Gaussian 09 GINC-KIMIK2064 CBGUSER 000228510 EM64L-G09RevD.01 6-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 317.36009999999993 0 1 AuxInfo=1/0/N:16,11,15,14,12,13,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:21ClClClClClOO1C3C3C3CC3C3C3C3CHHHHH/rB:;;;;;;s6;s1s8;s2s8;;s3s10;s4s9;s5s12s13;s6s7s11;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5623.inp" -scrdir="/scratch/" chk=000228510.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 16 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 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 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 (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 1 2 3 4 5 6 6 7 8 8 9 10 11 11 11 11 12 13 16 16 16 9 10 12 13 14 8 15 15 9 10 13 12 15 16 17 18 14 14 19 20 21 1.6979 1.6979 1.7015 1.7015 1.7019 1.3794 1.4228 1.1945 1.4049 1.4049 1.401 1.4009 1.4985 1.5209 1.1148 1.1148 1.4037 1.4037 1.0991 1.0973 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 1 1 8 2 2 8 15 15 15 16 16 17 3 3 10 4 4 9 5 5 12 6 6 7 11 11 11 19 19 20 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 9 10 10 8 13 13 8 12 12 16 17 18 17 18 18 10 14 14 9 14 14 12 13 13 7 11 11 19 20 21 20 21 21 120.3488 119.3915 119.391 121.0345 119.4086 121.3226 119.2678 119.4077 121.3223 119.269 111.0347 109.3209 109.3932 111.068 111.0695 104.7572 120.0775 119.889 120.0334 120.0771 119.8885 120.0344 119.8211 119.8211 120.3578 120.714 105.3233 133.9627 111.8496 111.0384 111.8426 107.5383 106.7771 107.5451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 6 6 10 10 6 6 9 9 1 1 8 8 2 2 8 8 16 16 17 17 18 18 15 15 15 17 17 17 18 18 18 3 3 10 10 4 4 9 9 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 15 15 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 9 10 7 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 5 13 5 13 5 12 5 12 -92.4461 92.4177 0.0488 -179.9269 5.2239 -174.4202 -179.722 0.6339 -5.2258 174.4197 179.7201 -0.6344 0.0823 -179.9709 179.7194 -0.3339 -0.0812 179.9734 -179.7197 0.3349 -179.0533 0.9758 58.0618 -121.9092 -56.1169 123.9122 59.9914 -179.8708 -59.729 -178.1372 -57.9993 62.1425 -61.9734 58.1644 178.3063 0.0075 -179.9906 179.953 -0.0451 -0.0067 179.9914 -179.9536 0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 8001 NPrTT= 38021 LenC2= 6546 LenP2D= 19910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00489 0.00783 0.01387 0.01951 0.02023 0.02041 0.02043 0.02045 0.02052 0.02055 0.02062 0.02068 0.02206 0.03678 0.04489 0.05270 0.05603 0.05688 0.09415 0.13271 0.15692 0.15992 0.16013 0.16847 0.20863 0.22434 0.24970 0.24998 0.25000 0.25000 0.25000 0.25000 0.25003 0.25123 0.25321 0.25824 0.26132 0.30470 0.31359 0.32127 0.32373 0.33772 0.33786 0.34073 0.34205 0.35685 0.35715 0.36145 0.41739 0.41805 0.42328 0.44892 0.45045 0.45144 0.49133 0.50063 1.03801 RFO step: Lambda=-2.96183641D-07. 1 2 0.00090506 0.00000048 0.00000041 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.39501 3.39510 3.39474 3.39475 3.39518 2.65741 2.74194 2.33683 2.66954 2.66954 2.66854 2.66852 2.85646 2.90733 2.09211 2.09171 2.67604 2.67604 2.08473 2.08545 2.08468 2.06353 2.09588 2.09577 2.08972 2.06782 2.11504 2.10032 2.06774 2.11508 2.10037 1.96889 1.87558 1.87703 1.94675 1.94785 1.84114 2.09476 2.09835 2.09007 2.09475 2.09833 2.09011 2.09369 2.09373 2.09577 2.13026 1.89240 2.26052 1.94051 1.92006 1.94056 1.89184 1.87715 1.89208 -1.60275 1.60375 0.00219 -3.13916 0.07036 -3.07099 -3.13590 0.00593 -0.07044 3.07087 3.13583 -0.00605 -0.00243 3.13993 3.13891 -0.00191 0.00264 -3.13974 -3.13866 0.00214 -3.12711 0.01474 1.00309 -2.13824 -0.97170 2.17015 1.05014 -3.13714 -1.04090 -3.12008 -1.02418 1.07206 -1.06551 1.03039 3.12663 0.00042 -3.14048 -3.14038 0.00191 -0.00056 3.14035 3.14026 -0.00202 0.00003 0.00003 -0.00015 -0.00015 -0.00015 -0.00006 0.00007 -0.00003 0.00003 0.00003 0.00008 0.00008 0.00001 -0.00001 -0.00002 -0.00003 0.00011 0.00011 0.00003 0.00003 0.00003 0.00014 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00027 -0.00027 -0.00015 -0.00015 -0.00015 -0.00002 0.00011 -0.00003 0.00006 0.00006 0.00012 0.00012 0.00000 -0.00003 -0.00004 -0.00004 0.00008 0.00008 0.00005 0.00003 0.00005 0.00031 -0.00009 -0.00009 0.00019 0.00012 0.00001 -0.00013 0.00012 0.00001 -0.00013 0.00002 -0.00011 -0.00011 0.00006 0.00008 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00014 -0.00006 -0.00008 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00007 -0.00014 -0.00012 0.00021 -0.00008 -0.00012 0.00012 0.00007 0.00008 0.00013 -0.00012 -0.00007 -0.00006 -0.00006 -0.00001 -0.00001 0.00006 0.00006 0.00001 0.00001 -0.00021 0.00016 -0.00022 0.00014 -0.00018 0.00019 -0.00001 -0.00002 -0.00003 -0.00009 -0.00010 -0.00012 0.00007 0.00005 0.00004 0.00000 0.00005 0.00000 0.00005 0.00001 -0.00005 0.00000 -0.00005 0.00027 0.00027 -0.00046 -0.00046 -0.00046 -0.00014 -0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 0.00015 0.00015 0.00003 0.00004 0.00003 0.00021 0.00013 0.00006 -0.00021 -0.00014 -0.00007 0.00021 -0.00016 -0.00005 0.00021 0.00013 0.00016 0.00018 -0.00018 -0.00016 -0.00014 0.00012 -0.00002 -0.00011 0.00012 -0.00002 -0.00011 -0.00001 0.00000 0.00001 -0.00006 0.00015 -0.00010 -0.00004 0.00008 -0.00003 0.00001 -0.00003 0.00001 0.00041 0.00066 -0.00010 0.00004 -0.00042 0.00048 -0.00065 0.00024 0.00035 -0.00049 0.00058 -0.00026 0.00001 0.00070 -0.00092 -0.00022 0.00007 -0.00060 0.00094 0.00026 0.00031 0.00047 0.00033 0.00049 0.00033 0.00048 0.00008 0.00011 0.00016 0.00025 0.00029 0.00033 -0.00014 -0.00010 -0.00006 0.00032 -0.00092 0.00099 -0.00024 -0.00032 0.00092 -0.00101 0.00022 0.00000 0.00000 -0.00061 -0.00060 -0.00061 -0.00016 0.00009 -0.00009 0.00006 0.00004 0.00012 0.00012 -0.00006 -0.00004 -0.00006 -0.00006 0.00022 0.00023 0.00008 0.00008 0.00007 0.00052 0.00004 -0.00003 -0.00001 -0.00002 -0.00006 0.00007 -0.00004 -0.00004 0.00008 0.00015 0.00005 0.00007 -0.00012 -0.00008 -0.00008 0.00011 -0.00003 -0.00009 0.00011 -0.00003 -0.00009 -0.00002 -0.00001 0.00004 0.00008 0.00009 -0.00017 -0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00048 0.00052 -0.00022 0.00026 -0.00050 0.00035 -0.00054 0.00031 0.00042 -0.00036 0.00046 -0.00033 -0.00005 0.00064 -0.00093 -0.00023 0.00013 -0.00054 0.00094 0.00027 0.00010 0.00062 0.00011 0.00064 0.00015 0.00067 0.00007 0.00009 0.00012 0.00016 0.00018 0.00021 -0.00008 -0.00005 -0.00002 0.00031 -0.00086 0.00099 -0.00019 -0.00031 0.00087 -0.00101 0.00017 3.39501 3.39510 3.39413 3.39415 3.39457 2.65725 2.74202 2.33674 2.66960 2.66959 2.66866 2.66864 2.85640 2.90729 2.09206 2.09165 2.67626 2.67626 2.08481 2.08553 2.08476 2.06405 2.09592 2.09574 2.08971 2.06780 2.11498 2.10040 2.06770 2.11504 2.10045 1.96904 1.87563 1.87710 1.94663 1.94778 1.84106 2.09488 2.09833 2.08998 2.09486 2.09830 2.09002 2.09367 2.09371 2.09580 2.13034 1.89250 2.26035 1.94048 1.92009 1.94054 1.89186 1.87714 1.89210 -1.60226 1.60427 0.00197 -3.13890 0.06986 -3.07064 -3.13644 0.00624 -0.07001 3.07051 3.13629 -0.00638 -0.00249 3.14057 3.13798 -0.00214 0.00278 -3.14028 -3.13772 0.00241 -3.12702 0.01536 1.00320 -2.13760 -0.97155 2.17083 1.05021 -3.13705 -1.04077 -3.11993 -1.02400 1.07227 -1.06559 1.03034 3.12661 0.00074 -3.14134 -3.13938 0.00172 -0.00087 3.14121 3.13925 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000040 0.003753 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.306653e-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 1 2 3 4 5 6 6 7 8 8 9 10 11 11 11 11 12 13 16 16 16 9 10 12 13 14 8 15 15 9 10 13 12 15 16 17 18 14 14 19 20 21 1.7966 1.7966 1.7964 1.7964 1.7967 1.4062 1.451 1.2366 1.4127 1.4127 1.4121 1.4121 1.5116 1.5385 1.1071 1.1069 1.4161 1.4161 1.1032 1.1036 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 6 6 9 1 1 8 2 2 8 15 15 15 16 16 17 3 3 10 4 4 9 5 5 12 6 6 7 11 11 11 19 19 20 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 9 10 10 8 13 13 8 12 12 16 17 18 17 18 18 10 14 14 9 14 14 12 13 13 7 11 11 19 20 21 20 21 21 118.2314 120.0852 120.0787 