Gaussian 09 GINC-KIMIK2080 CBGUSER 000280259 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.5075999999998 0 1 AuxInfo=1/0/N:14,10,11,8,9,17,18,7,6,19,15,16,12,13,3,1,2,5,4/E:(2,3)(4,5)(6,7)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s4;s4s5s6;s7;s1s12;s2s12;s15;s16;s3s17s18;s8;s9;s10;s11;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18919.inp" -scrdir="/scratch/" chk=000280259.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 000280259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 14 14 14 15 16 17 17 18 18 15 16 19 12 13 13 8 9 13 10 11 14 10 20 11 21 22 23 15 16 24 25 26 17 18 19 27 19 28 1.7061 1.7062 1.7197 1.3847 1.4173 1.2013 1.4074 1.4047 1.4711 1.4072 1.4058 1.4915 1.392 1.094 1.3935 1.0946 1.0889 1.0889 1.4046 1.4045 1.0991 1.0991 1.1018 1.3966 1.3966 1.3992 1.0924 1.3991 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 4 4 15 4 4 5 7 7 7 24 24 25 1 1 12 2 2 12 15 15 19 16 16 19 3 3 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 9 13 13 11 14 14 10 20 20 11 21 21 8 22 22 9 23 23 15 16 16 5 6 6 24 25 26 25 26 26 12 17 17 12 18 18 19 27 27 19 28 28 17 18 18 119.0539 120.0072 117.9352 122.0576 119.6078 120.1412 120.2467 119.9228 119.5474 120.5297 119.9005 119.5827 120.5168 120.2572 119.9619 119.7809 120.3044 119.9899 119.7057 119.7136 119.759 120.3313 120.348 108.7041 130.9479 112.5756 112.5526 110.641 106.8617 106.9303 106.9356 119.0687 120.7337 120.1962 119.0666 120.7326 120.1994 118.3334 120.655 121.011 118.3308 120.6547 121.014 118.6964 118.6981 122.6056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 9 9 13 13 8 8 13 13 8 8 9 9 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 20 20 6 6 21 21 4 4 16 16 4 4 15 15 1 1 12 12 2 2 12 12 15 15 27 27 16 16 28 28 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 16 5 6 10 20 10 20 11 21 11 21 4 5 4 5 8 22 8 22 9 23 9 23 24 25 26 24 25 26 7 22 7 22 7 23 7 23 1 17 1 17 2 18 2 18 19 27 19 27 19 28 19 28 3 18 3 18 3 17 3 17 92.8498 -92.222 -0.049 179.9555 0.0388 -179.9669 -179.9603 0.034 -0.0397 179.9664 179.9594 -0.0345 179.9879 -0.007 -0.0111 179.9939 -0.1214 179.8459 -179.3653 0.602 0.1205 -179.8495 179.3636 -0.6064 -151.3525 -30.5016 89.0686 29.4085 150.2593 -90.1704 0.0421 -179.9252 -179.9522 0.0805 -0.0403 179.9298 179.9535 -0.0763 -5.3334 174.2463 179.7679 -0.6525 5.329 -174.2503 -179.7746 0.6461 179.9453 -0.317 0.3727 -179.8896 -179.9325 0.3245 -0.3603 179.8967 179.9465 -0.0937 0.2098 -179.8304 -179.9527 0.0875 -0.2107 179.8295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51783 LenC2= 8556 LenP2D= 26720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01148 0.01459 0.01544 0.01758 0.01791 0.01999 0.02029 0.02041 0.02051 0.02067 0.02075 0.02089 0.02095 0.02098 0.02102 0.02104 0.02112 0.02118 0.02119 0.02122 0.02127 0.06019 0.07146 0.07328 0.13338 0.15758 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16032 0.16046 0.21981 0.22021 0.23442 0.23509 0.24103 0.24498 0.24936 0.24996 0.25000 0.25000 0.25003 0.25018 0.25466 0.27740 0.28929 0.33221 0.33523 0.33783 0.33859 0.33976 0.34338 0.34391 0.34532 0.34593 0.34913 0.34939 0.35159 0.38096 0.41369 0.41674 0.41730 0.41959 0.43413 0.44541 0.44898 0.45142 0.45615 0.45857 0.45979 0.46005 0.46675 0.51796 0.94673 RFO step: Lambda=-1.20413976D-06. 1 2 0.00112001 0.00000076 0.00000074 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.41659 3.41668 3.43269 2.65723 2.73203 2.35224 2.68399 2.68219 2.79473 2.68608 2.68506 2.86608 2.65782 2.06953 2.66041 2.06556 2.07148 2.07156 2.67161 2.67172 2.08574 2.08584 2.09299 2.66019 2.66025 2.66066 2.06368 2.66074 2.06376 2.05533 2.08688 2.05891 2.13739 2.06550 2.10915 2.10838 2.09547 2.07351 2.11420 2.09147 2.08362 2.10808 2.11175 2.08360 2.08783 2.11527 2.08183 2.08608 2.10938 2.11154 2.05986 2.12266 1.93104 2.22948 1.94763 1.94832 1.93171 1.88968 1.87167 1.87139 2.07708 2.07854 2.12756 2.07710 2.07853 2.12756 2.05678 2.10766 2.11874 2.05672 2.10775 2.11871 2.07245 2.07286 2.13788 1.62528 -1.59238 0.00242 -3.14072 -0.00025 3.13753 -3.13897 -0.00118 0.00046 -3.13681 3.13904 0.00177 -3.14155 -0.00163 0.00301 -3.14026 0.00589 -3.13476 -3.11702 0.02552 -0.00569 3.13445 3.11722 -0.02582 -2.65000 -0.53278 1.55026 0.51074 2.62796 -1.57219 -0.00299 3.13766 -3.14069 -0.00004 0.00258 -3.13756 3.13979 -0.00035 -0.07727 3.06474 3.13819 -0.00298 0.07570 -3.06550 -3.13985 0.00213 -3.13939 0.00113 0.00178 -3.14089 -3.14133 0.00099 -0.00012 -3.14099 -3.14144 0.00036 0.00124 -3.14015 3.14063 -0.00116 -0.00170 3.13970 -0.00014 -0.00015 -0.00011 -0.00013 0.00031 -0.00032 0.00005 0.00011 0.00032 0.00003 0.00002 0.00000 0.00009 0.00000 0.00009 -0.00006 0.00002 0.00002 0.00012 0.00012 0.00005 0.00005 0.00004 0.00003 0.00002 0.00005 0.00005 0.00005 0.00005 0.00026 -0.00009 -0.00007 0.00016 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00018 0.00017 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00005 -0.00006 0.00002 0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00005 0.00005 -0.00010 0.00003 0.00004 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00073 -0.00073 -0.00048 0.00030 0.00001 0.00012 0.00007 0.00006 0.00041 0.00010 