Gaussian 09 GINC-KIMIK2076 CBGUSER 000078602 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.6015999999999 0 1 AuxInfo=1/0/N:12,13,8,11,9,10,14,15,4,6,5,16,7,17,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s14s15;s2s3s7;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27568.inp" -scrdir="/scratch/" chk=000078602.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000078602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 28 17 5 6 18 19 7 8 9 10 11 17 12 20 14 21 15 22 13 23 13 24 25 16 26 16 27 1.7209 1.3604 0.981 1.234 1.4942 1.5143 1.0996 1.096 1.395 1.3949 1.3835 1.3837 1.395 1.4567 1.3949 1.0849 1.3948 1.0859 1.3949 1.0857 1.3948 1.0871 1.3949 1.086 1.0861 1.395 1.0869 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 17 5 5 5 6 6 18 4 4 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 1 1 14 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 28 6 18 19 18 19 19 7 8 8 9 10 10 11 17 17 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 12 25 25 16 26 26 16 27 27 14 15 15 3 7 7 111.8479 113.8409 108.2314 113.1258 109.2393 108.2381 103.6284 121.1171 118.8884 119.9946 119.1854 119.1771 121.6375 119.9973 121.1378 118.8648 120.0089 121.8428 118.1335 119.1812 121.6147 119.1983 119.1838 121.3673 119.4488 120.0 120.6802 119.3198 119.9902 120.0228 119.9863 120.009 120.0047 119.9863 120.005 119.1982 120.7965 119.9963 119.1942 120.8095 120.003 120.0009 119.9961 122.2749 112.3865 125.3386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 28 28 6 6 18 18 19 19 5 5 18 18 19 19 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 17 17 5 5 11 11 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 26 26 10 10 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 7 7 8 7 8 7 8 9 10 9 10 9 10 11 17 11 17 12 20 12 20 14 21 14 21 15 22 15 22 13 23 13 23 2 3 2 3 13 24 13 24 16 26 16 26 16 27 16 27 12 25 12 25 11 25 11 25 1 15 1 15 1 14 1 14 -0.181 179.8736 120.0428 -59.9992 -118.2988 61.6592 -4.0672 175.8908 89.9952 -89.951 -31.1027 148.9511 -143.2981 36.7557 179.9514 -0.0187 -0.0061 -179.9762 -179.9484 -1.3753 0.0101 178.5832 -179.9455 0.9323 -0.0007 -179.1229 179.95 -0.0739 0.0051 179.9813 0.0013 -179.9695 179.972 0.0013 -90.088 89.9686 89.9416 -90.0018 -0.0092 179.6742 -178.6347 1.0488 -0.0106 -179.8202 179.1331 -0.6765 0.0017 -179.9996 -179.9749 0.0238 -0.0004 -179.9139 179.9707 0.0572 0.0044 179.9179 -179.6792 0.2344 179.9863 0.0174 -0.2072 179.8239 -179.9818 -0.0129 0.0195 179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7383 LenP2D= 24583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00324 0.00598 0.01635 0.01722 0.01998 0.02040 0.02136 0.02154 0.02156 0.02156 0.02158 0.02159 0.02164 0.02166 0.02173 0.02191 0.02210 0.02230 0.02260 0.02283 0.02369 0.04886 0.05721 0.06190 0.09962 0.13369 0.14871 0.15243 0.15844 0.15999 0.16002 0.16008 0.16016 0.16038 0.16139 0.19095 0.21720 0.21948 0.22250 0.22371 0.22782 0.23828 0.24523 0.24918 0.25114 0.25273 0.26915 0.28874 0.31494 0.33741 0.33766 0.34110 0.35157 0.35168 0.35222 0.35271 0.35303 0.35365 0.35393 0.35468 0.37641 0.39845 0.42244 0.42457 0.42947 0.44953 0.46171 0.46391 0.46485 0.46650 0.47239 0.47952 0.48841 0.51154 0.51523 0.59165 0.88930 RFO step: Lambda=-4.27299993D-07. 1 2 3 0.00250571 0.00000251 0.00000000 0.00000131 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.45369 2.66142 1.88242 2.37282 2.89721 2.89048 2.09145 2.07853 2.70362 2.68477 2.67733 2.68307 2.69642 2.82361 2.66120 2.07186 2.67379 2.07250 2.66739 2.06949 2.65359 2.06853 2.67443 2.07051 2.06892 2.65731 2.06715 2.66252 2.06736 1.88507 1.97661 1.88229 1.92352 1.89596 1.90732 1.87511 2.19174 2.03867 2.05214 2.11055 2.10482 2.06779 2.09248 2.20560 1.98510 2.13366 2.06452 2.08500 2.11733 2.08991 2.07594 2.11362 2.08403 2.08550 2.11673 2.05748 2.10898 2.09055 2.09384 2.09877 2.08045 2.09807 2.10466 2.06908 2.11057 2.10354 2.07316 2.10918 2.10085 2.07931 2.07850 2.12537 2.09369 2.00667 2.18179 -0.02335 -3.11838 1.98563 -1.19530 -2.19897 0.90328 -0.15696 2.94529 2.04769 -1.10104 -0.04310 3.09136 -2.08395 1.05050 3.07583 -0.06351 -0.02614 3.11770 -3.09794 0.04419 0.00755 -3.13350 3.13725 0.00067 0.00264 -3.13394 -3.13792 -0.00557 -0.00329 3.12906 0.02669 -3.11692 -3.11689 0.02269 -0.37067 2.82017 2.77306 -0.31928 0.01143 -3.13817 -3.13071 0.00288 0.00117 -3.14041 3.13779 -0.00379 0.00010 3.14006 -3.13224 0.00771 -0.00740 3.13301 3.13627 -0.00651 -0.01152 3.13126 3.13810 -0.00230 3.13899 -0.00452 -0.00261 3.13706 -3.13961 0.00390 0.00361 -3.13606 -0.00007 0.00024 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00009 -0.00002 0.00008 0.00001 0.00005 -0.00006 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00006 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00002 -0.00008 -0.00008 0.00012 -0.00004 0.00001 0.00014 -0.00016 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00023 0.00050 0.00007 -0.00007 -0.00004 -0.00002 -0.00011 -0.00005 0.00005 0.00001 0.00009 0.00006 0.00000 -0.00008 -0.00002 0.00006 -0.00004 0.00006 -0.00008 0.00002 0.00005 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00018 -0.00013 -0.00020 0.00015 -0.00011 0.00051 -0.00002 0.00025 -0.00025 -0.00015 0.00018 -0.00003 0.00012 0.00016 -0.00028 0.00018 -0.00018 0.00000 0.00007 -0.00003 -0.00004 -0.00002 -0.00039 0.00041 0.00006 -0.00030 0.00024 0.00003 -0.00013 0.00009 -0.00015 0.00006 0.00009 -0.00012 0.00005 0.00007 -0.00001 0.00007 -0.00006 0.00001 -0.00012 0.00011 0.00003 -0.00012 0.00009 -0.00041 -0.00034 -0.00228 -0.00264 -0.00228 -0.00264 -0.00186 -0.00222 -0.00064 -0.00021 -0.00047 -0.00005 -0.00110 -0.00067 -0.00052 -0.00080 -0.00017 -0.00045 0.00024 0.00032 -0.00009 -0.00001 0.00023 0.00036 -0.00019 -0.00006 -0.00039 -0.00060 0.00003 -0.00019 0.00020 0.00043 0.00044 0.00068 -0.00209 -0.00203 -0.00236 -0.00229 0.00032 0.00020 0.00024 0.00012 0.00019 0.00020 0.00005 0.00007 0.00013 0.00024 0.00036 0.00046 0.00004 -0.00004 -0.00020 -0.00028 -0.00029 -0.00021 -0.00017 -0.00009 0.00002 -0.00002 0.00000 -0.00003 -0.00018 -0.00014 -0.00028 -0.00025 -0.00044 0.00024 -0.00003 0.00000 -0.00009 0.00005 -0.00003 0.00004 0.00007 -0.00008 0.00011 -0.00003 0.00014 -0.00022 0.00008 0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00001 0.00002 -0.00034 0.00011 0.00001 0.00000 -0.00050 0.00011 0.00026 -0.00004 0.00017 -0.00013 -0.00036 0.00047 -0.00011 0.00005 0.00011 -0.00016 0.00008 -0.00001 -0.00007 0.00005 0.00003 -0.00008 0.00000 -0.00010 0.00009 0.00004 -0.00019 0.00015 0.00006 -0.00011 0.00005 -0.00011 0.00005 0.00005 0.00009 -0.00002 -0.00007 0.00017 -0.00007 -0.00010 0.00013 0.00008 -0.00021 0.00007 -0.00002 -0.00004 0.00060 0.00026 -0.00013 0.00004 -0.00067 -0.00050 -0.00035 -0.00018 -0.00111 -0.00110 -0.00086 -0.00085 -0.00095 -0.00094 0.00027 0.00104 0.00009 0.00086 -0.00032 -0.00021 -0.00017 -0.00005 0.00032 0.00011 0.00030 0.00010 -0.00005 -0.00023 -0.00004 -0.00022 0.00014 0.00018 -0.00054 -0.00049 -0.00027 -0.00063 0.00046 0.00010 0.00001 0.00034 -0.00010 0.00022 -0.00032 -0.00014 -0.00011 0.00007 -0.00020 -0.00001 -0.00002 0.00017 -0.00029 0.00000 -0.00034 -0.00005 0.00022 -0.00007 -0.00011 -0.00040 0.00029 0.00007 0.00011 -0.00011 -0.00003 0.00018 -0.00022 -0.00001 -0.00020 0.00074 0.00004 -0.00007 -0.00013 0.00002 -0.00014 -0.00001 0.00012 -0.00007 0.00021 0.00003 0.00014 -0.00030 0.00005 0.00009 -0.00008 0.00005 -0.00010 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00006 0.00003 0.00000 0.00002 -0.00041 -0.00006 -0.00012 -0.00020 -0.00035 0.00000 0.00077 -0.00005 0.00043 -0.00038 -0.00051 0.00065 -0.00014 0.00018 0.00026 -0.00044 0.00026 -0.00019 -0.00007 0.00012 0.00000 -0.00012 -0.00002 -0.00049 0.00050 0.00010 -0.00049 0.00039 0.00010 -0.00024 0.00014 -0.00026 0.00011 0.00014 -0.00003 0.00003 0.00000 0.00016 0.00000 -0.00016 0.00014 -0.00004 -0.00010 0.00010 -0.00014 0.00006 0.00019 -0.00008 -0.00240 -0.00260 -0.00295 -0.00315 -0.00221 -0.00240 -0.00175 -0.00131 -0.00133 -0.00089 -0.00205 -0.00161 -0.00025 0.00024 -0.00007 0.00042 -0.00009 0.00011 -0.00026 -0.00006 0.00054 0.00047 0.00011 0.00004 -0.00044 -0.00084 -0.00001 -0.00041 0.00034 0.00062 -0.00010 0.00018 -0.00236 -0.00265 -0.00190 -0.00219 0.00034 0.00054 0.00014 0.00034 -0.00013 0.00007 -0.00006 0.00014 -0.00006 0.00024 0.00034 0.00064 -0.00026 -0.00004 -0.00054 -0.00033 -0.00007 -0.00029 -0.00028 -0.00049 0.00031 0.00005 0.00011 -0.00014 -0.00021 0.00004 -0.00051 -0.00025 3.45348 2.66217 1.88246 2.37275 2.89708 2.89051 2.09131 2.07853 2.70374 2.68470 2.67754 2.68310 2.69656 2.82332 2.66125 2.07194 2.67372 2.07255 2.66729 2.06947 2.65359 2.06856 2.67444 2.07053 2.06890 2.65737 2.06718 2.66251 2.06738 1.88466 1.97655 1.88218 1.92332 1.89561 1.90732 1.87588 2.19169 2.03910 2.05176 2.11004 2.10547 2.06765 2.09266 2.20587 1.98466 2.13392 2.06433 2.08494 2.11745 2.08991 2.07581 2.11360 2.08354 2.08600 2.11683 2.05699 2.10937 2.09064 2.09360 2.09892 2.08020 2.09818 2.10481 2.06905 2.11059 2.10354 2.07333 2.10918 2.10068 2.07945 2.07846 2.12527 2.09379 2.00652 2.18185 -0.02315 -3.11846 1.98323 -1.19790 -2.20192 0.90014 -0.15917 2.94289 2.04594 -1.10235 -0.04443 3.09047 -2.08601 1.04889 3.07558 -0.06327 -0.02622 3.11812 -3.09803 0.04430 0.00730 -3.13356 3.13779 0.00114 0.00275 -3.13390 -3.13836 -0.00640 -0.00330 3.12865 0.02702 -3.11631 -3.11698 0.02287 -0.37303 2.81752 2.77116 -0.32147 0.01177 -3.13763 -3.13057 0.00322 0.00104 -3.14035 3.13773 -0.00366 0.00004 3.14029 -3.13190 0.00835 -0.00765 3.13297 3.13573 -0.00684 -0.01160 3.13098 3.13782 -0.00279 3.13930 -0.00447 -0.00250 3.13692 -3.13982 0.00394 0.00310 -3.13631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000038 0.009774 0.002506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.346325e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 28 17 5 6 18 19 7 8 9 10 11 17 12 20 14 21 15 22 13 23 13 24 25 16 26 16 27 1.8276 1.4084 0.9961 1.2556 1.5331 1.5296 1.1067 1.0999 1.4307 1.4207 1.4168 1.4198 1.4269 1.4942 1.4082 1.0964 1.4149 1.0967 1.4115 1.0951 1.4042 1.0946 1.4152 1.0957 1.0948 1.4062 1.0939 1.4089 1.094 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 17 5 5 5 6 6 18 4 4 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 1 1 14 2 2 3 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 28 6 18 19 18 19 19 7 8 8 9 10 10 11 17 17 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 12 25 25 16 26 26 16 27 27 14 15 15 3 7 7 108.0063 113.2513 107.8475 110.2096 108.6305 109.2816 107.4358 125.5776 116.8073 117.5788 120.9259 120.5971 118.4758 119.8903 126.3718 113.7378 122.2499 118.2881 119.462 121.3141 119.7429 118.9423 121.1015 119.406 119.4905 121.2797 117.8847 120.8355 119.7796 119.968 120.2508 119.201 120.2108 120.5881 118.5496 120.9265 120.5239 118.7834 120.847 120.3696 119.1359 119.0891 121.7749 119.9594 114.9737 125.0074 