Gaussian 09 GINC-KIMIK2020 CBGUSER 000260199 EM64L-G09RevD.01 20-Feb-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 341.3814999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,12,11,10,9,8,5,3,4,1,2,7,6/E:(2,3)(4,5)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.1/rA:23ClClClClClOO1CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s1s2;s3s4s8;s6s8;s7s9;s5s10s11;s6;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3154.inp" -scrdir="/scratch/" chk=000260199.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 000260199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 8 8 9 10 11 13 13 14 14 15 15 16 16 17 17 18 8 8 9 9 12 10 13 11 9 10 11 12 12 14 15 16 19 17 20 18 21 18 22 23 1.7527 1.7533 1.7439 1.7444 1.6733 1.3403 1.4279 1.1897 1.5572 1.5308 1.5804 1.3556 1.4768 1.3955 1.3957 1.3985 1.0886 1.3985 1.0887 1.4004 1.0906 1.4 1.0905 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 1 1 1 2 2 9 3 3 3 4 4 8 6 6 8 7 7 9 5 5 10 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 2 9 10 9 10 10 4 8 11 8 11 11 8 12 12 9 12 12 10 11 11 14 15 15 16 19 19 17 20 20 18 21 21 18 22 22 17 23 23 119.0282 108.0476 113.1821 109.4366 113.1602 109.2785 103.5981 108.9701 112.6923 108.2815 112.6678 108.2603 105.7512 112.3365 134.683 112.9717 123.4381 130.6827 105.8792 128.1728 120.0213 111.7996 120.8937 114.7207 124.0792 117.2601 121.2873 121.4524 117.3173 120.7628 121.9187 120.397 119.5871 120.0159 120.3417 119.6051 120.053 120.6042 119.6899 119.7059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 1 1 1 2 2 2 10 10 10 1 1 2 2 9 9 3 3 4 4 8 8 6 6 8 8 7 7 9 9 6 6 15 15 6 6 14 14 13 13 19 19 13 13 20 20 14 14 21 21 15 15 22 22 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 12 14 15 3 4 11 3 4 11 3 4 11 6 12 6 12 6 12 7 12 7 12 7 12 5 11 5 11 5 10 5 10 16 19 16 19 17 20 17 20 18 21 18 21 18 22 18 22 17 23 17 23 16 23 16 23 -174.3602 6.8261 61.2488 -124.8564 -0.2921 123.521 -118.4051 -123.6419 0.1712 118.2452 118.1333 -118.0536 0.0204 -58.2119 120.872 59.918 -120.9981 -179.1986 -0.1148 59.0705 -120.9509 -58.932 121.0466 -179.9107 0.0679 -0.0983 178.9771 -178.9065 0.1689 -1.0085 179.831 179.0151 -0.1454 173.1702 -6.6581 -0.1316 -179.96 -173.4022 6.2042 0.2717 179.878 0.0153 -179.9806 179.8434 -0.1525 -0.2964 179.8898 -179.8979 0.2884 -0.0507 179.9471 179.9452 -0.0571 0.1967 -179.801 -179.9903 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 7990 LenP2D= 24302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00364 0.01004 0.01667 0.01770 0.02042 0.02084 0.02097 0.02101 0.02103 0.02112 0.02122 0.02128 0.02198 0.02753 0.03241 0.04911 0.07175 0.08218 0.08523 0.12151 0.12719 0.14679 0.15955 0.15997 0.16001 0.16017 0.16113 0.17823 0.18577 0.20923 0.21990 0.22041 0.23093 0.23788 0.24825 0.24904 0.24962 0.25103 0.25340 0.25805 0.29712 0.30046 0.30777 0.32986 0.34736 0.34750 0.34819 0.34949 0.34980 0.35430 0.36056 0.39791 0.41828 0.41887 0.43051 0.45638 0.45893 0.46352 0.46514 0.53334 0.60043 1.04107 RFO step: Lambda=-7.98537201D-08. 1 2 0.00085976 0.00000052 0.00000025 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.57705 3.49286 3.45430 3.57444 3.36043 2.56392 2.72692 2.35436 2.95845 2.87249 2.96204 2.61188 2.78779 2.66147 2.65581 2.66882 2.06836 2.66992 2.06643 2.67325 2.06893 2.67354 2.06879 2.06875 2.14147 1.87154 1.93616 1.86489 2.01527 1.97188 1.79946 1.89066 2.02285 1.98259 1.92548 1.82145 1.80998 2.03084 2.31570 1.93048 2.19990 2.24908 1.83406 2.22641 2.10692 1.94766 2.10879 2.02470 2.14505 2.05996 2.11182 2.11136 2.06309 2.09218 2.12791 2.10287 2.08249 2.09781 2.10035 2.08505 2.09778 2.09483 2.09370 2.09464 -2.72558 0.54834 0.78461 -2.45757 0.60822 2.76447 -1.57690 -1.52530 0.63096 2.57277 2.59893 -1.52800 0.41382 -1.32138 1.71640 0.73265 -2.51276 2.92000 -0.32541 0.57464 -2.58358 -1.48094 1.64401 2.78536 -0.37287 0.03537 3.10542 -2.97957 0.09047 0.10350 -2.97213 -3.02082 0.18673 3.05708 -0.07465 0.02319 -3.10855 -3.05988 0.08334 -0.02118 3.12204 -0.00981 3.13847 3.12193 -0.01298 0.00573 -3.13558 -3.13753 0.00435 -0.00462 -3.13993 3.13024 -0.00508 0.00673 -3.14115 -3.13516 0.00015 -0.00006 0.00002 -0.00001 -0.00007 -0.00001 0.00010 0.00002 -0.00001 0.00006 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00012 -0.00003 -0.00041 -0.00025 0.00014 0.00011 -0.00010 0.00012 -0.00011 0.00024 -0.00005 0.00010 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00007 0.00015 0.00013 -0.00015 -0.00012 -0.00006 0.00008 0.00001 -0.00006 0.00008 0.00000 -0.00011 -0.00008 -0.00006 0.00012 -0.00002 0.00009 -0.00008 0.00003 0.00004 -0.00006 -0.00010 0.00003 0.00007 -0.00003 0.00000 0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00016 0.00099 0.00095 0.00000 0.00018 0.00015 -0.00010 0.00008 0.00005 0.00018 0.00037 0.00034 0.00022 0.00005 0.00031 0.00015 0.00002 -0.00014 0.00022 -0.00034 0.00016 -0.00040 0.00012 -0.00044 -0.00036 -0.00037 -0.00016 -0.00017 -0.00019 -0.00018 0.00040 0.00040 -0.00017 -0.00019 -0.00012 -0.00015 0.00016 0.00015 0.00010 0.00010 0.00005 0.00008 0.00007 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00001 0.00002 -0.00006 -0.00007 -0.00006 -0.00007 -0.00011 0.00006 0.00001 -0.00008 0.00008 0.00012 0.00004 0.00002 0.00012 -0.00004 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00018 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00003 -0.00003 -0.00003 0.00005 0.00002 0.00002 -0.00002 0.00000 0.00009 -0.00008 -0.00001 -0.00016 0.00017 -0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00040 -0.00086 0.00052 0.00049 0.00008 0.00004 0.00004 0.00007 0.00004 0.00003 0.00009 0.00005 0.00005 -0.00034 0.00002 -0.00033 0.00003 -0.00037 0.00000 -0.00014 -0.00011 -0.00016 -0.00013 -0.00011 -0.00008 0.00024 0.00039 -0.00019 -0.00005 0.00027 0.00012 0.00023 0.00009 0.00009 -0.00005 0.00011 -0.00003 -0.00003 0.00002 -0.00006 -0.00001 -0.00007 -0.00012 0.00007 0.00002 -0.00003 0.00005 -0.00008 0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00007 0.00007 -0.00001 -0.00001 -0.00033 0.00018 -0.00002 -0.00049 -0.00018 0.00026 0.00016 -0.00008 0.00024 -0.00015 0.00025 -0.00003 0.00011 -0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00036 0.00007 0.00018 0.00014 -0.00017 -0.00012 -0.00007 0.00006 0.00004 -0.00002 0.00004 0.00002 -0.00014 -0.00011 -0.00001 0.00014 0.00000 0.00007 -0.00008 0.00012 -0.00004 -0.00007 -0.00026 0.00020 0.00005 -0.00002 -0.00005 0.00007 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00043 -0.00070 0.00151 0.00144 0.00008 0.00022 0.00019 -0.00003 0.00012 0.00009 0.00028 0.00042 0.00039 -0.00012 0.00008 -0.00002 0.00018 -0.00035 -0.00015 0.00008 -0.00045 0.00000 -0.00053 0.00000 -0.00052 -0.00011 0.00002 -0.00036 -0.00022 0.00008 -0.00005 0.00063 0.00050 -0.00008 -0.00025 -0.00001 -0.00018 0.00013 0.00017 0.00004 0.00009 -0.00002 -0.00005 0.00015 0.00012 -0.00004 0.00004 -0.00008 -0.00001 0.00003 0.00004 0.00005 0.00006 0.00000 -0.00001 -0.00007 -0.00008 3.57672 3.49304 3.45428 3.57395 3.36025 2.56418 2.72707 2.35428 2.95868 2.87234 2.96229 2.61186 2.78791 2.66144 2.65578 2.66881 2.06837 2.66995 2.06642 2.67328 2.06893 2.67351 2.06879 2.06875 2.14111 1.87160 1.93634 1.86503 2.01510 1.97176 1.79939 1.89072 2.02288 1.98257 1.92552 1.82148 1.80984 2.03073 2.31569 1.93062 2.19990 2.24916 1.83398 2.22653 2.10688 1.94759 2.10853 2.02490 2.14510 2.05994 2.11178 2.11143 2.06306 2.09222 2.12790 2.10285 2.08252 2.09779 2.10035 2.08505 2.09779 2.09485 2.09367 2.09465 -2.72601 0.54764 0.78611 -2.45613 0.60829 2.76469 -1.57671 -1.52533 0.63108 2.57286 2.59921 -1.52758 0.41421 -1.32150 1.71648 0.73263 -2.51258 2.91965 -0.32556 0.57472 -2.58403 -1.48094 1.64349 2.78537 -0.37339 0.03526 3.10544 -2.97993 0.09026 0.10358 -2.97219 -3.02019 0.18723 3.05701 -0.07490 0.02318 -3.10873 -3.05975 0.08351 -0.02113 3.12213 -0.00983 3.13842 3.12208 -0.01286 0.00569 -3.13554 -3.13761 0.00434 -0.00459 -3.13990 3.13029 -0.00502 0.00673 -3.14115 -3.13523 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.003351 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.103725e-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 1 2 3 4 5 6 6 7 8 8 9 10 11 13 13 14 14 15 15 16 16 17 17 18 8 8 9 9 12 10 13 11 9 10 11 12 12 14 15 16 19 17 20 18 21 18 22 23 1.8929 1.8483 1.8279 1.8915 1.7783 1.3568 1.443 1.2459 1.5655 1.5201 1.5674 1.3821 1.4752 1.4084 1.4054 1.4123 1.0945 1.4129 1.0935 1.4146 1.0948 1.4148 1.0948 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 10 1 1 1 2 2 9 3 3 3 4 4 8 6 6 8 7 7 9 5 5 10 