Gaussian 09 GINC-KIMIK2026 CBGUSER 000260770 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.6122999999999 0 1 AuxInfo=1/0/N:10,9,11,7,8,14,15,16,17,5,4,12,18,6,13,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s6;s4;s5;s7s8;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17991.inp" -scrdir="/scratch/" chk=000260770.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260770 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 14 14 15 15 16 16 17 17 18 6 13 13 5 6 9 7 10 8 11 19 11 20 21 22 23 24 25 26 27 13 14 15 16 28 17 29 18 30 18 31 1.7234 1.4076 1.3908 1.2045 1.4103 1.4089 1.4919 1.4052 1.4945 1.3951 1.3959 1.0884 1.397 1.0897 1.1007 1.0989 1.099 1.0997 1.0977 1.1 1.0896 1.4831 1.406 1.4038 1.3954 1.095 1.3963 1.0949 1.3983 1.0906 1.3977 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 6 5 5 6 4 4 7 2 2 4 5 5 11 6 6 11 4 4 4 21 21 22 5 5 5 24 24 25 7 7 8 13 13 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 6 9 9 7 10 10 4 8 8 11 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 27 27 14 15 15 3 12 12 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 122.0611 117.2742 121.8833 120.842 119.9667 120.3722 119.6607 114.1404 122.295 123.4491 120.9235 119.5826 119.4936 117.9493 120.9272 121.1131 111.9047 111.2381 111.3948 107.2436 107.1332 107.6896 111.3199 112.7128 111.1451 107.0833 107.229 107.0604 120.4322 120.0015 119.5663 117.7832 121.6701 120.5456 122.9441 108.6681 128.387 119.917 119.641 120.4419 119.9 119.6845 120.4154 118.652 120.6682 120.6797 118.6888 120.6499 120.6613 118.838 118.8659 122.2961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 6 6 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 10 10 4 4 4 7 7 7 2 2 4 4 5 5 19 19 6 6 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 13 13 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 8 3 12 7 10 7 10 2 8 2 8 21 22 23 21 22 23 11 19 11 19 24 25 26 24 25 26 11 20 11 20 8 27 8 27 7 27 7 27 2 3 2 3 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 16 147.4119 -36.3711 -0.6638 179.6586 0.5759 -179.6693 -179.6699 0.0849 175.3238 -0.8436 -4.4332 179.3995 175.402 -64.6608 55.4977 -4.8524 115.0848 -124.7567 0.0061 179.8075 -179.7504 0.0509 57.4908 177.8365 -61.9718 -122.7536 -2.408 117.7838 -175.371 5.7926 0.491 -178.3454 -0.3776 179.5915 179.8208 -0.21 0.136 -179.8333 178.9701 -0.9991 169.935 -9.7198 -10.4497 169.8955 179.811 -0.08 0.1911 -179.6999 -179.7243 0.2038 -0.1195 179.8087 -0.1177 179.956 179.7724 -0.1538 -0.0225 179.9242 -179.9502 -0.0035 -179.9898 -0.0257 -0.0635 179.9006 -179.9397 0.0962 0.1136 -179.8505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8245 LenP2D= 26779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.33D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00643 0.00844 0.00947 0.01508 0.01549 0.01714 0.01855 0.01980 0.02032 0.02034 0.02064 0.02077 0.02086 0.02096 0.02112 0.02118 0.02123 0.02126 0.02132 0.02135 0.02136 0.02182 0.06211 0.07177 0.07198 0.07208 0.07281 0.15410 0.15851 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16022 0.16038 0.16104 0.19756 0.21995 0.22014 0.22981 0.23491 0.24103 0.24660 0.24846 0.24999 0.25002 0.25057 0.25073 0.27678 0.29020 0.31819 0.32912 0.33088 0.33579 0.33694 0.33736 0.33800 0.33877 0.33987 0.34225 0.34247 0.34752 0.34782 0.34868 0.34944 0.35107 0.35907 0.40153 0.41345 0.41568 0.41819 0.42691 0.44910 0.45150 0.45466 0.45781 0.46036 0.46238 0.47580 0.50762 0.52216 0.95316 RFO step: Lambda=-9.66104710D-08. 