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 28 28 6 6 18 18 19 19 5 5 18 18 19 19 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 17 17 5 5 11 11 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 26 26 10 10 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 3 7 7 8 7 8 7 8 9 10 9 10 9 10 11 17 11 17 12 20 12 20 14 21 14 21 15 22 15 22 13 23 13 23 2 3 2 3 13 24 13 24 16 26 16 26 16 27 16 27 12 25 12 25 11 25 11 25 1 15 1 15 1 14 1 -1.3378 -178.67 113.7684 -68.4857 -125.9915 51.7543 -8.9933 168.7526 117.324 -63.0847 -2.4694 177.1218 -119.4018 60.1895 176.2323 -3.6386 -1.4979 178.6312 -177.4989 2.5319 0.4328 -179.5364 179.7513 0.0384 0.1515 -179.5613 -179.7895 -0.3189 -0.1884 179.2822 1.529 -178.5866 -178.5846 1.2999 -21.2379 161.5841 158.8844 -18.2936 0.6549 -179.8039 -179.3762 0.165 0.0669 -179.9325 179.782 -0.2174 0.0059 179.9121 -179.4642 0.442 -0.4237 179.5082 179.6952 -0.3729 -0.6602 179.4081 179.7999 -0.1318 179.8511 -0.2591 -0.1495 179.7403 -179.8865 0.2236 0.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,13,8,11,9,10,14,15,4,6,5,16,7,17,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s14s15;s2s3s7;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.645602 0.000000 8.984191 2.272932 0.000000 6.002188 3.453583 3.487806 0.000000 6.745224 3.206484 3.286288 1.494151 0.000000 4.487873 4.107615 4.760708 1.514316 2.520859 0.000000 7.723811 2.341367 2.392460 2.516493 1.394977 3.604691 0.000000 6.783526 4.436475 4.554555 2.488396 1.394927 3.073693 2.416061 0.000000 4.000058 5.448582 5.964506 2.500116 3.335683 1.383525 4.625398 3.358293 0.000000 4.000001 3.785775 4.997878 2.500151 3.335310 1.383690 4.049135 4.047832 2.416005 0.000000 8.621710 3.175594 3.254679 3.793697 2.416116 4.767093 1.394951 2.789745 5.640219 5.189150 0.000000 7.790606 4.928022 5.060964 3.775150 2.416170 4.379420 2.789938 1.394901 4.657915 5.188185 2.416080 0.000000 8.651636 4.414167 4.531712 4.283762 2.789795 5.081029 2.416015 2.415920 5.653503 5.673346 1.394822 1.394901 0.000000 2.703362 6.338669 7.154396 3.781855 4.567301 2.396152 5.784902 4.495712 1.394837 2.789699 6.739434 5.671566 6.691023 0.000000 2.703270 4.982440 6.371032 3.782010 4.567177 2.396400 5.335516 5.031881 2.789878 1.394923 6.366863 6.114712 6.707949 2.416067 0.000000 1.720869 6.144012 7.327624 4.281319 5.072255 2.767004 6.083050 5.218611 2.416115 2.416018 7.055825 6.325791 7.161672 1.394982 1.394906 0.000000 8.102633 1.360415 1.233972 2.920550 2.483804 4.018396 1.456653 3.758153 5.260315 4.156956 2.455517 4.246402 3.739458 6.373763 5.498675 6.473682 0.000000 6.449013 4.388359 3.928948 1.099601 2.114152 2.144680 3.201327 2.771616 2.626502 3.345925 4.386184 4.083136 4.738073 3.995319 4.501149 4.758583 3.640897 0.000000 6.430357 2.916937 2.827522 1.096030 2.172587 2.129159 2.653220 3.422826 3.312068 2.634104 4.044054 4.585931 4.832042 4.469881 3.993666 4.740276 2.461779 1.725790 0.000000 6.296921 5.279640 5.390692 2.716926 2.172505 2.954733 3.411149 1.084923 2.775811 4.101940 3.874085 2.133069 3.386057 3.857850 4.899523 4.799427 4.652210 2.743655 3.787927 0.000000 4.848637 5.996955 6.165677 2.720410 3.417310 2.160617 4.798936 3.186429 1.085857 3.405279 5.731964 4.469796 5.597260 2.145320 3.875592 3.394610 5.573260 2.442031 3.649638 2.379863 0.000000 4.851187 2.918236 4.366377 2.715965 3.406786 2.158067 3.745397 4.378689 3.403509 1.085694 4.900702 5.400223 5.619844 3.875357 2.147951 3.396140 3.530494 3.689773 2.473776 4.675065 4.309200 0.000000 9.469310 3.261152 3.306122 4.676110 3.405824 5.672997 2.162217 3.876784 6.639658 5.944422 1.087094 3.396585 2.147631 7.714877 7.125467 7.928774 2.674622 5.293446 4.739568 4.960975 6.779397 5.496808 0.000000 8.084590 5.985585 6.128141 4.641702 3.400441 5.080496 3.875941 2.154320 5.102740 5.937104 3.400098 1.086012 2.153932 5.991472 6.716481 6.740676 5.332382 4.834689 5.539602 2.449968 4.796506 6.268162 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97426 1.01003 1.08675 0.92257 1.78596 1.80307 1.80008 0.22814 0.22715 0.22745 0.71594 0.92925 0.89052 0.58515 0.95519 0.89781 1.13232 0.85939 0.95457 0.86850 1.23504 1.04463 1.19114 0.47090 0.23249 0.39763 1.13252 0.85916 0.97671 0.85383 1.03254 1.25987 1.09202 0.32490 0.37932 0.30013 1.17414 0.81407 0.71559 0.77750 0.88104 0.93329 0.91591 0.08163 0.26434 0.20065 1.17435 0.81383 0.75960 0.36652 0.87061 0.92706 0.81151 -0.02662 -0.15632 0.07327 1.17434 0.81392 0.75830 0.34411 0.89130 0.87579 0.84651 -0.12748 -0.09084 -0.04113 1.17421 0.81382 0.75840 0.37094 0.91087 0.89640 0.86001 -0.02417 -0.10001 0.10875 1.17432 0.81398 0.75328 0.52595 0.89661 0.92632 0.82078 0.16861 0.06173 0.21322 1.17433 0.81400 0.75264 0.53094 0.90902 0.87753 0.85790 0.06781 0.19357 0.23112 1.17434 0.81399 0.75340 0.53340 0.91380 0.88463 0.84382 0.11812 0.21116 0.14936 1.17435 0.81401 0.75530 0.53010 0.89443 0.92822 0.81170 0.18667 0.05820 0.20660 1.17438 0.81409 0.75686 0.51588 0.87570 0.94651 0.80202 0.04139 0.15947 0.16075 1.17437 0.81413 0.75502 0.52013 0.89000 0.92332 0.81585 0.12749 0.02375 0.20443 1.17435 0.81404 0.75226 0.50565 0.92129 0.87506 0.83775 0.09805 0.14619 0.09055 1.17435 0.81404 0.75332 0.50409 0.90575 0.87026 0.85690 0.00221 0.11344 0.20573 1.17435 0.81399 0.75197 0.61632 0.80684 0.92182 0.87791 -0.02869 0.11352 0.13290 1.17454 0.81371 0.80717 0.28965 0.75710 0.93514 0.79001 0.18701 0.15950 0.11297 0.51359 0.24947 0.51893 0.24027 0.52129 0.23861 