Gaussian 09 GINC-KIMIK2124 CBGUSER 000056161 EM64L-G09RevD.01 24-May-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 365.4028999999999 0 1 AuxInfo=1/0/N:20,17,18,10,11,19,8,15,16,14,13,12,9,5,3,4,2,1,7,6/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/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/rA:27ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6;s6;s8;s8;s7;s1s11s12;s2s10s12;s3s9;s4s9;s15;s16;s5s17s18;s7;s10;s11;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25222.inp" -scrdir="/scratch/" chk=000056161.chk nprocshared=8 mem=31GB #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 000056161 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 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 17 17 18 18 20 20 20 13 14 15 16 19 8 9 12 20 10 11 15 16 14 21 13 22 13 14 17 18 19 23 19 24 25 26 27 1.7257 1.7256 1.7258 1.7256 1.7212 1.3611 1.3847 1.3654 1.4249 1.3948 1.3948 1.3854 1.3855 1.3949 1.0853 1.395 1.0875 1.3949 1.3949 1.3949 1.395 1.3948 1.088 1.3948 1.088 1.0943 1.0944 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 6 6 10 6 6 15 8 8 14 8 8 13 7 7 13 1 1 11 2 2 10 3 3 9 4 4 9 15 15 19 16 16 19 5 5 17 7 7 7 25 25 26 6 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 18 18 18 19 19 19 20 20 20 20 20 20 9 20 10 11 11 15 16 16 14 21 21 13 22 22 13 14 14 11 12 12 10 12 12 9 17 17 9 18 18 19 23 23 19 24 24 17 18 18 25 26 27 26 27 27 117.6988 116.9068 119.999 120.005 119.9959 119.3093 119.3077 121.383 120.005 123.2919 116.7031 120.0046 119.4316 120.5637 119.9925 120.0145 119.9929 118.8788 121.1217 119.9995 118.8921 121.1058 120.002 121.7977 118.8924 119.31 121.803 118.9011 119.2959 120.0015 120.0795 119.919 120.0073 120.0797 119.913 119.9987 119.999 120.0023 110.9845 110.9958 108.1624 109.7056 108.4575 108.4512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 20 20 12 12 12 6 6 11 11 6 6 10 10 6 6 16 16 6 6 15 15 8 8 21 21 8 8 22 22 7 7 14 14 7 7 13 13 3 3 9 9 4 4 9 9 15 15 23 23 16 16 24 24 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 9 9 12 12 20 20 20 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 15 16 13 14 25 26 27 14 21 14 21 13 22 13 22 3 17 3 17 4 18 4 18 2 12 2 12 1 12 1 12 1 11 1 11 2 10 2 10 19 23 19 23 19 24 19 24 5 18 5 18 5 17 5 17 0.0011 179.9657 89.9949 -89.9701 -90.0451 90.0035 61.2076 -61.0699 -179.9306 179.9784 -0.0404 0.0139 179.9951 -179.9793 0.0448 -0.0147 -179.9906 0.0117 -179.976 179.9759 -0.0118 -0.0285 179.9693 -179.9927 0.0051 179.9473 -0.0094 -0.0351 -179.9918 -179.9062 0.0111 0.0694 179.9867 -0.0427 -179.9581 179.9087 -0.0067 0.0014 179.9572 -179.9499 0.0058 -179.981 -0.0005 0.0071 179.9875 -179.9958 0.0132 0.0063 -179.9847 179.9847 0.0042 0.0043 -179.9763 -179.9915 -0.0109 -0.0005 179.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 11935 NPrTT= 57727 LenC2= 9612 LenP2D= 29175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01361 0.01864 0.02100 0.02150 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02170 0.02182 0.02185 0.02192 0.02210 0.02227 0.02245 0.02252 0.02412 0.10258 0.10771 0.12657 0.15164 0.16000 0.16000 0.16001 0.16025 0.16275 0.17772 0.22991 0.23505 0.23510 0.23932 0.24481 0.24924 0.24929 0.24981 0.24999 0.24999 0.25000 0.25022 0.25068 0.25208 0.27204 0.29118 0.32680 0.32961 0.32980 0.33019 0.33391 0.34317 0.34459 0.34954 0.35045 0.35106 0.35403 0.35805 0.42458 0.42682 0.43038 0.43249 0.46395 0.46485 0.46489 0.46547 0.46586 0.47095 0.47893 0.47943 0.50696 0.51763 0.58275 RFO step: Lambda=-3.19272230D-07. 1 2 0.00046182 0.00000035 0.00000011 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.42662 3.42914 3.41255 3.41413 3.42829 2.68404 2.65140 2.64032 2.80145 2.66459 2.66441 2.67702 2.67672 2.65862 2.06479 2.65195 2.06344 2.68498 2.67815 2.66112 2.66087 2.66142 2.06398 2.66138 2.06373 2.08940 2.08944 2.07792 2.08977 2.01152 2.15124 2.00660 2.12535 2.10761 2.11089 2.05872 2.05856 2.12384 2.10079 2.06343 2.09431 2.12544 2.12389 2.12343 2.03331 2.07276 2.06935 2.14104 2.06767 2.07086 2.14463 2.07622 2.08023 2.12673 2.07802 2.07867 2.12649 2.05882 2.10642 2.11794 2.05925 2.10646 2.11748 2.07418 2.07264 2.13636 1.92921 1.92885 1.83477 1.92728 1.92091 1.92091 0.00276 -3.13680 1.64018 -1.62104 -1.60603 1.61513 1.06897 -1.06997 3.14119 -3.13889 0.00142 0.00054 3.14084 3.13885 -0.00049 -0.00075 -3.14009 -0.11110 3.02818 -3.13655 0.00273 0.10884 -3.02903 3.13406 -0.00381 3.13873 0.00556 -0.00160 -3.13477 -3.13787 -0.00510 0.00143 3.13420 0.07745 -3.05533 -3.13981 0.01060 -0.07804 3.05511 3.13919 -0.01084 3.13884 0.00056 -0.00043 -3.13871 -3.13534 0.00264 0.00253 3.14051 -3.13984 -0.00093 -0.00159 3.13733 3.13882 -0.00009 0.00087 -3.13805 -0.00007 -0.00008 -0.00006 -0.00004 -0.00010 0.00005 -0.00004 -0.00008 0.00023 0.00001 -0.00001 0.00007 0.00008 0.00007 0.00002 0.00006 0.00002 0.00008 0.00011 0.00004 0.00003 0.00005 0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00005 -0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00026 -0.00026 -0.00022 -0.00020 -0.00026 0.00006 -0.00025 -0.00028 0.00038 -0.00003 -0.00009 0.00003 -0.00001 0.00010 0.00003 0.00008 0.00002 0.00006 0.00008 0.00005 0.00004 0.00004 0.00003 0.00004 0.00002 -0.00004 -0.00004 0.00005 -0.00003 -0.00001 -0.00013 0.00010 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00022 -0.00021 0.00003 0.00002 -0.00004 0.00007 -0.00001 -0.00004 -0.00007 0.00008 -0.00001 -0.00004 0.00004 0.00000 0.00013 -0.00012 -0.00001 0.00010 -0.00009 -0.00001 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00005 0.00006 -0.00011 -0.00027 -0.00029 0.00001 0.00028 0.00013 0.00013 -0.00010 -0.00035 0.00023 0.00050 0.00028 0.00000 -0.00009 -0.00006 -0.00007 -0.00039 -0.00013 -0.00012 0.00014 0.00035 0.00019 0.00010 -0.00006 0.00039 0.00045 0.00012 0.00018 -0.00030 -0.00049 -0.00004 -0.00022 0.00033 -0.00002 0.00007 -0.00028 -0.00018 0.00006 -0.00001 0.00022 -0.00023 -0.00046 0.00004 -0.00019 0.00009 0.00045 -0.00018 0.00017 0.00008 -0.00012 0.00002 -0.00018 -0.00013 0.00007 0.00006 0.00025 -0.00028 -0.00019 -0.00008 0.00001 0.00024 0.00016 0.00005 -0.00004 -0.00014 -0.00016 -0.00010 -0.00007 -0.00023 0.00009 -0.00003 -0.00011 0.00052 