1 2 3 0.00128546 0.00000134 0.00000000 0.00000124 0.00000021 0.00000021 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 R30 R31 R32 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 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.43859 2.71544 2.67068 2.36302 2.70022 2.67707 2.86609 2.67588 2.86877 2.66521 2.66980 2.07127 2.66209 2.06407 2.07888 2.09229 2.09076 2.09174 2.08426 2.09227 2.06927 2.81824 2.68254 2.68221 2.66188 2.06865 2.66457 2.06514 2.66522 2.06629 2.66448 2.06647 2.11979 2.05408 2.11063 2.11847 2.08801 2.09784 2.09733 2.02983 2.10295 2.14765 2.11456 2.07923 2.08940 2.06661 2.10228 2.11423 1.94390 1.93956 1.93889 1.88636 1.88915 1.86298 1.94976 1.93807 1.94805 1.88254 1.86105 1.88066 2.09546 2.09855 2.08917 2.05585 2.13747 2.08986 2.16520 1.93058 2.18738 2.10338 2.07326 2.10654 2.09915 2.08485 2.09917 2.06955 2.11108 2.10256 2.07283 2.10956 2.10080 2.07610 2.07548 2.13161 2.35790 -0.86095 -0.05113 3.09792 0.00286 -3.14093 3.14118 -0.00261 3.06102 -0.00114 -0.07729 -3.13945 3.08057 -1.09829 0.97317 -0.06441 2.03991 -2.17181 -0.00096 3.13982 -3.14035 0.00044 1.01667 3.11909 -1.06522 -2.12714 -0.02472 2.07415 -3.06148 0.09225 -0.00253 -3.13199 -0.00280 3.13988 3.13960 -0.00090 0.00446 -3.13822 3.13383 -0.00884 3.09080 -0.04323 -0.05356 3.09560 3.14119 -0.00073 0.00227 -3.13964 -3.13934 -0.00334 -0.00056 3.13544 -0.00184 3.14025 3.14007 -0.00101 -0.00151 3.13946 -3.13747 0.00350 -3.14086 -0.00029 0.00023 3.14080 -3.14065 0.00196 0.00156 -3.13901 0.00001 -0.00007 0.00012 -0.00008 -0.00002 0.00003 0.00001 -0.00001 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0.00089 0.00077 0.00082 0.00089 0.00076 -0.00016 -0.00011 -0.00004 0.00001 -0.00021 -0.00019 -0.00019 -0.00033 -0.00031 -0.00030 -0.00003 -0.00014 -0.00009 -0.00019 0.00014 0.00009 0.00009 0.00004 -0.00002 0.00003 0.00008 0.00013 -0.00133 -0.00132 -0.00153 -0.00152 -0.00009 0.00002 0.00010 0.00021 0.00026 0.00037 0.00005 0.00016 -0.00015 -0.00018 -0.00027 -0.00030 -0.00015 -0.00019 -0.00026 -0.00030 0.00011 0.00005 0.00014 0.00008 0.00004 0.00010 0.00008 0.00014 -0.00001 -0.00007 0.00019 -0.00015 -0.00006 0.00008 -0.00002 -0.00004 -0.00006 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00009 0.00006 0.00001 -0.00003 0.00002 0.00008 -0.00001 -0.00005 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00006 0.00004 -0.00006 0.00003 0.00001 0.00003 -0.00006 -0.00003 0.00003 0.00002 0.00003 -0.00003 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0.00007 0.00002 0.00013 0.00014 0.00004 0.00015 0.00005 3.43855 2.71517 2.67134 2.36296 2.70013 2.67715 2.86616 2.67587 2.86879 2.66525 2.66978 2.07127 2.66206 2.06408 2.07886 2.09226 2.09080 2.09173 2.08427 2.09227 2.06927 2.81791 2.68258 2.68224 2.66183 2.06866 2.66451 2.06515 2.66519 2.06628 2.66446 2.06647 2.11969 2.05418 2.11058 2.11843 2.08803 2.09783 2.09733 2.02980 2.10316 2.14749 2.11450 2.07925 2.08944 2.06667 2.10223 2.11422 1.94381 1.93955 1.93879 1.88653 1.88919 1.86297 1.94973 1.93802 