0.00009 0.00009 0.00012 0.00000 0.00010 -0.00004 0.00007 0.00008 0.00016 0.00016 0.00008 0.00008 0.00006 0.00008 0.00008 0.00008 0.00016 0.00008 0.00016 0.00043 -0.00004 -0.00015 0.00019 -0.00014 0.00008 0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00011 -0.00006 -0.00005 -0.00022 -0.00034 0.00058 0.00014 0.00008 -0.00023 -0.00010 -0.00009 0.00008 0.00013 -0.00001 0.00000 0.00033 0.00028 -0.00061 0.00032 0.00028 -0.00060 0.00061 -0.00031 -0.00030 0.00061 -0.00031 -0.00030 0.00031 0.00029 -0.00059 -0.00088 -0.00055 -0.00045 0.00080 -0.00014 -0.00012 -0.00003 -0.00001 0.00014 0.00012 0.00003 0.00001 -0.00083 0.00051 -0.00072 0.00062 0.00013 0.00016 0.00019 0.00022 -0.00013 -0.00016 -0.00018 -0.00022 0.00005 0.00007 0.00006 0.00010 0.00013 0.00012 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00005 0.00029 0.00033 0.00000 0.00004 -0.00027 -0.00033 0.00002 -0.00004 -0.00003 0.00007 -0.00008 0.00003 0.00001 -0.00009 0.00007 -0.00003 0.00013 0.00011 0.00003 0.00000 -0.00013 -0.00010 -0.00003 0.00000 -0.00023 -0.00024 -0.00036 -0.00063 0.00051 -0.00055 -0.00002 0.00008 0.00029 -0.00006 -0.00008 -0.00021 0.00000 0.00000 0.00001 -0.00008 -0.00004 -0.00004 0.00009 0.00009 0.00004 0.00005 0.00004 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00064 -0.00020 -0.00009 0.00029 0.00007 -0.00006 -0.00001 0.00015 -0.00001 -0.00014 0.00013 -0.00004 -0.00009 -0.00007 0.00000 0.00008 -0.00007 0.00001 0.00006 -0.00001 0.00028 -0.00025 -0.00059 0.00026 0.00033 0.00012 0.00011 0.00019 -0.00025 -0.00009 -0.00010 -0.00020 0.00001 0.00019 -0.00018 0.00000 0.00018 -0.00012 0.00013 -0.00001 -0.00011 0.00012 -0.00001 -0.00006 -0.00005 0.00011 0.00212 0.00238 -0.00050 -0.00032 -0.00009 -0.00001 0.00011 0.00019 0.00009 0.00000 -0.00013 -0.00021 -0.00009 0.00010 0.00013 0.00032 -0.00009 -0.00020 -0.00019 -0.00030 0.00009 0.00018 0.00019 0.00028 -0.00021 -0.00037 -0.00030 -0.00032 -0.00048 -0.00041 0.00009 0.00020 0.00001 0.00012 -0.00009 -0.00018 0.00000 -0.00009 0.00000 -0.00002 -0.00027 -0.00029 -0.00027 -0.00004 -0.00001 0.00022 0.00008 0.00011 0.00011 0.00013 0.00026 0.00009 0.00003 -0.00014 0.00028 0.00016 0.00025 0.00014 -0.00034 -0.00023 -0.00017 -0.00006 -0.00096 -0.00097 -0.00084 -0.00032 0.00052 -0.00043 0.00005 0.00014 0.00071 0.00003 0.00001 -0.00011 0.00012 0.00000 0.00011 -0.00012 0.00004 0.00004 0.00025 0.00024 0.00012 0.00013 0.00011 0.00003 0.00003 0.00008 0.00015 0.00007 0.00015 0.00107 -0.00024 -0.00024 0.00049 -0.00007 0.00002 0.00005 0.00017 0.00001 -0.00018 0.00012 -0.00002 -0.00009 -0.00001 -0.00004 0.00005 0.00003 -0.00005 0.00002 -0.00022 -0.00007 0.00032 -0.00045 0.00034 0.00010 0.00002 0.00001 0.00028 -0.00012 -0.00010 -0.00010 0.00013 0.00029 -0.00042 0.00014 0.00028 -0.00042 0.00049 -0.00018 -0.00031 0.00051 -0.00019 -0.00031 0.00025 0.00023 -0.00049 0.00124 0.00183 -0.00095 0.00048 -0.00023 -0.00013 0.00008 0.00018 0.00023 0.00013 -0.00010 -0.00021 -0.00092 0.00061 -0.00059 0.00094 0.00004 -0.00004 -0.00001 -0.00009 -0.00004 0.00001 0.00001 0.00006 -0.00017 -0.00030 -0.00023 -0.00022 -0.00035 -0.00028 0.00009 0.00017 -0.00001 0.00007 -0.00010 -0.00015 0.00001 -0.00004 0.00029 0.00031 -0.00027 -0.00025 -0.00055 -0.00037 0.00001 0.00019 0.00005 0.00018 0.00003 0.00016 0.00027 0.00000 0.00010 -0.00017 0.00041 0.00027 0.00028 0.00014 -0.00047 -0.00033 -0.00020 -0.00006 3.41563 3.41571 3.43185 2.65691 2.73255 2.35181 2.68404 2.68233 2.79544 2.68611 2.68507 2.86597 2.65794 2.06953 2.66052 2.06544 2.07152 2.07160 2.67187 2.67196 2.08586 2.08597 2.09309 2.66023 2.66028 2.66074 2.06383 2.66082 2.06391 2.05639 2.08664 2.05866 2.13788 2.06544 2.10917 2.10843 2.09564 2.07352 2.11402 2.09159 2.08359 2.10799 2.11174 2.08356 2.08788 2.11530 2.08178 2.08610 2.10915 2.11147 2.06018 2.12222 1.93139 2.22958 1.94765 1.94833 1.93199 1.88956 1.87157 1.87130 2.07721 2.07883 2.12715 2.07723 2.07881 2.12714 2.05728 2.10748 2.11843 2.05723 2.10756 2.11840 2.07270 2.07309 2.13739 1.62651 -1.59055 0.00148 -3.14025 -0.00049 3.13740 -3.13889 -0.00100 0.00069 -3.13668 3.13894 0.00157 3.14072 -0.00102 0.00242 -3.13932 0.00593 -3.13480 -3.11702 0.02543 -0.00573 3.13447 3.11723 -0.02576 -2.65017 -0.53308 1.55002 0.51053 2.62761 -1.57247 -0.00290 3.13783 -3.14070 0.00003 0.00248 -3.13771 3.13980 -0.00040 -0.07698 3.06506 3.13792 -0.00323 0.07516 -3.06587 -3.13984 0.00231 -3.13934 0.00131 0.00181 -3.14073 -3.14106 0.00100 -0.00003 -3.14116 -3.14103 0.00063 0.00152 -3.14001 3.14016 -0.00149 -0.00190 3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000072 0.003374 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172327e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 14 14 14 15 16 17 17 18 18 15 16 19 12 13 13 8 9 13 10 11 14 10 20 11 21 22 23 15 16 24 25 26 17 18 19 27 19 28 1.808 1.808 1.8165 1.4061 1.4457 1.2448 1.4203 1.4194 1.4789 1.4214 1.4209 1.5167 1.4065 1.0951 1.4078 1.093 1.0962 1.0962 1.4138 1.4138 1.1037 1.1038 1.1076 1.4077 1.4077 1.408 1.0921 1.408 1.0921 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 8 8 9 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 4 4 15 4 4 5 7 7 7 24 24 25 1 1 12 2 2 12 15 15 19 16 16 19 3 3 