0.52075 0.23467 0.51814 0.22714 0.51916 0.22972 0.52031 0.24351 0.51960 0.24165 0.51678 0.23087 0.51643 0.23185 0.47827 0.14041 0.6648 0.5638 0.5213 1.0156 -116.8373 -91.2731 -106.5159 2.6686 11.1588 -7.8099 -11.9619 13.6024 -1.6405 2.6686 11.1588 -7.8099 161.5432 -16.6415 -24.4271 41.7101 24.9554 23.4417 30.9925 3.0725 14.5589 2.5430 -5812.2984 -1063.4436 -530.7273 54.6021 281.7496 -5.4718 -52.0575 92.3027 -3.6783 -1111.7303 -1024.0422 -296.2107 -56.3687 100.1374 15.4043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,13,8,11,9,10,14,15,4,6,5,16,7,17,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s14s15;s2s3s7;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.467048 0.000000 9.452516 2.307890 0.000000 6.180590 2.894290 4.428651 0.000000 6.931478 2.973668 3.743626 1.533135 0.000000 4.651019 3.606884 5.456969 1.529578 2.557655 0.000000 7.874285 2.448068 2.441700 2.636229 1.430693 3.669360 0.000000 7.065345 4.369897 4.871199 2.516665 1.420718 3.160921 2.438727 0.000000 4.110395 4.971252 6.820857 2.564046 3.637218 1.416782 4.919801 3.839199 0.000000 4.110474 3.448202 5.373062 2.562479 3.175610 1.419818 3.891337 3.872854 2.437486 0.000000 8.806968 3.679649 2.826837 3.920123 2.473366 4.862573 1.426884 2.799793 6.026791 5.007274 0.000000 8.073220 5.156200 5.078999 3.840243 2.477259 4.482717 2.835605 1.408245 5.174257 4.978904 2.431848 0.000000 8.902510 4.880425 4.226879 4.397963 2.869420 5.200312 2.467489 2.442497 6.142394 5.472411 1.404220 1.415247 0.000000 2.796440 5.940427 7.889692 3.871477 4.835446 2.468394 6.043949 4.939425 1.414911 2.829379 7.092190 6.165692 7.153468 0.000000 2.798048 4.723669 6.662070 3.866140 4.490997 2.465511 5.228884 4.961831 2.824693 1.411523 6.236828 5.997394 6.577940 2.459485 0.000000 1.827613 5.814115 7.797008 4.352980 5.155912 2.823409 6.146665 5.392500 2.425099 2.427487 7.157710 6.505202 7.321057 1.406188 1.408944 0.000000 8.292365 1.408365 1.255642 3.210011 2.610545 4.203960 1.494193 3.861391 5.567579 4.188724 2.446450 4.321861 3.767847 6.642163 5.522681 6.598241 0.000000 6.619599 3.805600 5.158425 1.106747 2.148366 2.155484 3.349650 2.716500 2.617032 3.456014 4.504203 4.059890 4.798258 4.030233 4.620436 4.823120 4.018623 0.000000 6.623118 2.149858 3.925407 1.099912 2.173799 2.158823 2.754000 3.429702 3.265436 2.854927 4.163947 4.635931 4.933440 4.483875 4.187579 4.826808 2.778385 1.778822 0.000000 6.591462 5.057946 5.846660 2.662880 2.167219 2.992362 3.429670 1.096379 3.255240 3.921449 3.896157 2.168868 3.433618 4.310138 4.833789 4.973914 4.764515 2.571001 3.725711 0.000000 4.965892 5.479492 7.196387 2.770443 3.862397 2.179858 5.234037 3.910344 1.096718 3.435010 6.305500 5.255301 6.326038 2.169480 3.921367 3.416148 5.966583 2.359304 3.513879 3.163389 0.000000 4.969106 2.668495 4.501790 2.759999 3.045799 2.177628 3.347343 3.965784 3.430749 1.095128 4.435835 4.905491 5.111414 3.924467 2.171089 3.420458 3.402118 3.820267 2.795639 4.301772 4.342030 0.000000 9.619124 3.927443 2.439551 4.796693 3.450535 5.753576 2.166833 3.894085 6.991455 5.757110 1.094620 3.432906 2.178480 8.034710 6.973112 8.002315 2.571791 5.425145 4.854968 4.990438 7.310009 5.035258 0.000000 8.394895 6.230371 6.148578 4.689914 3.462596 5.181811 3.931196 2.173735 5.650357 5.718945 3.428316 1.095669 2.183071 6.535573 6.591999 6.941914 5.417047 4.769455 5.577242 2.494806 5.645236 5.766031 4.346422 0.000000 9.776226 5.818036 4.861683 5.492347 3.964227 6.262907 3.458040 3.438673 7.172696 6.472139 2.172011 2.185972 1.094823 8.134044 7.514127 8.264147 4.618077 5.863998 6.012574 4.342621 7.345987 6.075254 2.516207 2.524350 0.000000 2.925654 6.975028 8.915663 4.751386 5.732601 3.461211 7.009918 5.690435 2.188483 3.923244 8.025168 6.891170 7.983609 1.093887 3.448167 2.176341 7.663165 4.716853 5.390241 4.915589 2.507928 5.018317 9.002942 7.137817 8.939521 0.000000 2.924459 5.074378 6.925664 4.746011 5.216811 3.459144 5.739192 5.727373 3.918661 2.184675 6.655740 6.626257 7.058033 3.446774 1.094000 2.177276 5.890273 5.594150 4.953552 5.713932 5.015307 2.511625 7.276434 7.231454 7.925989 4.345766 0.000000 8.075032 0.996134 2.347670 3.815464 3.951143 4.472953 3.287373 5.346891 5.804327 4.202658 4.378851 6.072674 5.671116 6.710165 5.368098 6.503018 1.960387 4.667142 2.944787 6.049290 6.321788 3.367909 4.416821 7.157618 6.540888 7.740594 5.594733 0.000000 0.8065023 0.1997221 0.1796862 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= 192 193 194 194 194 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7330 LenP2D= 24291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.61D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 195 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.27331077169 -1149.28118158284 -0.007870811147 -1149.49239281859 -0.211211235756 -1149.12825690184 0.364135916754 -1149.56910512031 -0.440848218474 -1149.60221868295 -0.033113562639 -1149.60584018317 -0.003621500216 -1149.60594453767 -0.000104354500 -1149.60596333809 -0.000018800427 -1149.60608013302 -0.000116794925 -1149.60608013456 -0.000000001540 -1149.60608034714 -0.000000212583 -1149.60608047540 -0.000000128263 -1149.60608050858 -0.000000033180 -1149.60608051044 -0.000000001859 -1149.60608051070 -0.000000000258 -1149.60608051070 0.000000000002 -1149.60608051069 0.000000000005 -1149.60608051 18 1.146117127490e+03 -5.095545471427e+03 1.602310008085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61550378e-01 