0.00000 -0.00003 0.00009 0.00013 0.00005 0.00001 0.00004 0.00001 0.00010 0.00017 0.00001 0.00000 0.00005 0.00003 0.00004 0.00004 0.00000 0.00000 -0.00006 0.00017 -0.00005 0.00008 -0.00011 0.00003 -0.00012 0.00012 -0.00002 0.00000 0.00007 -0.00007 0.00005 0.00007 -0.00012 -0.00001 -0.00002 -0.00001 0.00009 -0.00004 -0.00005 0.00009 -0.00007 -0.00003 -0.00007 0.00011 -0.00004 0.00000 0.00004 -0.00004 0.00014 -0.00011 -0.00003 0.00012 -0.00010 -0.00002 0.00008 0.00008 -0.00016 -0.00001 -0.00001 -0.00041 0.00017 0.00012 0.00012 -0.00097 -0.00021 0.00045 0.00022 0.00031 0.00077 -0.00013 -0.00032 -0.00022 0.00082 0.00025 0.00001 -0.00056 -0.00081 -0.00038 -0.00006 0.00036 -0.00003 -0.00013 0.00018 0.00008 -0.00033 0.00022 -0.00056 -0.00001 -0.00066 0.00012 -0.00010 0.00068 0.00058 -0.00001 0.00015 -0.00044 -0.00002 0.00056 -0.00046 0.00013 0.00015 -0.00062 0.00059 -0.00018 -0.00023 0.00007 -0.00013 0.00017 0.00054 0.00022 -0.00001 -0.00033 0.00019 0.00011 -0.00011 -0.00020 -0.00012 -0.00004 0.00020 0.00028 -0.00040 -0.00042 -0.00033 -0.00027 -0.00050 0.00016 -0.00028 -0.00038 0.00090 -0.00004 -0.00011 0.00012 0.00012 0.00015 0.00004 0.00012 0.00003 0.00016 0.00025 0.00006 0.00005 0.00009 0.00005 0.00008 0.00006 -0.00005 -0.00004 -0.00002 0.00014 -0.00006 -0.00005 -0.00001 0.00006 -0.00010 0.00014 -0.00003 0.00000 0.00028 -0.00028 0.00008 0.00009 -0.00017 0.00006 -0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00005 -0.00003 -0.00002 0.00006 0.00000 -0.00006 0.00010 -0.00006 -0.00004 0.00020 -0.00012 -0.00009 0.00019 -0.00012 -0.00008 0.00013 0.00013 -0.00027 -0.00028 -0.00030 -0.00040 0.00044 0.00025 0.00025 -0.00107 -0.00056 0.00068 0.00072 0.00059 0.00077 -0.00021 -0.00038 -0.00029 0.00043 0.00012 -0.00011 -0.00042 -0.00046 -0.00020 0.00004 0.00030 0.00035 0.00031 0.00030 0.00026 -0.00063 -0.00026 -0.00059 -0.00023 -0.00033 0.00010 -0.00002 0.00040 0.00040 0.00005 0.00014 -0.00022 -0.00025 0.00010 -0.00042 -0.00006 0.00025 -0.00018 0.00041 -0.00001 -0.00015 -0.00005 -0.00011 -0.00001 0.00041 0.00028 0.00004 -0.00008 -0.00009 -0.00009 -0.00019 -0.00019 0.00012 0.00012 0.00025 0.00025 3.42622 3.42872 3.41222 3.41386 3.42779 2.68420 2.65112 2.63993 2.80235 2.66456 2.66430 2.67713 2.67684 2.65877 2.06483 2.65207 2.06347 2.68514 2.67839 2.66118 2.66091 2.66151 2.06403 2.66147 2.06379 2.08935 2.08940 2.07791 2.08991 2.01147 2.15119 2.00659 2.12540 2.10750 2.11103 2.05868 2.05856 2.12412 2.10051 2.06350 2.09440 2.12528 2.12395 2.12340 2.03326 2.07277 2.06939 2.14099 2.06772 2.07083 2.14460 2.07628 2.08022 2.12668 2.07812 2.07861 2.12644 2.05902 2.10630 2.11786 2.05944 2.10634 2.11740 2.07432 2.07277 2.13610 1.92894 1.92855 1.83438 1.92773 1.92116 1.92116 0.00169 -3.13736 1.64086 -1.62032 -1.60544 1.61590 1.06876 -1.07034 3.14090 -3.13846 0.00154 0.00042 3.14042 3.13839 -0.00069 -0.00071 -3.13979 -0.11074 3.02850 -3.13625 0.00299 0.10821 -3.02930 3.13347 -0.00404 3.13840 0.00566 -0.00162 -3.13436 -3.13746 -0.00505 0.00157 3.13399 0.07720 -3.05523 -3.14022 0.01053 -0.07780 3.05493 3.13960 -0.01085 3.13869 0.00051 -0.00054 -3.13872 -3.13493 0.00292 0.00257 3.14043 -3.13993 -0.00102 -0.00177 3.13714 3.13894 0.00003 0.00111 -3.13780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000036 0.001990 0.000462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.620366e-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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 17 17 18 18 20 20 20 13 14 15 16 19 8 9 12 20 10 11 15 16 14 21 13 22 13 14 17 18 19 23 19 24 25 26 27 1.8133 1.8146 1.8058 1.8067 1.8142 1.4203 1.4031 1.3972 1.4825 1.41 1.4099 1.4166 1.4165 1.4069 1.0926 1.4034 1.0919 1.4208 1.4172 1.4082 1.4081 1.4084 1.0922 1.4083 1.0921 1.1057 1.1057 1.0996 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 12 6 6 10 6 6 15 8 8 14 8 8 13 7 7 13 1 1 11 2 2 10 3 3 9 4 4 9 15 15 19 16 16 19 5 5 17 7 7 7 25 25 26 6 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 18 18 18 19 19 19 20 20 20 20 20 20 9 20 10 11 11 15 16 16 14 21 21 13 22 22 13 14 14 11 12 12 10 12 12 9 17 17 9 18 18 19 23 23 19 24 24 17 18 18 25 26 27 26 27 27 119.735 115.2517 123.2569 114.9695 121.7735 120.757 120.9449 117.9559 117.9469 121.6868 120.3663 118.2258 119.9953 121.7788 121.6897 121.6634 116.5001 118.7603 118.5651 122.6728 118.4688 118.6515 122.878 118.9587 119.1882 121.8529 119.062 119.099 121.8387 117.9616 120.689 121.3492 117.9861 120.691 121.3226 118.8419 118.7534 122.4046 110.5357 110.5152 105.1248 110.4251 110.06 110.06 -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 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 9 9 8 8 20 20 12 12 12 6 6 11 11 6 6 10 10 6 6 16 16 6 6 15 15 8 8 21 21 8 8 22 22 7 7 14 14 7 7 13 13 3 3 9 9 4 4 9 9 15 15 23 23 16 16 24 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 9 9 12 12 20 20 20 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 15 16 13 14 25 26 27 14 21 14 21 13 22 13 22 3 17 3 17 4 18 4 18 2 12 2 12 1 12 1 12 1 11 1 11 2 10 2 10 19 23 19 23 19 24 19 24 5 18 5 18 5 17 5 0.1582 -179.7255 93.9756 -92.8787 -92.0185 92.5402 61.2476 -61.3045 179.9768 -179.8452 0.0812 0.0308 179.9571 179.8427 -0.0283 -0.0428 -179.9138 -6.3654 173.5021 -179.7111 0.1564 6.2361 -173.5508 179.5686 -0.2183 179.8357 0.3185 -0.0917 -179.6088 -179.7864 -0.2921 0.0822 179.5765 4.4376 -175.0577 -179.8977 0.6071 -4.4716 175.0447 179.8624 -0.6213 179.8423 0.0321 -0.0249 -179.8351 -179.6418 0.1513 0.145 179.9381 -179.8998 -0.0534 -0.0909 179.7555 179.8413 -0.0052 0.