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 9 13 13 11 14 14 10 20 20 11 21 21 8 22 22 9 23 23 15 16 16 5 6 6 24 25 26 25 26 26 12 17 17 12 18 18 19 27 27 19 28 28 17 18 18 117.7615 119.5696 117.9667 122.4635 118.3446 120.8452 120.8014 120.0617 118.8034 121.1346 119.8327 119.3825 120.7844 120.9946 119.3815 119.6238 121.1959 119.2802 119.5238 120.8584 120.9823 118.0212 121.6197 110.6407 127.7396 111.5909 111.6304 110.6791 108.2707 107.2388 107.2229 119.008 119.0916 121.9004 119.0089 119.0909 121.9002 117.8451 120.76 121.3949 117.8415 120.7653 121.3932 118.7426 118.766 122.4915 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 13 12 12 9 9 13 13 8 8 13 13 8 8 9 9 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 20 20 6 6 21 21 4 4 16 16 4 4 15 15 1 1 12 12 2 2 12 12 15 15 27 27 16 16 28 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 16 5 6 10 20 10 20 11 21 11 21 4 5 4 5 8 22 8 22 9 23 9 23 24 25 26 24 25 26 7 22 7 22 7 23 7 23 1 17 1 17 2 18 2 18 19 27 19 27 19 28 19 28 3 18 3 18 3 17 3 93.1216 -91.2365 0.1389 -179.9502 -0.0146 179.7674 -179.8498 -0.0677 0.0263 -179.7258 179.8538 0.1016 180.0025 -0.0934 0.1724 -179.9235 0.3374 -179.6087 -178.5918 1.4621 -0.3261 179.591 178.6036 -1.4793 -151.8337 -30.5259 88.8231 29.2635 150.5713 -90.0797 -0.1714 179.7746 -179.9483 -0.0023 0.148 -179.7689 179.8966 -0.0203 -4.4274 175.5969 179.8049 -0.1709 4.3374 -175.6404 -179.9003 0.1219 -179.8738 0.0646 0.1019 -179.9596 -179.9847 0.0569 -0.007 -179.9653 -179.991 0.0204 0.071 -179.9176 179.9448 -0.0666 -0.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.5075999999998 AuxInfo=1/0/N:14,10,11,8,9,17,18,7,6,19,15,16,12,13,3,1,2,5,4/E:(2,3)(4,5)(6,7)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s4;s4s5s6;s7;s1s12;s2s12;s15;s16;s3s17s18;s8;s9;s10;s11;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358716 0.000000 5.383421 5.383456 0.000000 2.936733 2.937669 5.867675 0.000000 3.735265 3.719487 6.498826 2.274291 0.000000 4.389124 4.382918 8.104950 2.347373 2.433828 0.000000 6.697315 6.696299 10.806737 4.942527 5.123430 2.803129 0.000000 5.404348 5.393737 9.197943 3.656296 2.936985 1.407383 2.427322 0.000000 4.709730 4.711051 8.510431 2.675478 3.663943 1.404675 2.428025 2.435402 0.000000 6.473113 6.465467 10.485971 4.769503 4.325993 2.423430 1.407167 1.392028 2.804280 0.000000 5.907481 5.909859 9.890701 4.068849 4.848983 2.422115 1.405809 2.803212 1.393540 2.431281 0.000000 2.685582 2.685560 4.486791 1.384712 2.702333 3.652609 6.319985 4.859503 4.053199 6.067006 5.444786 0.000000 3.503542 3.494373 6.741175 1.417329 1.201284 1.471086 4.273581 2.466709 2.516103 3.751009 3.784367 2.415045 0.000000 8.059538 8.050216 12.262989 6.395449 6.593074 4.294620 1.491539 3.791663 3.793320 2.512490 2.512654 7.778380 5.764978 0.000000 1.706149 3.996146 3.979189 2.412109 3.403524 4.509614 7.123860 5.653119 4.898084 6.858938 6.253423 1.404562 3.292711 8.565914 0.000000 3.996130 1.706181 3.979180 2.412641 3.395616 4.506874 7.123446 5.648503 4.898691 6.855661 6.254477 1.404536 3.288265 8.561951 2.436800 0.000000 2.701253 4.522189 2.688044 3.687114 4.486320 5.855943 8.504421 6.971953 6.250996 8.214516 7.614372 2.428251 4.564536 9.950174 1.396572 2.816314 0.000000 4.522219 2.701279 2.688048 3.687503 4.480244 5.853829 8.504094 6.968174 6.251515 8.211760 7.615284 2.428279 4.561304 9.946763 2.816375 1.396585 2.454598 0.000000 3.984899 3.984887 1.719663 4.148565 4.906982 6.392575 9.087078 7.514090 6.797718 8.783843 8.181694 2.767130 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22403 0.97459 1.00936 1.09296 0.91933 1.79841 1.79022 1.80017 0.22694 0.22784 0.22733 0.87649 0.76988 0.89294 0.82119 0.66330 0.89195 0.74382 1.22403 0.97459 1.00935 1.09294 0.91939 1.79869 1.79015 1.79996 0.22692 0.22778 0.22741 0.87996 0.76980 0.88949 0.82698 0.65759 0.89221 0.74382 1.22404 0.97438 1.00991 1.08917 0.92494 1.78276 1.80356 1.80262 0.22825 0.22685 0.22739 0.67705 0.93824 0.92121 0.50793 0.94978 0.95763 1.13226 0.85937 0.93763 0.90675 1.00274 1.27704 1.18753 0.19116 0.45097 0.37438 1.13245 0.85919 0.97521 0.83508 1.26591 1.03831 1.10748 0.36557 0.33697 0.25422 1.17428 0.81391 0.75245 0.44749 0.88721 0.83773 0.91709 -0.06992 0.15920 -0.16555 1.17443 0.81400 0.76526 0.35811 0.91891 0.76304 0.89689 -0.13211 0.12945 -0.16148 1.17438 0.81398 0.75552 0.55022 0.93131 0.76794 0.91912 0.04245 0.20968 0.17523 1.17438 0.81395 0.75587 0.55704 0.95206 0.76236 0.90216 0.07767 0.19918 0.12103 1.17435 0.81402 0.75134 0.54513 0.93629 0.79401 0.90310 0.13425 0.22124 0.12001 1.17435 0.81402 0.75150 0.53895 0.92373 0.79706 0.91214 0.05131 0.23602 0.19174 1.17429 0.81394 0.76469 0.21444 0.76789 0.92639 0.88329 -0.04694 -0.24141 0.09147 1.17457 0.81374 0.80876 0.21618 0.91280 0.75511 0.80899 0.09727 0.14937 0.12120 1.17415 0.81430 0.72433 0.72623 0.88508 0.93080 0.93668 0.14745 0.23514 0.24494 1.17431 0.81389 0.74804 0.65645 0.92996 0.84151 0.84658 0.04901 0.01083 0.21440 1.17431 0.81389 0.74801 0.65637 0.93173 0.84012 0.84619 0.04969 0.01162 0.21244 1.17431 0.81405 0.74828 0.50793 0.90344 0.91593 0.82182 0.03071 0.12076 0.19479 1.17431 0.81405 0.74827 0.50802 0.90425 0.91546 0.82148 