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 2 9 10 9 10 10 4 8 11 8 11 11 8 12 12 9 12 12 10 11 11 14 15 15 16 19 19 17 20 20 18 21 21 18 22 22 17 23 23 122.697 107.2312 110.9341 106.8504 115.4665 112.9805 103.1014 108.3269 115.9007 113.5943 110.3217 104.3616 103.7042 116.3586 132.68 110.6084 126.045 128.8629 105.0841 127.5639 120.7179 111.5925 120.8246 116.0066 122.9022 118.0268 120.9986 120.9722 118.2065 119.8731 121.9204 120.4855 119.3177 120.1956 120.3414 119.4647 120.194 120.0247 119.9601 120.0142 -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 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 13 13 10 10 1 1 1 2 2 2 10 10 10 1 1 2 2 9 9 3 3 4 4 8 8 6 6 8 8 7 7 9 9 6 6 15 15 6 6 14 14 13 13 19 19 13 13 20 20 14 14 21 21 15 15 22 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 12 14 15 3 4 11 3 4 11 3 4 11 6 12 6 12 6 12 7 12 7 12 7 12 5 11 5 11 5 10 5 10 16 19 16 19 17 20 17 20 18 21 18 21 18 22 18 22 17 23 17 23 16 23 16 -156.1642 31.4177 44.9547 -140.8085 34.8482 158.3926 -90.3496 -87.3931 36.1513 147.4091 148.9077 -87.5478 23.7099 -75.7092 98.3425 41.9777 -143.9705 167.3037 -18.6445 32.9246 -148.0285 -84.8518 94.1951 159.5895 -21.3636 2.0268 177.9274 -170.7169 5.1837 5.93 -170.2907 -173.0802 10.6991 175.158 -4.2773 1.3287 -178.1067 -175.3183 4.775 -1.2133 178.88 -0.5619 179.8209 178.8737 -0.7436 0.3281 -179.6554 -179.7672 0.2493 -0.2645 -179.9049 179.3493 -0.291 0.3854 -179.9745 -179.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.3814999999999 AuxInfo=1/0/N:18,16,17,14,15,13,12,11,10,9,8,5,3,4,1,2,7,6/E:(2,3)(4,5)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.1/rA:23ClClClClClOO1CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s1s2;s3s4s8;s6s8;s7s9;s5s10s11;s6;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837316 0.000000 2.919961 4.072418 0.000000 4.071226 2.919080 2.839353 0.000000 5.147393 5.159672 5.136973 5.151560 0.000000 2.998698 3.013030 4.826043 4.835538 3.351905 0.000000 4.852109 4.849768 3.127681 3.126454 3.137538 4.808015 0.000000 1.752743 1.753314 2.749784 2.749848 4.043170 2.387290 3.643603 0.000000 2.765122 2.765264 1.743886 1.744418 4.044283 3.656563 2.446395 1.557214 0.000000 2.683455 2.681331 3.710401 3.709757 2.727891 1.340324 3.501845 1.530752 2.426723 0.000000 3.795154 3.793776 2.695871 2.695954 2.730124 3.674758 1.189659 2.501716 1.580366 2.346350 0.000000 3.659564 3.658816 3.686073 3.687140 1.673314 2.487838 2.426248 2.408424 2.440406 1.355584 1.476783 0.000000 4.348760 4.278227 6.007915 5.958081 3.107601 1.427884 5.424448 3.730940 4.810542 2.385928 4.432505 3.002795 0.000000 5.415224 4.715933 6.706791 6.157025 2.988086 2.456103 5.530599 4.424360 5.290235 3.044362 4.685431 3.286543 1.395492 0.000000 4.827552 5.342197 6.742227 7.121005 3.952731 2.377748 6.412256 4.668609 5.802834 3.430021 5.449106 4.036673 1.395704 2.465386 0.000000 6.684816 6.082904 8.004905 7.510781 3.764132 3.706743 6.633075 5.799300 6.636744 4.379477 5.899192 4.484966 2.385550 1.398468 2.819448 0.000000 6.225193 6.573777 8.035432 8.309796 4.560236 3.656425 7.376550 5.985824 7.047779 4.653215 6.515911 5.054834 2.386496 2.820793 1.398514 2.432605 0.000000 7.025212 6.885058 8.589869 8.477019 4.477615 4.168029 7.470720 6.456724 7.402550 5.031570 6.705674 5.236950 2.746442 2.428752 2.427756 1.400432 1.400013 0.000000 5.452650 4.270915 6.439104 5.475379 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 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2.791858 2.454138 2.453002 1.414625 1.414774 0.000000 5.524303 4.250651 6.221191 4.127437 3.351849 2.729348 5.054268 3.948127 4.395725 2.843353 4.126105 3.063291 2.183887 1.094528 3.459547 2.187123 3.933373 3.450784 0.000000 5.021573 5.354344 7.601444 7.079215 4.603266 2.607847 6.941015 4.894409 6.174697 3.806131 5.933266 4.568667 2.168364 3.451256 1.093506 3.929487 2.196747 3.455385 4.346510 0.000000 7.793334 6.574395 8.699666 6.508592 4.709937 4.642048 7.128459 6.386115 6.872227 5.128479 6.382303 5.198778 3.412226 2.169654 3.931152 1.094832 3.443823 2.181226 2.511716 5.024250 0.000000 7.461582 7.347563 9.751575 8.699050 5.685328 4.584513 8.587875 7.025539 8.141882 5.733643 7.692487 6.222530 3.412447 3.933787 2.171704 3.443733 1.094756 2.181280 5.028091 2.529662 