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.4028999999999 AuxInfo=1/0/N:20,17,18,10,11,19,8,15,16,14,13,12,9,5,3,4,2,1,7,6/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/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/rA:27ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6;s6;s8;s8;s7;s1s11s12;s2s10s12;s3s9;s4s9;s15;s16;s5s17s18;s7;s10;s11;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437968 0.000000 6.744541 5.800958 0.000000 6.744774 5.801183 5.438035 0.000000 10.583322 7.443618 5.384217 5.384336 0.000000 5.076595 5.076542 2.983867 2.983965 5.876403 0.000000 2.984050 2.983974 6.755847 6.754888 9.750775 5.516446 0.000000 3.994264 3.994216 3.508748 3.508611 6.619298 1.361103 4.155343 0.000000 6.314667 5.151722 2.723464 2.723469 4.491694 1.384708 6.280902 2.349926 0.000000 4.515251 2.692475 3.784629 3.784198 6.236482 2.386752 3.662852 1.394826 2.702201 0.000000 2.692485 4.515077 4.425511 4.424566 8.002416 2.386804 3.662745 1.394803 3.636763 2.415840 0.000000 2.722595 2.722172 5.557280 5.555825 8.626827 4.151046 1.365400 2.789943 4.948908 2.416082 2.416141 0.000000 1.725740 4.014309 5.373161 5.371793 8.907486 3.658720 2.390485 2.416081 4.765623 2.789718 1.394982 1.394945 0.000000 4.014604 1.725562 4.858875 4.857867 7.361828 3.658656 2.390694 2.416070 4.097121 1.394942 2.789717 1.394881 2.415974 0.000000 7.045485 5.456361 1.725811 4.014562 4.000204 2.390559 6.835603 3.190197 1.385361 3.308462 4.446715 5.559472 5.489868 4.616334 0.000000 7.045478 5.456302 4.014698 1.725643 4.000388 2.390631 6.835025 3.190058 1.385466 3.308120 4.446221 5.558682 5.489160 4.615714 2.416152 0.000000 8.343440 6.025842 2.692690 4.515361 2.703387 3.662753 7.846975 4.431951 2.399392 4.281362 5.755536 6.632307 6.730474 5.522863 1.394928 2.789918 0.000000 8.343425 6.025653 4.515325 2.692725 2.703462 3.662782 7.846401 4.431808 2.399379 4.281001 5.755139 6.631580 6.729865 5.522247 2.789714 1.395008 2.415881 0.000000 8.921821 6.291196 3.994350 3.994452 1.721177 4.155226 8.306311 4.936952 2.770517 4.692585 6.308696 7.107888 7.271504 5.924028 2.415952 2.416164 1.394752 1.394835 0.000000 3.539497 3.538467 7.901650 6.971757 10.379950 6.291397 1.424860 4.965982 7.030575 4.461926 4.462027 2.378104 3.226014 3.225909 7.757565 7.350671 8.709977 8.349593 8.979494 0.000000 5.599499 2.769773 3.628309 3.628725 5.258486 2.684874 4.506706 2.187565 2.410090 1.085343 3.420359 3.376230 3.873768 2.117666 2.824747 2.824866 3.512238 3.512191 3.809715 5.237587 0.000000 2.840180 5.602419 4.707243 4.706734 8.481382 2.620078 4.548034 2.149126 3.997281 3.397510 1.087472 3.405422 2.161331 3.877151 4.827126 4.826863 6.184734 6.184544 6.761933 5.281479 4.322253 0.000000 9.035426 6.563788 2.831945 5.603325 2.851054 4.543703 8.461636 5.249851 3.387685 5.043338 6.524278 7.302122 7.446242 6.189858 2.156592 3.877915 1.087998 3.401344 2.154725 9.413082 4.272745 6.950900 0.000000 9.035529 6.563580 5.603298 2.832120 2.851040 4.543834 8.460813 5.249744 3.387733 5.042899 6.523772 7.301069 7.445388 6.188993 3.877721 2.156674 3.401300 1.088008 2.154745 8.812993 4.272767 6.950712 4.298738 0.000000 3.055114 4.365874 8.162782 6.824342 10.726729 6.246006 2.084329 4.980307 7.121655 4.751641 4.272460 2.693610 3.078994 3.715481 7.985167 7.405953 9.017718 8.509087 9.254169 1.094284 5.619855 4.926788 9.791441 8.944954 0.000000 4.366082 3.053868 7.919464 6.531184 9.818906 6.244667 2.084537 4.979069 6.805216 4.271348 4.750481 2.692851 3.714541 3.078166 7.563438 6.949085 8.386800 7.837230 8.511559 1.094374 4.876201 5.651208 9.119330 8.203594 1.789613 0.000000 4.166302 4.164081 8.766669 8.051990 11.301527 7.326208 2.048796 5.984181 8.056640 5.435830 5.436368 3.282432 4.127503 4.126833 8.714226 8.402045 9.644671 9.363519 9.944255 1.093582 6.174469 6.223794 10.295374 9.822829 1.775141 1.775144 0.000000 0.3695110 0.1168578 0.1130748 -18.83029 -18.78415 -10.00665 -9.99760 -9.99729 -9.99492 -9.99245 -9.97848 -9.97590 -9.97530 -9.94924 -9.94904 -9.94393 -9.92558 -9.92530 -9.21826 -9.21724 -9.21519 -9.20196 -9.20083 -7.04414 -7.04314 -7.04079 -7.03008 -7.02916 -7.02906 -7.02813 -7.02762 -7.02698 -7.02654 -7.02634 -7.01388 -7.01300 -7.01275 -7.01182 -1.04499 -0.99275 -0.87850 -0.84821 -0.84719 -0.84308 -0.82913 -0.78303 -0.77420 -0.72269 -0.70446 -0.69437 -0.68429 -0.64085 -0.59877 -0.59828 -0.57590 -0.55887 -0.52567 -0.50137 -0.49409 -0.48623 -0.47514 -0.44450 -0.43208 -0.43100 -0.42748 -0.42365 -0.40980 -0.40424 -0.40293 -0.39657 -0.39484 -0.37509 -0.37399 -0.35705 -0.35525 -0.34483 -0.33708 -0.33411 -0.30659 -0.30380 -0.30147 -0.29146 -0.28917 -0.28437 -0.27974 -0.26976 -0.24885 -0.24307 -0.23325 -0.22976 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5.86088 5.86750 5.86818 5.87293 5.87345 5.87569 5.88516 5.89061 5.89453 5.89722 5.90079 5.90791 5.91270 8.78310 8.82994 8.89217 8.89932 8.92370 22.21671 22.27053 22.47924 22.51537 22.52717 22.53432 22.55358 22.61981 22.64249 22.64643 22.68600 22.76362 22.78986 41.54739 41.57411 217.68718 217.74112 217.81794 217.82409 217.85724 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V -100.73776 -100.73676 -100.73427 -100.72128 -100.72019 -18.83029 -18.78415 -10.00665 -9.99760 -9.99729 -9.99492 -9.99245 -9.97848 -9.97590 -9.97530 -9.94924 -9.94904 -9.94393 -9.92558 -9.92530 -9.21826 -9.21724 -9.21519 -9.20196 -9.20083 -7.04414 -7.04314 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97453 1.00965 1.09188 0.91826 1.78877 1.79749 1.80230 0.22782 0.22727 0.22741 0.75263 0.86219 0.91717 0.63759 0.81162 0.94990 0.74382 1.22404 0.97456 1.00952 1.09138 0.92019 1.80394 1.78327 1.80139 0.22665 0.22837 0.22751 0.94511 0.68159 0.90530 0.93564 0.53519 0.93179 0.74383 1.22401 0.97488 1.00897 1.09599 0.91877 1.80088 1.79864 1.78876 0.22694 0.22737 0.22790 0.90541 0.87423 0.75200 0.88300 0.85243 0.63501 0.74383 1.22402 0.97486 1.00899 1.09556 0.91868 1.79970 1.80294 1.78567 0.22705 0.22698 0.22821 0.89029 0.92945 0.71202 0.86143 0.93615 0.57693 0.74382 1.22403 0.97449 1.00976 1.09145 0.92162 1.78836 1.79673 1.80362 0.22803 0.22764 0.22671 0.74566 0.84879 0.94060 0.63538 0.82324 0.93982 1.13213 0.85951 0.93321 0.89416 0.97369 1.19346 1.33229 0.12421 0.36063 0.44689 1.13217 0.85958 0.93202 0.88759 1.09237 1.26793 1.12608 0.24652 0.37271 0.34010 1.17435 0.81402 0.77807 0.23077 0.82190 0.91753 0.83966 -0.11659 -0.06201 0.18258 1.17426 0.81385 0.76574 0.22219 0.81457 0.84224 0.94178 0.07187 0.09046 -0.32223 1.17423 0.81401 0.74868 0.47506 0.93580 0.90976 0.82758 0.10900 0.09149 0.23777 1.17425 0.81406 0.74384 0.53634 0.89434 0.94844 0.82098 0.07126 0.20196 0.22205 1.17427 0.81390 0.76456 0.21807 0.82433 0.90123 0.86849 -0.07000 -0.26379 0.14933 1.17432 0.81391 0.74386 0.67383 0.85079 0.90946 0.85362 0.01675 0.00913 0.25919 1.17432 0.81386 0.74082 0.70279 0.96439 0.80039 0.84744 