Gaussian 09 GINC-KIMIK2021 CBGUSER 000230955 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.5075999999998 0 1 AuxInfo=1/0/N:12,14,13,9,8,18,16,7,6,19,17,15,11,10,3,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s4s5s6;s4;s7;s8;s9s13;s1s11;s11;s2s16;s15;s3s17s18;s8;s9;s12;s12;s12;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4473.inp" -scrdir="/scratch/" chk=000230955.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 000230955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 12 13 13 14 15 16 16 17 18 18 15 17 19 10 11 10 7 8 10 9 12 13 20 14 21 15 16 22 23 24 14 25 26 18 17 27 19 19 28 1.7102 1.7117 1.7105 1.4142 1.3797 1.203 1.4146 1.4103 1.4704 1.4068 1.4874 1.3907 1.0971 1.3931 1.0895 1.4149 1.3969 1.1044 1.0967 1.1044 1.4024 1.0887 1.0915 1.3924 1.3978 1.0981 1.4005 1.4008 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 6 6 9 6 6 13 7 7 14 4 4 5 4 4 15 7 7 7 22 22 23 8 8 14 9 9 13 1 1 11 11 11 17 2 2 16 15 15 19 3 3 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 8 10 10 9 12 12 13 20 20 14 21 21 5 6 6 15 16 16 22 23 24 23 24 24 14 25 25 13 26 26 11 18 18 17 27 27 16 19 19 19 28 28 17 18 18 124.5797 119.9964 119.8289 120.1747 118.7634 121.3214 119.9152 120.4098 119.2743 120.3159 120.7206 119.4852 119.7942 120.8454 107.8076 131.3469 112.6154 126.4527 120.9319 111.5563 113.5321 111.5561 107.3805 104.9511 107.38 119.7011 120.2093 120.0896 120.4087 119.8802 119.7111 119.5517 120.1761 120.2722 118.2331 121.0896 120.6773 119.2007 119.6803 121.119 118.898 120.6131 120.489 120.0856 119.3686 120.5458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 6 9 9 9 6 6 20 20 7 7 21 21 4 4 16 16 4 4 15 15 8 8 25 25 1 1 11 11 11 11 27 27 2 2 16 16 15 15 28 28 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 5 6 15 16 9 12 9 12 13 20 13 20 4 5 4 5 14 21 14 21 22 23 24 22 23 24 14 25 14 25 13 26 13 26 1 18 1 18 17 27 17 27 9 26 9 26 19 28 19 28 2 19 2 19 3 18 3 18 3 17 3 17 -0.0192 179.981 -179.9029 0.1126 0.0004 179.9993 179.9976 -0.0034 0.0001 179.9996 -179.9971 0.0023 179.9353 -0.0644 -0.0675 179.9328 -0.0005 179.9998 -179.9995 0.0009 58.4889 179.9788 -58.5321 -121.5122 -0.0223 121.4668 -0.0005 179.9992 -179.9999 -0.0003 0.0002 -179.9994 179.9998 0.0003 0.0133 -179.9856 179.9988 -0.0001 179.9852 -0.0183 0.0018 179.9984 0.0003 179.9999 -179.9993 0.0002 179.9996 -0.0001 -0.0015 179.9988 179.9983 -0.0019 0.0017 -179.9985 -0.0003 -179.9998 179.9999 0.0004 -179.9981 0.0014 0.0016 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51783 LenC2= 8618 LenP2D= 26980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.01043 0.01502 0.01528 0.01550 0.01714 0.01933 0.01983 0.02022 0.02048 0.02052 0.02070 0.02080 0.02088 0.02097 0.02100 0.02117 0.02119 0.02130 0.02130 0.02143 0.02156 0.06189 0.07278 0.07290 0.14664 0.15675 0.15966 0.16000 0.16001 0.16004 0.16012 0.16016 0.16133 0.17602 0.21969 0.22492 0.23572 0.24031 0.24674 0.24793 0.24982 0.25000 0.25002 0.25411 0.26380 0.26804 0.29025 0.33181 0.33206 0.33641 0.33895 0.33976 0.34018 0.34349 0.34558 0.34646 0.34857 0.34940 0.35831 0.36830 0.39499 0.40785 0.41301 0.41701 0.42576 0.43653 0.44686 0.44887 0.45875 0.46249 0.46638 0.46866 0.47562 0.50031 0.52734 0.70032 0.98713 RFO step: Lambda=-5.63220463D-08. 1 2 3 0.00174224 0.00000122 0.00000000 0.00000080 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.42238 3.41620 3.41342 2.70743 2.65285 2.36414 2.71504 2.69419 2.80585 2.68059 2.86615 2.65640 2.06459 2.66679 2.07091 2.68370 2.67657 2.08665 2.08486 2.08673 2.67252 2.06881 2.07067 2.65236 2.66242 2.05957 2.66387 2.66576 2.06489 2.19123 2.09890 2.09752 2.08677 2.05005 2.16158 2.07156 2.10908 2.07188 2.10222 2.13046 2.06754 2.08518 2.13527 1.91912 2.22879 2.00619 2.20034 2.07665 1.94982 1.92402 1.94960 1.89847 1.84045 1.89877 2.08429 2.09567 2.10323 2.09359 2.09107 2.09852 2.09476 2.07281 2.11562 2.08749 2.09197 2.10372 2.05915 2.11254 2.11150 2.08570 2.10018 2.09731 2.12576 2.06802 2.08941 -0.00127 3.14110 3.12564 -0.01842 -0.00038 3.13995 3.14129 -0.00155 0.00109 -3.14027 -3.14059 0.00124 3.12512 -0.01564 -0.01639 3.12604 -0.00053 3.14096 -3.14094 0.00055 1.03612 -3.13402 -1.02074 -2.10674 0.00630 2.11958 -0.00087 3.14083 3.14049 -0.00100 0.00076 -3.14096 -3.14073 0.00074 -0.00317 3.13886 3.14071 -0.00045 -3.13855 0.00401 0.00049 -3.14014 -0.00004 -3.14151 3.14144 -0.00003 -3.14110 0.00028 0.00006 3.14145 3.14137 -0.00014 -0.00119 3.14048 -0.00002 3.14142 3.14149 -0.00025 -3.14144 0.00029 0.00036 -3.14109 -0.00008 0.00001 0.00004 0.00007 0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00004 0.00000 -0.00006 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00010 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00007 -0.00064 -0.00076 -0.00001 -0.00006 -0.00004 -0.00009 0.00004 0.00008 0.00007 0.00011 -0.00047 -0.00058 -0.00050 -0.00060 -0.00003 -0.00003 0.00001 0.00001 0.00047 0.00046 0.00048 0.00043 0.00041 0.00044 -0.00002 -0.00002 -0.00006 -0.00006 0.00005 0.00003 0.00005 0.00003 -0.00011 -0.00012 0.00000 -0.00001 0.00014 0.00023 0.00002 0.00010 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00009 -0.00010 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00021 0.00001 0.00008 0.00019 0.00010 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00005 0.00001 -0.00003 0.00000 -0.00006 0.00006 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00009 0.00003 0.00007 -0.00003 0.00000 0.00003 -0.00005 -0.00004 0.00004 -0.00002 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00008 0.00001 0.00005 -0.00006 0.00008 -0.00006 -0.00002 0.00004 0.00001 -0.00005 -0.00008 0.00005 0.00002 0.00021 0.00002 -0.00091 -0.00120 -0.00010 0.00001 -0.00025 -0.00014 0.00010 0.00005 0.00026 0.00020 0.00002 -0.00018 -0.00013 -0.00034 0.00004 0.00002 -0.00006 -0.00008 0.00073 0.00065 0.00070 0.00084 0.00076 0.00081 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00004 0.00003 0.00006 -0.00016 -0.00023 0.00011 0.00004 0.00026 0.00039 -0.00005 0.00008 0.00000 -0.00003 0.00000 -0.00003 -0.00007 -0.00005 0.00000 0.00002 -0.00005 0.00001 -0.00019 -0.00012 0.00005 0.00010 -0.00003 0.00003 0.00002 -0.00004 0.00000 -0.00006 -0.00020 -0.00001 0.00005 0.00010 0.00007 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00007 0.00002 -0.00007 0.00001 -0.00008 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00010 0.00002 0.00008 -0.00005 0.00000 0.00005 -0.00009 0.00000 0.00005 -0.00003 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00006 -0.00002 0.00007 -0.00004 0.00006 -0.00005 -0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00004 0.00003 0.00024 -0.00006 -0.00155 -0.00196 -0.00011 -0.00004 -0.00029 -0.00023 0.00014 0.00013 0.00032 0.00031 -0.00045 -0.00076 -0.00063 -0.00094 0.00001 -0.00001 -0.00005 -0.00007 0.00121 0.00111 0.00118 0.00127 0.00117 0.00124 -0.00007 -0.00007 -0.00006 -0.00006 0.00006 0.00007 0.00008 0.00009 -0.00027 -0.00035 0.00011 0.00004 0.00040 0.00062 -0.00003 0.00018 -0.00003 -0.00004 -0.00003 -0.00004 -0.00008 -0.00005 -0.00001 0.00002 -0.00006 -0.00001 -0.00028 -0.00022 0.00006 0.00010 0.00000 0.00004 0.00001 -0.00003 -0.00002 -0.00006 3.42217 3.41620 3.41347 2.70753 2.65292 2.36414 2.71504 2.69414 2.80580 2.68060 2.86612 2.65639 2.06459 2.66677 2.07091 2.68372 2.67653 2.08667 2.08484 2.08669 2.67251 2.06880 2.07065 2.65236 2.66240 2.05957 2.66383 2.66569 2.06491 2.19117 2.09891 2.09744 2.08683 2.05004 2.16159 2.07155 2.10908 2.07190 2.10221 2.13046 2.06757 2.08516 2.13517 1.91914 2.22887 2.00615 2.20034 2.07670 1.94972 1.92402 1.94965 1.89844 1.84050 1.89880 2.08429 2.09565 2.10324 2.09359 2.09106 2.09853 2.09475 2.07288 2.11556 2.08747 2.09204 2.10368 2.05921 2.11248 2.11150 2.08571 2.10020 2.09728 2.12569 2.06806 2.08944 -0.00104 3.14104 3.12409 -0.02039 -0.00049 3.13991 3.14100 -0.00178 0.00123 -3.14014 -3.14026 0.00155 3.12467 -0.01640 -0.01702 3.12510 -0.00053 3.14094 -3.14099 0.00048 1.03733 -3.13291 -1.01956 -2.10547 0.00747 2.12082 -0.00094 3.14076 3.14043 -0.00106 0.00082 -3.14089 -3.14064 0.00083 -0.00344 3.13851 3.14082 -0.00042 -3.13814 0.00463 0.00046 -3.13996 -0.00007 -3.14155 3.14141 -0.00006 -3.14118 0.00023 0.00006 3.14146 3.14131 -0.00015 -0.00147 3.14026 0.00003 3.14152 3.14149 -0.00021 -3.14144 0.00026 0.00034 -3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.008354 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.215809e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 12 13 13 14 15 16 16 17 18 18 15 17 19 10 11 10 7 8 10 9 12 13 20 14 21 15 16 22 23 24 14 25 26 18 17 27 19 19 28 1.811 1.8078 1.8063 1.4327 1.4038 1.251 1.4367 1.4257 1.4848 1.4185 1.5167 1.4057 1.0925 1.4112 1.0959 1.4202 1.4164 1.1042 1.1033 1.1042 1.4142 1.0948 1.0957 1.4036 1.4089 1.0899 1.4097 1.4107 1.0927 -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|-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 10 7 7 8 6 6 9 6 6 13 7 7 14 4 4 5 4 4 15 7 7 7 22 22 23 8 8 14 9 9 13 1 1 11 11 11 17 2 2 16 15 15 19 3 3 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 8 10 10 9 12 12 13 20 20 14 21 21 5 6 6 15 16 16 22 23 24 23 24 24 14 25 25 13 26 26 11 18 18 17 27 27 16 19 19 19 28 28 17 18 18 125.5485 120.2579 120.1789 119.5632 117.4591 123.8493 118.6916 120.8416 118.7101 120.4482 122.0666 118.4615 119.4719 122.3419 109.9576 127.7005 114.9463 126.0704 118.9832 111.7162 110.2384 111.7039 108.7741 105.4501 108.7913 119.4209 120.0729 120.5062 119.9538 119.8097 120.2364 120.0206 118.763 121.2163 119.6043 119.8612 120.5345 117.9804 121.0394 120.9802 119.5017 120.3312 120.1671 121.7968 118.4889 119.7143 -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 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 11 11 10 10 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 6 9 9 9 6 6 20 20 7 7 21 21 4 4 16 16 4 4 15 15 8 8 25 25 1 1 11 11 11 11 27 27 2 2 16 16 15 15 28 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 5 6 15 16 9 12 9 12 13 20 13 20 4 5 4 5 14 21 14 21 22 23 24 22 23 24 14 25 14 25 13 26 13 26 1 18 1 18 17 27 17 27 9 26 9 26 19 28 19 28 2 19 2 19 3 18 3 18 3 17 3 -0.073 179.9718 179.0859 -1.0556 -0.022 179.9061 179.9829 -0.0891 0.0625 -179.9244 -179.9423 0.0708 179.056 -0.8961 -0.9392 179.1087 -0.0305 179.9635 -179.9624 0.0316 59.3656 -179.5661 -58.4842 -120.7072 0.3611 121.443 -0.0498 179.9563 179.9369 -0.0571 0.0434 -179.9636 -179.9505 0.0426 -0.1815 179.8434 179.9492 -0.0259 -179.8255 0.2297 0.0279 -179.9169 -0.0025 -179.9955 179.9914 -0.0016 -179.9718 0.0161 0.0036 179.9916 179.9873 -0.0082 -0.0683 179.9363 -0.0013 179.9903 179.994 -0.0144 -179.9915 0.0166 0.0205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.5075999999998 AuxInfo=1/0/N:12,14,13,9,8,18,16,7,6,19,17,15,11,10,3,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s4s5s6;s4;s7;s8;s9s13;s1s11;s11;s2s16;s15;s3s17s18;s8;s9;s12;s12;s12;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207325 0.000000 5.377534 3.105578 0.000000 2.797162 5.165380 5.864056 0.000000 5.054243 4.935714 6.762263 2.278562 0.000000 4.588888 7.015664 8.153370 2.331067 2.438575 0.000000 6.000321 7.892334 9.358617 3.662945 2.986405 1.414553 0.000000 3.967828 7.740629 8.372810 2.614875 3.653683 1.410321 2.446368 0.000000 6.725598 9.265131 10.577739 4.753284 4.385422 2.427969 1.406762 2.796585 0.000000 4.173163 5.549933 6.863343 1.414180 1.203047 1.470409 2.496451 2.497158 3.776593 0.000000 2.704391 3.974820 4.493166 1.379738 2.815971 3.665695 4.925118 3.967757 6.093328 2.473539 0.000000 