Gaussian 09 GINC-KIMIK2070 CBGUSER 000291010 EM64L-G09RevD.01 11-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 610.6988000000001 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,21,23,22,24,19,17,20,18,15,16,9,10,5,7,6,8,3,1,4,2,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:32ClClClClClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;;s11;s12;s1s15;s2s16;s3s15;s4s16;s5s19;s6s20;s7s17;s8s18;s9s21s23;s10s22s24;s11s13;s12s14;s27;s28s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1208.inp" -scrdir="/scratch/" chk=000291010.chk nprocshared=4 mem=3GB #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 000291010 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 35 35 35 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R32 R33 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 22 23 24 27 28 29 29 30 17 18 19 20 21 22 23 24 25 26 15 27 16 28 27 28 17 19 18 20 23 24 21 22 25 26 25 26 29 30 30 31 32 1.6966 1.6966 1.6966 1.6966 1.7001 1.7001 1.7001 1.7001 1.7008 1.7008 1.3889 1.4064 1.3889 1.4064 1.1973 1.1973 1.4035 1.4035 1.4035 1.4035 1.4017 1.4017 1.4017 1.4017 1.4041 1.4041 1.4041 1.4041 1.4845 1.4845 1.3347 1.1016 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 11 11 17 12 12 18 1 1 15 2 2 16 3 3 15 4 4 16 5 5 19 6 6 20 7 7 17 8 8 18 9 9 21 10 10 22 11 11 13 12 12 14 27 27 30 28 28 29 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 27 28 17 19 19 18 20 20 15 23 23 16 24 24 15 21 21 16 22 22 19 25 25 20 26 26 17 25 25 18 26 26 21 23 23 22 24 24 13 29 29 14 30 30 30 31 31 29 32 32 119.3703 119.3757 119.1736 119.173 121.4616 119.1744 119.1753 121.4585 119.5387 121.4192 119.0411 119.5364 121.4194 119.0433 119.5386 121.4193 119.041 119.5363 121.4195 119.0433 120.0711 119.9278 120.001 120.0712 119.928 120.0007 120.071 119.928 120.001 120.0712 119.928 120.0007 119.7747 119.7749 120.4504 119.7752 119.7752 120.4496 122.3878 105.766 131.8462 122.3916 105.7701 131.8383 120.5112 115.763 123.7259 120.5069 115.7654 123.7277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 15 15 28 28 16 16 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 1 1 15 15 2 2 16 16 3 3 15 15 4 4 16 16 5 5 19 19 6 6 20 20 7 7 17 17 8 8 18 18 11 11 13 13 12 12 14 14 27 27 31 31 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 15 15 27 27 16 16 28 28 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 30 17 19 13 29 18 20 14 30 1 23 1 23 3 21 3 21 2 24 2 24 4 22 4 22 7 25 7 25 8 26 8 26 5 25 5 25 6 26 6 26 9 23 9 23 10 24 10 24 9 21 9 21 10 22 10 22 30 31 30 31 29 32 29 32 28 32 28 32 92.4762 -92.482 0.0022 179.9996 92.4863 -92.4719 -0.0002 179.9993 -5.4361 174.2061 179.6395 -0.7183 5.4361 -174.2061 -179.6395 0.7183 -5.4432 174.1991 179.6322 -0.7255 5.4429 -174.1992 -179.6326 0.7253 -0.062 -179.9877 -179.6973 0.377 -0.0595 -179.9844 -179.6948 0.3803 0.0621 179.9877 179.6973 -0.3771 0.0599 179.9849 179.695 -0.3799 -0.0138 179.9779 -179.9396 0.0521 -0.0151 179.9763 -179.9402 0.0511 0.0138 -179.9779 179.9396 -0.0521 0.015 -179.9763 179.9401 -0.0513 179.9562 -0.0438 -0.0467 179.9532 179.9473 -0.0527 -0.0533 179.9468 179.9993 -0.0008 -0.0007 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 25200 NPrTT= 119942 LenC2= 14783 LenP2D= 41933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 1.53D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00971 0.00971 0.01166 0.01605 0.01607 0.01835 0.01839 0.01995 0.01999 0.02019 0.02030 0.02034 0.02036 0.02039 0.02046 0.02047 0.02047 0.02047 0.02051 0.02052 0.02052 0.02053 0.02057 0.02057 0.02057 0.02071 0.02928 0.03081 0.06009 0.14022 0.16000 0.16949 0.19289 0.22000 0.22097 0.24938 0.24939 0.24988 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25033 0.25084 0.25186 0.25310 0.26873 0.30929 0.33508 0.33578 0.34056 0.34656 0.35795 0.35830 0.35879 0.35880 0.35881 0.36308 0.36308 0.36310 0.41510 0.41715 0.41716 0.42221 0.44060 0.44577 0.44970 0.44985 0.44987 0.44999 0.45129 0.45130 0.45334 0.46622 0.47510 0.49549 0.58602 1.03601 1.06178 RFO step: Lambda=-1.37417226D-07. 1 2 0.00054488 0.00000022 0.00000014 0.00000012 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 R32 R33 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 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 3.39263 3.39263 3.39263 3.39263 3.39143 3.39143 3.39143 3.39143 3.39233 3.39233 2.66765 2.71222 2.66765 2.71222 2.34748 2.34748 2.66730 2.66730 2.66730 2.66730 2.66914 2.66914 2.66914 2.66914 2.67675 2.67675 2.67675 2.67675 2.79761 2.79761 2.57253 2.06906 2.06906 2.06004 2.06004 2.09181 2.09183 2.09742 2.09180 2.09183 2.09742 2.07024 2.11704 2.09590 2.07024 2.11704 2.09590 2.07024 2.11704 2.09590 2.07024 2.11704 2.09590 2.09385 2.09938 2.08995 2.09385 2.09938 2.08995 2.09385 2.09938 2.08995 2.09385 2.09938 2.08995 2.09298 2.09298 2.09723 2.09297 2.09298 2.09723 2.15148 1.88821 2.24349 2.15148 1.88822 2.24349 2.10529 2.05643 2.12146 2.10529 2.05643 2.12146 1.60587 -1.60566 0.00015 3.14140 1.60596 -1.60557 0.00007 3.14148 -0.07425 3.06705 3.13751 -0.00438 0.07424 -3.06705 -3.13752 0.00438 -0.07426 3.06704 3.13750 -0.00438 0.07424 -3.06705 -3.13752 0.00438 0.00262 -3.14055 -3.13867 0.00134 0.00263 -3.14054 -3.13867 0.00135 -0.00261 3.14057 3.13867 -0.00134 -0.00260 3.14057 3.13867 -0.00134 -0.00064 3.14149 3.13936 -0.00169 -0.00064 3.14149 3.13936 -0.00169 0.00064 -3.14149 -3.13937 0.00169 0.00064 -3.14149 -3.13937 0.00169 -3.14145 0.00016 -0.00021 3.14140 -3.14154 0.00007 -0.00013 3.14148 -3.14156 0.00001 0.00001 3.14159 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 -0.00001 0.00000 0.00000 0.00008 0.00008 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00018 -0.00018 -0.00018 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 0.00005 0.00006 0.00005 0.00006 -0.00005 -0.00005 0.00005 0.00005 0.00005 0.00005 0.00010 0.00010 0.00010 0.00010 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00004 -0.00004 0.00018 0.00018 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 0.00012 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 0.00003 -0.00011 0.00008 0.00003 -0.00011 0.00008 -0.00008 0.00008 -0.00007 0.00009 -0.00008 0.00008 -0.00009 0.00011 -0.00003 0.00022 -0.00018 0.00006 0.00003 -0.00022 0.00018 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0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00012 0.00007 -0.00032 0.00038 -0.00012 0.00007 0.00020 -0.00024 0.00011 0.00011 -0.00008 -0.00008 -0.00012 -0.00011 0.00007 0.00008 0.00012 0.00011 -0.00007 -0.00008 -0.00011 -0.00011 0.00008 0.00008 -0.00014 0.00011 -0.00014 0.00011 -0.00014 0.00010 -0.00014 0.00011 0.00014 -0.00010 0.00013 -0.00011 0.00014 -0.00011 0.00014 -0.00011 -0.00010 -0.00011 0.00015 0.00014 -0.00010 -0.00011 0.00015 0.00014 0.00010 0.00011 -0.00014 -0.00014 0.00010 0.00011 -0.00015 -0.00014 -0.00038 -0.00039 0.00037 0.00037 0.00024 0.00024 -0.00023 -0.00023 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00013 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 0.00005 -0.00012 0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 0.00012 0.00012 0.00012 0.00014 0.00014 0.00014 0.00014 0.00016 0.00016 -0.00003 0.00000 0.00000 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0.00000 3.39264 3.39264 3.39264 3.39264 3.39130 3.39130 3.39130 3.39130 3.39221 3.39221 2.66753 2.71228 2.66753 2.71227 2.34749 2.34749 2.66729 2.66729 2.66729 2.66729 2.66926 2.66926 2.66926 2.66926 2.67689 2.67689 2.67689 2.67689 2.79777 2.79777 2.57250 2.06905 2.06905 2.06038 2.06038 2.09175 2.09177 2.09756 2.09175 2.09177 2.09756 2.07033 2.11701 2.09585 2.07033 2.11701 2.09585 2.07033 2.11701 2.09585 2.07033 2.11701 2.09585 2.09387 2.09939 2.08993 2.09387 2.09939 2.08993 2.09387 2.09939 2.08993 2.09387 2.09939 2.08993 2.09297 2.09297 2.09725 2.09297 2.09297 2.09725 2.15163 1.88810 2.24346 2.15163 1.88810 2.24346 2.10531 2.05637 2.12151 2.10531 2.05637 2.12151 1.60567 -1.60552 -0.00025 -3.14131 1.60576 -1.60543 0.00017 3.14136 -0.07417 3.06738 3.13724 -0.00439 0.07416 -3.06738 -3.13726 0.00439 -0.07417 3.06738 3.13724 -0.00439 0.07415 -3.06738 -3.13726 0.00439 0.00257 -3.14027 -3.13898 0.00137 0.00257 -3.14027 -3.13898 0.00137 -0.00255 3.14029 3.13898 -0.00137 -0.00255 3.14029 3.13898 -0.00136 -0.00068 3.14119 3.13966 -0.00165 -0.00068 3.14119 3.13966 -0.00165 0.00068 -3.14119 -3.13966 0.00165 0.00068 -3.14119 -3.13967 0.00165 3.14127 -0.00032 0.00024 -3.14135 -3.14141 0.00019 -0.00026 3.14134 -3.14158 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000022 0.001920 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512545e-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 R32 R33 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 22 23 24 27 28 29 29 30 17 18 19 20 21 22 23 24 25 26 15 27 16 28 27 28 17 19 18 20 23 24 21 22 25 26 25 26 29 30 30 31 32 1.7953 1.7953 1.7953 1.7953 1.7947 1.7947 1.7947 1.7947 1.7951 1.7951 1.4117 1.4352 1.4117 1.4352 1.2422 1.2422 1.4115 1.4115 1.4115 1.4115 1.4124 1.4124 1.4124 1.4124 1.4165 1.4165 1.4165 1.4165 1.4804 1.4804 1.3613 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0 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 15 16 11 11 17 12 12 18 1 1 15 2 2 16 3 3 15 4 4 16 5 5 19 6 6 20 7 7 17 8 8 18 9 9 21 10 10 22 11 11 13 12 12 14 27 27 30 28 28 29 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 27 28 17 19 19 18 20 20 15 23 23 16 24 24 15 21 21 16 22 22 19 25 25 20 26 26 17 25 25 18 26 26 21 23 23 22 24 24 13 29 29 14 30 30 30 31 31 29 32 32 118.0316 118.0317 119.8519 119.8529 120.1732 119.8515 119.8533 120.1732 118.6161 121.2976 120.0863 118.6161 121.2976 120.0863 118.6161 121.2975 120.0863 118.6162 121.2975 120.0863 119.969 120.2855 119.7455 119.969 120.2855 119.7455 119.9689 120.2855 119.7455 119.9689 120.2856 119.7454 119.9186 119.9187 120.1627 119.9186 119.9187 120.1627 123.2709 108.1867 128.5425 123.2709 108.1868 128.5423 120.6244 117.8246 121.551 120.6244 117.8246 121.551 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 15 15 28 28 16 16 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 1 1 15 15 2 2 16 16 3 3 15 15 4 4 16 16 5 5 19 19 6 6 20 20 7 7 17 17 8 8 18 18 11 11 13 13 12 12 14 14 27 27 31 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 15 15 27 27 16 16 28 28 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 30 30 30 17 19 13 29 18 20 14 30 1 23 1 23 3 21 3 21 2 24 2 24 4 22 4 22 7 25 7 25 8 26 8 26 5 25 5 25 6 26 6 26 9 23 9 23 10 24 10 24 9 21 9 21 10 22 10 22 30 31 30 31 29 32 29 32 28 32 28 92.0098 -91.9975 0.0085 -180.0108 92.0148 -91.9925 0.0038 179.9937 -4.2542 175.7288 179.7661 -0.2509 4.2537 -175.7289 -179.7666 0.2507 -4.2547 175.7287 179.7656 -0.251 4.2535 -175.7289 -179.7669 0.2507 0.1501 -179.9405 -179.8325 0.0769 0.1505 -179.9399 -179.8325 0.0771 -0.1495 179.9412 179.8327 -0.0766 -0.1491 179.9415 179.8328 -0.0765 -0.0368 179.994 179.8723 -0.0969 -0.0368 179.994 179.8723 -0.097 0.0367 -179.9941 -179.8725 0.0967 0.0367 -179.9941 -179.8726 0.0967 180.0084 0.0094 -0.0122 -180.0112 -179.9969 0.0042 -0.0077 179.9933 -179.9981 0.0008 0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 610.6988000000001 AuxInfo=1/0/N:29,30,27,28,25,26,21,23,22,24,19,17,20,18,15,16,9,10,5,7,6,8,3,1,4,2,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:32ClClClClClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;;s11;s12;s1s15;s2s16;s3s15;s4s16;s5s19;s6s20;s7s17;s8s18;s9s21s23;s10s22s24;s11s13;s12s14;s27;s28s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.041075 0.000000 5.351125 9.660846 0.000000 9.660727 5.351067 8.045764 0.000000 6.212958 12.337241 3.138112 11.113437 0.000000 12.337192 6.212933 11.113471 3.138107 14.211912 0.000000 3.138107 11.109258 6.212959 12.337834 5.373285 15.191913 0.000000 11.109298 3.138104 12.337975 6.212931 15.191992 5.373286 14.208029 0.000000 5.389513 12.908983 5.389512 12.911390 3.096908 15.965363 3.096915 15.963408 0.000000 12.909012 5.389509 12.911509 5.389510 15.965434 3.096921 15.963402 3.096920 17.265879 0.000000 2.931526 7.431075 2.931514 7.433234 5.096651 10.324910 5.096656 10.323350 5.870922 11.478405 0.000000 7.431094 2.931485 7.433421 2.931502 10.325004 5.096635 10.323318 5.096622 11.478396 5.870905 5.859353 0.000000 3.740879 6.828424 3.740979 6.827972 5.779454 9.795195 5.779388 9.795509 6.548836 10.959959 2.283771 5.089539 0.000000 6.828171 3.741070 6.827621 3.740682 9.794843 5.779534 9.795224 5.779791 10.959614 6.549186 5.089179 2.283768 5.282265 0.000000 2.682492 8.654696 2.682492 8.656875 3.986768 11.617907 3.986766 11.616276 4.485941 12.821288 1.388915 7.119733 2.736234 6.474182 0.000000 8.654673 2.682465 8.656985 2.682462 11.617947 3.986769 11.616214 3.986768 12.821241 4.485958 7.119683 1.388889 6.474513 2.736343 8.420604 0.000000 1.696552 9.013482 3.997611 9.715280 4.516666 12.599624 2.691357 12.064499 3.992163 13.553297 2.408148 7.870674 3.430339 7.264347 1.403462 9.168564 0.000000 9.013511 1.696560 9.715421 3.997567 12.599699 4.516634 12.064487 2.691345 13.553295 3.992143 7.870678 2.408133 7.264680 3.430605 9.168611 1.403459 9.755090 0.000000 3.997613 9.714069 1.696552 9.016764 2.691357 12.067284 4.516667 12.598995 3.992161 13.554387 2.408144 7.871681 3.430390 7.264113 1.403464 9.169564 2.448572 10.058687 0.000000 9.714034 3.997568 9.016861 1.696560 12.067327 2.691346 12.598931 4.516632 13.554344 3.992143 7.871611 2.408145 7.264487 3.430411 9.169553 1.403458 10.058633 2.448527 9.757086 0.000000 4.512869 10.981707 2.706031 10.373220 1.700090 13.443164 3.998464 13.920014 2.689996 14.936720 3.681392 9.213732 4.519828 8.648010 2.417559 10.530381 2.816609 11.397083 1.401744 11.133179 0.000000 10.981686 4.512845 10.373305 2.706027 13.443201 1.700089 13.919960 3.998454 14.936679 2.689996 9.213677 3.681382 8.648369 4.519983 10.530377 2.417569 11.397038 2.816577 11.133178 1.401729 12.514959 0.000000 2.706031 10.370003 4.512869 10.983134 3.998462 13.920866 1.700090 13.440382 2.689996 14.935737 3.681397 9.212877 4.519791 8.648208 2.417559 10.529515 1.401746 11.131277 2.816610 11.397196 2.437503 12.749203 0.000000 10.370027 2.706026 10.983265 4.512844 13.920936 3.998456 13.440367 1.700088 14.935731 2.689996 9.212884 3.681373 8.648530 4.520131 10.529561 2.417569 11.131274 1.401729 11.397244 2.816577 12.749244 2.437492 12.513131 0.000000 4.003158 11.274532 4.003160 11.276877 2.691426 14.306722 2.691427 14.304866 1.700793 15.577704 4.170688 9.811912 4.971894 9.258987 2.785150 11.144410 2.429961 11.881646 2.429961 11.882665 1.404118 13.259479 1.404117 13.258571 0.000000 11.274551 4.003153 11.276997 4.003153 14.306789 2.691427 14.304849 2.691425 15.577696 1.700787 9.811907 4.170678 9.259339 4.972196 11.144448 2.785173 11.881639 2.429943 11.882703 2.429943 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AuxInfo=1/0/N:29,30,27,28,25,26,21,23,22,24,19,17,20,18,15,16,9,10,5,7,6,8,3,1,4,2,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:32ClClClClClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;;s11;s12;s1s15;s2s16;s3s15;s4s16;s5s19;s6s20;s7s17;s8s18;s9s21s23;s10s22s24;s11s13;s12s14;s27;s28s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.094431 0.000000 5.509327 9.790563 0.000000 9.790651 5.509327 8.092392 0.000000 6.418452 12.512498 3.241638 11.218239 0.000000 12.512563 6.418452 11.218235 3.241637 14.395259 0.000000 3.241638 11.220159 6.418453 12.512189 5.570248 15.436279 0.000000 11.220162 3.241639 12.512123 6.418454 15.436228 5.570249 14.397118 0.000000 5.578864 13.087007 5.578863 13.085851 3.216913 16.224220 3.216915 16.225172 0.000000 13.087039 5.578865 13.085816 5.578862 16.224195 3.216912 16.225196 3.216916 17.575570 0.000000 2.996477 7.543670 2.996499 7.542851 5.222446 10.479046 5.222433 10.479656 6.027337 11.665044 0.000000 7.543726 2.996466 7.542800 2.996509 10.479014 5.222451 10.479693 