119.7321 118.4774 121.1828 120.3397 118.4725 121.1849 120.3426 112.8089 107.4628 107.5462 111.5408 111.6037 105.4897 120.0212 120.2268 119.752 120.0204 120.2254 119.7542 119.9598 119.9617 120.0785 122.0548 108.4268 129.5184 111.1831 110.0113 111.1861 108.3943 107.5528 108.4083 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 8 8 6 6 10 10 6 6 9 9 1 1 8 8 2 2 8 8 16 16 17 17 18 18 15 15 15 17 17 17 18 18 18 3 3 10 10 4 4 9 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 8 8 15 15 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 9 10 7 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 5 13 5 13 5 12 5 -91.8306 91.8879 0.1257 -179.8605 4.0315 -175.9546 -179.6741 0.3398 -4.0358 175.9481 179.6696 -0.3465 -0.1395 179.9049 179.8463 -0.1094 0.1515 -179.8938 -179.832 0.1227 -179.1704 0.8447 57.4728 -122.5121 -55.6745 124.3406 60.1687 -179.7449 -59.6391 -178.7677 -58.6813 61.4245 -61.0492 59.0371 179.143 0.0243 -179.9362 -179.9303 0.1092 -0.0319 179.9286 179.9237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.36009999999993 AuxInfo=1/0/N:16,11,15,14,12,13,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:21ClClClClClOO1C3C3C3CC3C3C3C3CHHHHH/rB:;;;;;;s6;s1s8;s2s8;;s3s10;s4s9;s5s12s13;s6s7s11;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353386 0.000000 6.213359 3.136404 0.000000 3.136398 6.213359 5.373948 0.000000 5.389749 5.389758 3.097870 3.097859 0.000000 2.931277 2.931260 5.093177 5.093185 5.868018 0.000000 3.744134 3.744529 5.783562 5.783281 6.554706 2.277511 0.000000 2.683138 2.683147 3.990688 3.990680 4.492277 1.379374 2.734687 0.000000 1.697880 3.997148 4.515702 2.692001 3.992773 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-0.00371 0.00550 -0.00918 -0.03866 -0.00559 0.00889 -0.12031 0.02176 0.07903 0.06397 -0.00073 0.00602 0.00828 -0.00185 -0.00171 -0.00129 -0.00074 0.00126 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97469 1.00916 1.09570 0.91332 1.79843 1.78807 1.80221 0.22695 0.22781 0.22716 0.87718 0.74525 0.91892 0.79654 0.59446 0.93261 0.74382 1.22403 0.97469 1.00916 1.09569 0.91330 1.79850 1.78800 1.80222 0.22695 0.22781 0.22716 0.87802 0.74434 0.91899 0.79782 0.59315 0.93270 0.74383 1.22402 0.97471 1.00924 1.09550 0.91325 1.79886 1.78778 1.80209 0.22690 0.22788 0.22729 0.88289 0.74109 0.91621 0.79672 0.59080 0.93707 0.74383 1.22402 0.97471 1.00924 1.09550 0.91325 1.79892 1.78771 1.80210 0.22690 0.22789 0.22729 0.88375 0.74018 0.91627 0.79794 0.58947 0.93716 0.74383 1.22402 0.97470 1.00927 1.09567 0.91211 1.78236 1.80458 1.80177 0.22838 0.22638 0.22731 0.67151 0.95644 0.91216 0.49024 0.89657 0.93084 1.13228 0.85935 0.94176 0.89857 0.98569 1.29742 1.18068 0.14759 0.47405 0.37484 1.13247 0.85916 0.97930 0.82817 1.29000 1.00937 1.10966 0.38825 0.34820 0.20511 1.17428 0.81396 0.76581 0.19100 0.78073 0.93444 0.86404 -0.03417 -0.46140 0.15650 1.17425 0.81390 0.73948 0.66176 0.90835 0.85051 0.87693 0.10341 0.02465 0.25293 1.17425 0.81390 0.73950 0.66157 0.90872 0.85008 0.87697 0.10382 0.02390 0.25300 1.17421 0.81423 0.72506 0.63815 0.84918 0.94006 0.90886 0.07169 0.21669 0.14486 1.17425 0.81390 0.73834 0.62269 0.90665 0.84654 0.87739 -0.02648 -0.07037 0.23538 1.17425 0.81390 0.73834 0.62265 0.90700 0.84616 0.87742 -0.02641 -0.07045 0.23540 1.17425 0.81391 0.73640 0.65083 0.81740 0.93479 0.87750 -0.04571 -0.03727 0.23044 1.17467 0.81390 0.81438 0.23626 0.88444 0.71761 0.84346 0.04644 0.14928 0.06793 1.17419 0.81441 0.72438 0.67956 0.88886 0.93710 0.90193 0.16563 0.23096 0.15461 0.50126 0.24235 0.50130 0.24223 0.51079 0.25718 0.51286 0.26035 0.51073 0.25678 2.2251 0.0075 -1.4225 2.6410 -113.7272 -125.0687 -129.9844 0.0351 -3.4840 -0.0041 9.1996 -2.1419 -7.0576 0.0351 -3.4840 -0.0041 216.8829 0.3377 -10.5984 56.9471 0.2554 -10.0897 43.2141 0.0885 -0.5446 -0.0212 -4831.4196 -2396.0993 -314.7490 0.6687 -74.2721 0.0742 -0.7396 -51.7981 -0.5332 -1234.6993 -923.2684 -461.2550 -0.3078 -15.1628 -0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.36009999999993 