2.21806392e-01 2.05087298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.043398863 0.003210297 0.017473337 -0.017237596 -0.002554815 0.025511256 0.015755163 -0.016230586 -0.021575942 -0.008441426 -0.009403604 -0.015206310 -0.009133487 -0.004788408 -0.006069706 0.035268678 -0.001822427 -0.016102120 0.001512564 0.012005371 0.007677264 0.002623516 0.011557304 0.000716175 -0.013439164 0.008924460 -0.002008358 -0.008012538 -0.008402622 0.010428043 0.011231088 0.001153202 0.007060045 -0.002319914 0.010205334 -0.000061301 0.009126217 0.005056903 0.006274728 -0.008497271 0.012396219 -0.005961899 -0.002496263 -0.011090150 0.010783201 0.028336997 -0.001472034 -0.011302064 0.002681085 0.000571825 -0.006805542 -0.001357028 0.003355799 -0.005038297 0.005285208 -0.005024197 0.002799466 -0.006866072 -0.000550523 -0.002903107 0.002475069 0.002833772 -0.004813973 0.005102463 -0.003353700 0.001530041 0.004039083 -0.003667044 0.002092805 -0.000661381 0.006507061 0.000648679 0.004479235 0.002908177 0.003273463 -0.005519001 0.003180853 -0.000299825 -0.004120190 -0.002613229 0.003946316 0.003583828 -0.012893238 -0.002066376 0.043398863 0.010671788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.63086467666 -1149.63100001466 -0.000135337999 -1149.63099707014 0.000002944522 -1149.63100119112 -0.000004120980 -1149.63100864242 -0.000007451302 -1149.63100821149 0.000000430929 -1149.63100885831 -0.000000646822 -1149.63100891186 -0.000000053549 -1149.63100898164 -0.000000069776 -1149.63100898297 -0.000000001328 -1149.63100898308 -0.000000000116 -1149.63100898312 -0.000000000035 -1149.63100898 12 1.144891522855e+03 -5.048923912403e+03 1.579848202347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 -100.700659 -18.821179 -18.772491 -10.047527 -9.967236 -9.942059 -9.941190 -9.927190 -9.926327 -9.923716 -9.922202 -9.921497 -9.921045 -9.919726 -9.919181 -9.914759 -9.912136 -9.179681 -7.005380 -6.991744 -6.991427 -1.025429 -0.942314 -0.810314 -0.800370 -0.765412 -0.723210 -0.709488 -0.690132 -0.678419 -0.627147 -0.607145 -0.565907 -0.555650 -0.543258 -0.530152 -0.484366 -0.461750 -0.447327 -0.432846 -0.427855 -0.418339 -0.415249 -0.402036 -0.397447 -0.388569 -0.384619 -0.379907 -0.362797 -0.351334 -0.348771 -0.337425 -0.324458 -0.320687 -0.317033 -0.305734 -0.286279 -0.281202 -0.266928 -0.249787 -0.241277 -0.238847 -0.237074 -0.215658 -0.096321 -0.057036 -0.050347 -0.044692 -0.013720 -0.011658 0.031179 0.079673 0.082948 0.090821 0.096217 0.110038 0.121418 0.124802 0.128337 0.140094 0.141280 0.146842 0.156154 0.160228 0.167027 0.177397 0.184803 0.201372 0.204118 0.215588 0.222924 0.241019 0.244016 0.261663 0.266707 0.270475 0.284282 0.292788 0.298201 0.309559 0.314444 0.323651 0.326497 0.339470 0.342410 0.346242 0.347718 0.356377 0.357129 0.365902 0.376623 0.380252 0.388020 0.392777 0.401350 0.404696 0.409446 0.414813 0.422262 0.427420 0.431098 0.436221 0.443733 0.461735 0.473465 0.497857 0.505892 0.514466 0.522582 0.532722 0.551550 0.575432 0.603816 0.609118 0.619315 0.621731 0.623630 0.640612 0.649177 0.679650 0.687327 0.692995 0.697687 0.725343 0.738193 0.739222 0.768664 0.787053 0.789919 0.813908 0.826096 0.844793 0.878924 0.892993 0.922366 0.938791 0.943976 0.968503 0.982796 0.993230 1.006584 1.025226 1.053979 1.060246 1.079043 1.116755 1.132744 1.165097 1.185009 1.189940 1.225417 1.260541 1.291499 1.354477 1.413984 1.455732 1.466993 1.589595 1.724165 5.877051 5.907959 5.912609 8.802540 22.246204 22.338701 22.477539 22.522442 22.560574 22.564519 22.566795 22.626012 22.657811 22.668460 22.687330 22.698029 22.763090 22.775377 41.453610 41.538486 217.703316 137.016906 29.116030 29.117043 15.956353 15.956692 15.955736 15.953964 15.955810 15.955571 15.954240 15.954857 15.955543 15.954776 15.954136 15.954907 15.954447 15.955136 21.398071 20.479142 20.497484 20.497493 2.502755 2.849269 1.788534 1.576352 2.149941 1.700757 1.665485 1.613373 1.855296 1.778221 1.703784 1.440427 1.547131 1.692984 1.462207 1.320945 1.359461 1.441360 1.420354 1.461542 1.758653 1.704384 1.570111 1.398877 1.204783 1.253903 1.617575 1.715330 1.649647 1.189866 1.308903 1.394534 1.554784 1.455345 1.555539 2.151589 1.975302 2.374621 1.691857 1.298504 1.918533 1.263694 1.614914 1.840143 1.386085 1.416597 1.556175 2.541837 2.012827 1.585930 1.652680 1.695467 1.344822 1.200090 1.344765 1.174083 1.498911 1.679375 1.262115 1.305383 1.444682 1.594921 1.370337 1.474663 1.372131 1.569335 1.066695 1.155549 1.080460 1.482896 1.204922 1.362761 1.367585 1.336400 1.622040 1.420335 1.360927 1.507382 1.736906 1.664296 1.475741 1.796736 1.821043 1.670423 1.778388 1.677348 1.769149 1.848382 1.754628 1.762456 1.756450 1.811132 1.698419 2.105718 1.674899 1.771512 1.922242 1.902990 2.008024 2.177097 1.973413 2.217187 1.824466 2.299086 1.936085 2.365350 2.283697 2.143483 1.966629 2.289037 2.170051 2.772509 3.367798 2.594819 2.283977 2.593714 2.796224 2.296113 2.322377 2.743067 2.905519 2.709976 2.465694 2.478147 2.538425 2.512968 2.413369 2.877391 2.419413 2.917556 2.569613 2.776702 2.726188 2.929214 2.991047 2.947644 2.872801 3.020522 2.994272 3.002588 2.968875 3.109295 3.154512 3.012011 3.000405 2.722957 2.974245 2.644887 2.694208 2.941121 2.885750 2.736803 2.739994 2.841278 2.977516 2.909538 4.869071 5.200465 16.519608 16.515779 16.580516 34.856309 57.411581 57.405976 57.404432 57.407783 57.404878 57.405400 57.406174 57.402664 57.391828 