6.954501 7.611817 9.529776 4.312086 2.777384 2.530021 1.487446 3.818271 2.505712 2.919187 5.345547 0.000000 5.010589 9.126632 9.713353 4.004312 4.855885 2.430769 2.821584 1.390701 2.425933 3.774281 5.348815 4.308935 0.000000 6.313945 9.809553 10.735093 4.888625 5.146173 2.799426 2.433518 2.415235 1.393103 4.269830 6.268230 3.790191 1.402380 0.000000 1.710239 4.497202 3.978209 2.325286 4.202536 4.612925 5.979610 4.511862 6.997083 3.679203 1.414883 6.598078 5.797259 6.921834 0.000000 4.009225 2.686747 4.005984 2.479009 2.756465 4.436833 5.479689 5.061318 6.788978 3.012638 1.396937 5.528090 6.450224 7.198591 2.446476 0.000000 4.495598 1.711736 2.699851 3.710053 4.117790 5.806593 6.876796 6.324883 8.178423 4.402404 2.398500 6.895166 7.714253 8.540066 2.785524 1.397823 0.000000 2.694039 4.002140 2.690461 3.624952 5.202592 5.948780 7.284369 5.904153 8.354737 4.890516 2.434560 7.779565 7.185396 8.313100 1.392433 2.834876 2.432666 0.000000 3.986939 2.695464 1.710546 4.154345 5.158203 6.444324 7.663621 6.680821 8.869894 5.172460 2.782643 7.899234 8.033605 9.030815 2.405494 2.436969 1.400502 1.400827 0.000000 2.903654 7.340947 7.607776 2.210855 3.904656 2.169265 3.435825 1.097067 3.893624 2.704177 3.401139 4.696879 2.162832 3.413793 3.655314 4.666252 5.799329 5.036010 5.955126 0.000000 7.808412 10.015213 11.511101 5.745052 5.081708 3.416546 2.162106 3.886046 1.089488 4.654998 7.053427 2.706377 3.411162 2.153146 8.023846 7.640835 9.038261 9.365326 9.811074 4.983097 0.000000 6.946990 7.102516 9.136948 4.248243 2.499317 2.850824 2.153931 4.181470 3.253333 2.879066 5.132778 1.104427 4.829702 4.452264 6.433017 5.165261 6.487679 7.536138 7.550695 4.940186 3.490975 0.000000 7.986533 8.587934 10.603300 5.390781 3.841473 3.461282 2.172071 4.618207 2.635586 4.008714 6.442184 1.096707 4.843918 4.026634 7.687638 6.597857 7.952203 8.876071 8.983963 5.585459 2.370793 1.773741 0.000000 6.947428 7.102415 9.137205 4.248184 2.500858 2.851093 2.153916 4.181639 3.253059 2.879681 5.132899 1.104412 4.829676 4.452054 6.433331 5.165207 6.487724 7.536471 7.550916 4.940458 3.490540 1.751816 1.773723 0.000000 5.021870 9.785216 10.066348 4.620063 5.790292 3.418867 3.910320 2.154789 3.411000 4.650255 5.882724 5.397635 1.088748 2.164027 6.091517 7.099071 8.280427 7.444547 8.433895 2.492286 4.307332 5.899147 5.911126 5.899122 0.000000 7.172253 10.899594 11.768510 5.945006 6.223956 3.890881 3.420350 3.402596 2.155693 5.361284 7.322256 4.660493 2.162219 1.091456 7.908153 8.282157 9.616012 9.300387 10.070002 4.313636 2.478206 5.350891 4.702616 5.350594 2.489188 0.000000 4.881875 2.846770 4.873778 2.788903 2.096005 4.238103 5.046599 5.138404 6.425148 2.769827 2.177486 4.828034 6.488569 7.036175 3.447113 1.098091 2.173929 3.932960 3.433153 4.974552 7.169642 4.400565 5.851305 4.400267 7.268816 8.127366 0.000000 2.859898 4.866283 2.847843 4.489775 6.236240 6.766213 8.141845 6.539781 9.127088 5.827897 3.430448 8.741448 7.736593 8.952086 2.164583 3.928383 3.425053 1.093515 2.170829 5.575439 10.167690 8.528579 9.834757 8.528995 7.856445 9.888237 5.026461 0.000000 0.5983485 0.1409093 0.1141304 -10.05062 -9.99777 -9.97992 -9.97957 -9.97954 -9.94030 -9.93613 -9.93367 -9.93214 -9.92297 -9.91942 -9.91619 -9.91609 -9.89249 -9.20606 -9.20252 -9.20074 -7.03164 -7.02807 -7.02631 -7.01788 -7.01707 -7.01434 -7.01350 -7.01261 -7.01168 -1.05589 -0.98431 -0.87125 -0.84206 -0.81399 -0.80817 -0.77303 -0.72875 -0.71940 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0.68443 0.68969 0.70438 0.71405 0.71709 0.72515 0.74301 0.75135 0.76532 0.80117 0.81705 0.84435 0.86025 0.88640 0.89563 0.91611 0.93341 0.94035 0.96560 0.97298 0.99177 1.01255 1.01938 1.02868 1.06034 1.08039 1.08649 1.09330 1.12155 1.13206 1.16662 1.19006 1.21537 1.23594 1.24740 1.32889 1.33855 1.36697 1.43193 1.47943 1.70543 1.76650 5.83958 5.84953 5.85993 5.87929 5.88179 5.89236 5.90965 5.93329 5.95241 8.76251 8.90313 8.95983 22.22557 22.29066 22.48305 22.49797 22.56355 22.56623 22.59048 22.63549 22.63971 22.67260 22.68007 22.69928 22.77197 22.79194 41.51691 41.55354 217.66716 217.82655 217.89039 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 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0.04059 -0.31931 -0.20932 0.09865 -0.08170 -0.00733 -0.00420 0.00771 -0.18294 0.00462 -0.07217 -0.00411 0.00487 0.02667 0.02214 -0.02649 0.11075 -0.03348 -0.03714 0.02541 -0.06774 -0.04144 -0.01567 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22404 0.97452 1.00935 1.09163 0.91878 1.79812 1.80225 1.78852 0.22695 0.22746 0.22789 0.87251 0.91620 0.74946 0.81850 0.95089 0.62061 0.74382 1.22404 0.97454 1.00950 1.09173 0.91749 1.79828 1.80212 1.78848 0.22702 0.22747 0.22793 0.87430 0.91458 0.74851 0.80998 0.94963 0.62126 0.74382 1.22404 0.97448 1.00963 1.09120 0.91789 1.78258 1.80231 1.80403 0.22831 0.22745 0.22664 0.67450 0.91707 0.94661 0.50086 0.95234 0.92773 1.13224 0.85938 0.94111 0.88550 1.01110 1.24527 1.21526 0.19094 0.47158 0.35738 1.13242 0.85921 0.97011 0.84754 1.29298 1.02149 1.10841 0.39002 0.36906 0.21569 1.17426 0.81381 0.74764 0.48604 0.88640 0.82669 0.93126 -0.02396 0.23813 -0.13263 1.17440 0.81384 0.76287 0.37579 0.92771 0.73288 0.92256 -0.13810 0.18470 -0.13430 1.17438 0.81391 0.75698 0.55841 0.96238 0.72768 0.92483 0.07834 0.21445 0.09736 1.17436 0.81403 0.75374 0.53126 0.93047 0.77062 0.93024 0.14142 0.24469 0.13464 1.17455 0.81367 0.80562 0.22200 0.89945 0.75262 0.83013 0.07614 0.15719 0.09923 1.17434 0.81398 0.77309 0.21515 0.76124 0.85376 0.95622 -0.05820 0.18569 -0.26013 1.17414 0.81427 0.72350 0.73364 0.94843 0.93224 0.87401 0.22338 0.23716 0.14181 1.17436 0.81411 0.75377 0.52137 0.91941 0.76477 0.94540 -0.04577 0.24189 0.15182 1.17442 0.81409 0.76120 0.51068 0.94689 