AuxInfo=1/0/N:16,11,15,14,12,13,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:21ClClClClClOO1C3C3C3CC3C3C3C3CHHHHH/rB:;;;;;;s6;s1s8;s2s8;;s3s10;s4s9;s5s12s13;s6s7s11;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510714 0.000000 6.419184 3.241246 0.000000 3.241161 6.419185 5.571061 0.000000 5.579572 5.579614 3.217698 3.217712 0.000000 2.997798 2.997558 5.223583 5.223689 6.029386 0.000000 3.818146 3.822886 5.860154 5.856734 6.641076 2.353516 0.000000 2.764686 2.764660 4.104390 4.104381 4.625153 1.406240 2.779036 0.000000 1.796562 4.085719 4.623057 2.785610 4.102159 2.442290 3.463002 1.412662 0.000000 4.085720 1.796611 2.785602 4.623011 4.102113 2.442210 3.465397 1.412661 2.443492 0.000000 4.458026 4.453924 7.254477 7.256894 8.301537 2.403481 2.488550 3.724751 4.585952 4.584256 0.000000 4.622864 2.801650 1.796419 4.110592 2.788268 3.733367 4.538255 2.450541 2.826642 1.412118 5.941285 0.000000 2.801590 4.622859 4.110597 1.796426 2.788292 3.733414 4.536342 2.450520 1.412132 2.826589 5.942580 2.453725 0.000000 4.114086 4.114127 2.791737 2.791722 1.796651 4.233040 4.987991 2.828505 2.446281 2.446243 6.515301 1.416100 1.416098 0.000000 3.557259 3.557912 5.993050 5.992483 6.888217 1.450972 1.236597 2.452183 3.327520 3.327904 1.511575 4.604791 4.604473 5.124985 0.000000 5.502917 5.520393 8.315929 8.303990 9.394466 3.794451 2.931901 4.982676 5.762845 5.770332 1.538491 7.081076 7.074912 7.650242 2.540638 0.000000 5.131024 4.057156 7.101245 7.771842 8.502656 2.597713 3.166811 3.935550 5.010022 4.552568 1.107099 5.961439 6.319135 6.719075 2.124827 2.200766 0.000000 4.068238 5.109108 7.756868 7.107103 8.498041 2.584250 3.176148 3.926886 4.552522 4.996167 1.106886 6.307889 5.961162 6.713540 2.125763 2.201394 1.762216 0.000000 5.243182 6.133830 8.671790 8.059257 9.418194 4.136890 2.920180 5.189829 5.731908 6.111362 2.193304 7.327760 7.013027 7.721081 2.817744 1.103190 3.119157 2.567066 0.000000 6.281367 6.289514 9.225382 9.219582 10.376326 4.579629 4.018144 5.867809 6.658868 6.662355 2.178725 8.014122 8.011185 8.609863 3.488122 1.103573 2.533808 2.536884 1.789761 0.000000 6.109971 5.277405 8.080297 8.652819 9.417738 4.142951 2.904590 5.192952 6.101567 5.746848 2.193324 7.024445 7.318644 7.721550 2.813709 1.103167 2.568640 3.119570 1.779906 1.789900 0.000000 0.4091318 0.2330706 0.1564359 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= 198 198 198 198 198 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 8001 NPrTT= 38021 LenC2= 6501 LenP2D= 19682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2795.36167342979 -2795.34757094759 0.014102482202 -2795.49716524946 -0.149594301869 -2795.47263033448 0.024534914979 -2795.59516383088 -0.122533496406 -2795.60141426038 -0.006250429498 -2795.60209106225 -0.000676801865 -2795.60225551391 -0.000164451665 -2795.60226346452 -0.000007950608 -2795.60249063115 -0.000227166629 -2795.60249097088 -0.000000339727 -2795.60249060624 0.000000364633 -2795.60249126286 -0.000000656617 -2795.60249132135 -0.000000058491 -2795.60249132169 -0.000000000335 -2795.60249132180 -0.000000000109 -2795.60249132175 0.000000000043 -2795.60249132183 -0.000000000074 -2795.60249132 18 2.788305163137e+03 -1.013924672594e+04 2.797019757819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 402653184 MDV= 157066683 LenX= 157066683 LenY= 157022142 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75427478e-01 2.96452424e-03 -5.59665561e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.027191944 -0.042929252 -0.003946875 0.027050341 0.043025758 -0.003867089 -0.024731205 0.044391730 0.003513660 -0.024578355 -0.044490364 0.003435376 -0.050242173 -0.000087363 0.007046409 0.002448123 0.000013489 -0.020242059 -0.008021537 -0.000115179 0.070003446 -0.009038980 0.000012582 0.001080260 -0.016355013 0.036402708 0.002226197 -0.016242946 -0.036462491 0.002162989 0.011910982 -0.000042953 -0.003755726 0.016539936 -0.027599304 -0.001778558 0.016448839 0.027662563 -0.001729405 0.032900313 