1.94795 1.88259 1.86110 1.88074 2.09550 2.09857 2.08912 2.05586 2.13750 2.08983 2.16500 1.93044 2.18771 2.10340 2.07332 2.10647 2.09916 2.08483 2.09918 2.06952 2.11107 2.10259 2.07281 2.10954 2.10083 2.07607 2.07547 2.13165 2.35826 -0.86029 -0.05163 3.09758 0.00268 -3.14104 3.14133 -0.00238 3.06141 -0.00108 -0.07723 -3.13972 3.08310 -1.09562 0.97576 -0.06154 2.04292 -2.16888 -0.00072 3.13991 -3.14019 0.00044 1.01629 3.11872 -1.06559 -2.12744 -0.02500 2.07387 -3.06179 0.09199 -0.00251 -3.13192 -0.00297 3.13978 3.13959 -0.00085 0.00450 -3.13824 3.13382 -0.00892 3.08917 -0.04469 -0.05530 3.09404 3.14109 -0.00069 0.00229 -3.13949 -3.13913 -0.00305 -0.00046 3.13561 -0.00194 3.14010 3.13984 -0.00130 -0.00164 3.13932 -3.13766 0.00330 -3.14089 -0.00022 0.00026 3.14093 -3.14051 0.00200 0.00171 -3.13896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000017 0.004871 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.250418e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 14 14 15 15 16 16 17 17 18 6 13 13 5 6 9 7 10 8 11 19 11 20 21 22 23 24 25 26 27 13 14 15 16 28 17 29 18 30 18 31 1.8196 1.437 1.4133 1.2505 1.4289 1.4166 1.5167 1.416 1.5181 1.4104 1.4128 1.0961 1.4087 1.0923 1.1001 1.1072 1.1064 1.1069 1.1029 1.1072 1.095 1.4913 1.4195 1.4194 1.4086 1.0947 1.41 1.0928 1.4104 1.0934 1.41 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A47 A48 A49 A50 A51 A52 6 5 5 6 4 4 7 2 2 4 5 5 11 6 6 11 4 4 4 21 21 22 5 5 5 24 24 25 7 7 8 13 13 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 6 9 9 7 10 10 4 8 8 11 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 27 27 14 15 15 3 12 12 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 121.4548 117.69 120.9301 121.3797 119.634 120.1976 120.1683 116.3005 120.4904 123.0514 121.1552 119.131 119.7138 118.4079 120.4517 121.1366 111.3772 111.1287 111.0903 108.0804 108.2401 106.7407 111.713 111.0431 111.615 107.8616 106.6302 107.7539 120.0609 120.2382 119.7009 117.7917 122.4679 119.7402 124.0566 110.6142 125.3277 120.5148 118.7892 120.696 120.2724 119.453 120.2738 118.5762 120.9557 120.4681 118.7641 120.8691 120.3667 118.9519 118.916 122.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 6 6 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 10 10 4 4 4 7 7 7 2 2 4 4 5 5 19 19 6 6 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 28 28 12 12 29 29 14 14 30 30 15 15 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 13 13 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 8 3 12 7 10 7 10 2 8 2 8 21 22 23 21 22 23 11 19 11 19 24 25 26 24 25 26 11 20 11 20 8 27 8 27 7 27 7 27 2 3 2 3 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 135.0979 -49.3286 -2.9293 177.4975 0.164 -179.9623 179.9766 -0.1497 175.3836 -0.0653 -4.4281 -179.8771 176.5039 -62.9276 55.7585 -3.6905 116.878 -124.4358 -0.0551 179.8987 -179.9289 0.0249 58.2509 178.7108 -61.0328 -121.8761 -1.4162 118.8402 -175.4096 5.2856 -0.1447 -179.4495 -0.1604 179.9019 179.8861 -0.0516 0.2554 -179.8066 179.5553 -0.5067 177.0895 -2.4771 -3.0686 177.3648 179.9767 -0.0417 0.1303 -179.888 -179.871 -0.1912 -0.0321 179.6477 -0.1057 179.9232 179.913 -0.0581 -0.0866 179.8777 -179.7637 0.2006 -179.9578 -0.0166 0.0135 179.9547 -179.9462 0.1126 0.