 9.5512 127.9812 -0.8496 179.3531 -164.1023 16.1004 -1.932 177.8612 -171.8064 7.9867 -113.6434 5.6248 123.0235 56.6086 175.8768 -66.7245 -161.3115 -48.2916 80.9054 77.8386 -169.1415 -39.9445 -42.8309 70.189 -160.614 63.3125 -63.2146 -178.5655 -173.8676 59.6053 -55.7456 -57.1988 176.274 60.9232 1.7487 -177.0579 128.6023 -50.2043 -117.3094 63.884 -62.9584 -179.2872 53.9058 179.0427 62.7139 -64.0931 60.8248 -55.504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 271.61399999999986 AuxInfo=1/0/N:14,10,17,16,11,12,13,15,1,9,8,5,6,7,3,4,2/E:(15,16)/CRV:7.3,8.3,13.1,14.1,15.1,16.1/rA:32ClSO1O1OO1O1NNCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2s10;s8s10;s5s6s12;s2;s7s8s9;s9;s1s16;s10;s10;s11;s11;s12;s8;s14;s14;s14;s9;s16;s16;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.480445 0.000000 8.184042 1.449909 0.000000 8.859125 1.449722 2.505853 0.000000 7.065388 5.225799 6.020316 5.789486 0.000000 8.485714 4.925193 5.618717 5.864910 2.237913 0.000000 4.754704 6.658379 6.584354 7.608770 3.924388 4.479539 0.000000 4.882940 4.729252 4.929743 5.471117 2.626913 3.670700 2.314230 0.000000 3.145497 6.964699 7.044701 7.524480 4.108729 5.609518 2.320748 2.400187 0.000000 6.875157 2.720668 2.890552 3.900147 3.439494 3.085225 4.041582 2.486931 4.847542 0.000000 7.342678 1.777469 2.622838 2.594985 3.495847 3.553532 5.154044 3.114272 5.408453 1.521189 0.000000 6.241491 4.145346 4.404925 5.151823 2.403129 2.467532 2.754436 1.475828 3.728876 1.543518 2.572967 0.000000 7.329876 4.615952 5.252710 5.482767 1.374400 1.206099 3.616381 2.511854 4.474159 2.504899 2.988209 1.530826 0.000000 9.951220 1.751104 2.602665 2.603052 5.649805 4.721118 7.443188 5.737641 8.109009 3.436897 2.789182 4.769445 4.852053 0.000000 4.145585 6.093938 6.139630 6.868132 3.386647 4.451271 1.222372 1.427057 1.414234 3.696930 4.522945 2.469769 3.372928 7.069742 0.000000 2.707334 8.299119 8.234451 8.910880 5.413328 6.771502 2.784323 3.738912 1.483202 6.084825 6.796518 4.937717 5.712607 9.439997 2.468413 0.000000 1.791096 8.527305 8.217998 9.157703 6.516601 7.690721 3.463973 4.388033 2.509023 6.456856 7.235578 5.569832 6.627215 9.789800 3.255832 1.526394 0.000000 7.829566 2.903730 3.000949 4.258356 3.968255 2.917008 4.576040 3.417299 5.744853 1.112115 2.182352 2.160796 2.777606 3.053129 4.480376 6.902365 7.270257 0.000000 6.348519 2.921770 2.556559 4.094672 4.320463 4.122685 4.036651 2.674737 4.787565 1.119317 2.171569 2.172337 3.469491 3.929512 3.709827 5.903200 6.010499 1.775859 0.000000 6.582405 2.387170 3.104768 2.722181 3.507108 4.194190 5.064069 2.813598 4.844237 2.169872 1.112612 2.839756 3.374807 3.730160 4.213625 6.265085 6.685039 3.102949 2.514491 0.000000 7.963457 2.413573 3.543493 2.969991 2.962876 3.000036 5.472380 3.467779 5.721142 2.187496 1.106368 2.805697 2.608186 2.874495 4.853096 7.152381 7.790187 2.606794 3.106970 1.739331 0.000000 6.370967 4.907275 4.927756 6.058488 3.176006 2.764900 2.268153 2.130292 3.927651 2.191348 3.530525 1.140327 2.152008 5.375783 2.521042 4.871199 5.421279 2.411467 2.535893 3.891231 3.812116 0.000000 4.991463 4.620513 5.039544 5.107945 2.400124 3.916945 3.187852 1.022468 2.589796 2.862654 2.965069 2.115247 2.723299 5.725380 2.119998 4.060614 4.797371 3.879491 3.164289 2.387699 3.185408 3.017177 0.000000 10.539007 2.394374 2.694363 3.261853 6.606280 5.494662 8.035058 6.487732 8.850679 4.064214 3.673825 5.474086 5.691335 1.102741 7.759541 10.118058 10.352462 3.515700 4.358708 4.604959 3.911757 5.924612 6.581153 0.000000 10.683443 2.400758 3.475233 2.668599 6.025860 5.200541 8.266818 6.444857 8.785788 4.314546 3.404719 5.535205 5.397546 1.100981 7.819033 10.171381 10.599435 4.012645 4.891920 4.221889 3.223567 6.234636 6.293382 1.747878 0.000000 9.925611 2.429731 3.210294 3.450413 5.078437 3.826336 6.936774 5.422494 7.821346 3.127147 2.795993 4.261007 4.151666 1.096076 6.685035 9.124518 9.580609 2.516765 3.828694 3.869880 2.666293 4.767184 