4.350314 0.000000 8.564867 7.824018 10.193376 8.467078 5.721734 5.325664 8.656054 7.595879 8.410256 6.222649 7.862794 6.458525 3.886588 3.443837 3.443615 2.178618 2.179333 1.094734 4.354243 4.362939 2.511987 2.512961 0.000000 0.4477037 0.1836147 0.1674900 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= 220 220 220 220 220 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 7925 LenP2D= 24009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.02D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2871.40596127584 -2870.77887062166 0.627090654184 -2871.50326060703 -0.724389985368 -2871.58151508132 -0.078254474296 -2871.64339232723 -0.061877245902 -2871.65935954644 -0.015967219215 -2871.66166695368 -0.002307407241 -2871.66215053832 -0.000483584642 -2871.66217381253 -0.000023274202 -2871.66217595777 -0.000002145248 -2871.66240896180 -0.000233004023 -2871.66240684500 0.000002116793 -2871.66240968542 -0.000002840417 -2871.66240971746 -0.000000032038 -2871.66240981764 -0.000000100179 -2871.66240982304 -0.000000005404 -2871.66240982317 -0.000000000128 -2871.66240982336 -0.000000000192 -2871.66240982335 0.000000000013 -2871.66240982 19 2.864243515831e+03 -1.095187783610e+04 3.139609065526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18454286e+00 2.26283975e-01 9.21246968e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.007606957 0.030560989 -0.045707011 -0.006921541 0.037310491 0.040782456 0.034530904 -0.007492539 -0.044585938 0.035442095 -0.000839255 0.044344333 -0.034384757 -0.053443421 -0.000443417 -0.006792652 -0.000011026 -0.000878335 0.038966437 -0.081355427 0.005570957 -0.013909422 -0.041842348 0.003610504 -0.033481349 -0.013788956 0.001312944 0.022687836 0.019504270 -0.000549575 -0.039998353 0.084379436 -0.005289217 0.035576968 0.018745789 -0.001245524 -0.001823894 0.010542154 -0.004488860 0.001162077 0.003840019 0.004736059 -0.000274971 0.001903055 -0.000878792 -0.002115354 -0.005385721 0.009013889 -0.007931178 0.000296500 -0.009232708 -0.010731114 -0.004144699 0.001486210 0.001830412 0.001305748 0.003180243 0.001782741 0.002092775 -0.001626459 -0.000541350 -0.001409600 0.002424423 -0.002168440 0.000190853 -0.002125167 -0.003298138 -0.000959085 0.000588985 0.084379436 0.024095120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2871.70722473816 -2871.70725143648 -0.000026698321 -2871.70725060891 0.000000827571 -2871.70725159449 -0.000000985584 -2871.70725163995 -0.000000045456 -2871.70725165992 -0.000000019975 -2871.70725166081 -0.000000000893 -2871.70725166071 0.000000000107 -2871.70725166082 -0.000000000109 -2871.70725166 9 2.862588782880e+03 -1.083341074191e+04 3.081329610209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.748737 -100.734756 -100.731946 -100.731894 -100.731695 -18.867169 -18.798599 -10.078268 -10.066849 -10.050145 -10.040377 -10.011881 -10.005760 -9.943017 -9.940053 -9.939302 -9.938809 -9.934675 -9.227302 -9.213378 -9.210561 -9.210410 -9.210166 -7.053720 -7.040269 -7.039331 -7.038209 -7.037463 -7.037210 -7.036997 -7.025017 -7.024604 -7.022198 -7.022144 -7.021875 -7.021798 -7.021720 -7.021628 -1.054584 -0.999271 -0.894725 -0.839827 -0.825007 -0.811516 -0.780018 -0.778886 -0.759671 -0.722380 -0.711776 -0.660794 -0.653832 -0.596743 -0.585953 -0.550956 -0.541491 -0.516047 -0.480669 -0.475899 -0.460525 -0.454648 -0.440783 -0.427913 -0.424190 -0.417253 -0.410729 -0.404059 -0.397940 -0.387348 -0.372894 -0.351956 -0.346194 -0.338314 -0.330028 -0.318082 -0.314880 -0.309423 -0.302888 -0.297601 -0.293968 -0.287624 -0.282802 -0.270498 -0.263230 -0.258146 -0.247751 -0.240220 -0.142667 -0.116256 -0.094581 -0.069927 -0.065116 -0.062913 -0.040781 -0.007823 0.008646 0.030610 0.066241 0.077676 0.096712 0.108396 0.116048 0.121754 0.123616 0.126837 0.134087 0.169311 0.183755 0.192887 0.209649 0.221736 0.233642 0.244619 0.259583 0.265296 0.269867 0.285388 0.290012 0.307338 0.315180 0.319582 0.326346 0.330547 0.344292 0.347187 0.352273 0.358550 0.360975 0.368041 0.378859 0.382438 0.389996 0.406481 0.410469 0.420008 0.422855 0.427331 0.441094 0.455518 0.460722 0.468640 0.480841 0.493541 0.521029 0.553089 0.561923 0.564613 0.572497 0.584384 0.590976 0.602616 0.617258 0.629240 0.640533 0.647792 0.670609 0.677084 0.688452 0.693893 