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 247.6122999999999 AuxInfo=1/0/N:10,9,11,7,8,14,15,16,17,5,4,12,18,6,13,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s6;s4;s5;s7s8;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.582646 0.000000 6.765289 2.281923 0.000000 8.657268 2.364038 4.075346 0.000000 10.059076 3.654090 5.056555 1.410293 0.000000 7.990236 1.407637 2.798978 1.408916 2.407289 0.000000 10.737312 4.161390 5.060415 2.437885 1.405205 2.758072 0.000000 8.819027 2.454864 2.815264 2.469489 2.825651 1.395144 2.423965 0.000000 8.101267 2.751230 4.754668 1.491858 2.537155 2.523066 3.818619 3.825890 0.000000 10.980912 4.883234 6.440380 2.520697 1.494523 3.790137 2.507336 4.319929 2.954022 0.000000 10.185393 3.703615 4.111112 2.827102 2.437062 2.392671 1.395924 1.396968 4.318646 3.797742 0.000000 4.490526 2.335414 2.422614 4.638668 5.967315 3.684512 6.427932 4.390232 4.628125 7.139859 5.767450 0.000000 5.972947 1.390762 1.204537 3.606337 4.809281 2.448271 5.098466 2.983466 4.003164 6.106492 4.356512 1.483078 0.000000 3.984712 3.631243 2.907759 5.904268 7.198181 4.889174 7.567931 5.413549 5.907245 8.395321 6.794368 1.405999 2.473923 0.000000 3.985717 2.677873 3.653707 4.739083 6.120333 4.067149 6.783447 5.008325 4.401726 7.126504 6.318475 1.403808 2.521183 2.440027 0.000000 2.692583 4.754395 4.299221 7.008690 8.357785 6.097141 8.827064 6.718016 6.804109 9.475197 8.106423 2.425071 3.763045 1.395396 2.815399 0.000000 2.692474 4.070867 4.837268 6.056886 7.447041 5.458324 8.162738 6.395283 5.543513 8.368421 7.711050 2.423785 3.794758 2.814434 1.396346 2.448868 0.000000 1.723430 4.901665 5.068152 7.048118 8.441072 6.307418 9.062718 7.110103 6.625592 9.439473 8.480796 2.767097 4.249602 2.402780 2.403544 1.398260 1.397667 0.000000 11.822976 5.249395 6.065420 3.421666 2.160853 3.846452 1.088395 3.405392 4.695005 2.705128 2.151559 7.513139 6.169625 8.638097 7.863618 9.908210 9.239080 10.150474 0.000000 8.533150 2.721325 2.300424 3.451801 3.915116 2.167119 3.417260 1.089654 4.689956 5.409426 2.170716 4.137984 2.754621 4.973258 4.947286 6.299175 6.278921 6.831529 4.311738 0.000000 7.020229 2.269736 4.285467 2.159254 3.453065 2.633238 4.596186 4.027249 1.100696 4.041603 4.823180 3.726106 3.368591 4.979348 3.416049 5.783784 4.504347 5.561732 5.562553 4.695219 0.000000 8.397270 3.430028 5.602964 2.149642 2.894068 3.222862 4.206258 4.454855 1.098903 2.991259 4.835693 5.249103 4.761912 6.589331 4.767863 7.378407 5.804251 7.018679 4.979835 5.338294 1.770941 0.000000 8.658532 3.581676 5.325297 2.151657 2.837290 3.280297 4.166967 4.494767 1.098998 2.872517 4.835116 5.307962 4.683312 6.475712 5.162777 7.357725 6.230181 7.228263 4.919320 5.389788 1.769759 1.774632 0.000000 10.834641 5.063366 6.894314 2.826421 2.153583 4.146826 3.255861 4.837315 2.890511 1.099666 4.460468 7.264973 6.389974 8.589462 7.038940 9.567320 8.199318 9.371721 3.495977 5.909208 3.968634 2.520934 2.947433 0.000000 12.022194 5.786607 7.183042 3.448560 2.169203 4.576211 2.622464 4.837408 4.043308 1.097711 4.016791 8.083929 6.965763 9.322725 8.128503 10.449420 9.396423 10.458462 2.354555 5.907940 5.124351 4.038990 3.939108 1.767327 0.000000 10.989444 5.131713 6.607926 2.853550 2.151678 4.166169 3.225313 4.832761 