5.507816 1.744697 1.755589 0.000000 2.790151 6.721720 6.831727 7.109823 4.346221 6.015096 3.194308 2.584873 1.023327 4.936640 5.251415 4.047869 4.824618 8.015955 2.110359 2.118420 2.794323 5.941675 4.817860 4.509945 5.614809 4.462220 2.450066 8.783109 8.637935 7.856736 0.000000 3.705010 8.671564 8.602271 9.413095 5.451335 6.571635 2.434232 4.015966 2.131092 6.245446 7.124159 4.964476 5.633888 9.651879 2.603626 1.121124 2.173582 6.926296 6.139170 6.745258 7.415262 4.682887 4.505572 10.302006 10.414302 9.220581 3.018674 0.000000 2.889527 9.040732 9.075640 9.529050 5.853024 7.438526 3.761905 4.496607 2.104212 6.937571 7.498249 5.761103 6.368292 10.212180 3.338009 1.116046 2.189229 7.799660 6.822979 6.874897 7.770489 5.802120 4.615175 10.951376 10.873871 9.912019 2.458336 1.798973 0.000000 7.920714 5.827873 6.748461 6.311454 0.996342 2.371592 4.721908 3.617211 4.912578 4.252942 4.186638 3.298305 1.986511 6.041174 4.273503 6.149620 7.349436 4.637409 5.210486 4.268212 3.447547 3.973383 3.345110 7.024978 6.281147 5.402410 5.166169 6.118567 6.490058 0.000000 2.376573 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22407 0.97354 1.01252 1.07965 0.92267 1.80278 1.78866 1.79727 0.22757 0.22836 0.22780 0.92105 0.74538 0.85341 0.96585 0.65960 0.84524 0.74089 1.22760 0.97425 1.00741 1.15395 0.38379 1.80010 1.79992 1.80081 0.20825 0.20834 0.20709 0.75633 0.74694 0.76242 0.46613 0.38068 0.18159 1.13252 0.85910 0.95351 1.02946 1.23598 1.16995 1.00909 0.47158 0.42547 0.30265 1.13252 0.85909 0.95318 1.02839 1.24827 1.13981 1.02685 0.48955 0.39800 0.32793 1.13230 0.85945 0.94934 0.87019 1.24118 1.18031 1.04764 0.45868 0.42673 0.25879 1.13245 0.85920 0.97499 0.82804 1.06444 1.08292 1.26368 0.26978 0.29005 0.42629 1.13242 0.85929 0.96768 0.83757 1.29546 1.06580 1.06098 0.44228 0.32555 0.28053 1.15920 0.83111 0.82213 0.74776 0.92003 1.14209 1.03381 0.11796 0.42245 0.21602 1.15922 0.83113 0.82601 0.72935 0.92505 1.08500 1.08089 0.10079 0.30915 0.32911 1.17426 0.81420 0.72007 0.64570 0.89412 0.89707 0.87962 0.11709 0.13262 0.09318 1.17416 0.81407 0.71656 0.76137 0.89257 0.91411 0.92455 0.22472 0.15491 0.15548 1.17433 0.81408 0.72612 0.63284 0.81535 0.86090 0.92722 -0.01206 0.06335 0.17839 1.17461 0.81383 0.81119 0.23401 0.80279 0.84496 0.80977 0.12680 0.14787 0.09607 1.17406 0.81427 0.72657 0.78565 0.88543 0.93836 0.98089 0.14474 0.16643 0.24571 1.17448 0.81440 0.79572 0.13701 0.86080 0.80966 0.83298 0.05741 0.12518 0.09097 1.17433 0.81430 0.73090 0.62044 0.80860 0.92039 0.89800 0.08658 0.14449 0.17793 1.17437 0.81415 0.73442 0.75084 0.97556 0.76559 0.89099 0.29349 0.06722 0.12688 0.50849 0.25813 0.49849 0.21391 0.50037 0.19474 0.50481 0.20717 0.48616 0.19591 0.49463 0.20061 0.49643 0.20347 0.49736 0.20584 0.50206 0.21964 0.49330 0.21205 0.49911 0.24000 0.50748 0.24325 0.46711 0.14461 0.50767 0.22269 0.50550 0.20507 0.9015 4.2334 2.1854 4.8487 -101.6339 -145.1597 -114.4492 -8.4457 0.7947 8.5532 18.7804 -24.7455 5.9651 -8.4457 0.7947 8.5532 -96.5689 229.7215 -60.0759 37.0931 114.3565 -51.8403 1.3367 85.0347 -15.0496 -17.8499 -6790.0174 -2321.7083 -610.2627 -41.5123 316.6059 -429.0914 95.4303 419.1970 92.2463 -1974.1614 -1382.2180 -470.5260 48.3482 219.4827 -204.8472 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 0 0 0 0 271.61399999999986 AuxInfo=1/0/N:14,10,17,16,11,12,13,15,1,9,8,5,6,7,3,4,2/E:(15,16)/CRV:7.3,8.3,13.1,14.1,15.1,16.1/rA:32ClSO1O1OO1O1NNCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2s10;s8s10;s5s6s12;s2;s7s8s9;s9;s1s16;s10;s10;s11;s11;s12;s8;s14;s14;s14;s9;s16;s16;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.539533 0.000000 6.971224 1.636837 0.000000 7.731181 1.635458 2.855509 0.000000 7.221037 5.701096 6.411351 6.308344 0.000000 8.830553 5.240341 6.038820 6.173657 2.323593 0.000000 5.258064 5.360262 4.701719 6.581984 4.738496 5.122558 0.000000 5.225481 4.681491 4.744516 5.568721 2.625177 3.668944 2.334366 0.000000 3.214306 