57.401395 57.396426 57.388979 57.381316 57.384533 105.853330 105.841051 561.911197 1.144891522855D+03 PT3390.400S 2017-06-13T09:13:19.000+02:00 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 24 25 26 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.007180 -0.386608 -0.211006 -0.758151 0.386190 0.555191 0.230761 -0.354793 -0.408859 -0.396031 -0.359572 -0.247046 -0.248486 -0.215193 -0.200097 -0.180930 -0.026778 0.236942 0.240800 0.240101 0.244581 0.254720 0.251121 0.236187 0.238749 0.252353 0.251718 0.381316 0.00000 -9.94206 -9.94119 -9.92719 -9.92633 -9.92372 -9.92220 -9.92150 -9.92104 -9.91973 -9.91918 -9.91476 -9.91214 -9.17968 -7.00538 -6.99174 -6.99143 -1.02543 -0.94231 -0.81031 -0.80037 -0.76541 -0.72321 -0.70949 -0.69013 -0.67842 -0.62715 -0.60715 -0.56591 -0.55565 -0.54326 -0.53015 -0.48437 -0.46175 -0.44733 -0.43285 -0.42786 -0.41834 -0.41525 -0.40204 -0.39745 -0.38857 -0.38462 -0.37991 -0.36280 -0.35133 -0.34877 -0.33743 -0.32446 -0.32069 -0.31703 -0.30573 -0.28628 -0.28120 -0.26693 -0.24979 -0.24128 -0.23885 -0.23707 -0.21566 -0.09632 -0.05704 -0.05035 -0.04469 -0.01372 -0.01166 0.03118 0.07967 0.08295 0.09082 0.09622 0.11004 0.12142 0.12480 0.12834 0.14009 0.14128 0.14684 0.15615 0.16023 0.16703 0.17740 0.18480 0.20137 0.20412 0.21559 0.22292 0.24102 0.24402 0.26166 0.26671 0.27048 0.28428 0.29279 0.29820 0.30956 0.31444 0.32365 0.32650 0.33947 0.34241 0.34624 0.34772 0.35638 0.35713 0.36590 0.37662 0.38025 0.38802 0.39278 0.40135 0.40470 0.40945 0.41481 0.42226 0.42742 0.43110 0.43622 0.44373 0.46174 0.47347 0.49786 0.50589 0.51447 0.52258 0.53272 0.55155 0.57543 0.60382 0.60912 0.61931 0.62173 0.62363 0.64061 0.64918 0.67965 0.68733 0.69300 0.69769 0.72534 0.73819 0.73922 0.76866 0.78705 0.78992 0.81391 0.82610 0.84479 0.87892 0.89299 0.92237 0.93879 0.94398 0.96850 0.98280 0.99323 1.00658 1.02523 1.05398 1.06025 1.07904 1.11675 1.13274 1.16510 1.18501 1.18994 1.22542 1.26054 1.29150 1.35448 1.41398 1.45573 1.46699 1.58959 1.72417 5.87705 5.90796 5.91261 8.80254 22.24620 22.33870 22.47754 22.52244 22.56057 22.56452 22.56680 22.62601 22.65781 22.66846 22.68733 22.69803 22.76309 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-0.04676 0.50949 0.12987 0.13207 -0.14614 -0.13692 -0.00053 0.10775 0.14467 -0.22770 0.18177 0.06355 -0.14177 -0.07102 -0.13881 0.02104 -0.19957 0.00153 0.02651 0.18458 0.03281 0.04273 -0.38578 0.27041 0.12442 0.27483 -0.58032 -0.25585 0.47408 0.01861 -1.42580 -0.23290 0.55774 0.11202 -0.45027 -0.07693 -0.36385 0.64765 0.10285 0.08640 -0.44304 0.37324 0.18834 -0.34219 0.84778 -0.31367 -0.19280 -0.41369 -0.17111 -0.15504 0.21978 -0.04707 0.01952 -0.09442 -0.04110 0.00264 -0.00376 -0.16604 0.38399 -0.00029 0.00117 -0.00320 -0.00251 -0.02668 0.01515 0.06393 0.02521 0.02385 0.00886 0.06099 0.00182 0.02142 -0.00418 -0.02177 -0.02044 -0.02090 0.00788 -0.01047 -0.00660 -0.00055 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97453 1.01051 1.08682 0.92832 1.78538 1.80271 1.79949 0.22871 0.22774 0.22774 0.70170 0.91825 0.87992 0.63629 0.98061 0.90798 1.13237 0.85937 0.95127 0.90050 1.16488 1.01622 1.26319 0.40007 0.24374 0.51818 1.13254 0.85915 0.97553 0.86099 1.09172 1.25589 1.02609 0.27356 0.39926 0.37206 1.17419 0.81409 0.71573 0.76759 0.85725 0.95703 0.89011 0.09429 0.26638 0.17968 1.17445 0.81386 0.75721 0.42469 0.84735 0.91527 0.79392 -0.07647 -0.14133 0.06153 1.17442 0.81399 0.75730 0.38611 0.88842 0.81053 0.87380 -0.12525 0.05229 -0.15935 1.17433 0.81390 0.74815 0.49671 0.89544 0.87015 0.84717 -0.04152 -0.01295 0.14456 1.17438 0.81401 0.75304 0.55324 0.88604 0.91531 0.81524 0.18094 0.05726 0.20992 1.17440 0.81405 0.75186 0.56248 0.90156 0.81707 0.89179 0.08364 0.23157 0.22600 1.17439 0.81401 0.75340 0.55644 0.91886 0.81533 0.87785 0.11593 0.21999 0.11159 1.17441 0.81398 0.75631 0.56321 0.87867 0.92906 0.79315 0.16796 0.05478 0.20336 1.17444 0.81411 0.75932 0.52993 0.86488 0.94318 0.78884 0.04382 0.14885 0.15739 1.17440 0.81415 0.75432 0.54305 0.88097 0.91875 0.81166 0.12066 0.02037 0.20149 1.17438 0.81409 0.75316 0.51834 0.92649 0.82143 0.86862 0.11785 0.18406 0.02459 1.17438 0.81408 0.75334 0.52450 0.89694 0.81851 0.90085 -0.03549 0.18017 0.18154 1.17451 0.81399 0.75065 0.65158 0.77132 0.87018 0.88793 -0.02342 0.16605 0.05063 1.17465 0.81375 0.80441 0.28080 0.80134 0.90565 0.72672 0.08112 0.14240 0.18493 0.51184 0.26449 0.50698 0.22216 0.51533 0.24435 0.51566 0.24920 0.51295 0.22853 0.51056 0.21515 0.51516 0.25103 0.51482 0.24660 0.51186 0.23446 0.51174 0.23561 0.47009 0.14321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.064539 -0.449788 -0.246784 -0.716359 0.429521 0.527737 0.064053 -0.359373 -0.454412 -0.357796 -0.334890 -0.224745 -0.239815 -0.203001 -0.208822 -0.113424 0.084239 0.223671 0.270858 0.240317 0.235136 0.258512 0.274289 0.233807 0.238584 0.253679 0.252648 0.386697 0.00000 3.48462574e-01 4.77812365e-01 -4.61598882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8857 1.2145 -1.1733 1.9068 -125.6605 -94.3153 -101.4825 5.4643 6.1791 -1.4917 -18.5077 12.8374 5.6703 5.4643 6.1791 -1.4917 141.4841 -8.5054 -40.3572 44.9438 51.8998 -21.2086 35.6443 0.2208 -11.1593 25.4642 -6428.7779 -1015.2920 -576.9111 131.2548 226.6381 9.6423 38.9213 67.3792 -10.1966 -1234.9204 -1053.1797 -297.7645 21.4765 29.4800 -2.8619 0 -1149.631009 9.786E-9 6.689E-5 -13.7600161,9.5443186,4.2156975,4.0625403,4.5940351,-1.1090528 C01 [X(C14H11Cl1O2)] 0.3484626 0.4778124 -0.4615989 @ 0.000068335 -0.000011112 -0.000029847 -0.000227497 -0.000127851 -0.000057333 0.000010605 0.000020033 -0.000018587 0.000027816 0.000020960 -0.000123513 -0.000144544 0.000034491 -0.000093773 0.000160424 -0.000105214 0.000076459 -0.000048594 -0.000118560 -0.000010886 0.000085686 -0.000038235 0.000020049 -0.000075077 0.000017600 -0.000013049 -0.000117657 0.000013929 0.000071690 0.000042851 0.000063758 0.000049529 0.000026115 -0.000006117 -0.000003859 0.000018599 0.000010878 0.000028612 0.000062692 0.000017685 -0.000039823 0.000044373 0.000006755 -0.000070713 -0.000115200 -0.000002667 0.000071870 0.000232859 0.000180513 0.000111868 -0.000037923 0.000044527 0.000049485 0.000004162 0.000009904 0.000043510 -0.000020564 0.000002267 -0.000012401 -0.000003289 0.000007614 -0.000014150 0.000021812 -0.000003820 -0.000037610 -0.000007044 -0.000049325 -0.000022407 -0.000025312 0.000004752 0.000004024 0.000002111 -0.000001395 -0.000001451 -0.000010025 0.000004309 -0.000004926 -0.000007148 0.000006925 0.000011212 0.000031434 -0.000002604 0.000016018 235.6015999999999 AuxInfo=1/0/N:12,13,8,11,9,10,14,15,4,6,5,16,7,17,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s14s15;s2s3s7;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000078602 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:12,13,8,11,9,10,14,15,4,6,5,16,7,17,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s14s15;s2s3s7;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30415.inp" -scrdir="/scratch/" chk=000078602-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 000078602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000065 0.027071 0.009482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211455e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.5532054742 200 464 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,13,8,11,9,10,14,15,4,6,5,16,7,17,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s14s15;s2s3s7;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.467048 0.000000 9.452516 2.307890 0.000000 6.180589 2.894291 4.428652 0.000000 6.931477 2.973668 3.743626 1.533135 0.000000 4.651019 3.606884 5.456968 1.529578 2.557655 0.000000 7.874284 2.448069 2.441700 2.636229 1.430693 3.669360 0.000000 7.065344 4.369897 4.871198 2.516665 1.420718 3.160921 2.438726 0.000000 4.110395 4.971252 6.820857 2.564045 3.637218 1.416782 4.919801 3.839199 0.000000 4.110474 3.448201 5.373061 2.562479 3.175609 1.419818 3.891337 3.872854 2.437486 0.000000 8.806968 3.679650 2.826836 3.920124 2.473367 4.862573 1.426884 2.799793 6.026792 5.007274 0.000000 8.073220 5.156200 5.078999 3.840242 2.477259 4.482717 2.835605 1.408245 5.174257 4.978904 2.431848 0.000000 8.902510 4.880426 4.226878 4.397963 2.869420 5.200313 2.467488 2.442497 6.142395 5.472411 1.404221 1.415247 0.000000 2.796439 5.940427 7.889691 3.871476 4.835445 2.468394 6.043949 4.939425 1.414911 2.829379 7.092191 6.165692 7.153468 0.000000 2.798047 4.723669 6.662070 3.866140 4.490997 2.465511 5.228884 4.961832 2.824694 1.411523 6.236829 5.997394 6.577941 2.459484 0.000000 1.827613 5.814115 7.797008 4.352980 5.155912 2.823409 6.146665 5.392501 2.425098 2.427488 7.157711 6.505202 7.321058 1.406187 1.408944 0.000000 8.292365 1.408365 1.255641 3.210012 2.610545 4.203961 1.494194 3.861391 5.567580 4.188724 2.446450 4.321861 3.767847 6.642163 5.522682 6.598242 0.000000 6.619598 3.805600 5.158425 1.106747 2.148366 2.155484 3.349650 2.716500 2.617031 3.456013 4.504203 4.059890 4.798259 4.030233 4.620436 4.823120 4.018623 0.000000 6.623117 2.149857 3.925407 1.099913 2.173799 2.158822 2.754000 3.429702 3.265436 2.854926 4.163947 4.635931 4.933441 4.483875 4.187578 4.826807 2.778385 1.778822 0.000000 6.591462 5.057946 5.846659 2.662879 2.167219 2.992362 3.429669 1.096379 3.255240 3.921449 3.896157 2.168868 3.433618 4.310138 4.833789 4.973915 4.764515 2.571001 3.725711 0.000000 4.965892 5.479493 7.196387 2.770442 3.862397 2.179858 5.234037 3.910344 1.096718 3.435011 6.305501 5.255301 6.326038 2.169481 3.921368 3.416148 5.966583 2.359304 3.513879 3.163389 0.000000 4.969106 2.668495 4.501790 2.759999 3.045798 2.177628 3.347343 3.965783 3.430749 1.095127 4.435835 4.905490 5.111414 3.924466 2.171089 3.420458 3.402118 3.820267 2.795638 4.301771 4.342030 0.000000 9.619123 3.927443 2.439550 4.796693 3.450535 5.753576 2.166833 3.894084 6.991455 5.757109 1.094620 3.432906 2.178480 8.034710 6.973112 8.002315 2.571790 5.425145 4.854969 4.990437 7.310009 5.035257 0.000000 8.394895 6.230371 6.148577 4.689914 3.462597 5.181811 3.931195 2.173735 5.650358 5.718945 3.428317 1.095669 2.183071 6.535573 6.592000 6.941915 5.417048 4.769455 5.577243 2.494806 5.645236 5.766031 4.346421 0.000000 9.776226 5.818036 4.861682 5.492348 3.964228 6.262907 3.458040 3.438673 7.172697 6.472139 2.172012 2.185972 1.094823 8.134044 7.514128 8.264148 4.618078 5.863998 6.012574 4.342621 7.345988 6.075254 2.516207 2.524350 0.000000 2.925654 6.975029 8.915663 4.751386 5.732601 3.461212 7.009918 5.690436 2.188484 3.923245 8.025169 6.891170 7.983609 1.093888 3.448167 2.176341 7.663166 4.716854 5.390241 4.915589 2.507929 5.018318 9.002942 7.137818 8.939521 0.000000 2.924459 5.074379 6.925664 4.746011 5.216810 3.459145 5.739192 5.727373 3.918661 2.184676 6.655741 6.626258 7.058034 3.446773 1.094000 2.177276 5.890274 5.594150 4.953552 5.713932 5.015307 2.511625 7.276434 