2.947445 1.100016 4.434667 7.254841 6.277945 8.440911 7.271874 9.491400 8.465872 9.479237 3.447901 5.898556 3.987989 3.159826 2.459211 1.770841 1.767347 0.000000 10.919872 4.599694 4.618060 3.916698 3.421922 3.384306 2.158013 2.154299 5.408252 4.664659 1.089633 6.490823 5.059716 7.407477 7.141654 8.745269 8.520963 9.212922 2.476616 2.497779 5.892010 5.906668 5.903542 5.359234 4.688530 5.321652 0.000000 4.858874 4.003449 2.613283 6.183970 7.378318 5.072054 7.592979 5.374582 6.374478 8.641478 6.710675 2.167630 2.663339 1.094981 3.427738 2.166659 3.909310 3.403124 8.626708 4.808942 5.540937 7.162846 6.875112 8.963508 9.505661 8.667244 7.210723 0.000000 4.859294 2.318674 3.939052 4.033930 5.386262 3.562362 6.141709 4.628239 3.623631 6.307339 5.830653 2.166071 2.742384 3.428329 1.094909 3.910220 2.167173 3.403399 7.196754 4.763441 2.728064 3.827078 4.492881 6.116192 7.310066 6.524844 6.720725 4.324752 0.000000 2.844059 5.736498 4.983294 7.987501 9.315500 7.037224 9.730509 7.568531 7.812908 10.452666 8.950772 3.418967 4.638334 2.165409 3.905934 1.090600 3.433643 2.168111 10.801720 7.068007 6.796347 8.427472 8.313158 10.589875 11.414461 10.434336 9.528065 2.506470 5.000787 0.000000 2.843713 4.716360 5.789701 6.466812 7.831769 6.039356 8.644763 7.056901 5.790594 8.622819 8.310238 3.417179 4.683640 3.904742 2.165886 3.433401 1.090378 2.167198 9.696921 7.035836 4.788107 5.860416 6.483190 8.317883 9.661988 8.736613 9.161605 4.999651 2.506532 4.328493 0.000000 1.0968236 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22404 0.97438 1.00992 1.08835 0.92510 1.78578 1.80083 1.80234 0.22805 0.22718 0.22737 0.71476 0.90236 0.91806 0.57327 0.89966 0.95091 1.13225 0.85939 0.93916 0.89482 1.01469 1.21898 1.23479 0.19586 0.38148 0.46022 1.13244 0.85921 0.97288 0.83761 1.29788 1.08429 1.03357 0.39737 0.23291 0.34235 1.17432 0.81384 0.75217 0.41166 0.92247 0.89728 0.79319 -0.07208 -0.00020 0.19995 1.17436 0.81392 0.75730 0.36988 0.91309 0.91168 0.77443 -0.22251 -0.09328 0.19143 1.17439 0.81386 0.77184 0.30690 0.73180 0.97152 0.85291 -0.06161 -0.04077 0.19755 1.17436 0.81403 0.75228 0.53651 0.94018 0.91123 0.78060 0.21577 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0.51393 0.25241 0.51066 0.25993 0.51853 0.24997 0.51024 0.21729 0.51011 0.21357 0.51284 0.22509 0.51300 0.22638 -0.8565 -1.8580 0.4077 2.0862 -104.2286 -107.5817 -113.3671 5.3795 -1.7641 0.3910 4.1639 0.8108 -4.9746 5.3795 -1.7641 0.3910 -188.2113 13.8627 -3.2143 -41.9038 27.1029 -14.2080 -25.4507 2.3855 10.6109 -19.2788 -8528.7804 -1208.5590 -268.5984 226.8320 -145.2809 78.3063 35.0888 -53.1874 27.9294 -1552.1337 -1524.7336 -239.0795 -17.4576 -33.1934 47.7962 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 0 0 0 247.6122999999999 AuxInfo=1/0/N:10,9,11,7,8,14,15,16,17,5,4,12,18,6,13,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s6;s4;s5;s7s8;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780017 0.000000 6.884087 2.353781 0.000000 8.982426 2.423968 4.055335 0.000000 10.393395 3.727379 5.055099 1.428894 0.000000 8.215419 1.436950 2.870235 1.416646 2.435139 0.000000 10.997802 4.221551 5.116968 2.459217 1.416016 2.787454 0.000000 8.966114 2.471956 2.997591 2.485036 2.851050 1.410369 2.444252 0.000000 8.535403 