6.025891 5.578808 6.761894 4.660176 5.993754 2.345707 2.355309 0.000000 7.032659 2.875819 3.167475 4.211599 3.604981 2.999270 3.276757 2.525629 4.461876 0.000000 6.963069 1.949114 2.896997 2.886433 3.755403 3.506303 4.353933 3.071021 4.908886 1.524366 0.000000 6.618869 4.282009 4.528175 5.402860 2.439102 2.462906 2.764337 1.462106 3.698409 1.566097 2.561809 0.000000 7.613522 4.948607 5.598402 5.846359 1.403615 1.247701 4.200590 2.482888 4.798126 2.532814 3.048763 1.525399 0.000000 9.378949 1.917399 2.866821 2.870078 6.521763 5.371708 6.473516 5.934129 7.570202 3.595738 3.067959 5.106841 5.517707 0.000000 4.493997 5.217139 4.826311 6.201068 3.944192 4.851034 1.272941 1.400655 1.390948 3.238246 3.977250 2.455850 3.737206 6.551838 0.000000 2.815756 6.942283 6.194894 7.708120 6.088644 7.306295 2.851108 3.723511 1.464103 5.560133 6.093370 4.938947 6.150404 8.496252 2.484824 0.000000 1.904755 6.936167 6.062968 7.495887 7.049526 8.271338 3.889877 4.636050 2.492628 6.178605 6.446434 5.864309 7.116471 8.630954 3.526953 1.528661 0.000000 8.113243 3.239119 3.628651 4.660214 4.041799 2.734771 3.977714 3.444061 5.445596 1.104491 2.183470 2.175929 2.743505 3.323441 4.145007 6.499004 7.179166 0.000000 6.592536 2.901783 2.586948 4.359946 4.450096 4.015729 2.691051 2.722433 4.129713 1.106011 2.169413 2.160739 3.463129 3.788290 2.933017 5.002762 5.520249 1.796667 0.000000 6.032894 2.418890 3.170746 2.917618 3.635940 4.057791 4.243986 2.714185 4.266348 2.204342 1.103507 2.764524 3.314307 3.946112 3.598181 5.483868 5.730325 3.114813 2.618345 0.000000 7.822364 2.454945 3.756646 3.044034 3.645387 3.154067 5.273222 3.740755 5.769695 2.234094 1.102244 3.054893 2.990042 3.069674 4.842110 7.038955 7.441345 2.499877 3.111872 1.815608 0.000000 7.035917 4.999002 5.004609 6.282307 3.131537 2.797266 2.438768 2.096145 3.920592 2.145708 3.474934 1.110173 2.137055 5.626715 2.577247 4.964645 6.050207 2.412062 2.429704 3.784441 3.985331 0.000000 5.116150 5.140452 5.406635 5.775423 2.162843 3.823397 3.244898 1.021438 2.575337 3.246032 3.434204 2.140518 2.580026 6.460724 2.124501 4.035792 4.898136 4.144344 3.610219 2.874933 3.914517 2.888437 0.000000 9.846010 2.435193 3.066163 3.066678 7.569193 6.469370 7.199599 6.829053 8.279096 4.550755 3.993649 6.093968 6.590212 1.098832 7.330649 9.097883 9.083319 4.327738 4.568781 4.748558 4.066105 6.586813 7.372239 0.000000 9.868211 2.477745 3.776878 3.009022 6.332793 5.113587 7.056200 6.190541 8.019657 3.931401 3.204342 5.300107 5.405741 1.098825 7.003388 9.071570 9.267710 3.592277 4.389599 4.089759 2.816556 5.910650 6.584712 1.821217 0.000000 9.498551 2.480227 3.003985 3.780766 6.405844 5.017719 6.017078 5.737675 7.414965 3.248199 3.216188 4.751202 5.242083 1.098518 6.273604 8.295423 8.568822 2.731338 3.374744 4.213231 3.330347 5.073350 6.385528 1.819516 1.835214 0.000000 2.843457 6.134700 5.887289 6.642833 4.479355 6.115734 3.255149 2.546834 1.022132 4.791243 4.957908 4.003164 4.877634 7.776431 2.108845 2.134722 2.787396 5.826773 4.621354 4.148177 5.722432 4.440754 2.369624 8.494463 8.127556 7.747500 0.000000 3.802043 6.913117 6.008245 7.874326 6.358125 7.256522 2.331523 3.891134 2.071944 5.390719 6.149113 4.860824 6.192840 8.312288 2.501644 1.106612 2.156226 6.219075 4.704358 5.716735 7.136368 4.674998 4.436927 8.893645 8.966611 7.986971 2.987437 0.000000 2.992815 7.971825 7.284635 8.701194 6.486723 7.875262 3.633019 4.374212 2.122831 6.438856 6.998338 5.625523 6.701814 9.516876 3.231145 1.106326 2.169057 7.352560 5.963859 6.361587 7.885254 5.587780 4.532681 10.154982 10.048782 9.299253 2.557223 1.792728 0.000000 8.083732 6.316472 7.179371 6.820711 0.995041 2.412216 5.698633 3.619909 5.615638 4.354048 4.396444 3.304828 1.977576 6.970572 4.932460 7.041551 8.006383 4.629717 5.287083 4.353083 4.056878 3.921476 3.113776 8.035736 6.637610 6.883582 5.378696 7.326907 7.385674 0.000000 2.434076 7.829221 6.817277 8.411181 8.080779 9.254140 