0.73350 0.92859 0.11994 0.22826 -0.00834 1.17429 0.81388 0.74048 0.70742 0.92261 0.86484 0.83526 0.13401 0.25994 0.00946 1.17429 0.81403 0.74874 0.52487 0.90741 0.78970 0.95307 -0.08868 0.22351 0.17860 1.17430 0.81388 0.74165 0.65470 0.92334 0.85677 0.83744 -0.00727 0.24615 -0.10805 1.17432 0.81404 0.75040 0.49544 0.90782 0.79317 0.93608 -0.00160 0.20852 0.10517 1.17429 0.81393 0.74451 0.63059 0.80741 0.86572 0.94717 -0.05104 0.24447 -0.02494 0.50831 0.20499 0.51838 0.23578 0.50505 0.24775 0.51487 0.25909 0.50507 0.24784 0.51792 0.24193 0.51762 0.24632 0.49582 0.17286 0.50722 0.21389 -3.4178 0.0692 1.0641 3.5803 -120.2524 -132.2918 -125.7629 0.7028 4.2248 0.6044 5.8500 -6.1894 0.3394 0.7028 4.2248 0.6044 -350.6969 15.6319 -12.9844 -64.4536 5.4981 12.7196 -88.3252 7.2859 -13.4794 -2.2688 -8911.2225 -166.1621 -2063.0926 -12.2643 90.3726 -32.8202 -93.6006 21.0910 -85.1759 -1650.2508 -1763.9126 -388.8963 -11.0011 16.7921 -10.1432 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 0 306.5075999999998 AuxInfo=1/0/N:12,14,13,9,8,18,16,7,6,19,17,15,11,10,3,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s4s5s6;s4;s7;s8;s9s13;s1s11;s11;s2s16;s15;s3s17s18;s8;s9;s12;s12;s12;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.419124 0.000000 5.527652 3.293583 0.000000 2.933232 5.277618 6.037220 0.000000 5.264649 5.024882 6.984442 2.352772 0.000000 4.787517 7.131544 8.377676 2.389446 2.457970 0.000000 6.221975 7.984545 9.585489 3.737584 2.982826 1.436739 0.000000 4.170288 7.898564 8.622211 2.679432 3.700558 1.425702 2.482168 0.000000 6.938468 9.371000 10.812766 4.824253 4.392931 2.440476 1.418509 2.809370 0.000000 4.326589 5.647646 7.053032 1.432712 1.251046 1.484791 2.532510 2.515171 3.809585 0.000000 2.805403 4.091413 4.640330 1.403828 2.919404 3.746232 5.018434 4.058420 6.186243 2.522317 0.000000 7.226754 7.719931 9.794860 4.443796 2.817354 2.606181 1.516703 3.899405 2.525543 3.028060 5.494998 0.000000 5.217026 9.297300 9.979442 4.083339 4.910268 2.462422 2.870526 1.405706 2.446338 3.811863 5.453622 4.385949 0.000000 6.532683 9.960320 10.999565 4.975098 5.187039 2.831331 2.475725 2.434991 1.411206 4.315934 6.378876 3.843012 1.414239 0.000000 1.811043 4.608087 4.083297 2.381028 4.317568 4.734768 6.114003 4.658938 7.136652 3.749685 1.420155 6.775241 5.961393 7.087035 0.000000 4.117667 2.764590 4.129412 2.513617 2.855237 4.516782 5.565576 5.155395 6.879446 3.070874 1.416382 5.667118 6.559473 7.310518 2.443833 0.000000 4.611545 1.807777 2.816590 3.769003 4.217961 5.904928 6.974444 6.447462 8.283906 4.474322 2.441872 7.035029 7.852089 8.674365 2.800580 1.408894 0.000000 2.774196 4.116243 2.771915 3.690876 5.321458 6.076286 7.420517 6.061794 8.499170 4.969419 2.460277 7.954977 7.362498 8.488009 1.403567 2.834158 2.438944 0.000000 4.092101 2.807702 1.806304 4.232975 5.281105 6.572256 7.793761 6.837513 9.008626 5.262745 2.834301 8.068248 8.207596 9.200818 2.431053 2.452904 1.409659 1.410660 0.000000 3.108407 7.515850 7.862775 2.258077 3.954562 2.173191 3.462588 1.092533 3.901785 2.703722 3.483595 4.775424 2.173978 3.430607 3.808136 4.753740 5.925033 5.203215 6.119598 0.000000 8.026973 10.106344 11.743292 5.819724 5.081949 3.433227 2.166746 3.905226 1.095881 4.693504 7.148929 2.694053 3.436109 2.171224 8.164413 7.731675 9.140511 9.508936 9.946826 4.997661 0.000000 7.258559 7.222826 9.431202 4.411345 2.564176 2.942328 2.181518 4.281367 3.270653 3.017267 5.316447 1.104209 4.918838 4.508561 6.643796 5.332308 6.653684 7.744833 7.749542 5.044125 3.471983 0.000000 8.232793 8.733841 10.888681 5.510128 3.905451 3.499736 2.162237 4.643545 2.587849 4.110020 6.593532 1.103261 4.847455 3.998829 7.859156 6.759754 8.118255 9.053475 9.168502 5.614199 2.284030 1.794605 0.000000 7.219800 7.222496 9.409018 4.392037 2.562632 2.936668 2.181395 4.276865 3.274842 3.006934 5.295537 1.104248 4.918094 4.511440 6.613534 5.322632 6.641461 7.715080 7.727622 5.037368 3.479238 1.757354 1.794830 0.000000 5.211214 9.970335 10.336225 4.694023 5.851901 3.453360 3.965293 2.171828 3.441617 4.685977 5.983673 5.480604 1.094768 2.184144 6.257532 7.207297 8.422333 7.628623 8.614226 2.507953 4.343687 5.995562 5.917879 5.994793 0.000000 7.398152 11.055768 12.043468 6.038077 6.265648 3.927027 3.460282 3.430867 2.174762 5.411673 7.439983 4.700296 2.182075 1.095749 8.085212 8.399814 9.757557 9.488743 10.250613 4.342040 2.495097 5.392275 4.653572 5.396933 2.521767 0.000000 4.980223 2.886697 4.992119 2.792018 2.163633 4.282635 5.099676 5.192689 6.484401 2.801273 2.175125 4.941917 6.559605 7.112863 3.434031 1.089877 2.175564 3.924033 3.440560 5.017095 7.231650 4.537829 6.003289 4.541145 7.337903 8.208098 0.000000 2.899361 4.983067 2.893667 4.551877 6.354207 6.896693 8.283903 6.703415 9.279316 5.904249 3.449515 8.920342 7.923486 9.136809 2.170939 3.926850 3.431060 1.092693 2.175577 5.750751 10.319782 8.742106 10.011102 8.707786 8.054081 10.089845 5.016725 0.000000 0.5570340 0.1351551 0.1088459 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= 214 215 216 217 217 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51783 LenC2= 8533 LenP2D= 26623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2068.03045174361 -2068.03901423799 -0.008562494374 -2068.22945046121 -0.190436223226 -2068.11440174877 0.115048712448 -2068.34241549176 -0.228013742990 -2068.34846849667 -0.006053004914 -2068.34972173811 -0.001253241440 -2068.34992332822 -0.000201590105 -2068.34992561785 -0.000002289632 -2068.35005395777 -0.000128339921 -2068.35005395952 -0.000000001748 -2068.35005408268 -0.000000123162 -2068.35005472169 -0.000000639009 -2068.35005474175 -0.000000020066 -2068.35005474283 -0.000000001075 -2068.35005474302 -0.000000000191 -2068.35005474304 -0.000000000016 -2068.35005474308 -0.000000000044 -2068.35005474 18 2.062439712507e+03 -8.274368004161e+03 2.448363094929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34466893e+00 2.72420272e-02 4.18651186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.023594056 0.003811959 0.042442235 0.022187052 -0.003900650 -0.043339954 0.049499518 0.001028343 0.005779564 -0.005906012 0.000717848 0.008158281 0.013937804 -0.006774148 -0.071847499 -0.000934357 -0.000246202 -0.001735194 -0.004653682 -0.000462101 -0.004464989 0.012054323 0.001090730 0.010226642 -0.001958127 -0.000592986 -0.005968046 -0.015345395 0.005752931 0.061263983 0.000576493 0.000603887 0.006224973 0.004189437 -0.001798268 -0.018915505 -0.003243618 0.000840901 0.008878616 -0.011133981 0.000707699 0.008292503 0.019823106 -0.002653222 -0.030006805 -0.001821196 -0.001132507 -0.011917883 -0.016497691 0.002245107 0.025161903 0.002210663 0.000381401 0.003852728 -0.029460842 -0.000102242 0.002124662 -0.002897247 -0.000251705 -0.002440365 -0.002412071 -0.000315438 -0.003198815 0.000540998 0.000057796 -0.000639901 -0.006069426 0.000112446 0.001657497 0.000582474 -0.000143776 -0.000574988 -0.000276172 0.000385280 0.004103488 -0.002988254 0.000068732 0.001069725 0.003525815 0.000600950 0.006318619 0.000064443 -0.000032763 -0.000505475 0.071847499 0.015889656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2068.37203008782 -2068.37215629510 -0.000126207285 -2068.37215576092 0.000000534188 -2068.37233940144 -0.000183640522 -2068.37233715648 0.000002244957 -2068.37234020290 -0.000003046422 -2068.37234025541 -0.000000052507 -2068.37234025926 -0.000000003849 -2068.37234026131 -0.000000002054 -2068.37234026145 -0.000000000138 -2068.37234026147 -0.000000000024 -2068.37234026138 0.000000000090 -2068.37234026 12 2.061150314012e+03 -8.192706144867e+03 2.408266370164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725392 -100.723049 -100.720376 -18.838762 -18.785149 -10.057306 -10.011424 -9.995165 -9.994819 -9.994194 -9.951804 -9.944038 -9.943382 -9.943065 -9.929478 -9.925762 -9.922856 -9.921987 -9.897589 -9.204180 -9.201935 -9.199273 -7.030354 -7.028171 -7.025511 -7.016083 -7.015572 -7.013820 -7.013231 -7.011199 -7.010530 -1.037931 -0.967739 -0.854006 -0.817514 -0.802290 -0.793407 -0.767099 -0.726119 -0.716940 -0.700183 -0.681180 -0.640881 -0.619189 -0.592046 -0.569931 -0.546315 -0.533124 -0.496402 -0.478490 -0.461971 -0.449885 -0.434218 -0.430107 -0.428268 -0.419256 -0.413622 -0.402504 -0.394799 -0.384989 -0.380047 -0.375972 -0.366462 -0.349971 -0.347553 -0.339920 -0.330339 -0.327803 -0.322013 -0.315829 -0.306709 -0.294699 -0.286462 -0.278777 -0.275220 -0.252194 -0.248602 -0.244011 -0.237712 -0.224841 -0.108198 -0.073526 -0.062832 -0.062571 -0.052237 -0.031195 -0.012281 0.002672 0.055883 0.067446 0.090035 0.091496 0.100603 0.121177 0.127128 0.129560 0.136201 0.143005 0.151541 0.157499 0.165437 0.171675 0.180439 0.181293 0.207108 0.209413 0.221229 0.225426 0.245445 0.246022 0.256277 0.260416 0.270186 0.270780 0.280148 0.283468 0.312314 0.314636 0.320138 0.322843 0.332481 0.334638 0.336411 0.343600 0.349522 0.353699 0.357182 0.362067 0.364750 0.369178 0.376566 0.380774 0.384405 0.391221 0.394741 0.395218 0.406619 0.418767 0.421886 0.435249 0.440034 0.460605 0.479256 0.493315 0.495163 0.496901 0.517821 0.522897 0.529805 0.545633 0.567707 0.585187 0.592820 0.600177 0.618954 0.633004 0.638293 0.642086 0.668672 0.675834 0.681898 0.699000 0.706712 0.708045 0.717691 0.730882 0.741287 0.755173 0.792405 0.811340 0.832105 0.843031 0.874923 0.886301 0.907337 0.921090 0.933598 0.955194 0.969048 0.983088 0.996133 1.005730 1.014962 1.055324 1.069023 1.084126 1.085520 1.114684 1.130101 1.164387 1.180954 1.198468 1.229326 1.236763 1.308547 1.319835 1.346781 1.415175 1.466381 1.701806 1.739928 5.840976 5.841594 5.858702 5.877477 5.881794 5.892433 5.904776 5.917654 5.946802 8.723687 8.840402 8.896277 22.211550 22.279371 22.469991 22.485750 22.552263 22.558119 22.578775 22.618000 22.628619 22.652612 22.663645 22.681466 22.747289 22.766544 41.505457 41.538564 217.616181 217.747029 217.811199 137.016887 137.016865 137.016853 29.114639 29.116211 15.956369 15.956765 15.955986 15.955464 15.955143 15.953986 15.955912 15.953355 15.953573 15.955775 15.954006 15.955442 15.954647 15.955524 21.398459 21.398290 21.398285 20.478883 20.478649 20.478628 20.498031 20.498234 20.497932 20.498240 20.497869 20.498278 2.504313 2.783952 1.891276 2.453908 1.557090 2.714993 2.527797 1.823054 1.578053 1.963850 2.276113 1.693420 1.782236 1.538841 1.648157 1.733931 1.760856 1.356831 1.535499 1.869368 1.558407 1.453879 1.445159 1.571068 1.927631 1.981468 1.415112 1.119693 2.107262 1.320856 1.115974 1.784801 1.284094 1.611298 2.193022 1.095378 1.463948 1.850048 1.554519 2.221988 2.320224 2.428153 2.193809 2.550252 1.433030 2.490246 1.647527 1.195493 1.974102 1.828172 1.562595 1.851051 2.597182 1.442355 2.838847 1.899925 2.974126 2.817441 1.976115 1.808000 1.291035 1.219375 1.198163 1.254267 1.389138 1.397276 1.726364 1.871084 1.465881 1.505887 0.930850 1.655979 1.330804 1.426518 1.712962 1.172563 1.194999 1.372663 1.371867 1.487111 1.586998 1.542584 1.435144 1.281008 1.480123 1.428448 1.412413 2.038706 2.072949 1.418148 1.870321 2.034962 1.941004 1.418948 1.749632 2.180255 2.072159 1.474172 1.727055 1.990240 1.443650 1.948443 2.435664 2.061845 1.621277 2.090916 1.509755 2.115557 2.088728 2.475666 1.542617 2.370933 2.655577 1.596419 2.199741 2.665664 1.613075 2.484005 2.687984 2.434100 2.930595 2.099683 2.605071 3.021737 2.890579 3.042936 3.180009 2.541137 3.142415 2.754860 2.713551 3.199203 2.675876 2.574917 2.702139 2.700934 2.691111 2.639359 2.754864 2.654706 2.911431 2.985029 3.037291 2.867923 