0.03395 0.11751 0.19499 1.17436 0.81400 0.75375 0.61526 0.80184 0.94242 0.85858 -0.07102 0.03230 0.21043 0.51235 0.22299 0.51114 0.21233 0.51845 0.23756 0.51845 0.23814 0.51160 0.25680 0.51145 0.25705 0.50761 0.24923 0.50755 0.21351 0.50755 0.21351 3.0014 0.5602 -1.5498 3.4241 -107.3576 -129.1098 -129.8379 -0.7161 0.1420 0.4036 14.7442 -7.0080 -7.7362 -0.7161 0.1420 0.4036 295.7206 -3.1503 -3.3695 37.0380 -4.1525 -0.7000 72.3832 2.9754 -0.2186 -18.2369 -8885.2994 -1284.8619 -705.4420 50.2544 -66.9860 55.2320 -136.3375 -44.7227 -164.5078 -1744.4248 -1633.6146 -329.2677 -53.8393 -20.7672 18.8625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.5075999999998 AuxInfo=1/0/N:14,10,11,8,9,17,18,7,6,19,15,16,12,13,3,1,2,5,4/E:(2,3)(4,5)(6,7)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s4;s4s5s6;s7;s1s12;s2s12;s15;s16;s3s17s18;s8;s9;s10;s11;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555451 0.000000 5.550247 5.550728 0.000000 3.036758 3.039569 6.033123 0.000000 3.872581 3.816802 6.620062 2.350849 0.000000 4.507854 4.492378 8.285399 2.405138 2.447465 0.000000 6.856376 6.855865 11.067286 5.054008 5.162126 2.849923 0.000000 5.518460 5.488004 9.340870 3.720927 2.919377 1.420309 2.461195 0.000000 4.849341 4.864464 8.774712 2.754781 3.711686 1.419356 2.464363 2.453872 0.000000 6.600812 6.581931 10.666279 4.853215 4.324339 2.448820 1.421411 1.406456 2.825325 0.000000 6.055692 6.074480 10.177447 4.162556 4.891021 2.446353 1.420874 2.820636 1.407827 2.440705 0.000000 2.783255 2.783359 4.629292 1.406146 2.759460 3.712519 6.444199 4.913192 4.158782 6.147193 5.566020 0.000000 3.611135 3.582992 6.883280 1.445728 1.244753 1.478909 4.328039 2.484864 2.540704 3.783020 3.819024 2.441556 0.000000 8.245845 8.229451 12.559637 6.532444 6.653180 4.366393 1.516665 3.851452 3.853532 2.555646 2.554631 7.931372 5.844403 0.000000 1.807980 4.090880 4.085158 2.452602 3.467957 4.589954 7.272367 5.723789 5.027997 6.958121 6.401325 1.413756 3.338403 8.746813 0.000000 4.090836 1.808029 4.085413 2.454156 3.440113 4.583117 7.272096 5.710608 5.034476 6.950031 6.409214 1.413813 3.324749 8.740057 2.423968 0.000000 2.779452 4.630387 2.782401 3.748335 4.539830 5.943070 8.664409 7.037319 6.403168 8.312028 7.785780 2.466523 4.616217 10.144585 1.407712 2.822359 0.000000 4.630376 2.779512 2.782768 3.749434 4.517727 5.937581 8.664160 7.026153 6.408460 8.304950 7.792509 2.466599 4.605954 10.138666 2.822399 1.407743 2.468731 0.000000 4.080335 4.080415 1.816500 4.216947 4.950004 6.481362 9.252434 7.574541 6.961406 8.879302 8.365684 2.812793 5.100547 10.743415 2.411539 2.411559 1.407960 1.408006 0.000000 5.667082 5.621720 9.210328 4.078655 2.593824 2.171513 3.458746 1.095146 3.439213 2.184093 3.915645 5.057093 2.664139 4.738075 5.798855 5.778969 7.015566 6.998432 7.514199 0.000000 4.466264 4.505027 8.179601 2.376368 4.009943 2.175246 3.456744 3.441438 1.093047 3.918330 2.179884 3.684909 2.765287 4.733191 4.529857 4.546908 5.856617 5.870322 6.393262 4.335526 0.000000 7.457702 7.433546 11.502672 5.834245 4.989615 3.440381 2.179661 2.168846 3.921500 1.096181 3.435413 7.072864 4.652880 2.758898 7.852816 7.842442 9.179293 9.169998 9.742095 2.514595 5.014495 0.000000 6.584440 6.621693 10.686992 4.792750 5.847929 3.437900 2.178109 3.916851 2.169032 3.434851 1.096221 6.158624 4.705855 2.755676 6.960502 6.976190 8.319113 8.332726 8.897908 5.011844 2.507504 4.342382 0.000000 8.383138 8.694218 12.863001 6.847587 7.268789 4.886650 2.179555 4.611072 4.106164 3.432455 2.716977 8.250510 6.348434 1.103726 8.991979 9.120060 10.392922 10.506078 11.051495 5.570795 4.813834 3.757368 2.505965 0.000000 8.674710 8.968329 13.151765 7.174539 7.002080 4.888844 2.180088 4.109785 4.611747 2.723907 3.428127 8.549065 6.334071 1.103780 9.289200 9.409960 10.686817 10.793817 11.343040 4.827462 5.563708 2.519939 3.748063 1.788971 0.000000 8.986966 8.301573 12.972242 6.981324 7.099322 4.856995 2.171025 4.336273 4.344610 3.076124 3.084132 8.367702 6.307061 1.107561 9.310360 9.028427 10.685302 10.436009 11.162977 5.178960 5.183456 3.182318 3.194667 1.780297 1.780158 0.000000 2.916701 5.722437 2.925887 4.628687 5.316992 6.717262 9.376277 7.767038 7.163887 9.021594 8.511163 3.454847 5.435337 10.836506 2.178694 3.914410 1.092052 3.458875 2.185604 7.719996 6.621055 9.864973 9.023127 11.039824 11.330852 11.448534 0.000000 5.722468 2.916859 2.926467 4.630334 5.283492 6.708690 9.375919 7.749109 7.172340 9.010050 8.522140 3.455002 5.419903 10.826771 3.914493 2.178815 3.458897 1.092096 2.185664 7.692359 6.642620 9.849636 9.045446 11.227615 11.508734 11.034702 4.363078 0.000000 0.6369497 0.1284742 0.1152343 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51783 LenC2= 8494 LenP2D= 26402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2068.00952787642 -2068.01505034413 -0.005522467717 -2068.22501442201 -0.209964077881 -2068.13479275556 0.090221666457 -2068.34828142646 -0.213488670900 -2068.35378196126 -0.005500534807 -2068.35461175228 -0.000829791022 -2068.35479908046 -0.000187328173 -2068.35480491591 -0.000005835449 -2068.35507686915 -0.000271953247 -2068.35507688705 -0.000000017892 -2068.35507696208 -0.000000075033 -2068.35507733079 -0.000000368715 -2068.35507737299 -0.000000042195 -2068.35507737647 -0.000000003483 -2068.35507737663 -0.000000000162 -2068.35507737659 0.000000000045 -2068.35507737661 -0.000000000022 -2068.35507738 18 2.062377083816e+03 -8.281775361374e+03 2.452162121461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18085707e+00 2.20381233e-01 -6.09721737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023991874 0.039387755 0.016476672 0.023344821 -0.039448901 -0.017289670 -0.046747933 0.000096335 0.000662860 0.003608351 0.007403435 -0.017170345 -0.020393124 -0.026602271 0.061570314 -0.003614690 -0.003259441 0.007744706 0.006400545 0.001843342 -0.000200759 -0.003721679 -0.004537597 0.009239207 -0.009232315 0.003988651 -0.010368016 0.002544037 -0.001293318 0.003005075 -0.000214765 0.001374272 -0.003119062 -0.003161313 0.000243667 -0.000422459 0.022797715 0.020476172 -0.047314276 0.013420039 0.001520887 -0.003044844 -0.018345600 -0.029740896 -0.012932201 -0.017855118 0.030137336 0.012736166 -0.003355440 0.004985416 0.002915323 -0.003409089 -0.005518371 -0.001561698 0.027319221 0.000047483 -0.000580090 -0.001701460 -0.000115988 0.000545884 0.000704376 -0.000549693 0.001559269 0.003826433 -0.000798690 0.002592325 0.002065215 0.001940732 -0.003677274 -0.000769038 0.002183941 -0.002981877 0.001079592 -0.000607390 0.003559000 0.002028803 -0.003180220 -0.001879425 -0.000299298 0.000176149 0.000028590 -0.000310160 -0.000152799 -0.000093395 0.061570314 0.015367067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2068.37427155521 -2068.37452292220 -0.000251366991 -2068.37452306170 -0.000000139496 -2068.37452362277 -0.000000561076 -2068.37479665609 -0.000273033314 -2068.37479693105 -0.000000274967 -2068.37479680847 0.000000122585 -2068.37479698153 -0.000000173060 -2068.37479698828 -0.000000006751 -2068.37479698853 -0.000000000246 -2068.37479698860 -0.000000000074 -2068.37479698854 0.000000000057 -2068.37479699 12 2.061159622267e+03 -8.209267490043e+03 2.416638621471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725048 -100.725042 -100.722297 -18.827207 -18.776750 -10.045695 -10.006152 -9.997743 -9.997712 -9.995641 -9.949479 -9.949459 -9.938481 -9.936666 -9.925160 -9.925138 -9.920268 -9.920105 -9.906577 -9.203845 -9.203830 -9.201246 -7.030072 -7.030065 -7.027274 -7.015753 -7.015741 -7.015147 -7.015144 -7.013148 -7.012771 -1.028904 -0.958425 -0.850842 -0.813636 -0.809091 -0.799352 -0.759308 -0.732113 -0.698567 -0.697001 -0.691076 -0.652313 -0.601158 -0.582028 -0.565773 -0.557934 -0.534489 -0.495182 -0.482929 -0.466902 -0.440426 -0.431674 -0.425691 -0.417553 -0.416328 -0.404719 -0.402118 -0.390068 -0.389088 -0.387031 -0.379932 -0.367047 -0.354296 -0.353361 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0.887273 0.890723 0.915526 0.927595 0.935631 0.950395 0.962726 0.966253 0.992269 1.020118 1.020758 1.029238 1.036476 1.065889 1.073776 1.091993 1.155404 1.159708 1.181905 1.190190 1.246648 1.257487 1.290905 1.337139 1.370827 1.455557 1.702728 1.771913 5.853745 5.864306 5.869932 5.884290 5.884410 5.888779 5.898392 5.906438 5.911995 8.728150 8.847295 8.852882 22.220490 22.278998 22.466777 22.480089 22.530313 22.557439 22.561375 22.609078 22.628548 22.635723 22.654783 22.698444 22.744058 22.766396 41.531949 41.548704 217.616884 217.757517 217.766493 137.016872 137.016871 137.016881 29.114852 29.116501 15.956326 15.955632 15.954546 15.956232 15.956613 15.953310 15.954645 15.956697 15.953581 15.953391 15.955337 15.954633 15.954757 15.955903 21.398453 21.398422 21.398169 20.478787 20.478785 20.478825 20.498010 20.498029 20.498337 20.498352 20.497809 20.497858 2.484662 2.782420 1.878637 2.533275 2.555425 1.557683 2.710241 1.654025 1.953264 2.117798 1.723499 1.627680 1.919496 1.846124 1.495729 1.748586 1.593820 1.307870 1.413765 1.785488 1.733842 1.870031 1.373677 1.685053 1.677675 1.748217 1.526572 1.349413 1.229794 1.005952 2.039846 1.753287 1.511137 1.593603 1.718655 1.550198 1.194601 1.963593 1.445732 2.381078 2.416393 2.388067 2.524361 2.288780 2.323976 1.158685 1.790342 1.335503 2.038842 1.840396 1.603211 1.770161 2.790570 1.378942 2.809397 2.777359 1.879540 2.188484 2.175025 1.423205 1.312175 1.566276 1.537585 1.076956 1.619590 1.557012 1.425868 1.588693 1.158807 1.314405 1.300076 1.123628 1.351773 1.296607 1.887342 1.928710 1.480436 1.444991 1.496018 1.327207 1.229363 1.441721 1.235018 1.501369 1.430049 1.405391 1.420478 1.595669 1.420799 1.722439 1.843914 2.421542 2.001740 1.740896 1.674755 2.136759 2.167430 2.284145 1.964640 2.020738 1.787894 1.694613 1.607512 1.633425 1.956356 2.351021 1.826676 1.596289 1.688111 2.508450 1.584039 1.996790 2.449186 1.758460 2.686651 1.850895 2.096801 3.398214 2.953503 2.523000 2.033286 2.458746 3.292462 3.398028 2.514988 3.058469 1.992399 2.874469 2.862668 2.958198 3.066993 2.945595 2.667452 2.724367 2.470628 2.664961 2.841959 2.498600 2.699967 2.966034 2.663523 3.064164 2.870763 2.935064 2.974075 2.867809 2.958074 3.044061 2.953417 2.932096 3.081297 3.089006 3.052627 2.953627 2.967533 2.852791 2.703501 2.961764 3.354004 3.487136 2.967437 2.870094 3.066365 2.658438 2.891464 2.906141 3.218726 