4.607074 5.643222 3.451482 7.114670 7.452546 6.823561 8.115831 9.484675 4.441861 2.194530 1.099910 8.073225 6.375799 6.777494 8.472256 6.905471 5.943984 9.875238 10.182195 9.385743 3.806499 2.538780 2.508695 9.039685 0.000000 2.436293 6.047961 5.092698 6.596450 6.970531 7.995841 3.754324 4.483043 2.754156 5.627131 5.793968 5.582844 6.899077 7.753921 3.473095 2.200348 1.099278 6.624309 4.895877 5.115477 6.827217 5.847485 4.848735 8.132957 8.437974 7.740356 3.066203 2.554829 3.104349 7.940240 1.817675 0.000000 0.3787088 0.1888857 0.1463806 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 48605 LenC2= 8360 LenP2D= 25833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.08D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1655.59400232446 -1655.42675172906 0.167250595396 -1656.02917695103 -0.602425221967 -1655.94770772970 0.081469221333 -1656.18965049615 -0.241942766450 -1656.24918553355 -0.059535037397 -1656.25246673245 -0.003281198903 -1656.25299466858 -0.000527936128 -1656.25308360417 -0.000088935596 -1656.25308653664 -0.000002932462 -1656.25324749425 -0.000160957616 -1656.25324750872 -0.000000014468 -1656.25324773119 -0.000000222473 -1656.25324796071 -0.000000229513 -1656.25324798672 -0.000000026011 -1656.25324798744 -0.000000000724 -1656.25324798756 -0.000000000116 -1656.25324798756 -0.000000000001 -1656.25324798759 -0.000000000029 -1656.25324799 19 1.652184576128e+03 -6.962843562867e+03 2.126888088313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54689280e-01 1.66553872e+00 8.59784566e-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 29 30 31 32 17 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005633486 -0.035020970 0.016680483 -0.008441620 0.116884144 0.017505871 0.039942742 -0.080624245 -0.168047574 -0.023592043 -0.109434955 0.155496995 0.019717379 -0.004842210 0.023986650 -0.055344821 0.037886857 -0.022317022 0.003410093 0.038193251 -0.049956080 0.003429309 0.010289241 -0.004676557 -0.002945100 0.001216791 -0.013348570 -0.001317071 -0.001220103 -0.022723835 0.050714857 0.041227597 0.018056902 0.005759685 -0.000499424 -0.013285632 0.039328453 -0.025972020 0.007312189 -0.068931185 0.042894686 -0.008929510 -0.004348904 -0.039473503 0.052823515 0.000888861 0.016405176 0.008183813 -0.001935613 0.025659247 -0.024299745 0.000932238 -0.000216978 0.003159352 -0.002534768 0.006813359 0.006527157 -0.007767834 -0.007626804 -0.005084024 -0.009236343 -0.002885554 -0.002766887 -0.000609325 -0.010456946 0.017922875 0.004119003 -0.000457420 0.000733933 0.007466828 -0.006840911 -0.001849681 0.007265316 -0.003815242 0.005247937 0.008621768 0.002623184 -0.001110662 -0.002283135 0.000178030 0.002605358 -0.003044338 -0.009886755 0.005050557 -0.002591721 -0.002128736 -0.006373410 -0.002226749 -0.001471667 -0.004130102 -0.001907396 0.000367490 0.003023732 0.001827949 0.002235390 0.004581972 0.168047574 0.035425759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1656.35116534922 -1656.35117555015 -0.000010200930 -1656.35117515723 0.000000392920 -1656.35117566277 -0.000000505535 -1656.35117568587 -0.000000023103 -1656.35117569086 -0.000000004987 -1656.35117569322 -0.000000002357 -1656.35117569323 -0.000000000015 -1656.35117569329 -0.000000000063 -1656.35117569 9 1.650435652240e+03 -6.914778357224e+03 2.104497511066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-1.17083 -0.31180 -0.25130 0.34800 0.12709 -0.06574 0.31625 0.42331 -1.27006 0.18327 -0.27102 -0.18459 0.88862 2.01013 0.69797 0.25718 0.30261 0.10777 -0.13548 0.26924 0.14888 -0.09531 0.52037 0.22760 -0.01703 0.04617 -0.03133 0.06459 -0.01006 0.01345 0.00365 -0.17219 0.11262 -0.01357 -0.01830 0.02724 -0.04339 -0.01201 -0.13769 -0.00152 0.00008 0.02063 0.10761 -0.00486 -0.01189 -0.03706 -0.00104 -0.00755 -0.00224 0.00005 0.00758 -0.00345 0.00746 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97386 1.01267 1.07938 0.93142 1.80010 1.80063 1.78671 0.22809 0.22803 