2.930356 2.991917 2.929063 2.900197 2.904758 2.894226 2.973453 2.964163 3.166041 3.068917 2.545411 2.770273 3.367095 2.712175 3.296209 3.241643 3.693810 2.806678 2.925730 3.188352 3.005512 3.237425 3.026892 2.964501 5.135710 5.388598 16.524857 16.519228 16.516426 16.514539 16.575865 16.574586 16.574790 16.520626 16.507694 34.823414 34.883312 34.915306 57.407578 57.409785 57.404941 57.408075 57.407927 57.404358 57.405783 57.394144 57.395904 57.397327 57.393628 57.394247 57.384523 57.381581 105.847527 105.839955 561.839458 561.984960 562.052250 2.061150314012D+03 PT2503.700S Wed Jan 3 23:21:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl O O C C C C C C C C C C C C C C H H H H H H H H H 0.038490 0.049331 0.048514 -0.309759 -0.206926 0.052367 0.377646 -0.308730 -0.425471 0.169398 0.584875 -0.802578 -0.241125 -0.209221 -0.462173 -0.225537 -0.132905 -0.183374 -0.152126 0.286698 0.245846 0.247200 0.226041 0.247092 0.240159 0.236056 0.331317 0.278893 0.00000 -10.05731 -10.01142 -9.99516 -9.99482 -9.99419 -9.95180 -9.94404 -9.94338 -9.94306 -9.92948 -9.92576 -9.92286 -9.92199 -9.89759 -9.20418 -9.20193 -9.19927 -7.03035 -7.02817 -7.02551 -7.01608 -7.01557 -7.01382 -7.01323 -7.01120 -7.01053 -1.03793 -0.96774 -0.85401 -0.81751 -0.80229 -0.79341 -0.76710 -0.72612 -0.71694 -0.70018 -0.68118 -0.64088 -0.61919 -0.59205 -0.56993 -0.54632 -0.53312 -0.49640 -0.47849 -0.46197 -0.44988 -0.43422 -0.43011 -0.42827 -0.41926 -0.41362 -0.40250 -0.39480 -0.38499 -0.38005 -0.37597 -0.36646 -0.34997 -0.34755 -0.33992 -0.33034 -0.32780 -0.32201 -0.31583 -0.30671 -0.29470 -0.28646 -0.27878 -0.27522 -0.25219 -0.24860 -0.24401 -0.23771 -0.22484 -0.10820 -0.07353 -0.06283 -0.06257 -0.05224 -0.03119 -0.01228 0.00267 0.05588 0.06745 0.09004 0.09150 0.10060 0.12118 0.12713 0.12956 0.13620 0.14300 0.15154 0.15750 0.16544 0.17168 0.18044 0.18129 0.20711 0.20941 0.22123 0.22543 0.24544 0.24602 0.25628 0.26042 0.27019 0.27078 0.28015 0.28347 0.31231 0.31464 0.32014 0.32284 0.33248 0.33464 0.33641 0.34360 0.34952 0.35370 0.35718 0.36207 0.36475 0.36918 0.37657 0.38077 0.38440 0.39122 0.39474 0.39522 0.40662 0.41877 0.42189 0.43525 0.44003 0.46061 0.47926 0.49331 0.49516 0.49690 0.51782 0.52290 0.52980 0.54563 0.56771 0.58519 0.59282 0.60018 0.61895 0.63300 0.63829 0.64209 0.66867 0.67583 0.68190 0.69900 0.70671 0.70805 0.71769 0.73088 0.74129 0.75517 0.79241 0.81134 0.83210 0.84303 0.87492 0.88630 0.90734 0.92109 0.93360 0.95519 0.96905 0.98309 0.99613 1.00573 1.01496 1.05532 1.06902 1.08413 1.08552 1.11468 1.13010 1.16439 1.18095 1.19847 1.22933 1.23676 1.30855 1.31983 1.34678 1.41517 1.46638 1.70181 1.73993 5.84098 5.84159 5.85870 5.87748 5.88179 5.89243 5.90478 5.91765 5.94680 8.72369 8.84040 8.89628 22.21155 22.27937 22.46999 22.48575 22.55226 22.55812 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97485 1.00979 1.09275 0.92581 1.79837 1.80241 1.78648 0.22737 0.22773 0.22853 0.87045 0.91478 0.71710 0.85904 0.96683 0.64164 0.74384 1.22400 0.97489 1.00979 1.09406 0.92247 1.79865 1.80232 1.78628 0.22735 0.22770 0.22855 0.87442 0.91401 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0.76111 0.52350 0.94305 0.72873 0.91997 0.11841 0.23130 -0.00174 1.17442 0.81390 0.73636 0.75118 0.90485 0.85329 0.79687 0.11171 0.25487 -0.01191 1.17432 0.81404 0.75164 0.52927 0.90216 0.78551 0.94906 -0.07252 0.22703 0.17822 1.17443 0.81392 0.73815 0.69703 0.90490 0.84248 0.80449 -0.02682 0.24173 -0.10398 1.17435 0.81406 0.75295 0.50614 0.90198 0.78906 0.93606 -0.00438 0.21254 0.10427 1.17442 0.81397 0.74001 0.67826 0.77092 0.85256 0.93184 -0.03857 0.24100 -0.05290 0.51035 0.20373 0.51579 0.24628 0.50466 0.24637 0.51275 0.27072 0.50471 0.24701 0.51481 0.24723 0.51509 0.24994 0.49829 0.16480 0.50561 0.20889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl O O C C C C C C C C C C C C C C H H H H H H H H H -0.011787 0.004514 0.006085 -0.307420 -0.234117 0.074963 0.360624 -0.317178 -0.401744 0.161651 0.564585 -0.777371 -0.233733 -0.212896 -0.385526 -0.238731 -0.086348 -0.187028 -0.111507 0.285925 0.237933 0.248970 0.216524 0.248274 0.237957 0.234973 0.336904 0.285504 0.00000 -1.49543184e+00 3.13596325e-02 4.74989066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8010 0.0797 1.2073 3.9889 -120.3585 -133.2345 -126.8040 0.8527 4.5973 0.4858 6.4405 -6.4355 -0.0050 0.8527 4.5973 0.4858 -383.6786 15.6227 -16.6359 -69.4989 6.4580 16.4961 -95.8491 7.0850 -14.5665 -1.7544 -9336.3376 -174.3012 -2196.2708 -6.9255 96.1096 -32.9476 -111.8990 1.9480 -101.9996 -1733.1036 -1851.5068 -413.8499 -16.3881 12.5308 -9.5286 0 -2068.3723403 2.648E-9 3.07E-5 4.7883399,-4.7846346,-0.0037052,0.6339954,3.417989,0.3611654 C01 [X(C14H9Cl3O2)] -1.4954318 0.0313596 0.4749891 @ 0.000034662 -0.000003757 -0.000075117 0.000011146 -0.000008586 -0.000003372 0.000043832 -0.000001120 -0.000004542 0.000011554 -0.000031313 0.000089031 0.000030753 -0.000012631 0.000025224 0.000031614 0.000004985 0.000044426 0.000015513 -0.000004617 -0.000014833 -0.000006099 0.000001531 -0.000020732 -0.000001426 -0.000008315 0.000007699 -0.000116170 0.000031173 -0.000098407 0.000068314 0.000018095 -0.000047667 -0.000008125 0.000016482 -0.000009284 -0.000006098 0.000002952 -0.000007425 0.000011008 0.000005158 -0.000006153 -0.000045692 0.000017856 0.000086231 -0.000013958 -0.000019433 0.000009553 -0.000010980 0.000001079 0.000028586 0.000025871 -0.000003384 -0.000031666 -0.000094188 0.000002046 0.000013982 -0.000000711 0.000005835 0.000000332 -0.000002391 0.000001587 0.000005185 -0.000006296 -0.000012731 0.000007368 0.000010589 -0.000003175 0.000005904 -0.000001189 -0.000013753 0.000008145 0.000003322 0.000006469 -0.000005433 0.000004027 0.000001310 -0.000004868 0.000006300 0.000003188 -0.000002336 0.000004818 0.000003071 0.000000169 306.5075999999998 AuxInfo=1/0/N:12,14,13,9,8,18,16,7,6,19,17,15,11,10,3,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s4s5s6;s4;s7;s8;s9s13;s1s11;s11;s2s16;s15;s3s17s18;s8;s9;s12;s12;s12;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230955 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.5075999999998 0 1 AuxInfo=1/0/N:12,14,13,9,8,18,16,7,6,19,17,15,11,10,3,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s4s5s6;s4;s7;s8;s9s13;s1s11;s11;s2s16;s15;s3s17s18;s8;s9;s12;s12;s12;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23943.inp" -scrdir="/scratch/" chk=000230955-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 000230955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000040 0.099441 0.028068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.756597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.9171674497 232 528 232 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.5075999999998 AuxInfo=1/0/N:12,14,13,9,8,18,16,7,6,19,17,15,11,10,3,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s4s5s6;s4;s7;s8;s9s13;s1s11;s11;s2s16;s15;s3s17s18;s8;s9;s12;s12;s12;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.419124 0.000000 5.527652 3.293583 0.000000 2.933232 5.277618 6.037220 0.000000 5.264649 5.024883 6.984442 2.352771 0.000000 4.787517 7.131544 8.377676 2.389446 2.457970 0.000000 6.221975 7.984545 9.585488 3.737584 2.982825 1.436739 0.000000 4.170288 7.898564 8.622210 2.679432 3.700558 1.425702 2.482168 0.000000 6.938467 9.370999 10.812765 4.824252 4.392931 2.440475 1.418509 2.809369 0.000000 4.326589 5.647647 7.053032 1.432712 1.251047 1.484790 2.532510 2.515171 3.809585 0.000000 2.805403 4.091413 4.640330 1.403828 2.919404 3.746233 5.018434 4.058420 6.186242 2.522317 0.000000 7.226754 7.719931 9.794859 4.443795 2.817354 2.606181 1.516703 3.899404 2.525543 3.028060 5.494998 0.000000 5.217026 9.297300 9.979442 4.083339 4.910268 2.462422 2.870526 1.405706 2.446337 3.811862 5.453622 4.385948 0.000000 6.532683 9.960320 10.999564 4.975098 5.187038 2.831330 2.475725 2.434991 1.411205 4.315934 6.378876 3.843012 1.414239 0.000000 1.811044 4.608087 4.083296 2.381029 4.317568 4.734769 6.114004 4.658939 7.136652 3.749686 1.420155 6.775241 5.961393 7.087035 0.000000 4.117667 2.764590 4.129412 2.513617 2.855237 4.516782 5.565576 5.155394 6.879445 3.070874 1.416382 5.667118 6.559472 7.310518 2.443832 0.000000 4.611545 1.807777 2.816589 3.769003 4.217961 5.904928 6.974445 6.447462 8.283906 4.474322 2.441872 7.035029 7.852089 8.674365 2.800580 1.408895 0.000000 2.774197 4.116243 2.771914 3.690876 5.321458 6.076287 7.420517 6.061794 8.499170 4.969419 2.460276 7.954977 7.362498 8.488009 1.403567 2.834158 2.438944 0.000000 4.092102 2.807702 1.806304 4.232975 5.281105 6.572257 7.793761 6.837513 9.008626 5.262745 2.834301 8.068248 8.207596 9.200818 2.431053 2.452904 1.409659 1.410660 0.000000 3.108406 7.515850 7.862774 2.258077 3.954562 2.173191 3.462589 1.092534 3.901785 2.703722 3.483595 4.775425 2.173978 3.430607 3.808136 4.753740 5.925033 5.203215 6.119598 0.000000 8.026973 10.106344 11.743292 5.819724 5.081949 3.433227 2.166746 3.905226 1.095881 4.693503 7.148930 2.694053 3.436109 2.171224 8.164413 7.731675 9.140511 9.508936 9.946826 4.997662 0.000000 7.258559 7.222826 9.431201 4.411344 2.564175 2.942328 2.181518 4.281367 3.270653 3.017267 5.316447 1.104209 4.918838 4.508561 6.643796 5.332307 6.653683 7.744832 7.749542 5.044126 3.471983 0.000000 8.232792 8.733841 10.888680 5.510127 3.905451 3.499736 2.162237 4.643545 2.587850 4.110020 6.593532 1.103261 4.847455 3.998829 7.859157 6.759754 8.118255 9.053474 9.168502 5.614199 2.284031 1.794605 0.000000 7.219800 7.222497 9.409018 4.392037 2.562632 2.936668 2.181394 4.276865 3.274842 3.006934 5.295537 1.104248 4.918094 4.511440 6.613534 5.322632 6.641461 7.715080 7.727623 5.037368 3.479237 1.757354 1.794829 0.000000 5.211213 9.970335 10.336224 4.694022 5.851901 3.453360 3.965294 2.171828 3.441617 4.685976 5.983673 5.480604 1.094768 2.184145 6.257532 7.207297 8.422333 7.628623 8.614226 2.507953 4.343687 5.995562 5.917880 5.994793 0.000000 7.398152 11.055768 12.043467 6.038077 6.265648 3.927027 3.460282 3.430867 2.174762 5.411673 7.439983 4.700296 2.182075 1.095749 8.085212 8.399813 9.757558 9.488743 10.250613 4.342040 2.495097 5.392275 4.653572 5.396933 2.521767 0.000000 4.980223 2.886697 4.992119 2.792018 2.163633 4.282635 5.099676 5.192688 6.484401 2.801274 2.175125 4.941917 6.559605 7.112863 3.434031 1.089877 2.175564 3.924033 3.440559 5.017095 7.231650 4.537829 6.003289 4.541145 7.337903 8.208098 0.000000 2.899362 4.983067 2.893666 4.551878 6.354207 6.896693 8.283903 6.703415 9.279316 5.904249 3.449515 8.920342 7.923487 9.136809 2.170940 3.926850 3.431061 1.092693 2.175578 5.750751 10.319782 8.742106 10.011102 8.707787 8.054081 10.089845 5.016725 0.000000 C14H9Cl3O2 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 0 306.5075999999998 AuxInfo=1/0/N:12,14,13,9,8,18,16,7,6,19,17,15,11,10,3,2,1,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s4s5s6;s4;s7;s8;s9s13;s1s11;s11;s2s16;s15;s3s17s18;s8;s9;s12;s12;s12;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5570340 0.1351551 0.1088459 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= 10440 NPrTT= 51783 LenC2= 8533 LenP2D= 26623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2068.06774113289 -2068.00983056855 0.057910564340 -2068.22159074255 -0.211760173996 -2068.15489981805 0.066690924505 -2068.34940714230 -0.194507324252 -2068.37012918753 -0.020722045230 -2068.37171089300 -0.001581705473 -2068.37216194636 -0.000451053360 -2068.37218051272 -0.000018566361 -2068.37218496927 -0.000004456550 -2068.37233022334 -0.000145254067 -2068.37233053963 -0.000000316290 -2068.37233015547 0.000000384164 -2068.37233087881 -0.000000723347 -2068.37233092830 -0.000000049492 -2068.37233093272 -0.000000004418 -2068.37233093312 -0.000000000403 -2068.37233093312 0.000000000004 -2068.37233093309 0.000000000028 -2068.37233093 19 2.061150391285e+03 -8.192706510896e+03 2.408266621228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603107. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 6.51D+02 1.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 1.54D+02 2.57D+00. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 1.10D+00 1.62D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 1.61D-03 4.49D-03. 73 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 5.01D-07 7.02D-05. 22 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 5.99D-11 7.18D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 9.76D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.633 17.305 212.173 0.020 -0.539 72.154 522.193 48.977 458.379 0.070 -1.516 107.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820S Wed Jan 3 23:28:58 2018 -100.72538 -100.72305 -100.72037 -18.83877 -18.78515 -10.05731 -10.01142 -9.99517 -9.99482 -9.99419 -9.95180 -9.94404 -9.94338 -9.94307 -9.92948 -9.92576 -9.92286 -9.92199 -9.89759 -9.20417 -9.20193 -9.19927 -7.03035 -7.02817 -7.02551 -7.01607 -7.01556 -7.01382 -7.01323 -7.01119 -7.01052 -1.03793 -0.96774 -0.85400 -0.81751 -0.80229 -0.79341 -0.76710 -0.72612 -0.71694 -0.70018 -0.68118 -0.64088 -0.61919 -0.59205 -0.56993 -0.54631 -0.53312 -0.49640 -0.47849 -0.46197 -0.44988 -0.43422 -0.43011 -0.42827 -0.41926 -0.41362 -0.40250 -0.39480 -0.38499 -0.38005 -0.37597 -0.36646 -0.34997 -0.34755 -0.33992 -0.33034 -0.32780 -0.32201 -0.31583 -0.30671 -0.29470 -0.28646 -0.27878 -0.27522 -0.25219 -0.24860 -0.24401 -0.23771 -0.22484 -0.10820 -0.07352 -0.06283 -0.06257 -0.05224 -0.03119 -0.01228 0.00267 0.05588 0.06745 0.09003 0.09149 0.10060 0.12117 0.12713 0.12956 0.13619 0.14300 0.15154 0.15750 0.16543 0.17168 0.18042 0.18129 0.20710 0.20941 0.22124 0.22542 0.24544 0.24602 0.25627 0.26042 0.27019 0.27078 0.28013 0.28347 0.31231 0.31465 0.32014 0.32283 0.33248 0.33463 0.33642 0.34359 0.34952 0.35368 0.35717 0.36206 0.36476 0.36912 0.37654 0.38076 0.38441 0.39122 0.39473 0.39522 0.40663 0.41877 0.42189 0.43525 0.44003 0.46060 0.47925 0.49331 0.49515 0.49690 0.51782 0.52290 0.52979 0.54564 0.56769 0.58517 0.59282 0.60018 0.61896 0.63300 0.63830 0.64209 0.66868 0.67584 0.68190 0.69900 0.70672 0.70805 0.71769 0.73088 0.74128 0.75517 0.79241 0.81133 0.83209 0.84306 0.87490 0.88629 0.90733 0.92109 0.93360 0.95520 0.96905 0.98307 0.99613 1.00571 1.01495 1.05531 1.06904 1.08413 1.08551 1.11472 1.13009 1.16437 1.18094 1.19845 1.22932 1.23676 1.30855 1.31983 1.34678 1.41516 1.46639 1.70180 1.73992 5.84098 5.84159 5.85869 5.87747 5.88180 5.89244 5.90478 5.91764 5.94681 8.72369 8.84041 8.89628 22.21155 22.27937 22.46999 22.48575 22.55227 22.55812 22.57877 22.61800 22.62862 22.65261 22.66364 22.68147 22.74729 22.76654 41.50545 41.53856 217.61618 217.74704 217.81120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl O O C C C C C C C C C C C C C C H H H H H H H H H -0.011739 0.004499 0.006134 -0.307397 -0.234093 0.075033 0.360669 -0.317242 -0.401802 0.161601 0.564482 -0.777388 -0.233764 -0.212880 -0.385599 -0.238552 -0.086320 -0.187003 -0.111594 0.285933 0.237950 0.248971 0.216524 0.248281 0.237970 0.234961 0.336876 0.285487 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 Cl Cl Cl O O C C C C C C C C C C C C C C -0.011739 0.004499 0.006134 -0.307397 -0.234093 0.075033 0.360669 -0.031309 -0.163852 0.161601 0.564482 -0.063612 0.004206 0.022081 -0.385599 0.098324 -0.086320 0.098484 -0.111594 0.00000 1.50118360e+00 4.57537561e-01 -5.31366479e-03 3.12633366e+02 1.73050840e+01 2.12172743e+02 2.01234632e-02 -5.39425593e-01 7.21544818e+01 -7.2999 -3.3168 -1.1479 -0.0013 -0.0009 0.0003 12.0563 29.9676 42.1309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6744 29.9357 42.1171 58.3632 78.9689 124.8591 149.7857 153.8460 163.9385 184.7246 190.3208 220.5814 228.0579 239.8860 308.3280 314.3944 359.7786 383.5404 400.7443 431.2757 443.6399 451.1202 488.2699 490.3391 528.2845 556.2941 608.5634 642.3251 666.7067 672.4045 696.2798 705.1268 735.9549 768.3143 790.8928 807.8905 853.5168 874.5060 886.3838 902.9450 976.9022 983.3335 997.4731 1006.4442 1033.8459 1045.0284 1051.8815 1108.1537 1132.5325 1180.5175 1199.5808 1212.7792 1226.9175 1240.0960 1287.6549 1324.1920 1364.1784 1374.6406 1405.9834 1427.1141 1440.2709 1457.5145 1469.5327 1475.9893 1551.8865 1572.5192 1580.6459 1608.9903 1634.1259 2991.9862 3075.2760 3093.1656 3128.8867 3144.7712 3161.5213 3182.1914 3182.6418 3207.1277 5.7002 7.8599 9.1650 8.2254 15.5740 4.9732 10.6026 6.7195 9.6700 19.8665 1.1065 3.6729 10.6970 4.7934 9.2831 18.3415 11.2204 4.5518 9.4787 3.3413 3.2296 5.4486 3.2063 6.3563 8.8414 6.4365 10.8318 7.8404 6.9517 4.8797 3.8916 8.0429 1.9080 7.2137 1.8647 6.9462 1.4274 7.8482 1.3003 1.3778 1.3827 6.5575 1.6747 1.3501 6.8279 1.5834 2.2210 1.7265 1.7432 1.0759 3.7503 3.0778 2.5563 1.5490 1.4488 9.2262 10.5899 5.5108 1.3003 1.8749 3.1295 1.0451 1.2417 2.3739 9.1128 6.8192 8.5881 6.0563 10.3914 1.0366 1.0959 1.1013 1.0867 1.0913 1.0965 1.0931 1.0971 1.0927 0.0005 0.0041 0.0096 0.0165 0.0572 0.0457 0.1402 0.0937 0.1531 0.3994 0.0236 0.1053 0.3278 0.1625 0.5200 1.0682 0.8557 0.3945 0.8969 0.3662 0.3745 0.6533 0.4504 0.9004 1.4538 1.1736 2.3635 1.9059 1.8206 1.2999 1.1116 2.3561 0.6089 2.5089 0.6872 2.6712 0.6126 3.5363 0.6019 0.6618 0.7775 3.7359 0.9817 0.8057 4.2998 1.0188 1.4479 1.2491 1.3174 0.8834 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