2.944696 5.150288 5.483427 16.518001 16.515247 16.514978 16.545627 16.559498 16.569018 16.566262 16.526020 16.507072 34.815958 34.893697 34.904382 57.406245 57.409673 57.410387 57.405796 57.407414 57.407825 57.407152 57.395722 57.390889 57.396367 57.388094 57.397741 57.385009 57.381662 105.845885 105.839130 561.841255 561.997126 562.005684 2.061159622267D+03 PT1589.900S 2018-03-21T17:21:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl O O C C C C C C C C C C C C C C H H H H H H H H H 0.049264 0.048929 0.010472 -0.319813 -0.170374 0.246110 0.473499 -0.339817 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22.55744 22.56138 22.60908 22.62855 22.63572 22.65478 22.69844 22.74406 22.76640 41.53195 41.54870 217.61688 217.75752 217.76649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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-0.16486 0.00541 0.00454 0.02340 -0.00165 -0.00214 0.00484 0.00874 0.10554 0.00358 -0.02004 -0.04170 -0.06538 0.03626 -0.00129 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22400 0.97493 1.00975 1.09430 0.92551 1.79829 1.78837 1.80050 0.22736 0.22845 0.22765 0.86984 0.74031 0.89297 0.85404 0.68006 0.91958 0.74385 1.22400 0.97494 1.00973 1.09429 0.92570 1.79855 1.78899 1.79962 0.22734 0.22834 0.22778 0.87314 0.74889 0.88106 0.85877 0.68816 0.90686 0.74384 1.22401 0.97472 1.01021 1.09136 0.92777 1.78130 1.80339 1.80266 0.22890 0.22716 0.22766 0.65133 0.93252 0.91855 0.54626 0.96558 0.97152 1.13234 0.85930 0.94369 0.91553 0.98423 1.27552 1.17428 0.19725 0.45172 0.37893 1.13254 0.85911 0.97891 0.85547 1.26904 1.02946 1.07507 0.38796 0.34854 0.26396 1.17431 0.81395 0.75191 0.46308 0.87789 0.83405 0.91184 -0.08360 0.16035 -0.15573 1.17447 0.81403 0.76401 0.38813 0.90872 0.75715 0.88797 -0.12460 0.13253 -0.14918 1.17441 0.81400 0.75605 0.55978 0.92347 0.76484 0.91450 0.04307 0.20905 0.17072 1.17441 0.81397 0.75593 0.56546 0.94361 0.76167 0.89734 0.07820 0.20227 0.12655 1.17439 0.81405 0.75126 0.55675 0.92809 0.78919 0.89800 0.12316 0.22313 0.11970 1.17439 0.81405 0.75147 0.55078 0.91573 0.79379 0.90481 0.04800 0.23632 0.18359 1.17433 0.81399 0.76444 0.24920 0.76903 0.91670 0.87268 -0.04156 -0.24184 0.09818 1.17467 0.81376 0.80808 0.26310 0.89608 0.74131 0.79288 0.09285 0.15536 0.11170 1.17419 0.81433 0.72361 0.73261 0.87196 0.92856 0.93428 0.14591 0.23378 0.24285 1.17446 0.81390 0.74404 0.70187 0.90778 0.80594 0.83426 0.03797 0.00360 0.20945 1.17446 0.81390 0.74398 0.70168 0.90964 0.80813 0.83010 0.03734 0.00195 0.21034 1.17434 0.81407 0.75124 0.51765 0.89640 0.91706 0.81646 0.02942 0.11724 0.19987 1.17434 0.81407 0.75122 0.51806 0.89727 0.91896 0.81363 0.03275 0.12209 0.19219 1.17448 0.81401 0.74974 0.65401 0.76099 0.93055 0.84731 -0.04729 -0.00042 0.20417 0.51070 0.22233 0.51172 0.21520 0.51516 0.24645 0.51525 0.24761 0.50944 0.26030 0.50926 0.26042 0.50520 0.25197 0.50569 0.20867 0.50568 0.20870 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl O O C C C C C C C C C C C C C C H H H H H H H H H 0.000254 -0.000002 -0.028750 -0.312805 -0.200054 0.251948 0.446775 -0.329876 -0.319397 -0.377716 -0.372911 0.624860 0.150206 -0.802075 -0.233274 -0.231524 -0.233755 -0.234588 -0.087557 0.266963 0.273081 0.238390 0.237139 0.230259 0.230321 0.242829 0.285637 0.285621 0.00000 1.25015491e+00 2.21190308e-01 -5.98025938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1776 0.5622 -1.5200 3.5670 -106.1856 -130.2656 -130.5333 -0.7002 -0.0049 0.1040 16.1426 -7.9374 -8.2051 -0.7002 -0.0049 0.1040 324.4058 -4.8302 -0.0523 41.0938 -4.6121 -1.0861 77.8522 2.9069 0.7819 -18.9746 -9280.8743 -1364.2652 -709.9479 31.4937 -32.1340 42.7649 -146.6582 -7.9217 -179.0588 -1825.7170 -1705.8239 -343.2161 -57.8178 -10.1264 12.9550 0 -2068.374797 5.515E-9 1.259E-4 12.0016176,-5.9012901,-6.1003275,-0.5205808,-0.0036508,0.0773141 C01[X(C14H9Cl3O2)] 1.2501549 0.2211903 -0.5980259 @ -0.000065231 -0.000120175 -0.000046579 -0.000067351 0.000121876 0.000047523 0.000113710 0.000004252 -0.000016806 -0.000480805 0.000099103 0.000059185 0.000055827 0.000195119 -0.000266387 0.000106161 0.000030618 -0.000033723 0.000075282 0.000028496 -0.000023270 -0.000043778 0.000022795 0.000007379 0.000012512 0.000053001 -0.000061111 0.000035684 -0.000013360 0.000019503 0.000024221 0.000001460 -0.000003836 0.000160645 0.000027835 -0.000173563 0.000007454 -0.000406124 0.000419456 -0.000085920 -0.000030748 0.000005948 0.000073407 0.000333104 0.000116239 0.000065135 -0.000328918 -0.000110631 0.000130314 -0.000133604 -0.000047529 0.000133185 0.000129539 0.000071528 -0.000363345 -0.000010796 0.000019487 0.000008106 0.000001008 0.000000194 0.000043209 -0.000018319 0.000037374 0.000025184 -0.000005146 0.000006749 0.000017592 0.000006261 -0.000019622 0.000011588 0.000031961 -0.000034831 0.000030948 0.000008632 0.000038888 0.000040503 -0.000024350 -0.000017816 -0.000032824 0.000033176 0.000016488 -0.000031412 -0.000036695 -0.000010236 306.5075999999998 AuxInfo=1/0/N:14,10,11,8,9,17,18,7,6,19,15,16,12,13,3,1,2,5,4/E:(2,3)(4,5)(6,7)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s4;s4s5s6;s7;s1s12;s2s12;s15;s16;s3s17s18;s8;s9;s10;s11;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000280259 