0.22900 0.88334 0.88992 0.71448 0.93405 0.96131 0.66116 0.74104 1.22738 0.97739 1.00615 1.14034 0.57975 1.79726 1.79750 1.79676 0.20965 0.20944 0.20830 0.69825 0.70196 0.70568 0.48378 0.45384 0.30523 1.13288 0.85893 0.97659 1.02632 1.13182 1.21259 0.91277 0.46096 0.50593 0.34540 1.13288 0.85893 0.97675 1.02557 1.23591 1.03935 0.98184 0.52218 0.40571 0.38666 1.13235 0.85941 0.95193 0.88373 1.20417 1.22210 1.02369 0.43642 0.47508 0.25143 1.13255 0.85913 0.97892 0.85299 1.04934 1.05264 1.27092 0.23992 0.34121 0.43885 1.13250 0.85923 0.96932 0.86104 1.24616 1.10394 1.03594 0.43684 0.41659 0.24910 1.15909 0.83124 0.81532 0.72100 0.95999 1.19196 0.97837 0.17869 0.46786 0.15154 1.15909 0.83127 0.81751 0.70346 0.97963 1.17009 0.97775 0.14238 0.44237 0.16849 1.17427 0.81421 0.72413 0.63682 0.90810 0.85932 0.90467 0.12785 0.07777 0.14476 1.17439 0.81407 0.72355 0.78014 0.93167 0.80466 0.88841 0.27292 0.08187 0.15600 1.17432 0.81409 0.73223 0.60466 0.80184 0.89017 0.91736 -0.00199 0.10587 0.09477 1.17468 0.81385 0.80814 0.26762 0.82479 0.77184 0.82412 0.09441 0.17032 0.10776 1.17431 0.81427 0.73358 0.78806 0.77597 0.95958 0.95145 0.12983 0.20742 0.20627 1.17449 0.81447 0.79296 0.11669 0.84372 0.79123 0.85951 0.08570 0.14558 0.06396 1.17428 0.81431 0.73231 0.60908 0.88007 0.87785 0.89084 0.11856 0.05335 0.18013 1.17449 0.81410 0.73848 0.76129 0.94284 0.89585 0.73662 0.25756 0.11560 0.11774 0.51068 0.24706 0.50026 0.19401 0.50329 0.18915 0.50663 0.22207 0.50015 0.18431 0.48603 0.17536 0.50039 0.20706 0.50202 0.23561 0.50216 0.23117 0.49112 0.20738 0.50064 0.22971 0.51136 0.24461 0.46762 0.13605 0.50929 0.22238 0.50777 0.20361 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 29 30 31 32 Cl S O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H -0.082025 0.960298 -0.564194 -0.565765 -0.440306 -0.216469 -0.310660 -0.455072 -0.392043 -0.371898 -0.627676 -0.133332 0.142464 -0.740727 0.311687 -0.330775 -0.554554 0.242261 0.305733 0.307559 0.271303 0.315544 0.338616 0.292552 0.262366 0.266665 0.301494 0.269646 0.244028 0.396330 0.268329 0.288620 0.00000 -1.20199738e-01 1.91289062e+00 9.51299389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3055 4.8621 2.4180 5.4387 -102.1523 -140.3258 -112.1176 0.9433 -0.8832 12.9007 16.0463 -22.1272 6.0810 0.9433 -0.8832 12.9007 -158.8811 225.0425 -49.3761 2.8870 41.9430 -97.2557 -17.2616 86.0916 -41.5061 7.2382 -5784.4769 -2832.3529 -810.3649 368.0465 32.8572 -14.3784 -47.8210 148.8749 -39.4180 -1614.3169 -1115.1733 -555.8997 48.9445 111.0613 -66.9834 0 -1656.3511757 9.114E-9 2.445E-5 11.930018,-16.4510604,4.5210424,0.7013008,-0.6566046,9.591354 C01 [X(C8H15Cl1N2O5S1)] -0.1201997 1.9128906 0.9512994 @ 0.000008912 -0.000011912 0.000032932 0.000078243 0.000068233 0.000040197 0.000017192 0.000004397 -0.000014258 -0.000017270 -0.000027174 0.000035947 -0.000000929 -0.000005709 -0.000012764 0.000056809 -0.000027595 -0.000001841 0.000008136 -0.000008929 0.000031929 0.000017997 0.000005069 0.000024621 -0.000008966 -0.000019280 0.000003659 -0.000010456 0.000012111 -0.000017872 -0.000045091 -0.000086294 -0.000035374 0.000005519 0.000033624 -0.000004822 -0.000064814 0.000042778 0.000010356 -0.000068159 0.000032402 -0.000026641 -0.000009485 0.000025911 -0.000053981 0.000008855 -0.000005069 -0.000010136 -0.000010949 0.000030096 -0.000039188 0.000002673 0.000003212 0.000003577 0.000001341 -0.000003486 0.000002752 0.000010197 0.000014149 -0.000008874 0.000006099 -0.000013243 0.000007532 -0.000001961 -0.000029247 0.000016443 0.000000073 0.000000311 0.000005710 0.000002052 -0.000004396 0.000003772 0.000004292 -0.000006488 0.000007682 0.000003348 -0.000001545 0.000001650 -0.000004617 -0.000012752 0.000008359 -0.000002756 -0.000001393 -0.000002835 0.000003031 0.000000125 -0.000007720 0.000009814 -0.000007600 -0.000005530 -0.000000486 -0.000001761 0.000001602 0.000001356 0.000001456 0.000003117 271.61399999999986 