0.000058962 -0.004856470 0.010230925 0.000171302 -0.063145847 0.009514663 0.000017071 0.005408896 -0.003299747 -0.003486041 0.004090730 -0.003356765 0.003515253 0.004285700 -0.000967377 -0.002959935 0.001317600 0.003547471 0.000039065 -0.002657354 -0.000949442 0.002862399 0.001408120 0.070003446 0.021563390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2795.63016903832 -2795.63022465995 -0.000055621628 -2795.63022461745 0.000000042493 -2795.63022485838 -0.000000240931 -2795.63063257685 -0.000407718464 -2795.63063305021 -0.000000473363 -2795.63063242415 0.000000626062 -2795.63063316325 -0.000000739100 -2795.63063317652 -0.000000013272 -2795.63063317788 -0.000000001354 -2795.63063317808 -0.000000000199 -2795.63063317809 -0.000000000017 -2795.63063317809 0.000000000005 -2795.63063318 13 2.786925520880e+03 -1.004831775497e+04 2.752388523090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 402653184 MDV= 157066683 LenX= 157066683 LenY= 157022142 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= 22155 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 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 -100.740068 -100.740028 -100.738708 -100.738635 -100.738624 -18.839102 -18.794761 -10.058935 -10.022890 -10.017805 -10.017030 -10.016961 -10.014105 -10.014083 -9.936105 -9.903865 -9.218793 -9.218750 -9.217518 -9.217437 -9.217407 -7.045347 -7.045308 -7.044149 -7.044066 -7.044055 -7.030629 -7.030589 -7.029807 -7.029766 -7.029352 -7.029277 -7.029266 -7.028403 -7.028334 -7.028323 -1.042981 -0.975917 -0.885692 -0.847324 -0.831093 -0.806781 -0.794722 -0.775385 -0.740090 -0.700608 -0.689994 -0.634699 -0.585801 -0.584539 -0.541003 -0.517660 -0.479233 -0.470272 -0.444976 -0.444675 -0.437123 -0.432455 -0.419161 -0.407957 -0.400313 -0.380834 -0.375867 -0.364811 -0.354872 -0.343823 -0.336898 -0.323175 -0.318229 -0.315728 -0.314654 -0.309952 -0.304106 -0.295605 -0.292543 -0.288680 -0.273638 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97510 1.00943 1.09829 0.91891 1.79778 1.78679 1.80241 0.22737 0.22839 0.22741 0.86424 0.72252 0.91823 0.82269 0.62958 0.94826 0.74385 1.22399 0.97510 1.00944 1.09828 0.91890 1.79784 1.78673 1.80242 0.22736 0.22839 0.22741 0.86493 0.72174 0.91832 0.82369 0.62858 0.94840 0.74386 1.22398 0.97513 1.00943 1.09915 0.91664 1.79855 1.78607 1.80236 0.22725 0.22846 0.22750 0.87478 0.71330 0.91670 0.82632 0.61748 0.95083 0.74386 1.22398 0.97513 1.00943 1.09915 0.91664 1.79860 1.78601 1.80236 0.22725 0.22847 0.22750 0.87551 0.71250 0.91677 0.82726 0.61645 0.95092 0.74386 1.22398 0.97512 1.00947 1.09934 0.91567 1.78078 1.80444 1.80175 0.22900 0.22665 0.22756 0.64454 0.95141 0.90880 0.52889 0.92005 0.94053 1.13238 0.85927 0.94797 0.91021 0.96718 1.29871 1.16125 0.16399 0.47320 0.37432 1.13256 0.85910 0.98215 0.85186 1.29257 1.00300 1.07644 0.40202 0.36189 0.21849 1.17433 0.81399 0.76546 0.23029 0.77848 0.92483 0.85494 -0.02172 -0.41504 0.16418 1.17439 0.81393 0.73555 0.71095 0.88781 0.81804 0.86127 0.04808 0.00965 0.24301 1.17439 0.81393 0.73556 0.71080 0.88816 0.81761 0.86134 0.04821 0.00933 0.24307 1.17423 0.81423 0.72686 0.64134 0.83610 0.94272 0.91250 0.07207 0.20868 0.14638 1.17438 0.81396 0.73408 0.67425 0.88622 0.81716 0.86140 -0.04350 -0.06137 0.22937 1.17438 0.81396 0.73408 0.67426 0.88653 0.81682 0.86142 -0.04350 -0.06138 0.22936 1.17438 0.81395 0.73247 0.70371 0.78610 0.91725 0.85896 -0.02476 -0.07086 0.22750 1.17478 0.81391 0.81600 0.26766 0.87306 0.70059 0.82252 0.05400 0.15964 0.05381 1.17423 0.81442 0.72465 0.68642 0.88186 0.93721 0.89364 0.16424 0.22934 0.14908 0.50423 0.24047 0.50435 0.24028 0.50875 0.25899 0.50993 0.26774 0.50869 0.25849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl O O C C C C C C C C C H H H H H 0.054739 0.054642 0.062225 0.062229 0.068176 -0.288479 -0.180073 0.730251 -0.302677 -0.302399 -0.475089 -0.085949 -0.085919 -0.118709 0.264040 -0.655088 0.255299 0.255368 0.232262 0.222329 0.232821 0.00000 9.62494187e-01 4.41057487e-03 -5.59411299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4464 0.0112 -1.4219 2.8296 -113.2208 -126.0486 -130.8499 0.0441 -3.3722 0.0079 10.1523 -2.6755 -7.4768 0.0441 -3.3722 0.0079 232.6593 0.3581 -7.5161 59.8094 0.2901 -8.4953 46.4429 0.1256 0.2586 0.0081 -4963.7226 -2533.7610 -343.5152 0.8372 -35.5035 0.1040 -0.5561 -6.8259 -0.2828 -1284.7134 -959.4763 -492.9967 -0.1883 -3.9775 0.0687 0 -2795.6306332 8.136E-9 7.517E-5 7.5480055,-1.9892016,-5.5588039,0.0327917,-2.5071123,0.0058567 C01 [X(C9H5Cl5O2)] 0.9624942 0.0044106 -0.5594113 @ 0.000010699 -0.000029553 -0.000017026 0.000013849 0.000027844 -0.000011337 0.000065199 -0.000136866 -0.000026485 0.000063825 0.000137001 -0.000028996 0.000146357 0.000001218 -0.000052556 -0.000129729 0.000027013 0.000053715 0.000040889 0.000025558 -0.000014102 0.000059666 -0.000003828 -0.000109767 0.000058085 0.000031107 0.000021713 0.000059414 -0.000028643 0.000010437 0.000015566 0.000011287 0.000040662 -0.000099700 0.000263565 0.000018197 -0.000096180 -0.000264949 0.000016087 -0.000235761 0.000000719 0.000084443 0.000013143 -0.000067368 -0.000010147 0.000001480 0.000002951 -0.000028868 0.000008601 -0.000016636 0.000016888 -0.000002483 0.000024336 0.000015530 -0.000010167 -0.000025584 0.000016881 0.000026947 0.000000404 -0.000014501 -0.000009701 0.000020423 0.000019231 317.36009999999993 AuxInfo=1/0/N:16,11,15,14,12,13,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:21ClClClClClOO1C3C3C3CC3C3C3C3CHHHHH/rB:;;;;;;s6;s1s8;s2s8;;s3s10;s4s9;s5s12s13;s6s7s11;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000228510 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.36009999999993 0 1 AuxInfo=1/0/N:16,11,15,14,12,13,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:21ClClClClClOO1C3C3C3CC3C3C3C3CHHHHH/rB:;;;;;;s6;s1s8;s2s8;;s3s10;s4s9;s5s12s13;s6s7s11;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6054.inp" -scrdir="/scratch/" chk=000228510-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 000228510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 16 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 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 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 (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| 0.000264 0.000075 0.046902 0.015997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.101907e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.3730594174 210 464 210 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 21 21 21 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 0 317.36009999999993 AuxInfo=1/0/N:16,11,15,14,12,13,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:21ClClClClClOO1C3C3C3CC3C3C3C3CHHHHH/rB:;;;;;;s6;s1s8;s2s8;;s3s10;s4s9;s5s12s13;s6s7s11;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510714 0.000000 6.419184 3.241246 0.000000 3.241161 6.419185 5.571062 0.000000 5.579572 5.579614 3.217698 3.217712 0.000000 2.997798 2.997558 5.223583 5.223689 6.029385 0.000000 3.818147 3.822887 5.860154 5.856735 6.641076 2.353516 0.000000 2.764685 2.764660 4.104391 4.104381 4.625153 1.406240 2.779036 0.000000 1.796562 4.085719 4.623057 2.785610 4.102159 2.442289 3.463002 1.412662 0.000000 4.085720 1.796612 2.785602 4.623011 4.102113 2.442209 3.465397 1.412661 2.443491 0.000000 4.458026 4.453925 7.254478 7.256894 8.301537 2.403481 2.488550 3.724751 4.585952 4.584256 0.000000 4.622864 2.801650 1.796419 4.110592 2.788268 3.733366 4.538255 2.450541 2.826642 1.412118 5.941285 0.000000 2.801590 4.622859 4.110597 1.796427 2.788291 3.733414 4.536342 2.450520 1.412133 2.826588 5.942580 2.453725 0.000000 4.114086 4.114127 2.791737 2.791722 1.796650 4.233040 4.987991 2.828505 2.446281 2.446243 6.515302 1.416101 1.416098 0.000000 3.557258 3.557913 5.993051 5.992483 6.888216 1.450972 1.236597 2.452183 3.327520 3.327903 1.511575 4.604791 4.604473 5.124985 0.000000 5.502917 5.520394 8.315930 8.303991 9.394466 3.794451 2.931902 4.982677 5.762846 5.770332 1.538490 7.081076 