0.11856 -0.03695 0.25032 1.17430 0.81388 0.74348 0.66640 0.91218 0.85811 0.85088 0.10888 0.19120 -0.01635 1.17430 0.81388 0.74350 0.66556 0.90431 0.88572 0.83127 0.10522 0.20944 -0.03147 1.17431 0.81402 0.74897 0.51298 0.87506 0.82698 0.94185 0.06825 0.12154 0.12047 1.17431 0.81402 0.74888 0.51276 0.87144 0.84053 0.93203 0.05272 0.17142 0.08710 1.17434 0.81400 0.75015 0.63342 0.81684 0.83436 0.95649 0.02233 0.14472 0.03015 1.17430 0.81433 0.74811 0.67064 0.93043 0.93227 0.80025 0.17877 0.16886 0.11588 0.51306 0.20064 0.50991 0.20784 0.50964 0.20705 0.50973 0.20742 0.51797 0.25756 0.51800 0.25791 0.51624 0.24255 -1.6868 -0.9122 -1.6004 2.4978 -144.9173 -149.5365 -147.3397 -1.4696 -8.7685 3.5024 2.3472 -2.2720 -0.0752 -1.4696 -8.7685 3.5024 49.4967 27.0612 -2.6761 25.5031 -16.4429 -37.4602 -4.2498 5.8522 -7.4342 6.7048 -8769.6792 -1848.5342 -1469.5071 -312.4401 -148.0267 -161.0767 -8.4962 23.5925 5.6498 -1756.3579 -1686.7961 -565.5232 59.9072 -1.1118 -36.2729 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 0 365.4028999999999 AuxInfo=1/0/N:20,17,18,10,11,19,8,15,16,14,13,12,9,5,3,4,2,1,7,6/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/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/rA:27ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6;s6;s8;s8;s7;s1s11s12;s2s10s12;s3s9;s4s9;s15;s16;s5s17s18;s7;s10;s11;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566478 0.000000 6.871358 6.105456 0.000000 6.885641 6.067177 5.557382 0.000000 11.008047 8.342928 5.549874 5.547570 0.000000 5.156032 5.265932 3.035561 3.042566 6.028501 0.000000 3.050542 3.049401 6.938313 7.008284 10.460038 5.649497 0.000000 4.083960 4.082995 3.605716 3.596879 6.924520 1.420335 4.232415 0.000000 6.456883 5.465760 2.783004 2.785072 4.630626 1.403058 6.518109 2.441874 0.000000 4.629662 2.775983 3.959640 3.929460 6.750943 2.490408 3.755468 1.410040 2.889760 0.000000 2.775996 4.626751 4.481603 4.486855 8.271284 2.386638 3.753572 1.409947 3.685674 2.463709 0.000000 2.787577 2.787029 5.742613 5.733310 9.231272 4.255382 1.397195 2.837589 5.147583 2.480434 2.478096 0.000000 1.813289 4.090982 5.458776 5.457834 9.300007 3.676555 2.461017 2.414322 4.852776 2.816387 1.403354 1.420828 0.000000 4.088072 1.814625 5.049338 5.020275 8.009430 3.744352 2.457539 2.413903 4.293677 1.406883 2.812153 1.417215 2.413338 0.000000 7.267853 5.906918 1.805842 4.094197 4.085517 2.451179 7.174641 3.351321 1.416617 3.593261 4.566614 5.867240 5.667086 4.934811 0.000000 7.272064 5.887342 4.092403 1.806681 4.084727 2.453322 7.202138 3.345097 1.416457 3.576348 4.567108 5.861101 5.664770 4.919511 2.427857 0.000000 8.634590 6.673299 2.779289 4.631011 2.782039 3.745561 8.329632 4.643821 2.468889 4.668557 5.923954 7.059895 6.987097 5.984668 1.408206 2.824346 0.000000 8.637770 6.654536 4.629731 2.778685 2.780780 3.746764 8.352884 4.638731 2.468459 4.654461 5.923954 7.053929 6.984639 5.970915 2.823895 1.408069 2.468353 0.000000 9.215330 6.993901 4.080825 4.080865 1.814170 4.215055 8.835706 5.136850 2.816457 5.086761 6.466936 7.555973 7.531030 6.412584 2.413783 2.413961 1.408362 1.408344 0.000000 3.607553 3.615398 8.154908 7.287224 11.186826 6.486559 1.482466 5.098936 7.335996 4.604815 4.599752 2.432503 3.328628 3.329974 8.163574 7.794642 9.270519 8.940988 9.595779 0.000000 5.722253 2.898622 3.812318 3.770642 5.836204 2.774895 4.629472 2.191033 2.606298 1.092640 3.458814 3.463322 3.908971 2.174255 3.130596 3.105965 3.956899 3.936054 4.273308 5.415267 0.000000 2.926574 5.718530 4.703256 4.724194 8.606076 2.578177 4.643163 2.172460 3.980100 3.446639 1.091924 3.471267 2.185338 3.903983 4.858941 4.866437 6.235533 6.241311 6.793029 5.425579 4.354611 0.000000 9.338928 7.256997 2.916791 5.723206 2.926296 4.625917 8.969785 5.464208 3.457188 5.437777 6.698803 7.754169 7.718329 6.678813 2.178518 3.916550 1.092210 3.458626 2.185621 9.999463 4.719751 7.001919 0.000000 9.344281 7.226135 5.721803 2.915119 2.923664 4.627814 9.007823 5.456622 3.456705 5.416241 6.698956 7.744506 7.714476 6.656853 3.915972 2.178309 3.458327 1.092080 2.185216 9.454131 4.688574 7.011275 4.362537 0.000000 3.097386 4.447978 8.397481 7.127810 11.458884 6.433715 2.137794 5.117574 7.408184 4.896047 4.409006 2.737356 3.175657 3.806409 8.359939 7.825886 9.526914 9.053184 9.810537 1.105663 5.793957 5.073606 10.318784 9.535206 0.000000 4.438978 3.110718 8.205091 6.878577 10.700126 6.463252 2.137554 5.117841 7.143827 4.415530 4.890161 2.737470 3.804585 3.180104 8.004089 7.435783 8.999725 8.488687 9.192925 1.105686 5.062927 5.798400 9.759462 8.913374 1.816123 0.000000 4.217031 4.222835 8.978230 8.378066 12.133496 7.498416 2.063362 6.093712 8.344485 5.556691 5.552526 3.316872 4.214581 4.214762 9.099311 8.843557 10.197436 9.965156 10.568770 1.099589 6.335044 6.348494 10.875162 10.487569 1.807101 1.807121 0.000000 0.3663204 0.1052042 0.1027698 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= 235 235 236 236 236 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 11935 NPrTT= 57727 LenC2= 9434 LenP2D= 28465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 236 236 237 237 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2948.66953382375 -2948.74285935815 -0.073325534402 -2948.96704999575 -0.224190637599 -2948.97316671111 -0.006116715363 -2948.99252055621 -0.019353845094 -2948.99308594153 -0.000565385325 -2948.99316137547 -0.000075433937 -2948.99317223751 -0.000010862038 -2948.99330517108 -0.000132933576 -2948.99330531839 -0.000000147310 -2948.99330539739 -0.000000078992 -2948.99330630216 -0.000000904774 -2948.99330634981 -0.000000047650 -2948.99330635206 -0.000000002256 -2948.99330635225 -0.000000000186 -2948.99330635227 -0.000000000024 -2948.99330635 16 2.941147451789e+03 -1.136065208250e+04 3.279563690594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916573. IVT= 215708 IEndB= 215708 NGot= 4160749568 MDV= 3636123556 LenX= 3636123556 LenY= 3636058599 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.63650740e-01 -3.58904539e-01 -6.29647495e-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 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.033509864 0.017690160 -0.002678853 0.002069076 -0.037785009 0.008393385 0.015501907 0.016812462 0.027224499 0.017858991 0.003925529 -0.030920307 -0.034779298 -0.022376436 0.003559582 -0.013921145 0.036579345 -0.008526390 0.017245617 -0.003617559 0.030787702 0.021109332 -0.020543368 0.005115834 0.017281364 0.010717673 -0.001852495 -0.000909199 -0.016683617 0.004586075 -0.002970576 0.017598536 -0.003154529 0.008085887 -0.007011842 -0.003353223 -0.033980716 -0.002896484 -0.000292636 -0.010308875 0.031509148 -0.007059976 -0.022765766 -0.014639077 -0.008352718 -0.023821023 -0.010113077 0.012675737 -0.009135671 -0.001636515 0.013589700 -0.008027334 -0.007355409 -0.012387563 0.026624381 0.016809681 -0.002719003 0.010199943 -0.009005019 -0.015787608 -0.006270700 0.000665792 -0.000216638 -0.000433942 0.004134076 -0.000766807 -0.001323436 0.000269912 0.003834321 -0.001051078 -0.001386011 -0.003638824 0.001734689 0.005556483 -0.007314452 -0.004922858 -0.006109505 -0.004950403 0.003400564 -0.001109865 0.004205589 0.037785009 0.015058083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2949.02269598822 -2949.02271308252 -0.000017094297 -2949.02271275600 0.000000326514 -2949.02271324167 -0.000000485668 -2949.02271327553 -0.000000033862 -2949.02271328257 -0.000000007038 -2949.02271328311 -0.000000000534 -2949.02271328312 -0.000000000010 -2949.02271328319 -0.000000000069 -2949.02271328 9 2.939537785760e+03 -1.122350536233e+04 3.212062504881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916573. IVT= 215708 IEndB= 215708 NGot= 4160749568 MDV= 3636123556 LenX= 3636123556 LenY= 3636058599 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.736186 -100.735190 -100.732483 -100.718994 -100.718057 -18.837314 -18.793535 -10.018744 -10.009850 -10.009469 -10.007287 -10.003441 -9.991137 -9.989566 -9.988654 -9.961155 -9.961028 -9.951440 -9.941133 -9.937512 -9.214956 -9.213948 -9.211410 -9.197810 -9.196885 -7.041227 -7.040240 -7.037485 -7.026898 -7.026171 -7.025884 -7.025145 -7.023900 -7.023311 -7.022990 -7.022880 -7.009853 -7.009160 -7.008935 -7.008204 -1.023689 -0.973892 -0.863994 -0.834679 -0.825094 -0.819901 -0.805585 -0.773030 -0.766844 -0.719394 -0.708397 -0.693704 -0.687744 -0.640106 -0.598625 -0.593450 -0.573379 -0.561156 -0.521981 -0.493971 -0.489024 -0.478790 -0.470919 -0.442110 -0.428418 -0.425911 -0.420364 -0.415713 -0.409997 -0.406248 -0.398304 -0.392327 -0.388856 -0.373837 -0.372350 -0.351735 -0.344735 -0.339815 -0.331175 -0.326332 -0.308871 -0.300434 -0.299771 -0.290986 -0.288907 -0.283585 -0.278117 -0.272676 -0.254722 -0.248116 -0.238833 -0.236500 -0.220203 -0.088020 -0.086051 -0.079478 -0.067517 -0.057033 -0.052128 -0.023761 -0.018582 -0.002875 0.035014 0.045878 0.055417 0.072372 0.102929 0.107394 0.112385 0.128832 0.130266 0.143043 0.155784 0.158968 0.168317 0.169638 0.186591 0.191370 0.201724 0.212645 0.226857 0.244535 0.245211 0.248923 0.251900 0.262200 0.264779 0.292116 0.299073 0.303503 0.307504 0.316868 0.320449 0.322107 0.323827 0.332757 0.338229 0.351179 0.358550 0.361506 0.363486 0.373422 0.379077 0.382703 0.390484 0.399401 0.401949 0.410583 0.417205 0.426306 0.438893 0.470160 0.472551 0.478257 0.490791 0.493963 0.505235 0.523635 0.527056 0.531567 0.546861 0.572381 0.578819 0.592727 0.604597 0.605388 0.625689 0.635420 0.649430 0.657048 0.672938 0.676374 0.678020 0.689863 0.696569 0.712693 0.724861 0.734622 0.738564 0.747517 0.787507 0.793963 0.795400 0.818499 0.859986 0.862700 0.873429 0.876421 0.888396 0.911443 0.928485 0.938464 0.948584 0.958100 0.967500 1.008134 1.009057 1.018780 1.041314 1.072603 1.087944 1.094557 1.118432 1.146137 1.149492 1.160572 1.173028 1.211817 1.241466 1.309232 1.352346 1.396382 1.716800 1.787770 5.843654 5.853247 5.860099 5.866830 5.869191 5.873451 5.874867 5.876842 5.888222 5.891476 5.895098 5.899444 5.899849 5.909142 5.913778 8.718550 8.775097 8.842374 8.850076 8.869799 22.200581 22.245373 22.465752 22.494853 22.517548 22.519347 22.536773 22.597365 22.624384 22.625067 22.666238 22.730605 22.753301 41.537555 41.552278 217.608116 217.672628 217.753858 217.761106 217.787842 137.016847 137.016846 137.016875 137.016896 137.016898 29.115273 29.117232 15.955459 15.955292 15.955426 15.956575 15.957104 15.955661 15.955392 15.955608 15.953826 15.954036 15.958664 15.953305 15.953328 21.398500 21.398517 21.398197 21.398397 21.398366 20.478780 20.478775 20.478799 20.498004 20.498520 20.498024 20.498562 20.478946 20.497842 20.478896 20.497953 20.497743 20.498315 20.497723 20.498340 2.533274 2.499315 1.844963 1.933961 2.524695 2.579100 2.543826 2.653054 2.563101 2.172850 2.122496 2.020750 2.093941 1.789485 1.972562 1.847156 1.850905 1.775779 1.700191 1.411187 1.522782 1.509683 1.900087 1.922209 1.697384 1.686433 1.280238 1.703652 1.575309 1.637915 1.301593 1.632741 2.029009 1.522320 1.737553 1.804565 1.724023 1.706506 2.113102 1.763135 2.077714 2.425484 2.423719 2.460138 2.287725 2.394346 2.432995 2.223410 1.807624 1.927311 2.065973 2.043279 1.892605 1.595465 1.798858 2.794503 1.598907 1.820328 2.766921 2.809749 2.784566 2.758216 2.098338 1.971000 2.443480 1.983946 1.542612 1.483146 1.373549 1.559785 1.509493 1.727789 1.161555 1.952373 1.150006 1.322285 2.428990 1.034411 1.664883 1.603325 1.517892 1.258939 1.230811 1.434364 1.407330 1.474949 1.534801 1.407803 2.482192 1.489002 1.541473 2.395285 2.459256 1.738808 1.555419 1.659280 1.680248 2.319908 2.223956 1.771732 1.971763 2.042814 1.692017 1.981713 2.356753 1.922692 2.252542 1.867841 1.975445 1.862587 1.859253 1.808328 2.182078 2.037274 2.169892 2.473862 2.627423 3.596409 2.253966 2.352295 2.840349 2.027172 2.571541 2.574146 3.198744 2.638890 3.058043 2.903695 3.021245 2.874830 3.105125 2.974621 3.118989 3.160455 3.071673 3.090898 2.945925 2.631922 2.844272 2.706077 2.509670 2.888775 2.800946 2.668759 2.795429 2.986143 2.968567 2.911882 2.673530 2.895897 2.927187 3.081971 2.908635 3.006238 3.112658 3.107288 3.248550 3.057350 2.947433 2.730356 2.822392 2.929033 3.293946 3.307858 3.436812 3.558237 3.121894 3.483875 3.114797 3.064325 3.205676 3.091839 5.417790 5.507716 16.517763 16.514960 16.515188 16.518620 16.516080 16.578976 16.526288 16.558597 16.567295 16.565488 16.537192 