5.222428 11.665047 6.027337 5.991952 0.000000 3.824551 6.865614 3.823993 6.865112 5.867541 9.926503 5.867919 9.926857 6.651436 11.137280 2.357811 5.120813 0.000000 6.865713 3.824621 6.865004 3.823918 9.926427 5.867488 9.926924 5.867972 11.137275 6.651437 5.120808 2.357810 5.259321 0.000000 2.764537 8.761872 2.764537 8.760938 4.099474 11.781415 4.099474 11.782129 4.617964 13.023119 1.411658 7.241262 2.787882 6.521872 0.000000 8.761922 2.764536 8.760891 2.764538 11.781384 4.099473 11.782165 4.099474 13.023121 4.617964 7.241261 1.411659 6.521877 2.787882 8.541300 0.000000 1.795303 9.119465 4.087025 9.829894 4.623642 12.779455 2.783585 12.235347 4.100834 13.768366 2.443080 7.994592 3.472820 7.328039 1.411476 9.296020 0.000000 9.119493 1.795303 9.829833 4.087025 12.779412 4.623642 12.235366 2.783585 13.768355 4.100834 7.994571 2.443075 7.328001 3.472859 9.296000 1.411476 9.893233 0.000000 4.087024 9.830439 1.795303 9.118027 2.783585 12.234078 4.623643 12.779724 4.100834 13.767848 2.443092 7.994202 3.472542 7.327743 1.411476 9.295586 2.446879 10.190891 0.000000 9.830502 4.087023 9.118000 1.795303 12.234061 2.783585 12.779769 4.623643 13.767863 4.100834 7.994221 2.443097 7.327791 3.472503 9.295604 1.411476 10.190925 2.446879 9.892358 0.000000 4.623893 11.092016 2.802268 10.463385 1.794669 13.607836 4.110732 14.102260 2.786660 15.153473 3.733898 9.325059 4.547712 8.723269 2.446653 10.650672 2.828978 11.527486 1.412449 11.263421 0.000000 11.092071 4.623893 10.463360 2.802267 13.607821 1.794668 14.102301 4.110732 15.153485 2.786659 9.325074 3.733901 8.723310 4.547682 10.650687 2.446653 11.527516 2.828978 11.263420 1.412449 12.643594 0.000000 2.802268 10.464843 4.623894 11.091344 4.110731 14.101866 1.794669 13.609138 2.786660 15.153946 3.733890 9.325396 4.547926 8.723519 2.446654 10.651054 1.412449 11.264275 2.828978 11.527437 2.455416 12.880237 0.000000 10.464868 2.802268 11.091290 4.623894 14.101827 4.110731 13.609154 1.794669 15.153936 2.786660 9.325377 3.733887 8.723488 4.547957 10.651036 2.446654 11.264275 1.412449 11.527407 2.828978 12.880210 2.455416 12.644434 0.000000 4.114429 11.377770 4.114430 11.376679 2.791281 14.483672 2.791282 14.484550 1.795145 15.800935 4.232550 9.923661 4.998509 9.342743 2.822822 11.267225 2.446773 12.016154 2.446773 12.015690 1.416476 13.393276 1.416475 13.393695 0.000000 11.377808 4.114429 11.376640 4.114429 14.483646 2.791281 14.484577 2.791282 15.800935 1.795145 9.923659 4.232550 9.342749 4.998509 11.267224 2.822822 12.016168 2.446773 12.015675 2.446773 13.393263 1.416476 13.393707 1.416475 14.031519 0.000000 3.546541 6.535844 3.546363 6.535331 5.981268 9.524834 5.981380 9.525200 6.875316 10.702504 1.435246 4.822348 1.242233 4.432866 2.440708 6.154923 3.315039 6.950026 3.314952 6.949807 4.592904 8.319658 4.592968 8.319843 5.112417 8.925704 0.000000 6.535948 3.546609 6.535227 3.546291 9.524765 5.981223 9.525269 5.981425 10.702503 6.875316 4.822347 1.435245 4.432868 1.242233 6.154922 2.440708 6.950067 3.315074 6.949764 3.314916 8.319622 4.592878 8.319877 4.592994 8.925703 5.112417 3.837505 0.000000 4.421254 5.414065 4.420828 5.413489 7.215979 8.245606 7.216246 8.246001 8.258183 9.336988 2.361770 3.646969 2.454916 2.954693 3.686904 4.879574 4.544690 5.674677 4.544504 5.674427 5.901191 7.003594 5.901335 7.003799 6.472987 7.580818 1.480432 2.469442 0.000000 5.414119 4.421222 5.413437 4.420862 8.245574 7.215998 8.246032 7.216229 9.336987 8.258184 3.646968 2.361772 2.954695 2.454916 4.879573 3.686906 5.674697 4.544679 5.674406 4.544519 7.003577 5.901202 7.003815 5.901327 7.580818 6.472988 2.469441 1.480432 1.361322 0.000000 4.573396 5.648131 4.573131 5.647403 7.428464 8.296708 7.428628 8.297228 8.495340 9.336141 2.471265 4.090064 3.378074 2.702384 3.882867 5.126819 4.745846 5.855825 4.745733 5.855504 6.120151 7.097563 6.120239 7.097831 6.701548 7.642972 2.214422 2.709908 1.094899 2.147519 0.000000 5.648154 4.573329 5.647386 4.573204 8.296701 7.428510 8.297238 7.428588 9.336143 8.495343 4.090065 2.471269 2.702387 3.378074 5.126820 3.882871 5.855832 4.745820 5.855500 4.745766 7.097560 6.120177 7.097837 6.120220 7.642974 6.701552 2.709907 2.214423 2.147519 1.094899 3.125394 0.000000 0.2064680 0.0249404 0.0225647 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= 311 311 311 311 311 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 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= 25200 NPrTT= 119942 LenC2= 14600 LenP2D= 41306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 2.09D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 311 311 311 311 311 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -5509.93823496996 -5509.84163460968 0.096600360283 -5510.11194226501 -0.270307655328 -5510.09887199512 0.013070269888 -5510.28281932083 -0.183947325710 -5510.28894507507 -0.006125754244 -5510.28991330583 -0.000968230757 -5510.29021236881 -0.000299062973 -5510.29022254647 -0.000010177660 -5510.29022238258 0.000000163889 -5510.29027548939 -0.000053106813 -5510.29028051598 -0.000005026592 -5510.29028007017 0.000000445809 -5510.29028057068 -0.000000500513 -5510.29028058776 -0.000000017077 -5510.29028058895 -0.000000001188 -5510.29028058891 0.000000000036 -5510.29028058893 -0.000000000013 -5510.29028058882 