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.5075999999998 0 1 AuxInfo=1/0/N:14,10,11,8,9,17,18,7,6,19,15,16,12,13,3,1,2,5,4/E:(2,3)(4,5)(6,7)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s4;s4s5s6;s7;s1s12;s2s12;s15;s16;s3s17s18;s8;s9;s10;s11;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19413.inp" -scrdir="/scratch/" chk=000280259-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 000280259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000123 0.047740 0.017636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.279706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1663.0944340403 232 528 232 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.5075999999998 AuxInfo=1/0/N:14,10,11,8,9,17,18,7,6,19,15,16,12,13,3,1,2,5,4/E:(2,3)(4,5)(6,7)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s4;s4s5s6;s7;s1s12;s2s12;s15;s16;s3s17s18;s8;s9;s10;s11;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555451 0.000000 5.550247 5.550728 0.000000 3.036758 3.039569 6.033123 0.000000 3.872581 3.816802 6.620062 2.350850 0.000000 4.507854 4.492378 8.285399 2.405138 2.447465 0.000000 6.856376 6.855865 11.067285 5.054008 5.162126 2.849923 0.000000 5.518460 5.488004 9.340870 3.720928 2.919377 1.420308 2.461195 0.000000 4.849341 4.864464 8.774712 2.754780 3.711686 1.419357 2.464363 2.453872 0.000000 6.600812 6.581931 10.666279 4.853215 4.324338 2.448820 1.421410 1.406455 2.825324 0.000000 6.055691 6.074479 10.177446 4.162556 4.891020 2.446352 1.420874 2.820635 1.407827 2.440704 0.000000 2.783255 2.783358 4.629292 1.406146 2.759461 3.712519 6.444199 4.913192 4.158782 6.147193 5.566019 0.000000 3.611134 3.582992 6.883279 1.445728 1.244753 1.478910 4.328039 2.484865 2.540704 3.783021 3.819024 2.441556 0.000000 8.245844 8.229451 12.559637 6.532444 6.653180 4.366393 1.516665 3.851452 3.853532 2.555646 2.554631 7.931372 5.844403 0.000000 1.807981 4.090880 4.085157 2.452602 3.467958 4.589955 7.272367 5.723790 5.027997 6.958121 6.401325 1.413756 3.338403 8.746814 0.000000 4.090837 1.808029 4.085413 2.454156 3.440113 4.583117 7.272096 5.710608 5.034477 6.950031 6.409214 1.413814 3.324749 8.740057 2.423969 0.000000 2.779453 4.630387 2.782400 3.748336 4.539831 5.943071 8.664409 7.037320 6.403169 8.312028 7.785780 2.466524 4.616217 10.144586 1.407712 2.822359 0.000000 4.630376 2.779512 2.782768 3.749435 4.517727 5.937581 8.664161 7.026153 6.408460 8.304950 7.792508 2.466599 4.605954 10.138666 2.822399 1.407743 2.468731 0.000000 4.080335 4.080415 1.816500 4.216948 4.950004 6.481362 9.252434 7.574541 6.961406 8.879302 8.365684 2.812793 5.100547 10.743415 2.411538 2.411559 1.407959 1.408006 0.000000 5.667081 5.621719 9.210327 4.078655 2.593823 2.171512 3.458746 1.095147 3.439213 2.184093 3.915645 5.057093 2.664139 4.738076 5.798855 5.778969 7.015566 6.998431 7.514198 0.000000 4.466265 4.505028 8.179601 2.376368 4.009944 2.175246 3.456744 3.441438 1.093047 3.918330 2.179883 3.684909 2.765288 4.733191 4.529858 4.546909 5.856618 5.870323 6.393263 4.335526 0.000000 7.457702 7.433545 11.502672 5.834244 4.989614 3.440380 2.179661 2.168846 3.921500 1.096181 3.435412 7.072864 4.652880 2.758899 7.852816 7.842441 9.179293 9.169997 9.742094 2.514594 5.014495 0.000000 6.584439 6.621692 10.686991 4.792749 5.847928 3.437899 2.178109 3.916851 2.169031 3.434850 1.096221 6.158624 4.705854 2.755676 6.960502 6.976189 8.319113 8.332725 8.897908 5.011843 2.507503 4.342382 0.000000 8.383138 8.694218 12.863001 6.847587 7.268789 4.886650 2.179555 4.611072 4.106164 3.432455 2.716977 8.250510 6.348435 1.103726 8.991980 9.120061 10.392923 10.506079 11.051496 5.570796 4.813835 3.757368 2.505966 0.000000 8.674710 8.968329 13.151765 7.174538 7.002079 4.888844 2.180087 4.109785 4.611747 2.723907 3.428127 8.549065 6.334071 1.103781 9.289201 9.409961 10.686817 10.793817 11.343040 4.827462 5.563708 2.519940 3.748064 1.788971 0.000000 8.986966 8.301573 12.972241 6.981324 7.099322 4.856994 2.171025 4.336273 4.344610 3.076123 3.084132 8.367701 6.307061 1.107561 9.310361 9.028427 10.685302 10.436009 11.162977 5.178960 5.183456 3.182318 3.194667 1.780298 1.780158 0.000000 2.916702 5.722437 2.925886 4.628688 5.316992 6.717262 9.376277 7.767039 7.163887 9.021594 8.511163 3.454847 5.435337 10.836506 2.178693 3.914410 1.092051 3.458875 2.185604 7.719996 6.621056 9.864973 9.023127 11.039824 11.330852 11.448534 0.000000 5.722468 2.916860 2.926466 4.630335 5.283493 6.708690 9.375920 7.749109 7.172340 9.010050 8.522140 3.455002 5.419903 10.826771 3.914493 2.178815 3.458896 1.092095 2.185664 7.692359 6.642621 9.849636 9.045446 11.227616 11.508735 11.034702 4.363077 0.000000 C14H9Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.5075999999998 AuxInfo=1/0/N:14,10,11,8,9,17,18,7,6,19,15,16,12,13,3,1,2,5,4/E:(2,3)(4,5)(6,7)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:28ClClClOO1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s4;s4s5s6;s7;s1s12;s2s12;s15;s16;s3s17s18;s8;s9;s10;s11;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6369496 0.1284742 0.1152343 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51783 LenC2= 8494 