16.506665 16.565659 16.519697 16.521091 34.817352 34.848211 34.897796 34.896587 34.920065 57.405731 57.405721 57.406336 57.401248 57.396296 57.407240 57.407191 57.395259 57.396406 57.396237 57.399014 57.384777 57.385129 105.841954 105.839561 561.839212 561.900629 562.004823 561.998583 562.036046 2.939537785760D+03 PT1749.600S 2017-05-24T17:08:11.000+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 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H 0.035659 0.030727 0.060970 0.057240 0.030245 -0.250183 -0.257068 0.419719 0.585262 -0.323378 -0.427523 0.619619 -0.304862 -0.375927 -0.302958 -0.301724 -0.204437 -0.205201 -0.176803 -0.533845 0.286303 0.282247 0.283305 0.282849 0.224469 0.224082 0.241214 0.00000 -18.83731 -18.79353 -10.01874 -10.00985 -10.00947 -10.00729 -10.00344 -9.99114 -9.98957 -9.98865 -9.96116 -9.96103 -9.95144 -9.94113 -9.93751 -9.21496 -9.21395 -9.21141 -9.19781 -9.19688 -7.04123 -7.04024 -7.03748 -7.02690 -7.02617 -7.02588 -7.02514 -7.02390 -7.02331 -7.02299 -7.02288 -7.00985 -7.00916 -7.00893 -7.00820 -1.02369 -0.97389 -0.86399 -0.83468 -0.82509 -0.81990 -0.80558 -0.77303 -0.76684 -0.71939 -0.70840 -0.69370 -0.68774 -0.64011 -0.59862 -0.59345 -0.57338 -0.56116 -0.52198 -0.49397 -0.48902 -0.47879 -0.47092 -0.44211 -0.42842 -0.42591 -0.42036 -0.41571 -0.41000 -0.40625 -0.39830 -0.39233 -0.38886 -0.37384 -0.37235 -0.35173 -0.34473 -0.33982 -0.33117 -0.32633 -0.30887 -0.30043 -0.29977 -0.29099 -0.28891 -0.28359 -0.27812 -0.27268 -0.25472 -0.24812 -0.23883 -0.23650 -0.22020 -0.08802 -0.08605 -0.07948 -0.06752 -0.05703 -0.05213 -0.02376 -0.01858 -0.00287 0.03501 0.04588 0.05542 0.07237 0.10293 0.10739 0.11239 0.12883 0.13027 0.14304 0.15578 0.15897 0.16832 0.16964 0.18659 0.19137 0.20172 0.21264 0.22686 0.24454 0.24521 0.24892 0.25190 0.26220 0.26478 0.29212 0.29907 0.30350 0.30750 0.31687 0.32045 0.32211 0.32383 0.33276 0.33823 0.35118 0.35855 0.36151 0.36349 0.37342 0.37908 0.38270 0.39048 0.39940 0.40195 0.41058 0.41720 0.42631 0.43889 0.47016 0.47255 0.47826 0.49079 0.49396 0.50523 0.52363 0.52706 0.53157 0.54686 0.57238 0.57882 0.59273 0.60460 0.60539 0.62569 0.63542 0.64943 0.65705 0.67294 0.67637 0.67802 0.68986 0.69657 0.71269 0.72486 0.73462 0.73856 0.74752 0.78751 0.79396 0.79540 0.81850 0.85999 0.86270 0.87343 0.87642 0.88840 0.91144 0.92849 0.93846 0.94858 0.95810 0.96750 1.00813 1.00906 1.01878 1.04131 1.07260 1.08794 1.09456 1.11843 1.14614 1.14949 1.16057 1.17303 1.21182 1.24147 1.30923 1.35235 1.39638 1.71680 1.78777 5.84365 5.85325 5.86010 5.86683 5.86919 5.87345 5.87487 5.87684 5.88822 5.89148 5.89510 5.89944 5.89985 5.90914 5.91378 8.71855 8.77510 8.84237 8.85008 8.86980 22.20058 22.24537 22.46575 22.49485 22.51755 22.51935 22.53677 22.59737 22.62438 22.62507 22.66624 22.73061 22.75330 41.53755 41.55228 217.60812 217.67263 217.75386 217.76111 217.78784 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 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97478 1.01004 1.09229 0.92432 1.78893 1.79603 1.80232 0.22823 0.22774 0.22770 0.74905 0.83908 0.91396 0.68839 0.81636 0.96551 0.74384 1.22401 0.97480 1.00999 1.09190 0.92619 1.80367 1.78212 1.80149 0.22698 0.22894 0.22781 0.93794 0.66057 0.90295 0.95400 0.56900 0.95088 0.74385 1.22399 0.97508 1.00944 1.09624 0.92488 1.79965 1.79912 1.78829 0.22729 0.22771 0.22832 0.88666 0.87588 0.74095 0.88039 0.88896 0.66793 0.74385 1.22399 0.97506 1.00947 1.09576 0.92492 1.79874 1.80283 1.78552 0.22739 0.22735 0.22862 0.87477 0.92389 0.70475 0.86554 0.95516 0.62113 0.74384 1.22400 0.97478 1.01014 1.09242 0.92729 1.78496 1.79887 1.80345 0.22868 0.22788 0.22704 0.69730 0.87109 0.93457 0.61603 0.89551 0.95958 1.13226 0.85941 0.93963 0.91162 0.95253 1.16560 1.33433 0.14928 0.37624 0.45269 1.13233 0.85941 0.94312 0.90871 1.04229 1.28545 1.10153 0.23716 0.39521 0.35511 1.17447 0.81403 0.77795 0.29879 0.78302 0.91197 0.83395 -0.11125 -0.10380 0.18742 1.17433 0.81397 0.76283 0.26655 0.80250 0.83823 0.92083 0.06151 0.11877 -0.27906 1.17427 0.81407 0.74819 0.50138 0.92924 0.90131 0.82201 0.10498 0.09844 0.23719 1.17429 0.81408 0.74687 0.54724 0.88586 0.94844 0.81254 0.08732 0.19206 0.22036 1.17434 0.81397 0.76130 0.27884 0.81216 0.89276 0.85348 -0.04565 -0.21123 0.16175 1.17447 0.81391 0.74346 0.70025 0.83188 0.87123 0.84001 0.02226 -0.03813 0.25443 1.17447 0.81388 0.74140 0.72141 0.94608 0.76073 0.83487 0.03027 -0.02916 0.24872 1.17446 0.81390 0.74330 0.70869 0.89898 0.83390 0.81542 0.06174 0.20603 -0.01574 1.17446 0.81390 0.74327 0.70731 0.89226 0.86154 0.79436 0.06125 0.21262 -0.02254 1.17434 0.81406 0.75116 0.52218 0.87983 0.81041 0.93877 0.06193 0.15856 0.11415 1.17434 0.81406 0.75110 0.52178 0.87642 0.82313 0.92977 0.05124 0.19294 0.09088 1.17448 0.81401 0.74926 0.66133 0.77556 0.82199 0.94183 0.00346 0.18255 -0.02680 1.17439 0.81430 0.74912 0.69025 0.90274 0.92623 0.79235 0.17219 0.17264 0.12016 0.50725 0.20993 0.50543 0.20553 0.50513 0.20603 0.50526 0.20617 0.51178 0.25805 0.51185 0.25839 0.51294 0.24438 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 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H -0.012576 -0.017076 0.015374 0.011273 -0.017437 -0.273584 -0.260319 0.433447 0.519530 -0.331090 -0.429044 0.508268 -0.213771 -0.242656 -0.240680 -0.238434 -0.225408 -0.225670 -0.097666 -0.514371 0.282817 0.289044 0.288842 0.288568 0.230172 0.229766 0.242683 0.00000 -6.16368458e-01 -3.49721066e-01 -6.65904458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5667 -0.8889 -1.6926 2.4717 -144.6637 -150.9741 -148.6555 -2.7059 -9.5298 3.5003 3.4341 -2.8763 -0.5578 -2.7059 -9.5298 3.5003 82.0351 32.5644 -0.4715 27.6463 -21.4948 -42.7798 -1.8788 6.9247 -7.2890 6.9830 -9844.4738 -1815.2102 -1526.7326 -271.4123 -176.1676 -54.5131 -17.0237 25.6050 1.1136 -1954.3833 -1868.5808 -571.6337 70.1757 -0.2825 -1.2369 0 -2949.0227133 4.499E-9 7.491E-5 2.5531333,-2.1384579,-0.4146754,-2.0117715,-7.085143,2.6023627 C01 [X(C13H7Cl5O2)] -0.6163685 -0.3497211 -0.6659045 @ -0.000059052 -0.000041429 0.000014028 0.000004763 0.000078546 -0.000018824 -0.000020728 -0.000023616 -0.000042096 -0.000030870 0.000013083 0.000037283 0.000091969 0.000036732 -0.000000842 -0.000067580 -0.000010234 0.000063477 -0.000182003 0.000099368 0.000179215 0.000063468 -0.000011276 -0.000030460 0.000089418 0.000046804 -0.000037461 -0.000049695 0.000068409 -0.000012327 -0.000095329 -0.000022929 0.000000795 0.000179146 -0.000041993 0.000010164 0.000113988 0.000121891 -0.000032648 -0.000045783 -0.000187605 0.000030102 0.000025749 0.000059352 0.000154759 0.000023417 -0.000031345 -0.000128232 0.000040335 -0.000001629 -0.000032809 0.000037560 0.000022592 0.000037037 -0.000215100 -0.000094544 0.000018498 0.000134641 -0.000100062 -0.000261940 -0.000004564 -0.000029890 0.000011866 0.000013760 0.000019080 0.000003274 -0.000005820 -0.000000232 0.000026088 -0.000010352 -0.000000896 -0.000018653 -0.000006391 0.000025181 0.000000951 -0.000018681 -0.000005642 0.000006146 -0.000006265 0.000012282 0.000022608 365.4028999999999 AuxInfo=1/0/N:20,17,18,10,11,19,8,15,16,14,13,12,9,5,3,4,2,1,7,6/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/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/rA:27ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6;s6;s8;s8;s7;s1s11s12;s2s10s12;s3s9;s4s9;s15;s16;s5s17s18;s7;s10;s11;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000056161 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H7Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.4028999999999 0 1 AuxInfo=1/0/N:20,17,18,10,11,19,8,15,16,14,13,12,9,5,3,4,2,1,7,6/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/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/rA:27ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6;s6;s8;s8;s7;s1s11s12;s2s10s12;s3s9;s4s9;s15;s16;s5s17s18;s7;s10;s11;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15407.inp" -scrdir="/scratch/" chk=000056161-Freq.chk nprocshared=8 mem=31GB #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 000056161 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 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000289 0.000083 0.061567 0.023867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.023038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.8823703745 254 568 254 93 93 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 27 27 27 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 0 365.4028999999999 AuxInfo=1/0/N:20,17,18,10,11,19,8,15,16,14,13,12,9,5,3,4,2,1,7,6/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/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/rA:27ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6;s6;s8;s8;s7;s1s11s12;s2s10s12;s3s9;s4s9;s15;s16;s5s17s18;s7;s10;s11;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.566478 0.000000 6.871358 6.105456 0.000000 6.885641 6.067178 5.557382 0.000000 11.008047 8.342929 5.549873 5.547570 0.000000 5.156032 5.265932 3.035561 3.042566 6.028501 0.000000 3.050542 3.049401 6.938313 7.008284 10.460038 5.649497 0.000000 4.083960 4.082995 3.605716 3.596879 6.924520 1.420335 4.232414 0.000000 6.456883 5.465760 2.783004 2.785073 4.630627 1.403057 6.518108 2.441874 0.000000 4.629662 2.775983 3.959640 3.929460 6.750943 2.490408 3.755468 1.410041 2.889761 0.000000 2.775996 4.626751 4.481604 4.486854 8.271283 2.386637 3.753573 1.409946 3.685674 2.463709 0.000000 2.787577 2.787030 5.742613 5.733311 9.231271 4.255382 1.397194 2.837589 5.147583 2.480434 2.478096 0.000000 1.813289 4.090982 5.458776 5.457834 9.300006 3.676554 2.461017 2.414321 4.852775 2.816387 1.403354 1.420828 0.000000 4.088072 1.814625 5.049338 5.020275 8.009429 3.744351 2.457539 2.413903 4.293677 1.406882 2.812153 1.417215 2.413338 0.000000 7.267853 5.906919 1.805841 4.094198 4.085517 2.451179 7.174641 3.351322 1.416618 3.593261 4.566613 5.867240 5.667086 4.934812 0.000000 7.272064 5.887343 4.092403 1.806681 4.084727 2.453322 7.202138 3.345097 1.416458 3.576348 4.567108 5.861102 5.664770 4.919510 2.427858 0.000000 8.634590 6.673300 2.779289 4.631011 2.782039 3.745561 8.329632 4.643822 2.468890 4.668558 5.923954 7.059896 6.987097 5.984669 1.408206 2.824347 0.000000 8.637770 6.654536 4.629730 2.778685 2.780780 3.746763 8.352883 4.638731 2.468460 4.654461 5.923954 7.053929 6.984639 5.970915 2.823895 1.408069 2.468352 0.000000 9.215330 6.993901 4.080825 4.080866 1.814170 4.215055 8.835706 5.136851 2.816458 5.086762 6.466936 7.555974 7.531030 6.412584 2.413784 2.413962 1.408362 1.408344 0.000000 3.607553 3.615398 8.154908 7.287224 11.186826 6.486559 1.482466 5.098936 7.335996 4.604815 4.599752 2.432503 3.328628 3.329974 8.163575 7.794642 9.270520 8.940988 9.595780 0.000000 5.722253 2.898623 3.812318 3.770642 5.836203 2.774895 4.629472 2.191033 2.606298 1.092640 3.458814 3.463323 3.908971 2.174256 3.130596 3.105965 3.956899 3.936053 4.273307 5.415268 0.000000 2.926575 5.718531 4.703256 4.724193 8.606075 2.578177 4.643164 2.172459 3.980099 3.446640 1.091924 3.471267 2.185338 3.903983 4.858941 4.866437 6.235533 6.241310 6.793029 5.425579 4.354611 0.000000 9.338928 7.256998 2.916791 5.723206 2.926295 4.625917 8.969785 5.464209 3.457189 5.437777 6.698802 7.754169 7.718329 6.678812 2.178518 3.916551 1.092210 3.458625 2.185621 9.999463 4.719751 7.001919 0.000000 9.344281 7.226136 5.721803 2.915119 2.923664 4.627814 9.007822 5.456622 3.456705 5.416241 6.698955 7.744506 7.714475 6.656852 3.915972 2.178309 3.458327 1.092080 2.185217 9.454131 4.688573 7.011274 4.362537 0.000000 3.097386 4.447978 8.397480 7.127809 11.458883 6.433714 2.137795 5.117573 7.408183 4.896047 4.409006 2.737356 3.175657 3.806409 8.359939 7.825886 9.526914 9.053183 9.810537 1.105663 5.793957 5.073606 10.318784 9.535205 0.000000 4.438977 3.110718 8.205091 6.878577 10.700126 6.463251 2.137554 5.117841 7.143826 4.415530 4.890161 2.737470 3.804585 3.180104 8.004089 7.435782 8.999725 8.488686 9.192925 1.105686 5.062927 5.798400 9.759462 8.913373 1.816123 0.000000 4.217030 4.222835 8.978230 8.378066 12.133495 7.498415 2.063362 6.093711 8.344485 5.556691 5.552526 3.316871 4.214581 4.214762 9.099311 8.843557 10.197436 9.965156 10.568771 1.099589 6.335045 6.348495 10.875162 10.487568 1.807102 1.807121 0.000000 C13H7Cl5O2 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 0 365.4028999999999 