0.000000000102 -5510.29028059 19 5.496175007868e+03 -2.191556070175e+04 6.479570888855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 465590 IEndB= 465590 NGot= 402653184 MDV= 402352075 LenX= 402352075 LenY= 402204178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67537259e-04 -5.15883404e-04 1.51414240e-04 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 17 17 17 17 17 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.027147497 -0.043312166 -0.004304509 0.027145381 -0.043311469 0.004308591 -0.027116464 0.043326247 -0.004373181 0.027114481 0.043327448 0.004364310 0.024583951 0.044639733 0.003825393 -0.024583922 0.044639167 -0.003832142 0.024551282 -0.044652429 0.003896676 -0.024551833 -0.044654092 -0.003889241 0.050260825 -0.000012247 0.007843247 -0.050263187 -0.000012993 -0.007840448 0.000329188 -0.000014344 -0.019875882 -0.000330010 -0.000012289 0.019893379 0.009228131 0.000046819 0.071269726 -0.009222428 0.000046265 -0.071248988 0.007219260 -0.000001616 0.000467942 -0.007243028 -0.000004290 -0.000481233 0.016534291 0.036350576 0.002172159 -0.016514003 0.036337745 -0.002167444 0.016506079 -0.036360278 0.002229959 -0.016488094 -0.036346586 -0.002215027 -0.016879603 -0.028056093 -0.001941970 0.016869964 -0.028056079 0.001941671 -0.016860825 0.028064535 -0.001987339 0.016849475 0.028066497 0.001977656 -0.033082209 0.000008693 -0.005465885 0.033083497 0.000008835 0.005465904 -0.020111549 -0.000032167 -0.058889412 0.020129953 -0.000034038 0.058854564 0.021706474 0.000007157 -0.009574723 -0.021716199 0.000011341 0.009561319 -0.002974917 -0.000003146 0.004754817 0.002973538 -0.000004738 -0.004739890 0.071269726 0.024842588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -5510.34443511534 -5510.34455716233 -0.000122046988 -5510.34455581543 0.000001346896 -5510.34510940475 -0.000553589321 -5510.34511430519 -0.000004900432 -5510.34510950602 0.000004799171 -5510.34511511588 -0.000005609867 -5510.34511534008 -0.000000224200 -5510.34511534315 -0.000000003065 -5510.34511534335 -0.000000000204 -5510.34511534319 0.000000000160 -5510.34511534319 -0.000000000002 -5510.34511534 12 5.493465394692e+03 -2.171326941811e+04 6.380021427392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 465590 IEndB= 465590 NGot= 402653184 MDV= 402352075 LenX= 402352075 LenY= 402204178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S 0.74386 1.22398 0.97518 1.00929 1.09928 0.91959 1.79781 1.78670 1.80240 0.22732 0.22838 0.22736 0.86505 0.72156 0.91865 0.81917 0.62619 0.94455 0.74386 1.22398 0.97518 1.00929 1.09928 0.91959 1.79781 1.78670 1.80240 0.22732 0.22838 0.22736 0.86505 0.72158 0.91864 0.81916 0.62620 0.94454 0.74386 1.22398 0.97518 1.00929 1.09928 0.91960 1.79780 1.78671 1.80240 0.22732 0.22838 0.22736 0.86495 0.72165 0.91866 0.81904 0.62631 0.94456 0.74386 1.22398 0.97518 1.00929 1.09928 0.91960 1.79780 1.78671 1.80241 0.22732 0.22838 0.22736 0.86496 0.72164 0.91867 0.81905 0.62629 0.94457 0.74386 1.22398 0.97517 1.00937 1.09983 0.91679 1.79861 1.78599 1.80233 0.22722 0.22845 0.22747 0.87582 0.71259 0.91675 0.82542 0.61371 0.94812 0.74386 1.22398 0.97517 1.00937 1.09983 0.91679 1.79861 1.78600 1.80233 0.22722 0.22845 0.22747 0.87581 0.71261 0.91674 0.82541 0.61373 0.94811 0.74386 1.22398 0.97517 1.00937 1.09983 0.91679 1.79860 1.78600 1.80233 0.22722 0.22845 0.22747 0.87572 0.71268 0.91675 0.82529 0.61383 0.94813 0.74386 1.22398 0.97517 1.00937 1.09983 0.91679 1.79860 1.78600 1.80233 0.22722 0.22845 0.22747 0.87573 0.71267 0.91676 0.82530 0.61381 0.94814 0.74386 1.22398 0.97515 1.00943 1.09994 0.91580 1.78085 1.80447 1.80160 0.22898 0.22662 0.22754 0.64565 0.95218 0.90724 0.52802 0.91819 0.93607 0.74386 1.22398 0.97515 1.00943 1.09994 0.91580 1.78085 1.80447 1.80160 0.22898 0.22662 0.22754 0.64565 0.95218 0.90724 0.52802 0.91819 0.93607 1.13238 0.85926 0.94884 0.91377 0.97313 1.28705 1.16543 0.17324 0.46815 0.36801 1.13238 0.85926 0.94884 0.91377 0.97313 1.28705 1.16543 0.17324 0.46815 0.36801 1.13257 0.85908 0.98347 0.85205 1.29438 1.00588 1.06621 0.41319 0.35676 0.20867 1.13257 0.85908 0.98347 0.85205 1.29438 1.00588 1.06621 0.41320 0.35676 0.20867 1.17432 0.81398 0.76475 0.23467 0.76965 0.92792 0.86256 -0.02231 -0.42690 0.16353 1.17432 0.81398 0.76475 0.23467 0.76965 0.92792 0.86256 -0.02231 -0.42690 0.16353 1.17438 0.81393 0.73492 0.71410 0.88869 0.81901 0.86070 0.05496 0.00925 0.24173 1.17438 0.81393 0.73492 0.71411 0.88868 0.81902 0.86070 0.05496 0.00926 0.24172 1.17438 0.81393 0.73492 0.71412 0.88864 0.81905 0.86071 0.05492 0.00928 0.24173 1.17438 0.81393 0.73492 0.71411 0.88864 0.81904 0.86071 0.05491 0.00927 0.24173 1.17438 0.81395 0.73384 0.67473 0.88593 0.81881 0.86064 -0.04031 -0.06190 0.22729 1.17438 0.81395 0.73384 0.67473 0.88593 0.81881 0.86064 -0.04031 -0.06190 0.22729 1.17438 0.81395 0.73384 0.67473 0.88589 0.81884 0.86065 -0.04031 -0.06190 0.22729 1.17438 0.81395 0.73384 0.67472 0.88589 0.81884 0.86065 -0.04031 -0.06191 0.22729 1.17439 0.81395 0.73289 0.70365 0.78851 0.91738 0.85573 -0.02398 -0.07014 0.22512 1.17439 0.81395 0.73289 0.70365 0.78851 0.91738 0.85573 -0.02398 -0.07014 0.22512 1.17466 0.81395 0.80990 0.24474 0.87127 0.73538 0.83109 0.07814 0.15882 0.04925 1.17466 0.81395 0.80990 0.24474 0.87127 