AuxInfo=1/0/N:14,10,17,16,11,12,13,15,1,9,8,5,6,7,3,4,2/E:(15,16)/CRV:7.3,8.3,13.1,14.1,15.1,16.1/rA:32ClSO1O1OO1O1NNCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2s10;s8s10;s5s6s12;s2;s7s8s9;s9;s1s16;s10;s10;s11;s11;s12;s8;s14;s14;s14;s9;s16;s16;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000298340 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H15ClN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.61399999999986 0 1 AuxInfo=1/0/N:14,10,17,16,11,12,13,15,1,9,8,5,6,7,3,4,2/E:(15,16)/CRV:7.3,8.3,13.1,14.1,15.1,16.1/rA:32ClSO1O1OO1O1NNCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2s10;s8s10;s5s6s12;s2;s7s8s9;s9;s1s16;s10;s10;s11;s11;s12;s8;s14;s14;s14;s9;s16;s16;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3853.inp" -scrdir="/scratch/" chk=000298340-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298340 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 35 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000240 0.000061 0.101982 0.030507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.4940554994 216 492 216 75 75 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 32 32 32 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 0 0 0 0 271.61399999999986 AuxInfo=1/0/N:14,10,17,16,11,12,13,15,1,9,8,5,6,7,3,4,2/E:(15,16)/CRV:7.3,8.3,13.1,14.1,15.1,16.1/rA:32ClSO1O1OO1O1NNCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2s10;s8s10;s5s6s12;s2;s7s8s9;s9;s1s16;s10;s10;s11;s11;s12;s8;s14;s14;s14;s9;s16;s16;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.539533 0.000000 6.971224 1.636837 0.000000 7.731181 1.635459 2.855510 0.000000 7.221036 5.701096 6.411350 6.308344 0.000000 8.830553 5.240340 6.038819 6.173657 2.323593 0.000000 5.258063 5.360262 4.701719 6.581985 4.738496 5.122559 0.000000 5.225481 4.681490 4.744515 5.568721 2.625177 3.668944 2.334366 0.000000 3.214306 6.025890 5.578808 6.761894 4.660176 5.993754 2.345707 2.355310 0.000000 7.032658 2.875818 3.167474 4.211599 3.604981 2.999271 3.276757 2.525628 4.461876 0.000000 6.963069 1.949114 2.896997 2.886433 3.755403 3.506303 4.353933 3.071021 4.908886 1.524367 0.000000 6.618868 4.282009 4.528174 5.402861 2.439101 2.462906 2.764337 1.462105 3.698408 1.566097 2.561809 0.000000 7.613522 4.948607 5.598401 5.846360 1.403616 1.247701 4.200590 2.482888 4.798126 2.532814 3.048763 1.525399 0.000000 9.378948 1.917399 2.866821 2.870078 6.521762 5.371708 6.473516 5.934129 7.570201 3.595739 3.067959 5.106841 5.517706 0.000000 4.493997 5.217138 4.826311 6.201069 3.944191 4.851034 1.272941 1.400655 1.390948 3.238245 3.977250 2.455850 3.737205 6.551837 0.000000 2.815755 6.942283 6.194894 7.708121 6.088643 7.306296 2.851108 3.723511 1.464103 5.560133 6.093371 4.938947 6.150404 8.496252 2.484824 0.000000 1.904754 6.936167 6.062967 7.495888 7.049526 8.271337 3.889877 4.636050 2.492627 6.178604 6.446434 5.864308 7.116470 8.630954 3.526953 1.528661 0.000000 8.113243 3.239118 3.628650 4.660215 4.041798 2.734771 3.977715 3.444060 5.445596 1.104491 2.183470 2.175928 2.743505 3.323441 4.145007 6.499004 7.179165 0.000000 6.592535 2.901783 2.586948 4.359946 4.450096 4.015729 2.691050 2.722433 4.129713 1.106011 2.169413 2.160739 3.463128 3.788291 2.933017 5.002762 5.520248 1.796667 0.000000 6.032893 2.418890 3.170746 2.917618 3.635941 4.057791 4.243986 2.714185 4.266348 2.204342 1.103507 2.764524 3.314308 3.946112 3.598180 5.483868 5.730324 3.114813 2.618345 0.000000 7.822364 2.454945 3.756646 3.044035 3.645387 3.154067 5.273222 3.740754 5.769695 2.234094 1.102243 3.054892 2.990042 3.069674 4.842110 7.038956 7.441345 2.499877 3.111872 1.815608 0.000000 7.035916 4.999001 5.004608 6.282307 3.131537 2.797266 2.438769 2.096145 3.920592 2.145707 3.474934 1.110173 2.137054 5.626715 2.577247 4.964646 6.050207 2.412062 2.429704 3.784441 3.985331 0.000000 5.116150 5.140451 5.406635 5.775424 2.162843 3.823397 3.244898 1.021438 2.575337 3.246032 3.434204 2.140518 2.580026 6.460724 