AuxInfo=1/0/N:20,17,18,10,11,19,8,15,16,14,13,12,9,5,3,4,2,1,7,6/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/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/rA:27ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s6;s6;s8;s8;s7;s1s11s12;s2s10s12;s3s9;s4s9;s15;s16;s5s17s18;s7;s10;s11;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3663204 0.1052042 0.1027698 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= 11935 NPrTT= 57727 LenC2= 9434 LenP2D= 28465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 237 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2948.74656937897 -2948.80034694713 -0.053777568153 -2948.99156102494 -0.191214077815 -2948.99647500532 -0.004913980376 -2949.02156214456 -0.025087139242 -2949.02237865685 -0.000816512294 -2949.02246031321 -0.000081656359 -2949.02247029924 -0.000009986026 -2949.02270694289 -0.000236643653 -2949.02270630869 0.000000634202 -2949.02270716634 -0.000000857650 -2949.02270803529 -0.000000868951 -2949.02270809923 -0.000000063945 -2949.02270810078 -0.000000001543 -2949.02270810106 -0.000000000285 -2949.02270810105 0.000000000012 -2949.02270810 16 2.939537729688e+03 -1.122350530694e+04 3.212062498779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916981. IVT= 216116 IEndB= 216116 NGot= 4160749568 MDV= 3636123148 LenX= 3636123148 LenY= 3636058191 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= 32385 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532709358. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.78D-14 1.19D-09 XBig12= 4.90D+02 9.72D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.78D-14 1.19D-09 XBig12= 9.38D+01 1.58D+00. 81 vectors produced by pass 2 Test12= 1.78D-14 1.19D-09 XBig12= 7.58D-01 1.42D-01. 81 vectors produced by pass 3 Test12= 1.78D-14 1.19D-09 XBig12= 1.48D-03 3.92D-03. 77 vectors produced by pass 4 Test12= 1.78D-14 1.19D-09 XBig12= 6.25D-07 5.80D-05. 22 vectors produced by pass 5 Test12= 1.78D-14 1.19D-09 XBig12= 1.29D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 1.78D-14 1.19D-09 XBig12= 3.34D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.980 -26.719 165.400 11.393 0.976 154.222 462.088 -68.582 322.955 21.047 -3.381 294.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1586.500S 2017-05-24T17:11:52.000+02:00 -100.73618 -100.73518 -100.73249 -100.71899 -100.71806 -18.83731 -18.79354 -10.01875 -10.00985 -10.00947 -10.00730 -10.00344 -9.99114 -9.98956 -9.98865 -9.96116 -9.96103 -9.95144 -9.94112 -9.93751 -9.21495 -9.21394 -9.21142 -9.19780 -9.19689 -7.04123 -7.04023 -7.03749 -7.02689 -7.02617 -7.02588 -7.02514 -7.02389 -7.02332 -7.02300 -7.02288 -7.00985 -7.00915 -7.00894 -7.00821 -1.02369 -0.97390 -0.86400 -0.83468 -0.82509 -0.81990 -0.80558 -0.77303 -0.76685 -0.71939 -0.70840 -0.69370 -0.68774 -0.64011 -0.59863 -0.59345 -0.57338 -0.56116 -0.52198 -0.49397 -0.48902 -0.47879 -0.47092 -0.44211 -0.42842 -0.42591 -0.42037 -0.41571 -0.41000 -0.40625 -0.39831 -0.39233 -0.38886 -0.37384 -0.37235 -0.35174 -0.34473 -0.33982 -0.33118 -0.32633 -0.30887 -0.30043 -0.29977 -0.29098 -0.28891 -0.28358 -0.27812 -0.27267 -0.25472 -0.24811 -0.23883 -0.23650 -0.22021 -0.08802 -0.08605 -0.07949 -0.06752 -0.05704 -0.05212 -0.02376 -0.01858 -0.00287 0.03501 0.04587 0.05542 0.07237 0.10293 0.10739 0.11239 0.12884 0.13027 0.14304 0.15578 0.15897 0.16832 0.16965 0.18659 0.19138 0.20172 0.21265 0.22686 0.24454 0.24524 0.24894 0.25195 0.26222 0.26475 0.29211 0.29907 0.30351 0.30747 0.31687 0.32045 0.32210 0.32382 0.33275 0.33824 0.35117 0.35850 0.36148 0.36346 0.37345 0.37907 0.38269 0.39050 0.39937 0.40193 0.41059 0.41719 0.42628 0.43886 0.47014 0.47255 0.47824 0.49079 0.49396 0.50522 0.52363 0.52705 0.53154 0.54684 0.57237 0.57881 0.59272 0.60459 0.60542 0.62567 0.63542 0.64942 0.65704 0.67291 0.67638 0.67803 0.68986 0.69657 0.71268 0.72489 0.73462 0.73852 0.74753 0.78751 0.79393 0.79538 0.81851 0.85999 0.86270 0.87343 0.87642 0.88839 0.91146 0.92848 0.93847 0.94857 0.95808 0.96749 1.00814 1.00907 1.01882 1.04133 1.07258 1.08794 1.09457 1.11843 1.14615 1.14948 1.16058 1.17304 1.21178 1.24146 1.30924 1.35234 1.39639 1.71679 1.78775 5.84363 5.85325 5.86009 5.86683 5.86919 5.87345 5.87484 5.87684 5.88821 5.89148 5.89510 5.89944 5.89984 5.90913 5.91377 8.71854 8.77509 8.84237 8.85007 8.86979 22.20058 22.24537 22.46575 22.49485 22.51755 22.51934 22.53678 22.59736 22.62438 22.62507 22.66624 22.73060 22.75330 41.53755 41.55227 217.60811 217.67263 217.75386 217.76111 217.78784 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 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H -0.012569 -0.017030 0.015309 0.011351 -0.017406 -0.273545 -0.260325 0.433357 0.519546 -0.330984 -0.429007 0.508261 -0.213804 -0.242731 -0.240610 -0.238626 -0.225361 -0.225572 -0.097742 -0.514358 0.282786 0.289043 0.288846 0.288546 0.230180 0.229761 0.242683 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 20 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C -0.012569 -0.017030 0.015309 0.011351 -0.017406 -0.273545 -0.260325 0.433357 0.519546 -0.048198 -0.139964 0.508261 -0.213804 -0.242731 -0.240610 -0.238626 0.063486 0.062974 -0.097742 0.188265 0.00000 -6.14780590e-01 4.13562776e-01 6.29775036e-01 2.82979721e+02 -2.67185723e+01 1.65399971e+02 1.13929455e+01 9.76021679e-01 1.54222117e+02 -7.4759 -3.6873 -0.0012 -0.0011 0.0009 4.1988 13.2620 14.8034 29.0981 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 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 13.0060 14.7148 29.0876 53.2257 67.9393 78.1928 125.9221 136.7897 142.1324 155.6042 172.8235 180.1284 195.4858 196.8956 201.3111 212.2967 259.7940 276.5437 306.5707 349.4935 349.9034 383.8903 408.4785 410.7969 444.8874 492.8841 505.7981 506.6252 541.1329 551.8693 579.1537 589.8656 658.7942 720.4664 734.5945 744.0801 759.7482 763.3701 819.6398 849.6744 853.9582 862.1615 864.0103 911.7468 948.4724 1041.0218 1049.5599 1106.9245 1108.4323 1150.0044 1163.5293 1180.1295 1182.9954 1220.4250 1257.6646 1343.7357 1347.3824 1370.8206 1399.4903 1413.9143 1423.3068 1453.8015 1463.9673 1466.0481 1556.8039 1561.2721 1571.7339 1601.0317 2976.1072 3073.2088 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