7.074912 7.650243 2.540639 0.000000 5.131024 4.057157 7.101245 7.771842 8.502655 2.597713 3.166811 3.935550 5.010021 4.552568 1.107099 5.961438 6.319135 6.719075 2.124827 2.200766 0.000000 4.068238 5.109109 7.756868 7.107103 8.498040 2.584251 3.176148 3.926887 4.552522 4.996167 1.106886 6.307888 5.961163 6.713540 2.125764 2.201395 1.762216 0.000000 5.243182 6.133831 8.671791 8.059257 9.418194 4.136890 2.920180 5.189830 5.731908 6.111362 2.193303 7.327760 7.013027 7.721082 2.817744 1.103191 3.119158 2.567066 0.000000 6.281367 6.289513 9.225382 9.219582 10.376325 4.579629 4.018143 5.867809 6.658868 6.662354 2.178725 8.014121 8.011185 8.609863 3.488122 1.103572 2.533808 2.536884 1.789761 0.000000 6.109971 5.277405 8.080297 8.652820 9.417738 4.142951 2.904590 5.192952 6.101567 5.746848 2.193324 7.024445 7.318645 7.721550 2.813709 1.103167 2.568640 3.119570 1.779907 1.789900 0.000000 C9H5Cl5O2 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 0 317.36009999999993 AuxInfo=1/0/N:16,11,15,14,12,13,10,9,8,5,3,4,2,1,7,6/E:(5,6)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:21ClClClClClOO1C3C3C3CC3C3C3C3CHHHHH/rB:;;;;;;s6;s1s8;s2s8;;s3s10;s4s9;s5s12s13;s6s7s11;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4091318 0.2330706 0.1564359 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= 8001 NPrTT= 38021 LenC2= 6501 LenP2D= 19682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2795.40050764550 -2795.25875645525 0.141751190246 -2795.48300310834 -0.224246653086 -2795.50220585749 -0.019202749147 -2795.62368966576 -0.121483808276 -2795.62867478182 -0.004985116063 -2795.62972505220 -0.001050270375 -2795.63022280336 -0.000497751158 -2795.63022893483 -0.000006131468 -2795.63023028569 -0.000001350861 -2795.63063410149 -0.000403815800 -2795.63063454237 -0.000000440883 -2795.63063396248 0.000000579888 -2795.63063467858 -0.000000716098 -2795.63063470476 -0.000000026184 -2795.63063470578 -0.000000001020 -2795.63063470585 -0.000000000065 -2795.63063470588 -0.000000000033 -2795.63063470583 0.000000000051 -2795.63063470589 -0.000000000065 -2795.63063471 20 2.786925503316e+03 -1.004831767778e+04 2.752388480338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283698. IVT= 153748 IEndB= 153748 NGot= 402653184 MDV= 157066347 LenX= 157066347 LenY= 157021806 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= 22155 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250136651. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.58D-14 1.52D-09 XBig12= 3.58D+02 1.03D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.58D-14 1.52D-09 XBig12= 8.90D+01 2.38D+00. 63 vectors produced by pass 2 Test12= 1.58D-14 1.52D-09 XBig12= 1.01D+00 2.12D-01. 63 vectors produced by pass 3 Test12= 1.58D-14 1.52D-09 XBig12= 2.91D-03 8.55D-03. 57 vectors produced by pass 4 Test12= 1.58D-14 1.52D-09 XBig12= 1.46D-06 1.37D-04. 27 vectors produced by pass 5 Test12= 1.58D-14 1.52D-09 XBig12= 4.18D-10 1.89D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.52D-09 XBig12= 9.03D-14 2.50D-08. 2 vectors produced by pass 7 Test12= 1.58D-14 1.52D-09 XBig12= 3.75D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 341 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.557 0.009 181.154 11.178 0.027 78.343 338.143 0.038 350.385 36.870 0.095 145.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.100S Sat Jan 6 15:58:57 2018 -100.74007 -100.74003 -100.73871 -100.73864 -100.73862 -18.83910 -18.79476 -10.05893 -10.02289 -10.01780 -10.01703 -10.01696 -10.01411 -10.01408 -9.93611 -9.90386 -9.21879 -9.21875 -9.21752 -9.21744 -9.21741 -7.04535 -7.04531 -7.04415 -7.04407 -7.04406 -7.03063 -7.03059 -7.02981 -7.02977 -7.02935 -7.02928 -7.02927 -7.02840 -7.02833 -7.02832 -1.04298 -0.97592 -0.88569 -0.84732 -0.83109 -0.80678 -0.79472 -0.77539 -0.74009 -0.70061 -0.68999 -0.63470 -0.58580 -0.58454 -0.54100 -0.51766 -0.47923 -0.47027 -0.44498 -0.44468 -0.43712 -0.43245 -0.41916 -0.40796 -0.40031 -0.38083 -0.37587 -0.36481 -0.35487 -0.34382 -0.33690 -0.32317 -0.31823 -0.31573 -0.31465 -0.30995 -0.30411 -0.29560 -0.29254 -0.28868 -0.27364 -0.26330 -0.24423 -0.24418 -0.10764 -0.08900 -0.08833 -0.07450 -0.05117 -0.03634 -0.00872 0.01515 0.04001 0.06369 0.07827 0.10642 0.14527 0.15020 0.15072 0.16220 0.17549 0.17595 0.17983 0.19096 0.20792 0.21350 0.22225 0.24249 0.25487 0.26250 0.28398 0.29844 0.30954 0.31629 0.32142 0.32183 0.32993 0.33476 0.34064 0.34700 0.34764 0.36038 0.37884 0.37900 0.41853 0.42250 0.42437 0.44837 0.46508 0.47256 0.48032 0.49457 0.49884 0.51801 0.54014 0.55840 0.58704 0.59297 0.61001 0.61376 0.62758 0.64201 0.65282 0.65379 0.66252 0.68439 0.69859 0.70704 0.71207 0.74088 0.77183 0.77413 0.78480 0.80009 0.83051 0.86236 0.87772 0.87797 0.88717 0.91495 0.92463 0.94420 0.94585 0.98700 0.99108 0.99951 1.05904 1.06543 1.07376 1.09086 1.12894 1.17137 1.20737 1.21425 1.27677 1.34210 1.64658 1.72388 5.80473 5.81443 5.83549 5.83558 5.84408 5.85657 5.86103 5.86882 5.87786 5.87939 5.88648 5.89400 5.89750 5.92835 5.98721 8.59886 8.79122 8.84307 8.90552 8.94049 22.18764 22.35302 22.49521 22.49629 22.55105 22.60378 22.61530 22.62744 22.74560 41.50214 41.51993 217.47731 217.69610 217.75524 217.82615 217.85577 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 Cl Cl Cl Cl Cl O O C C C C C C C C C H H H H H 0.054743 0.054645 0.062225 0.062229 0.068178 -0.288472 -0.180068 0.730222 -0.302674 -0.302392 -0.475086 -0.085948 -0.085917 -0.118709 0.264035 -0.655090 0.255298 0.255368 0.232262 0.222330 0.232822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl O O C C C C C C C C C 0.054743 0.054645 0.062225 0.062229 0.068178 -0.288472 -0.180068 0.730222 -0.302674 -0.302392 0.035579 -0.085948 -0.085917 -0.118709 0.264035 0.032322 0.00000 -9.64970616e-01 -4.36113883e-03 -5.55121294e-01 2.05556874e+02 8.77057677e-03 1.81153755e+02 1.11778113e+01 2.73730110e-02 7.83428766e+01 -26.2607 0.0019 0.0023 0.0033 1.9295 4.3184 7.9478 18.8958 40.9429 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 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 -25.2617 18.8279 40.9396 50.2485 67.4213 77.7971 105.7775 179.3296 182.1715 188.7368 200.3012 201.2491 213.5733 229.0455 290.9603 292.2071 315.9843 318.2920 332.2547 354.7238 358.9739 511.8454 515.7956 569.4857 590.9273 611.8823 661.7681 664.3793 712.7664 764.0273 787.2635 807.8075 823.0687 916.9826 993.4237 1034.1734 1065.2832 1086.6967 1099.8340 1229.3197 1242.7178 1327.2222 1335.4308 1338.6440 1357.4471 1402.5512 1438.0170 1474.2471 1480.9261 1534.1320 1544.4652 1706.0227 3000.8516 3003.4575 3047.1950 3102.0244 3105.6706 1.8633 9.3265 8.4740 4.0985 31.4376 23.0371 13.6160 11.0563 8.1743 1.1665 29.5705 25.6718 34.0520 7.5206 5.7012 13.2892 17.2095 12.6372 20.6573 11.8025 24.6123 8.5473 2.8033 9.5091 12.0702 13.0354 6.1905 13.8145 12.1359 7.2281 1.3484 8.1656 12.8013 9.2617 3.5375 2.3454 5.9190 1.6028 2.6366 11.9584 1.1688 11.9823 1.8278 12.0049 8.0677 1.2076 1.0809 1.0384 1.0504 11.9963 11.9562 10.6305 1.0561 1.0410 1.0984 1.1004 1.1006 0.0007 0.0019 0.0084 0.0061 0.0842 0.0821 0.0898 0.2095 0.1598 0.0245 0.6990 0.6126 0.9151 0.2325 0.2844 0.6685 1.0124 0.7543 1.3436 0.8750 1.8686 1.3193 0.4394 1.8170 2.4833 2.8755 1.5973 3.5927 3.6326 2.4859 0.4924 3.1395 5.1095 4.5884 2.0569 1.4779 3.9576 1.1152 1.8791 10.6476 1.0635 12.4359 1.9206 12.6747 8.7588 1.3997 1.3170 1.3298 1.3573 16.6350 16.8036 18.2295 5.6035 5.5328 6.0089 6.2389 6.2544 0.4686 0.0117 0.4903 3.0602 0.0499 0.1220 0.2229 0.4526 0.1445 0.4286 0.0423 0.1603 0.0002 0.5509 14.0718 0.7249 0.2241 0.0214 2.3140 2.2918 0.0099 2.9234 0.2615 1.8590 0.0282 11.2566 0.1150 69.1000 29.0413 49.3084 14.5391 51.7225 0.0211 7.3072 400.2381 218.4775 1.1699 0.1832 57.7104 2.4333 0.2685 124.7573 139.2536 35.2273 154.8571 15.7696 35.3744 13.9542 14.4246 0.7113 1.9080 142.1454 26.8287 10.9209 1.1044 24.0447 23.8675 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.02 -0.01 0.01 0.02 -0.01 -0.02 0.02 0.00 -0.02 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