0.73538 0.83109 0.07814 0.15882 0.04925 1.17443 0.81401 0.76641 0.53979 0.89494 0.72569 0.97497 0.00812 0.20790 0.11866 1.17443 0.81401 0.76641 0.53979 0.89494 0.72569 0.97497 0.00812 0.20790 0.11866 0.50283 0.20462 0.50283 0.20462 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C C H H 0.063666 0.063666 0.063662 0.063662 0.068529 0.068529 0.068528 0.068529 0.074429 0.074429 -0.289254 -0.289254 -0.172254 -0.172255 0.737819 0.737820 -0.311668 -0.311678 -0.311664 -0.311654 -0.087357 -0.087358 -0.087351 -0.087349 -0.117500 -0.117500 0.232804 0.232804 -0.224933 -0.224934 0.292544 0.292543 0.00000 -9.41010227e-06 -9.87710613e-05 1.58221766e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0003 0.0000 0.0003 -239.5574 -236.5593 -243.8273 -0.0004 -6.1967 -0.0002 0.4240 3.4220 -3.8460 -0.0004 -6.1967 -0.0002 0.4189 -0.1997 0.1696 0.1381 -0.0627 0.0627 0.1453 -0.0663 0.0549 0.0004 -46155.2935 -5001.2440 -601.6936 -0.0957 -53.0951 -0.0954 0.1565 -112.9789 0.1733 -8550.3390 -7904.3411 -971.3970 0.0499 -9.7212 -0.0362 0 -5510.3451153 5.165E-9 3.393E-5 0.3152088,2.5442062,-2.859415,-0.0003013,-4.6070932,-0.0001703 C01 [X(C16H2Cl10O4)] -0.0000094 -0.0000988 0.0000016 @ -0.000005422 -0.000021442 0.000002239 0.000005291 -0.000021502 -0.000002100 -0.000004375 0.000021398 0.000001884 0.000004504 0.000021413 -0.000001914 -0.000011455 -0.000020303 0.000000724 0.000011413 -0.000020323 -0.000000697 -0.000011509 0.000020788 0.000000726 0.000011478 0.000020737 -0.000000751 -0.000020446 -0.000000279 -0.000002172 0.000020444 -0.000000238 0.000002190 0.000057561 -0.000008808 0.000031865 -0.000057861 -0.000004101 -0.000031397 -0.000011964 -0.000015873 0.000034100 0.000012053 -0.000008822 -0.000033399 0.000027151 -0.000002290 -0.000041481 -0.000026831 -0.000001974 0.000041530 -0.000082635 0.000010730 -0.000026252 0.000082912 0.000010805 0.000025964 -0.000084744 -0.000010430 -0.000026182 0.000084445 -0.000010369 0.000026371 0.000044559 0.000079805 0.000000763 -0.000044625 0.000079756 -0.000000866 0.000044826 -0.000079865 0.000001042 -0.000044783 -0.000079850 -0.000000985 0.000073029 0.000000011 0.000002820 -0.000073035 0.000000028 -0.000002821 0.000034207 0.000041381 0.000005835 -0.000033668 0.000023560 -0.000007106 -0.000060770 -0.000014559 -0.000024544 0.000060274 -0.000008788 0.000024607 0.000005689 -0.000000222 0.000002703 -0.000005713 -0.000000372 -0.000002699 610.6988000000001 AuxInfo=1/0/N:29,30,27,28,25,26,21,23,22,24,19,17,20,18,15,16,9,10,5,7,6,8,3,1,4,2,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:32ClClClClClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;;s11;s12;s1s15;s2s16;s3s15;s4s16;s5s19;s6s20;s7s17;s8s18;s9s21s23;s10s22s24;s11s13;s12s14;s27;s28s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000291010 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H2Cl10O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 610.6988000000001 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,21,23,22,24,19,17,20,18,15,16,9,10,5,7,6,8,3,1,4,2,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:32ClClClClClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;;s11;s12;s1s15;s2s16;s3s15;s4s16;s5s19;s6s20;s7s17;s8s18;s9s21s23;s10s22s24;s11s13;s12s14;s27;s28s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1771.inp" -scrdir="/scratch/" chk=000291010-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 000291010 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 35 35 35 35 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000087 0.000034 0.001383 0.000608 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.775377e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4329.4374084082 384 848 384 150 150 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 0 610.6988000000001 AuxInfo=1/0/N:29,30,27,28,25,26,21,23,22,24,19,17,20,18,15,16,9,10,5,7,6,8,3,1,4,2,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:32ClClClClClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;;s11;s12;s1s15;s2s16;s3s15;s4s16;s5s19;s6s20;s7s17;s8s18;s9s21s23;s10s22s24;s11s13;s12s14;s27;s28s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.094431 0.000000 5.509327 9.790564 0.000000 9.790652 5.509327 8.092393 0.000000 6.418453 12.512498 3.241638 11.218240 0.000000 12.512563 6.418452 11.218235 3.241636 14.395259 0.000000 3.241638 11.220159 6.418454 12.512190 5.570249 15.436279 0.000000 11.220162 3.241639 12.512124 6.418454 15.436228 5.570248 14.397119 0.000000 5.578863 13.087007 5.578862 13.085850 3.216912 16.224219 3.216915 16.225172 0.000000 13.087040 5.578865 13.085817 5.578862 16.224196 3.216912 16.225197 3.216917 17.575570 0.000000 2.996477 7.543670 2.996499 7.542852 5.222446 10.479046 5.222434 10.479657 6.027336 11.665045 0.000000 7.543725 2.996467 7.542800 2.996509 10.479014 5.222451 10.479694 5.222428 11.665046 6.027337 5.991951 0.000000 3.824551 6.865614 3.823993 6.865112 5.867541 9.926503 5.867919 9.926858 6.651436 11.137281 2.357812 5.120813 0.000000 6.865713 3.824622 6.865004 3.823918 9.926427 5.867487 9.926924 5.867973 11.137274 6.651437 5.120808 2.357810 5.259321 0.000000 2.764537 8.761872 2.764537 8.760939 4.099474 11.781415 4.099475 11.782130 4.617963 13.023119 1.411658 7.241262 2.787883 6.521872 0.000000 8.761923 2.764537 