LenP2D= 26402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 214 214 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2068.05284412530 -2067.99495291693 0.057891208371 -2068.20581539752 -0.210862480597 -2068.22073705383 -0.014921656304 -2068.36892125838 -0.148184204550 -2068.37321114435 -0.004289885968 -2068.37438583397 -0.001174689623 -2068.37466505335 -0.000279219376 -2068.37467309267 -0.000008039327 -2068.37485515731 -0.000182064634 -2068.37485500001 0.000000157295 -2068.37485528454 -0.000000284532 -2068.37485566506 -0.000000380522 -2068.37485575449 -0.000000089424 -2068.37485576058 -0.000000006092 -2068.37485576073 -0.000000000150 -2068.37485576077 -0.000000000036 -2068.37485576083 -0.000000000064 -2068.37485576 18 2.061159361250e+03 -8.209267115928e+03 2.416638464878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603128. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 5.80D+02 1.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 1.37D+02 2.27D+00. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 8.56D-01 1.69D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 1.60D-03 5.21D-03. 75 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 5.00D-07 7.52D-05. 22 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 8.59D-11 8.45D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 2.07D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.682 -0.529 153.047 -10.328 -0.517 125.055 498.512 -0.717 288.869 -33.168 -2.271 263.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1749.500S 2018-03-21T17:28:45.000+01:00 -100.72505 -100.72504 -100.72228 -18.82721 -18.77676 -10.04570 -10.00616 -9.99774 -9.99771 -9.99564 -9.94948 -9.94946 -9.93849 -9.93668 -9.92517 -9.92515 -9.92028 -9.92012 -9.90658 -9.20385 -9.20383 -9.20123 -7.03008 -7.03006 -7.02726 -7.01576 -7.01574 -7.01515 -7.01514 -7.01314 -7.01276 -1.02890 -0.95843 -0.85084 -0.81363 -0.80909 -0.79936 -0.75930 -0.73212 -0.69857 -0.69700 -0.69108 -0.65232 -0.60116 -0.58202 -0.56578 -0.55794 -0.53449 -0.49519 -0.48293 -0.46690 -0.44043 -0.43167 -0.42570 -0.41755 -0.41633 -0.40472 -0.40212 -0.39007 -0.38909 -0.38703 -0.37993 -0.36704 -0.35430 -0.35336 -0.33281 -0.32772 -0.32586 -0.32462 -0.31129 -0.29180 -0.29060 -0.28358 -0.27910 -0.27883 -0.25178 -0.24362 -0.24310 -0.23733 -0.23325 -0.09773 -0.07472 -0.07191 -0.06915 -0.05347 -0.01361 -0.00819 -0.00689 0.05416 0.07036 0.08714 0.08923 0.09464 0.11696 0.12654 0.13680 0.13878 0.14155 0.14601 0.15331 0.15422 0.17204 0.17905 0.17988 0.19481 0.20537 0.22684 0.23436 0.23520 0.23861 0.25277 0.25526 0.25753 0.26030 0.27079 0.30026 0.31160 0.31310 0.31970 0.32430 0.32910 0.33210 0.33291 0.34366 0.34399 0.34891 0.36023 0.37094 0.37391 0.37682 0.37947 0.38164 0.38343 0.39054 0.39920 0.40878 0.40938 0.41389 0.41922 0.44350 0.45465 0.46748 0.47610 0.48012 0.50059 0.50478 0.50665 0.51641 0.53639 0.54512 0.57509 0.58219 0.60310 0.61345 0.61545 0.62179 0.63555 0.65182 0.65966 0.66682 0.68729 0.69163 0.69181 0.72867 0.73802 0.73889 0.75565 0.77518 0.78580 0.83064 0.83764 0.84218 0.88059 0.88729 0.89073 0.91550 0.92759 0.93564 0.95037 0.96272 0.96620 0.99225 1.02012 1.02074 1.02922 1.03648 1.06588 1.07377 1.09198 1.15541 1.15967 1.18191 1.19012 1.24662 1.25747 1.29091 1.33713 1.37083 1.45554 1.70271 1.77191 5.85376 5.86428 5.86991 5.88430 5.88441 5.88879 5.89840 5.90643 5.91199 8.72816 8.84729 8.85289 22.22049 22.27899 22.46677 22.48009 22.53031 22.55743 22.56137 22.60908 22.62854 22.63572 22.65477 22.69843 22.74406 22.76639 41.53194 41.54870 217.61689 217.75751 217.76650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl O O C C C C C C C C C C C C C C H H H H H H H H H 0.000248 0.000005 -0.028708 -0.312696 -0.199940 0.251769 0.446787 -0.329881 -0.319330 -0.377709 -0.372974 0.624548 0.150105 -0.802053 -0.233060 -0.231415 -0.233883 -0.234575 -0.087563 0.266999 0.273069 0.238413 0.237176 0.230258 0.230317 0.242830 0.285653 0.285608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O C C C C C C C C C C C C C C 0.000248 0.000005 -0.028708 -0.312696 -0.199940 0.251769 0.446787 -0.062881 -0.046260 -0.139296 -0.135798 0.624548 0.150105 -0.098649 -0.233060 -0.231415 0.051770 0.051033 -0.087563 0.00000 1.24771662e+00 -1.27090740e-02 -6.42453913e-01 3.03682125e+02 -5.28726001e-01 1.53046661e+02 -1.03275838e+01 -5.17131103e-01 1.25054780e+02 -28.1965 -0.0017 0.0005 0.0018 4.0911 4.9580 8.1295 17.0699 22.6764 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 -28.0047 16.6000 22.4667 32.1172 56.7446 90.1980 106.4955 121.6904 146.2176 174.3139 192.9255 196.8008 247.3681 252.3828 296.4172 338.8153 342.1761 349.9622 393.5380 406.3531 408.5224 464.9841 474.6583 506.4458 542.1299 547.5486 594.8123 632.7295 669.3477 670.4504 709.7206 737.0595 759.9804 774.9389 797.4214 832.9170 846.6306 853.0220 859.9095 860.7784 967.4910 984.8876 991.5146 995.9958 1019.0965 1044.9286 1047.4793 1105.1513 1126.5450 1184.4596 1187.4518 1211.9071 1225.3568 1247.0085 1310.4795 1354.1097 1372.2110 1377.8901 1396.9158 1413.9517 1427.5162 1468.3627 1473.1177 1502.9094 1563.3473 1575.9359 1577.2701 1621.4371 1664.4217 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