2.124501 4.035792 4.898136 4.144344 3.610219 2.874933 3.914516 2.888436 0.000000 9.846010 2.435193 3.066163 3.066678 7.569193 6.469370 7.199598 6.829052 8.279096 4.550755 3.993649 6.093968 6.590212 1.098832 7.330649 9.097883 9.083319 4.327737 4.568780 4.748558 4.066105 6.586812 7.372239 0.000000 9.868211 2.477745 3.776878 3.009022 6.332793 5.113588 7.056201 6.190541 8.019657 3.931402 3.204342 5.300107 5.405741 1.098825 7.003389 9.071571 9.267710 3.592278 4.389599 4.089759 2.816557 5.910650 6.584712 1.821217 0.000000 9.498551 2.480227 3.003985 3.780766 6.405844 5.017720 6.017078 5.737675 7.414965 3.248200 3.216188 4.751202 5.242083 1.098518 6.273604 8.295424 8.568822 2.731339 3.374745 4.213232 3.330348 5.073350 6.385529 1.819516 1.835215 0.000000 2.843457 6.134700 5.887289 6.642834 4.479355 6.115735 3.255149 2.546835 1.022132 4.791243 4.957909 4.003164 4.877634 7.776432 2.108845 2.134721 2.787396 5.826773 4.621354 4.148177 5.722432 4.440754 2.369625 8.494463 8.127556 7.747500 0.000000 3.802042 6.913117 6.008246 7.874327 6.358125 7.256522 2.331523 3.891134 2.071944 5.390718 6.149114 4.860824 6.192840 8.312288 2.501644 1.106612 2.156226 6.219075 4.704358 5.716734 7.136368 4.674998 4.436927 8.893645 8.966612 7.986971 2.987437 0.000000 2.992814 7.971824 7.284635 8.701194 6.486722 7.875262 3.633019 4.374212 2.122831 6.438855 6.998338 5.625523 6.701814 9.516876 3.231145 1.106325 2.169057 7.352560 5.963859 6.361587 7.885254 5.587781 4.532681 10.154982 10.048782 9.299253 2.557223 1.792728 0.000000 8.083733 6.316472 7.179371 6.820712 0.995042 2.412216 5.698634 3.619910 5.615639 4.354049 4.396445 3.304828 1.977577 6.970572 4.932460 7.041552 8.006384 4.629717 5.287083 4.353084 4.056879 3.921476 3.113777 8.035736 6.637610 6.883583 5.378697 7.326907 7.385675 0.000000 2.434076 7.829221 6.817277 8.411182 8.080779 9.254140 4.607074 5.643222 3.451482 7.114670 7.452546 6.823561 8.115831 9.484675 4.441861 2.194531 1.099911 8.073225 6.375798 6.777494 8.472256 6.905471 5.943985 9.875237 10.182195 9.385743 3.806498 2.538780 2.508695 9.039685 0.000000 2.436293 6.047961 5.092698 6.596451 6.970531 7.995841 3.754324 4.483043 2.754157 5.627130 5.793968 5.582844 6.899077 7.753921 3.473096 2.200349 1.099278 6.624309 4.895877 5.115477 6.827217 5.847486 4.848736 8.132957 8.437974 7.740356 3.066203 2.554830 3.104349 7.940241 1.817675 0.000000 C8H15ClN2O5S 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 0 0 0 0 271.61399999999986 AuxInfo=1/0/N:14,10,17,16,11,12,13,15,1,9,8,5,6,7,3,4,2/E:(15,16)/CRV:7.3,8.3,13.1,14.1,15.1,16.1/rA:32ClSO1O1OO1O1NNCCCC3CC3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s2s10;s8s10;s5s6s12;s2;s7s8s9;s9;s1s16;s10;s10;s11;s11;s12;s8;s14;s14;s14;s9;s16;s16;s5;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3787088 0.1888857 0.1463806 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= 48605 LenC2= 8360 LenP2D= 25833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.08D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1655.63390569195 -1654.89189973009 0.742005961863 -1655.91202144532 -1.020121715236 -1656.02492671262 -0.112905267299 -1656.23262473048 -0.207698017860 -1656.30615878143 -0.073534050950 -1656.34627017604 -0.040111394612 -1656.34977777983 -0.003507603783 -1656.35108362233 -0.001305842506 -1656.35117169574 -0.000088073404 -1656.35118502715 -0.000013331414 -1656.35112512114 0.000059906008 -1656.35112261712 0.000002504025 -1656.35112563073 -0.000003013609 -1656.35112560891 0.000000021821 -1656.35112565110 -0.000000042194 -1656.35112566309 -0.000000011988 -1656.35112566381 -0.000000000718 -1656.35112566383 -0.000000000020 -1656.35112566388 -0.000000000055 -1656.35112566 20 1.650435808814e+03 -6.914778702090e+03 2.104497712112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.07D-14 1.01D-09 XBig12= 2.62D+02 4.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 1.94D+02 4.15D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 5.83D-01 1.34D-01. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 3.24D-04 2.35D-03. 75 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 3.90D-08 1.79D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 3.51D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 8.14D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.801 6.754 140.975 4.804 -2.812 142.688 281.837 24.296 227.511 5.607 -1.993 330.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1931.100S 2018-04-19T05:30:36.000+02:00 -100.69562 -88.28569 -18.84796 -18.79982 -18.75588 -18.75483 -18.73906 -14.03927 -14.03568 -10.07208 -10.03791 -9.98841 -9.96677 -9.95918 -9.95506 -9.95105 -9.93379 -9.17429 -7.87815 -6.99975 -6.98681 -6.98622 -5.89794 -5.89616 -5.89518 -1.05202 -0.97252 -0.96985 -0.95966 -0.86954 -0.86790 -0.85672 -0.77602 -0.75851 -0.72085 -0.69631 -0.67537 -0.63170 -0.59417 -0.58107 -0.55595 -0.54844 -0.53515 -0.50229 -0.47030 -0.45850 -0.45139 -0.44068 -0.43835 -0.43287 -0.42134 -0.42007 -0.40850 -0.40459 -0.39676 -0.38871 -0.37709 -0.37660 -0.37025 -0.36233 -0.35374 -0.34814 -0.34054 -0.33421 -0.31115 -0.26933 -0.26665 -0.26141 -0.24260 -0.23460 -0.23259 -0.22896 -0.22770 -0.22629 -0.22184 -0.08528 -0.07448 -0.03926 -0.02576 -0.02092 -0.00774 0.00592 0.01388 0.03999 0.06019 0.08273 0.08631 0.09070 0.09405 0.09686 0.10242 0.11074 0.12162 0.12748 0.13517 0.14413 0.14720 0.15378 0.16604 0.17117 0.17264 0.17945 0.19138 0.20192 0.21920 0.22254 0.23215 0.23414 0.24106 0.24271 0.24428 0.26220 0.27890 0.28692 0.29093 0.30459 0.30905 0.32028 0.33747 0.34165 0.36612 0.37522 0.38005 0.39350 0.39959 0.41258 0.42383 0.44019 0.45047 0.46307 0.47659 0.48279 0.50282 0.51977 0.55213 0.56685 0.57962 0.58788 0.60294 0.61335 0.62390 0.63346 0.64347 0.65272 0.66714 0.69047 0.70237 0.71037 0.72331 0.73596 0.75089 0.75604 0.76648 0.78243 0.79441 0.81146 0.81390 0.82862 0.83235 0.83992 0.85822 0.87093 0.87939 0.89853 0.91161 0.94259 0.95278 0.97457 0.98448 1.01193 1.01783 1.04620 1.05203 1.05999 1.07066 1.09487 1.11052 1.11889 1.14159 1.15934 1.19131 1.23798 1.28161 1.31827 1.36994 1.41753 1.47627 1.50458 1.59797 1.66536 1.69219 5.07317 5.09923 5.11892 5.89454 5.90545 5.91822 7.30753 8.63415 22.34461 22.38949 22.47377 22.49970 22.52020 22.57711 22.58818 22.63207 31.46203 31.49732 41.41373 41.42315 41.44015 41.50423 41.54801 191.53746 217.50484 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 29 30 31 32 Cl S O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H -0.082037 0.960415 -0.564225 -0.565775 -0.440313 -0.216493 -0.310751 -0.455147 -0.392135 -0.372115 -0.627734 -0.133080 0.142476 -0.740751 0.311926 -0.330811 -0.554495 0.242309 0.305759 0.307549 0.271334 0.315482 0.338607 0.292551 0.262373 0.266675 0.301501 0.269638 0.244026 0.396316 0.268321 0.288603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O O O O O N N C C C C C C C C -0.082037 0.960415 -0.564225 -0.565775 -0.043997 -0.216493 -0.310751 -0.116540 -0.090634 0.175953 -0.048852 0.182402 0.142476 0.080850 0.311926 0.182853 0.002429 0.00000 2.48485783e-01 2.08982435e+00 -3.86211464e-01 1.74801365e+02 6.75392977e+00 1.40975369e+02 4.80409261e+00 -2.81187001e+00 1.42688453e+02 -7.0456 -0.0023 -0.0015 0.0008 0.2375 6.9186 12.5890 19.2569 25.6988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1717 19.2260 25.5985 32.7242 43.4942 61.9041 70.9825 78.6807 98.0241 114.0042 129.6345 143.5692 157.8377 206.7930 219.5231 230.5619 250.1441 285.4369 298.2413 314.7463 323.7440 366.1425 376.5008 413.5726 445.4444 477.8325 520.2746 540.5807 563.0340 574.6213 597.9718 600.7332 656.1043 693.7492 708.6464 732.4425 765.6091 793.1381 818.4555 864.9229 885.2184 912.0915 956.6023 963.3717 989.9111 997.4698 1016.9376 1042.5728 1059.0744 1080.6464 1108.6660 1144.2709 1166.4149 1195.5281 1205.9622 1218.5155 1236.3754 1252.9436 1276.5109 1290.2115 1300.6254 1301.7616 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