0.696723 0.709417 0.729386 0.744594 0.759248 0.778947 0.782317 0.794864 0.802820 0.833076 0.836711 0.870260 0.879366 0.892986 0.909489 0.919051 0.929519 0.942141 0.949862 0.970297 1.009365 1.014999 1.031288 1.087931 1.091793 1.132662 1.182006 1.197920 1.215077 1.244723 1.315141 1.456129 1.632609 1.761926 5.818862 5.833173 5.851524 5.852368 5.860911 5.867205 5.872156 5.876614 5.882469 5.889783 5.892175 5.907496 5.914473 5.931990 5.951521 8.528290 8.648603 8.788711 8.808278 8.865818 22.239649 22.266044 22.458734 22.477024 22.486549 22.525005 22.560883 22.597059 22.627806 22.639092 22.735421 41.490102 41.525961 217.394264 217.529499 217.678827 217.702941 217.784325 137.016837 137.016892 137.016954 137.016882 137.016923 29.114597 29.116491 15.960208 15.959428 15.955736 15.955217 15.954183 15.956957 15.954525 15.954489 15.956094 15.956194 15.956166 21.398828 21.398489 21.398449 21.398614 21.398620 20.478791 20.478241 20.498190 20.499278 20.478086 20.478664 20.478616 20.498166 20.498769 20.498103 20.498225 20.498230 20.498663 20.498859 20.498553 2.574816 2.630559 1.878838 2.513094 2.473634 1.764237 3.023755 2.632162 3.142283 1.835497 1.625580 2.304322 2.252300 1.956260 1.516881 1.867664 1.521066 1.735173 1.451789 1.640191 1.831885 1.710767 1.895322 1.599772 1.858264 1.943849 1.406970 2.100251 1.849663 1.778552 2.009742 1.401784 1.767642 1.541659 1.917327 2.284384 2.291829 2.302232 2.400815 2.312892 2.485774 2.491185 2.553261 2.648566 1.956054 1.236021 2.399854 1.772769 2.243812 2.566542 2.831535 1.412015 1.577872 2.979269 2.825595 2.311711 2.591951 2.509638 1.829409 1.739255 2.060057 1.241468 1.225968 1.420142 1.648426 2.359298 1.677413 2.307060 1.797799 0.970993 1.476387 1.471659 1.264990 1.542629 1.575968 1.394143 1.645547 1.848700 1.707548 1.678950 2.248162 1.832178 1.996871 1.862241 1.864664 1.768881 1.751333 1.764431 1.782193 1.843865 2.061686 1.666528 2.317916 2.103561 2.192414 1.905031 2.111228 1.963074 2.455030 1.956719 2.157175 2.369842 2.221672 2.532105 2.994554 2.896088 2.837468 2.655507 2.487010 2.764413 3.399353 2.347012 2.711995 2.400333 2.983262 2.938403 2.734927 2.935509 2.944892 3.046412 2.975225 3.145015 3.000638 2.821507 2.881133 2.859312 3.053554 3.062817 3.035610 2.946745 3.096892 2.942162 3.010282 2.956848 2.940951 3.005320 2.900533 2.971179 3.079531 3.096823 3.263166 3.145427 3.404016 3.369616 3.276313 2.742409 3.624220 3.906593 2.969538 3.124950 3.105779 2.898768 5.176821 5.473465 16.523911 16.522852 16.513919 16.560055 16.526344 16.551623 16.560486 16.524108 16.536651 16.519067 16.522193 16.563857 16.578073 16.511435 16.530061 34.728268 34.780742 34.825545 34.844842 34.921808 57.408401 57.407374 57.408166 57.412644 57.405005 57.405455 57.372144 57.393004 57.390643 57.396087 57.381907 105.843332 105.840949 561.606852 561.756190 561.918474 561.949559 562.047642 2.862588782880D+03 PT4299.900S 2018-02-20T01:14:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl O O C C C C C C C C C C C H H H H H 0.195756 0.191862 0.190522 0.189603 0.140222 -0.209580 -0.083962 -0.766771 -0.689973 0.736527 0.396248 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74388 1.22395 0.97513 1.01073 1.09587 0.91464 1.80263 1.80092 1.78273 0.22723 0.22746 0.22950 0.92291 0.90035 0.66202 0.93049 0.89922 0.54648 0.74387 1.22396 0.97509 1.01042 1.09792 0.90814 1.80311 1.78732 1.79608 0.22696 0.22873 0.22774 0.93174 0.72537 0.83995 0.93669 0.63590 0.77078 0.74387 1.22396 0.97508 1.01032 1.09950 0.90695 1.78269 1.80297 1.80092 0.22908 0.22690 0.22710 0.66678 0.93088 0.90429 0.53780 0.92313 0.86332 0.74388 1.22396 0.97501 1.01097 1.09548 0.91442 1.80308 1.80347 1.77977 0.22721 0.22722 0.22986 0.92875 0.93316 0.62305 0.93743 0.95207 0.49398 0.74386 1.22397 0.97533 1.00888 1.10278 0.91231 1.79594 1.78940 1.80146 0.22733 0.22797 0.22736 0.84254 0.75797 0.90713 0.77840 0.66616 0.92484 1.13225 0.85940 0.94347 0.89751 0.97958 1.22254 1.25429 0.13470 0.37969 0.43279 1.13259 0.85905 0.98824 0.85391 1.25077 1.12161 0.98065 0.35005 0.25339 0.32965 1.17468 0.81372 0.69935 1.00485 0.89222 0.80353 0.74467 0.15685 0.13304 0.20401 1.17472 0.81367 0.70810 0.91817 0.79333 0.90340 0.73698 0.16414 0.16155 0.15852 1.17442 0.81403 0.77416 0.20563 0.80410 0.91279 0.81041 -0.16931 -0.15667 0.14242 1.17457 0.81389 0.78892 0.24004 0.88854 0.86255 0.72933 -0.01944 0.00836 0.12561 1.17438 0.81399 0.73658 0.67976 0.86386 0.84638 0.86756 0.14716 0.02312 0.26924 1.17448 0.81400 0.77697 0.31571 0.75252 0.84669 0.92507 -0.07897 0.13951 -0.05138 1.17435 0.81411 0.75360 0.52650 0.94011 0.80921 0.87950 0.12403 0.20976 0.11662 1.17436 0.81411 0.75276 0.55421 0.90224 0.81655 0.90743 0.03669 0.22181 0.19280 1.17442 0.81415 0.75771 0.52735 0.89953 0.79210 0.90924 -0.04183 0.21594 0.14606 1.17443 0.81416 0.75864 0.51919 0.92173 0.78600 0.89263 0.08268 0.17606 0.06325 1.17442 0.81418 0.75644 0.53466 0.93342 0.79169 0.87833 0.12509 0.19492 0.03469 0.51154 0.21743 0.50989 0.22298 0.51412 0.24632 0.51427 0.24593 0.51433 0.24671 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 Cl Cl Cl Cl Cl O O C C C C C C C C C C C H H H H H 0.103849 0.130223 0.144447 0.097245 0.086373 -0.236217 -0.119912 -0.626938 -0.532587 0.688033 0.387632 -0.422010 0.385394 -0.347783 -0.372953 -0.194673 -0.188772 -0.237842 0.271029 0.267135 0.239557 0.239805 0.238963 0.00000 -2.27053514e+00 2.41536973e-01 2.09581436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7711 0.6139 0.5327 5.8281 -132.0591 -146.9503 -131.3948 7.5901 -0.4529 -3.7295 4.7423 -10.1489 5.4066 7.5901 -0.4529 -3.7295 -341.8686 -52.8587 -1.7207 -94.4762 -9.8228 -9.8896 -88.4445 -23.2757 2.9232 10.5289 -5621.8553 -1779.6010 -1050.1014 -168.7373 24.6687 -251.4462 47.3678 33.5175 6.1350 -1388.8026 -1137.1363 -463.1847 -56.1075 23.3164 -89.5471 0 -2871.7072517 5.983E-9 3.639E-5 3.5257587,-7.5454592,4.0197006,5.6430314,-0.336745,-2.772812 C01[X(C11H5Cl5O2)] -2.2705351 0.241537 0.2095814 @ -0.000025707 -0.000013765 0.000057006 0.000000208 0.000014873 0.000018383 -0.000004901 -0.000007356 0.000005736 -0.000000948 -0.000008295 -0.000075441 0.000006331 0.000002603 0.000000482 -0.000062556 0.000093649 0.000001351 -0.000010096 0.000007885 0.000010387 -0.000058844 0.000016203 -0.000126344 0.000058870 -0.000016678 0.000107386 0.000131866 -0.000058453 0.000022079 0.000021827 -0.000028201 -0.000075032 -0.000046662 0.000013895 0.000014174 -0.000024658 -0.000019274 -0.000013925 0.000007026 0.000004055 0.000003752 0.000001096 -0.000003180 0.000010998 0.000006593 -0.000000596 0.000005837 -0.000007455 0.000002257 0.000015363 0.000002440 0.000002088 -0.000003603 0.000006726 -0.000006035 -0.000003018 -0.000003420 0.000002856 0.000005842 0.000002448 -0.000003562 0.000001842 -0.000001730 0.000004220 0.000008335 0.000001545 0.000000809 0.000008411 341.3814999999999 AuxInfo=1/0/N:18,16,17,14,15,13,12,11,10,9,8,5,3,4,1,2,7,6/E:(2,3)(4,5)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.1/rA:23ClClClClClOO1CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s1s2;s3s4s8;s6s8;s7s9;s5s10s11;s6;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000260199 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H5Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.3814999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,12,11,10,9,8,5,3,4,1,2,7,6/E:(2,3)(4,5)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.1/rA:23ClClClClClOO1CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s1s2;s3s4s8;s6s8;s7s9;s5s10s11;s6;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7220.inp" -scrdir="/scratch/" chk=000260199-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000556 0.000095 0.022071 0.007910 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.938904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2017.7850842227 230 512 230 86 86 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 23 23 23 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 0 341.3814999999999 AuxInfo=1/0/N:18,16,17,14,15,13,12,11,10,9,8,5,3,4,1,2,7,6/E:(2,3)(4,5)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.1/rA:23ClClClClClOO1CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s1s2;s3s4s8;s6s8;s7s9;s5s10s11;s6;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012019 0.000000 3.209598 3.900859 0.000000 4.528351 3.202245 3.015549 0.000000 4.975059 5.583979 5.607652 4.884396 0.000000 3.287501 3.063743 5.246850 4.485659 3.411266 0.000000 4.451566 5.277616 3.190947 3.422356 3.216717 4.869914 0.000000 1.892896 1.848342 2.879640 