8.760891 2.764538 11.781384 4.099472 11.782165 4.099474 13.023120 4.617964 7.241261 1.411659 6.521878 2.787882 8.541300 0.000000 1.795302 9.119465 4.087025 9.829895 4.623643 12.779454 2.783585 12.235347 4.100834 13.768367 2.443080 7.994592 3.472820 7.328039 1.411477 9.296020 0.000000 9.119493 1.795303 9.829834 4.087025 12.779412 4.623641 12.235366 2.783585 13.768354 4.100834 7.994571 2.443076 7.328002 3.472859 9.296001 1.411476 9.893233 0.000000 4.087024 9.830439 1.795303 9.118027 2.783586 12.234077 4.623643 12.779724 4.100834 13.767848 2.443092 7.994202 3.472542 7.327743 1.411475 9.295586 2.446879 10.190891 0.000000 9.830501 4.087023 9.118000 1.795303 12.234061 2.783585 12.779769 4.623643 13.767862 4.100834 7.994221 2.443097 7.327790 3.472503 9.295604 1.411475 10.190925 2.446878 9.892357 0.000000 4.623893 11.092016 2.802267 10.463385 1.794669 13.607835 4.110732 14.102260 2.786659 15.153474 3.733898 9.325059 4.547711 8.723269 2.446653 10.650672 2.828978 11.527486 1.412449 11.263420 0.000000 11.092070 4.623893 10.463360 2.802266 13.607820 1.794668 14.102301 4.110733 15.153484 2.786660 9.325074 3.733901 8.723310 4.547681 10.650687 2.446653 11.527516 2.828978 11.263419 1.412448 12.643593 0.000000 2.802268 10.464843 4.623894 11.091344 4.110731 14.101866 1.794669 13.609138 2.786660 15.153946 3.733890 9.325396 4.547926 8.723518 2.446654 10.651053 1.412449 11.264275 2.828978 11.527436 2.455416 12.880236 0.000000 10.464868 2.802269 11.091290 4.623894 14.101827 4.110730 13.609155 1.794669 15.153935 2.786660 9.325377 3.733888 8.723489 4.547957 10.651036 2.446654 11.264275 1.412449 11.527406 2.828978 12.880210 2.455416 12.644433 0.000000 4.114429 11.377770 4.114429 11.376679 2.791281 14.483671 2.791282 14.484550 1.795145 15.800935 4.232550 9.923660 4.998508 9.342743 2.822822 11.267225 2.446773 12.016154 2.446774 12.015690 1.416476 13.393275 1.416476 13.393694 0.000000 11.377808 4.114429 11.376641 4.114429 14.483646 2.791281 14.484577 2.791282 15.800935 1.795146 9.923659 4.232551 9.342749 4.998510 11.267224 2.822822 12.016168 2.446773 12.015675 2.446774 13.393262 1.416477 13.393707 1.416475 14.031519 0.000000 3.546541 6.535844 3.546363 6.535331 5.981269 9.524834 5.981381 9.525200 6.875316 10.702504 1.435246 4.822347 1.242233 4.432865 2.440709 6.154923 3.315040 6.950026 3.314952 6.949806 4.592904 8.319657 4.592968 8.319842 5.112417 8.925704 0.000000 6.535948 3.546609 6.535227 3.546292 9.524765 5.981222 9.525269 5.981425 10.702503 6.875316 4.822347 1.435244 4.432869 1.242233 6.154922 2.440708 6.950067 3.315074 6.949764 3.314916 8.319622 4.592877 8.319877 4.592994 8.925703 5.112417 3.837505 0.000000 4.421255 5.414065 4.420829 5.413489 7.215979 8.245605 7.216247 8.246001 8.258182 9.336988 2.361771 3.646968 2.454917 2.954693 3.686904 4.879573 4.544690 5.674677 4.544504 5.674426 5.901191 7.003593 5.901335 7.003799 6.472987 7.580818 1.480432 2.469442 0.000000 5.414119 4.421222 5.413437 4.420862 8.245574 7.215998 8.246032 7.216229 9.336987 8.258185 3.646968 2.361772 2.954695 2.454916 4.879573 3.686906 5.674697 4.544679 5.674405 4.544519 7.003577 5.901202 7.003814 5.901327 7.580817 6.472989 2.469441 1.480433 1.361321 0.000000 4.573396 5.648131 4.573131 5.647403 7.428464 8.296707 7.428628 8.297228 8.495339 9.336142 2.471265 4.090063 3.378074 2.702384 3.882867 5.126819 4.745846 5.855825 4.745732 5.855504 6.120150 7.097562 6.120239 7.097831 6.701548 7.642972 2.214422 2.709907 1.094898 2.147519 0.000000 5.648153 4.573329 5.647386 4.573204 8.296701 7.428510 8.297238 7.428588 9.336142 8.495344 4.090064 2.471268 2.702387 3.378074 5.126820 3.882871 5.855832 4.745820 5.855499 4.745765 7.097560 6.120177 7.097836 6.120220 7.642973 6.701552 2.709907 2.214423 2.147519 1.094898 3.125393 0.000000 C16H2Cl10O4 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 0 610.6988000000001 AuxInfo=1/0/N:29,30,27,28,25,26,21,23,22,24,19,17,20,18,15,16,9,10,5,7,6,8,3,1,4,2,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:32ClClClClClClClClClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;;s11;s12;s1s15;s2s16;s3s15;s4s16;s5s19;s6s20;s7s17;s8s18;s9s21s23;s10s22s24;s11s13;s12s14;s27;s28s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2064680 0.0249404 0.0225647 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= 25200 NPrTT= 119942 LenC2= 14600 LenP2D= 41306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 2.09D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 311 311 311 311 311 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -5510.01339069816 -5509.79587152776 0.217519170395 -5510.16379670903 -0.367925181266 -5510.09882227343 0.064974435598 -5510.33866021380 -0.239837940364 -5510.34275516278 -0.004094948983 -5510.34418752245 -0.001432359672 -5510.34453367738 -0.000346154926 -5510.34455212435 -0.000018446975 -5510.34455600910 -0.000003884752 -5510.34511467673 -0.000558667625 -5510.34512009436 -0.000005417629 -5510.34511971735 0.000000377011 -5510.34512013301 -0.000000415661 -5510.34512015822 -0.000000025208 -5510.34512016013 -0.000000001910 -5510.34512016033 -0.000000000200 -5510.34512016016 0.000000000162 -5510.34512016034 -0.000000000180 -5510.34512016 19 5.493465356624e+03 -2.171326921422e+04 6.380021329024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 466198 IEndB= 466198 NGot= 402653184 MDV= 402351467 LenX= 402351467 LenY= 402203570 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 470000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.55D-14 1.01D-09 XBig12= 8.31D+02 1.17D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.55D-14 1.01D-09 XBig12= 2.01D+02 3.53D+00. 