7.231455 7.925990 4.345766 0.000000 8.075031 0.996134 2.347670 3.815464 3.951142 4.472952 3.287374 5.346890 5.804326 4.202658 4.378851 6.072674 5.671116 6.710164 5.368098 6.503018 1.960387 4.667142 2.944786 6.049289 6.321788 3.367909 4.416821 7.157618 6.540888 7.740595 5.594733 0.000000 C14H11ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,13,8,11,9,10,14,15,4,6,5,16,7,17,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s9;s10;s1s14s15;s2s3s7;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8065023 0.1997222 0.1796862 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= 8256 NPrTT= 42005 LenC2= 7330 LenP2D= 24291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.61D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.32824475138 -1149.30577050222 0.022474249158 -1149.50381898385 -0.198048481629 -1149.47688984446 0.026929139395 -1149.61741458514 -0.140524740678 -1149.62903183838 -0.011617253248 -1149.63067715365 -0.001645315272 -1149.63099054969 -0.000313396031 -1149.63101197586 -0.000021426175 -1149.63100826014 0.000003715723 -1149.63100713484 0.000001125295 -1149.63100866281 -0.000001527965 -1149.63100871122 -0.000000048409 -1149.63100876178 -0.000000050567 -1149.63100876836 -0.000000006573 -1149.63100876879 -0.000000000430 -1149.63100876879 -0.000000000002 -1149.63100876881 -0.000000000021 -1149.63100877 18 1.144891530727e+03 -5.048923973136e+03 1.579848228166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083681. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 4.07D+02 9.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.25D+02 2.04D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 6.42D-01 1.17D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 6.80D-04 3.46D-03. 69 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.11D-07 2.36D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 1.90D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 3.78D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.322 7.643 155.208 11.006 7.845 116.921 388.098 40.150 306.120 34.352 29.924 230.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726.900S 2017-06-13T09:20:34.000+02:00 -100.70066 -18.82118 -18.77249 -10.04753 -9.96723 -9.94206 -9.94119 -9.92719 -9.92633 -9.92372 -9.92220 -9.92150 -9.92104 -9.91973 -9.91918 -9.91475 -9.91214 -9.17968 -7.00538 -6.99174 -6.99143 -1.02543 -0.94231 -0.81031 -0.80037 -0.76541 -0.72321 -0.70949 -0.69013 -0.67842 -0.62715 -0.60715 -0.56591 -0.55565 -0.54326 -0.53015 -0.48437 -0.46175 -0.44733 -0.43285 -0.42785 -0.41834 -0.41525 -0.40204 -0.39745 -0.38857 -0.38462 -0.37991 -0.36280 -0.35134 -0.34877 -0.33743 -0.32446 -0.32069 -0.31703 -0.30573 -0.28628 -0.28120 -0.26693 -0.24979 -0.24128 -0.23885 -0.23708 -0.21566 -0.09632 -0.05704 -0.05035 -0.04469 -0.01372 -0.01166 0.03118 0.07967 0.08295 0.09082 0.09623 0.11003 0.12142 0.12480 0.12833 0.14009 0.14127 0.14685 0.15615 0.16023 0.16703 0.17739 0.18480 0.20138 0.20412 0.21558 0.22293 0.24101 0.24403 0.26166 0.26670 0.27048 0.28427 0.29280 0.29820 0.30956 0.31445 0.32366 0.32651 0.33946 0.34240 0.34625 0.34772 0.35638 0.35713 0.36590 0.37662 0.38026 0.38802 0.39275 0.40135 0.40472 0.40944 0.41482 0.42227 0.42741 0.43108 0.43622 0.44373 0.46173 0.47346 0.49785 0.50589 0.51445 0.52257 0.53271 0.55154 0.57543 0.60381 0.60911 0.61931 0.62175 0.62361 0.64061 0.64917 0.67966 0.68733 0.69300 0.69769 0.72536 0.73818 0.73920 0.76866 0.78704 0.78992 0.81390 0.82610 0.84479 0.87892 0.89298 0.92236 0.93879 0.94397 0.96850 0.98280 0.99323 1.00658 1.02522 1.05399 1.06025 1.07907 1.11676 1.13275 1.16510 1.18500 1.18994 1.22541 1.26055 1.29149 1.35447 1.41398 1.45574 1.46698 1.58959 1.72416 5.87705 5.90795 5.91261 8.80254 22.24620 22.33870 22.47754 22.52244 22.56057 22.56452 22.56679 22.62601 22.65781 22.66846 22.68733 22.69803 22.76309 22.77538 41.45361 41.53848 217.70332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.064552 -0.449775 -0.246783 -0.716347 0.429541 0.527718 0.063972 -0.359419 -0.454397 -0.357784 -0.334870 -0.224763 -0.239803 -0.203052 -0.208834 -0.113390 0.084296 0.223661 0.270856 0.240351 0.235143 0.258492 0.274287 0.233822 0.238577 0.253700 0.252653 0.386701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C C C C C C C C -0.064552 -0.063074 -0.246783 -0.221831 0.429541 0.527718 0.063972 -0.119069 -0.219254 -0.099292 -0.060583 0.009059 -0.001226 0.050648 0.043819 -0.113390 0.084296 0.00000 -3.52672155e-01 4.97394229e-01 4.37243275e-01 2.20321708e+02 7.64256651e+00 1.55207887e+02 1.10064495e+01 7.84454647e+00 1.16920945e+02 -0.9198 0.0021 0.0021 0.0027 5.7948 8.1569 23.1972 26.4989 37.1643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1421 26.4839 37.1266 55.6112 105.8935 129.0373 171.9437 214.8312 253.5440 289.9160 299.1456 363.5611 382.3532 388.6203 409.2429 417.4660 485.3004 487.1952 515.4528 586.0755 602.6502 606.6438 627.4699 635.8608 691.7179 704.4244 722.0517 758.8711 791.1420 794.0614 825.8837 830.3919 846.3538 898.8445 928.2125 954.8271 968.8151 979.0319 1000.1856 1003.4168 1003.8448 1055.6029 1071.6504 1081.8388 1107.4758 1164.8152 1175.6949 1183.3651 1189.3375 1191.4927 1212.6499 1282.2569 1298.1307 1307.8204 1320.3612 1375.1031 1385.7394 1396.1965 1433.8813 1470.5178 1477.2277 1480.1609 1573.5085 1587.4069 1598.6451 1608.4405 1633.3357 3004.2034 3096.2058 3125.8599 3126.5838 3142.0583 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