2.843513 4.120375 2.445961 3.651937 0.000000 2.855099 2.890630 1.827935 1.891512 4.124769 3.681954 2.511428 1.565542 0.000000 2.749862 2.814384 4.049854 3.420958 2.840660 1.356769 3.563571 1.520056 2.416679 0.000000 3.508038 4.104598 2.844620 2.739619 2.831716 3.701882 1.245873 2.463842 1.567446 2.363763 0.000000 3.487840 3.946246 4.010202 3.409907 1.778261 2.508714 2.456626 2.387444 2.415931 1.382149 1.475237 0.000000 4.700502 4.238109 6.494472 5.300609 3.339497 1.443023 5.584862 3.776013 4.802731 2.457312 4.534623 3.137829 0.000000 5.637641 4.659822 6.836304 5.053482 3.382647 2.479647 5.628496 4.325117 5.028166 3.034492 4.677361 3.383303 1.408386 0.000000 5.375172 5.274033 7.599053 6.667079 4.146464 2.415765 6.685658 4.854385 6.008207 3.595935 5.686963 4.251843 1.405396 2.471654 0.000000 6.983310 5.987860 8.220896 6.312495 4.202309 3.751325 6.780825 5.734974 6.404932 4.412656 5.939345 4.627696 2.418123 1.412280 2.836340 0.000000 6.776240 6.473676 8.861282 7.655920 4.836023 3.711184 7.675769 6.141728 7.194860 4.814312 6.758344 5.292633 2.418329 2.839035 1.412858 2.450636 0.000000 7.474138 6.779998 9.136141 7.507281 4.859700 4.231246 7.718095 6.512026 7.365851 5.144184 6.867108 5.448854 2.791857 2.454138 2.453002 1.414625 1.414773 0.000000 5.524303 4.250651 6.221190 4.127437 3.351848 2.729348 5.054267 3.948127 4.395725 2.843352 4.126105 3.063291 2.183887 1.094528 3.459547 2.187124 3.933373 3.450784 0.000000 5.021573 5.354344 7.601443 7.079215 4.603266 2.607847 6.941014 4.894409 6.174697 3.806131 5.933267 4.568666 2.168364 3.451255 1.093506 3.929487 2.196747 3.455385 4.346510 0.000000 7.793335 6.574395 8.699667 6.508593 4.709937 4.642048 7.128459 6.386116 6.872227 5.128480 6.382304 5.198779 3.412226 2.169655 3.931152 1.094832 3.443823 2.181226 2.511717 5.024250 0.000000 7.461582 7.347562 9.751575 8.699049 5.685328 4.584512 8.587875 7.025539 8.141882 5.733642 7.692488 6.222529 3.412447 3.933787 2.171703 3.443733 1.094757 2.181280 5.028091 2.529662 4.350314 0.000000 8.564867 7.824018 10.193376 8.467079 5.721734 5.325664 8.656053 7.595879 8.410256 6.222648 7.862794 6.458525 3.886588 3.443837 3.443615 2.178617 2.179333 1.094734 4.354243 4.362939 2.511987 2.512961 0.000000 C11H5Cl5O2 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 0 341.3814999999999 AuxInfo=1/0/N:18,16,17,14,15,13,12,11,10,9,8,5,3,4,1,2,7,6/E:(2,3)(4,5)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.1/rA:23ClClClClClOO1CCC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s1s2;s3s4s8;s6s8;s7s9;s5s10s11;s6;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4477037 0.1836147 0.1674900 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= 9591 NPrTT= 46141 LenC2= 7925 LenP2D= 24009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.02D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2871.44447806634 -2870.22492448078 1.219553585555 -2871.24266365466 -1.017739173873 -2871.66446824860 -0.421804593941 -2871.67263037412 -0.008162125521 -2871.70467669800 -0.032046323883 -2871.70631683902 -0.001640141017 -2871.70705169525 -0.000734856237 -2871.70714153153 -0.000089836278 -2871.70716551806 -0.000023986530 -2871.70717143358 -0.000005915515 -2871.70729224245 -0.000120808870 -2871.70729251687 -0.000000274426 -2871.70729210736 0.000000409511 -2871.70729277991 -0.000000672546 -2871.70729290530 -0.000000125389 -2871.70729290866 -0.000000003359 -2871.70729290886 -0.000000000206 -2871.70729290890 -0.000000000042 -2871.70729290891 -0.000000000007 -2871.70729291 20 2.862588591138e+03 -1.083341049610e+04 3.081329527831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206399. IVT= 180424 IEndB= 180424 NGot= 939524096 MDV= 586480778 LenX= 586480778 LenY= 586427437 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= 26565 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359033277. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.72D-14 1.39D-09 XBig12= 4.68D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.72D-14 1.39D-09 XBig12= 2.22D+02 2.73D+00. 69 vectors produced by pass 2 Test12= 1.72D-14 1.39D-09 XBig12= 1.36D+00 1.92D-01. 69 vectors produced by pass 3 Test12= 1.72D-14 1.39D-09 XBig12= 3.25D-03 4.94D-03. 66 vectors produced by pass 4 Test12= 1.72D-14 1.39D-09 XBig12= 2.75D-06 1.73D-04. 