96 vectors produced by pass 2 Test12= 3.55D-14 1.01D-09 XBig12= 1.77D+00 2.04D-01. 96 vectors produced by pass 3 Test12= 3.55D-14 1.01D-09 XBig12= 6.90D-03 9.89D-03. 96 vectors produced by pass 4 Test12= 3.55D-14 1.01D-09 XBig12= 4.88D-06 2.12D-04. 58 vectors produced by pass 5 Test12= 3.55D-14 1.01D-09 XBig12= 1.42D-09 3.09D-06. 3 vectors produced by pass 6 Test12= 3.55D-14 1.01D-09 XBig12= 5.00D-13 7.76D-08. 3 vectors produced by pass 7 Test12= 3.55D-14 1.01D-09 XBig12= 2.10D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.18D-15 Solved reduced A of dimension 544 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.690 -0.001 329.423 25.882 0.000 131.265 720.300 -0.002 652.990 66.710 -0.001 265.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5352.600S 2018-04-11T19:22:11.000+02:00 -100.74735 -100.74735 -100.74735 -100.74735 -100.74476 -100.74476 -100.74476 -100.74476 -100.74473 -100.74473 -18.85927 -18.85927 -18.81031 -18.81031 -10.07946 -10.07945 -10.03262 -10.03262 -10.02485 -10.02485 -10.02396 -10.02396 -10.02390 -10.02389 -10.02241 -10.02240 -10.02239 -10.02239 -9.97823 -9.97773 -9.22605 -9.22605 -9.22604 -9.22604 -9.22357 -9.22357 -9.22356 -9.22356 -9.22350 -9.22350 -7.05264 -7.05264 -7.05264 -7.05264 -7.05021 -7.05021 -7.05021 -7.05021 -7.05018 -7.05018 -7.03785 -7.03785 -7.03785 -7.03785 -7.03704 -7.03704 -7.03704 -7.03704 -7.03539 -7.03539 -7.03539 -7.03539 -7.03537 -7.03537 -7.03443 -7.03443 -7.03443 -7.03443 -7.03439 -7.03439 -1.06153 -1.06106 -0.99155 -0.99137 -0.89356 -0.89355 -0.85469 -0.85469 -0.83934 -0.83910 -0.81391 -0.81391 -0.80196 -0.80142 -0.79030 -0.78300 -0.78001 -0.72827 -0.71308 -0.69731 -0.69731 -0.67520 -0.63505 -0.59585 -0.59385 -0.59384 -0.56664 -0.54345 -0.52599 -0.52588 -0.51972 -0.48706 -0.48554 -0.47322 -0.46035 -0.45427 -0.44732 -0.44479 -0.43949 -0.43947 -0.43852 -0.43091 -0.43005 -0.42867 -0.41724 -0.41474 -0.40216 -0.40014 -0.39954 -0.39130 -0.38115 -0.37218 -0.37212 -0.34938 -0.34923 -0.32542 -0.32542 -0.32245 -0.32193 -0.32137 -0.32120 -0.31694 -0.31611 -0.31609 -0.31494 -0.30713 -0.30690 -0.30044 -0.29925 -0.29914 -0.29656 -0.29603 -0.28159 -0.28031 -0.28026 -0.27824 -0.25396 -0.25349 -0.25092 -0.25092 -0.16410 -0.11427 -0.11377 -0.09773 -0.09670 -0.09574 -0.09572 -0.06655 -0.05771 -0.05680 -0.04364 -0.04309 -0.01506 -0.01437 -0.00187 0.00877 0.00898 0.02890 0.03475 0.05232 0.06565 0.09195 0.09298 0.13208 0.14335 0.14620 0.16739 0.16824 0.18050 0.18417 0.19830 0.19846 0.20261 0.20558 0.21384 0.21877 0.23436 0.23704 0.23924 0.25702 0.26617 0.27164 0.28503 0.30329 0.30389 0.30443 0.30868 0.31048 0.31076 0.31411 0.31599 0.32167 0.32211 0.32244 0.32534 0.33057 0.33123 0.33211 0.33647 0.34745 0.34803 0.34891 0.36892 0.36946 0.37303 0.37313 0.38460 0.39112 0.40695 0.41635 0.43077 0.43699 0.44283 0.44790 0.45307 0.46116 0.46535 0.46657 0.47136 0.48281 0.48328 0.48520 0.48822 0.50626 0.51016 0.52776 0.53094 0.54824 0.54855 0.55084 0.58176 0.58202 0.58762 0.60048 0.60702 0.60724 0.61945 0.62058 0.62563 0.63717 0.63901 0.64763 0.64803 0.65133 0.65484 0.65696 0.65719 0.69148 0.69309 0.69489 0.69831 0.69859 0.70090 0.70629 0.70863 0.72094 0.73276 0.76167 0.76288 0.76516 0.76537 0.76978 0.77679 0.78424 0.78463 0.79062 0.81422 0.82436 0.84567 0.85207 0.85784 0.88003 0.88413 0.91486 0.92115 0.92291 0.92729 0.92989 0.93947 0.93990 0.94116 0.96312 0.98393 0.98529 0.99278 0.99493 1.05101 1.05953 1.10134 1.12156 1.12231 1.14344 1.16768 1.17939 1.19877 1.19949 1.26462 1.26879 1.29028 1.36806 1.64447 1.66878 1.72303 1.72432 5.79847 5.79889 5.80823 5.80895 5.82823 5.82850 5.82887 5.83061 5.83808 5.83809 5.84942 5.85151 5.85452 5.85481 5.86106 5.86222 5.87162 5.87192 5.87269 5.87282 5.87892 5.87971 5.88726 5.88790 5.89148 5.89157 5.92077 5.92504 5.98035 5.98119 8.59625 8.61139 8.78486 8.78521 8.84233 8.84391 8.89899 8.89931 8.93533 8.93595 22.17114 22.19089 22.25708 22.38554 22.48697 22.48755 22.48832 22.48906 22.50537 22.59521 22.59588 22.60644 22.60795 22.66283 22.73782 22.73910 41.48939 41.49300 41.50806 41.51106 217.47545 217.49172 217.68981 217.69016 217.75549 217.75700 217.81971 217.82001 217.85062 217.85125 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C C H H 0.063671 0.063671 0.063668 0.063667 0.068530 0.068530 0.068528 0.068529 0.074431 0.074430 -0.289249 -0.289248 -0.172252 -0.172254 0.737790 0.737791 -0.311665 -0.311675 -0.311662 -0.311650 -0.087355 -0.087359 -0.087349 -0.087346 -0.117500 -0.117500 0.232803 0.232804 -0.224936 -0.224937 0.292546 0.292546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C C 0.063671 0.063671 0.063668 0.063667 0.068530 0.068530 0.068528 0.068529 0.074431 0.074430 -0.289249 -0.289248 -0.172252 -0.172254 0.737790 0.737791 -0.311665 -0.311675 -0.311662 -0.311650 -0.087355 -0.087359 -0.087349 -0.087346 -0.117500 -0.117500 0.232803 0.232804 0.067610 0.067609 0.00000 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