24 vectors produced by pass 5 Test12= 1.72D-14 1.39D-09 XBig12= 5.05D-10 1.90D-06. 3 vectors produced by pass 6 Test12= 1.72D-14 1.39D-09 XBig12= 9.16D-14 6.30D-08. 1 vectors produced by pass 7 Test12= 1.72D-14 1.39D-09 XBig12= 2.83D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.855 -3.789 154.061 5.105 9.750 146.190 400.442 -29.524 362.734 18.650 28.298 307.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1639S 2018-02-20T01:21:48.000+01:00 -100.74874 -100.73476 -100.73196 -100.73188 -100.73170 -18.86717 -18.79860 -10.07827 -10.06685 -10.05014 -10.04038 -10.01188 -10.00575 -9.94302 -9.94006 -9.93931 -9.93882 -9.93468 -9.22730 -9.21338 -9.21055 -9.21042 -9.21017 -7.05372 -7.04027 -7.03933 -7.03821 -7.03745 -7.03722 -7.03700 -7.02502 -7.02460 -7.02221 -7.02213 -7.02188 -7.02181 -7.02171 -7.02163 -1.05458 -0.99927 -0.89472 -0.83983 -0.82501 -0.81152 -0.78002 -0.77889 -0.75967 -0.72238 -0.71177 -0.66079 -0.65383 -0.59674 -0.58595 -0.55096 -0.54149 -0.51605 -0.48067 -0.47590 -0.46052 -0.45465 -0.44078 -0.42791 -0.42419 -0.41725 -0.41072 -0.40406 -0.39794 -0.38735 -0.37289 -0.35196 -0.34620 -0.33831 -0.33003 -0.31809 -0.31488 -0.30943 -0.30289 -0.29760 -0.29396 -0.28762 -0.28280 -0.27050 -0.26323 -0.25814 -0.24775 -0.24022 -0.14267 -0.11626 -0.09458 -0.06993 -0.06511 -0.06291 -0.04078 -0.00782 0.00864 0.03060 0.06624 0.07766 0.09670 0.10839 0.11604 0.12175 0.12360 0.12684 0.13408 0.16931 0.18375 0.19287 0.20965 0.22174 0.23364 0.24461 0.25959 0.26525 0.26983 0.28534 0.29002 0.30734 0.31518 0.31957 0.32634 0.33055 0.34429 0.34711 0.35223 0.35855 0.36097 0.36803 0.37886 0.38240 0.38999 0.40651 0.41044 0.41998 0.42284 0.42734 0.44111 0.45553 0.46073 0.46863 0.48085 0.49353 0.52101 0.55308 0.56194 0.56463 0.57248 0.58439 0.59096 0.60263 0.61728 0.62929 0.64059 0.64776 0.67063 0.67706 0.68843 0.69387 0.69674 0.70943 0.72938 0.74460 0.75924 0.77895 0.78227 0.79487 0.80284 0.83309 0.83673 0.87026 0.87935 0.89298 0.90948 0.91906 0.92952 0.94213 0.94986 0.97031 1.00935 1.01501 1.03128 1.08788 1.09176 1.13265 1.18203 1.19790 1.21508 1.24470 1.31513 1.45612 1.63261 1.76192 5.81885 5.83317 5.85155 5.85237 5.86090 5.86720 5.87215 5.87660 5.88247 5.88978 5.89215 5.90750 5.91448 5.93198 5.95152 8.52828 8.64860 8.78871 8.80827 8.86583 22.23965 22.26604 22.45873 22.47702 22.48655 22.52500 22.56088 22.59706 22.62780 22.63908 22.73542 41.49010 41.52596 217.39426 217.52950 217.67882 217.70294 217.78433 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 Cl Cl Cl Cl Cl O O C C C C C C C C C C C H H H H H 0.103899 0.130338 0.144405 0.097210 0.086372 -0.236257 -0.119928 -0.627264 -0.532336 0.688073 0.387571 -0.422066 0.385467 -0.347743 -0.373013 -0.194688 -0.188750 -0.237850 0.271058 0.267165 0.239565 0.239802 0.238970 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 Cl Cl Cl Cl Cl O O C C C C C C C C C C C 0.103899 0.130338 0.144405 0.097210 0.086372 -0.236257 -0.119928 -0.627264 -0.532336 0.688073 0.387571 -0.422066 0.385467 -0.076685 -0.105849 0.044877 0.051052 0.001120 0.00000 2.21913865e+00 -5.31892942e-01 2.22958851e-01 2.36854587e+02 -3.78893001e+00 1.54061164e+02 5.10523382e+00 9.74993817e+00 1.46190223e+02 -0.0028 -0.0021 -0.0018 1.2688 4.9699 7.3086 23.9080 35.7290 46.9933 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 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 23.8782 35.7069 46.9897 60.0553 84.9366 132.5824 144.8832 154.7185 159.0156 176.6327 196.0664 212.7267 230.1266 244.4442 279.5175 293.4388 333.1939 346.4431 350.4159 388.2193 409.2720 469.6176 520.1408 562.1234 598.3668 612.5755 620.9318 665.1193 687.2348 705.2549 738.9580 753.3505 776.3453 791.3598 803.4372 833.3252 913.0364 940.6752 971.4204 987.5244 995.0449 1017.3517 1031.3252 1043.6083 1079.6361 1141.9843 1173.3106 1177.9528 1196.3738 1265.5428 1311.2897 1386.5232 1445.5431 1468.7960 1571.7819 1597.3753 1611.8173 1666.5013 3141.0170 3149.6938 3160.8582 3171.7505 3182.0546 10.8758 4.6123 9.1546 13.4693 11.0853 16.6642 19.6645 18.7848 9.6897 13.5877 23.9264 16.2869 20.5827 8.3316 21.5931 20.1335 9.3797 15.0842 26.9959 12.3405 2.8786 4.2338 6.7638 9.7482 9.0747 7.7391 12.1970 10.3782 2.4298 9.4395 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