2.844828 4.703381 1.516669 2.563167 2.558268 3.856163 3.871634 0.000000 11.390032 4.977827 6.410812 2.555085 1.518088 3.835843 2.543670 4.369032 2.972045 0.000000 10.361483 3.744527 4.245082 2.853656 2.463958 2.421582 1.412796 1.408717 4.370264 3.850337 0.000000 4.623680 2.388625 2.438128 4.737603 6.075363 3.754467 6.515818 4.439941 4.772291 7.271961 5.831078 0.000000 6.114051 1.413264 1.250455 3.617621 4.841696 2.486278 5.150673 3.061540 4.016167 6.139107 4.428762 1.491346 0.000000 4.098252 3.697490 2.886344 5.997310 7.292813 4.961295 7.640047 5.463867 6.050095 8.511457 6.846691 1.419540 2.492663 0.000000 4.100388 2.754546 3.711391 4.930634 6.323830 4.180054 6.940497 5.070429 4.671437 7.378625 6.416395 1.419363 2.551739 2.455337 0.000000 2.790123 4.843551 4.294272 7.158891 8.508489 6.197410 8.934241 6.771799 7.029081 9.665238 8.170017 2.455582 3.798006 1.408608 2.838941 0.000000 2.789297 4.164295 4.889814 6.287954 7.690312 5.588375 8.341202 6.456801 5.878538 8.679708 7.811223 2.453688 3.836660 2.834403 1.410032 2.468309 0.000000 1.819623 5.002369 5.096567 7.257235 8.656818 6.432715 9.217495 7.170134 6.931808 9.715692 8.566808 2.804058 4.294546 2.423607 2.426854 1.410371 1.409980 0.000000 12.092531 5.317318 6.123428 3.448538 2.171996 3.883522 1.096068 3.434949 4.732700 2.735629 2.175422 7.606850 6.227938 8.712085 8.031070 10.018065 9.429243 10.312921 0.000000 8.592483 2.711157 2.616475 3.467175 3.943180 2.177990 3.441555 1.092258 4.736098 5.461210 2.183749 4.156925 2.860013 5.004014 4.937983 6.306800 6.253885 6.817105 4.346779 0.000000 7.460770 2.357820 4.240321 2.174130 3.477349 2.662722 4.632712 4.072065 1.100097 4.060232 4.873387 3.881608 3.380568 5.143917 3.691682 6.030669 4.845131 5.881387 5.600732 4.741951 0.000000 8.909217 3.547669 5.635038 2.176414 2.905225 3.270996 4.230800 4.505914 1.107193 2.979106 4.882527 5.455436 4.837608 6.798089 5.102930 7.674315 6.214689 7.399779 4.998587 5.392113 1.786650 0.000000 9.125809 3.674194 5.177516 2.175316 2.857002 3.312972 4.198558 4.538222 1.106384 2.879558 4.882967 5.431561 4.652447 6.592272 5.437494 7.575252 6.590401 7.551226 4.949497 5.436660 1.787798 1.776415 0.000000 11.295047 5.172194 6.916415 2.872123 2.184755 4.202272 3.294130 4.892482 2.917286 1.106901 4.515763 7.435409 6.456330 8.750748 7.329001 9.806909 8.556176 9.697220 3.525518 5.964902 3.991651 2.513368 2.967882 0.000000 12.410267 5.867605 7.149451 3.472545 2.173364 4.608384 2.633094 4.866167 4.064063 1.102945 4.044364 8.200392 6.991082 9.418071 8.365068 10.615838 9.689687 10.713267 2.358734 5.940122 5.144594 4.035923 3.949785 1.786235 0.000000 11.414882 5.226441 6.498249 2.889215 2.183747 4.213138 3.275754 4.890809 2.955794 1.107183 4.501012 7.368875 6.272294 8.535837 7.523822 9.672882 8.789008 9.761984 3.496303 5.960747 4.000709 3.134578 2.453406 1.775548 1.785239 0.000000 11.045547 4.636271 4.793389 3.948656 3.453836 3.417547 2.180181 2.170741 5.465272 4.723086 1.095009 6.542464 5.145251 7.445771 7.211871 8.779798 8.581388 9.259257 2.507531 2.516115 5.948368 5.957532 5.957475 5.417862 4.721959 5.396651 0.000000 4.970925 4.047498 2.548211 6.213875 7.405628 5.111146 7.614444 5.415347 6.437535 8.674104 6.737660 2.170289 2.666486 1.094684 3.439596 2.181013 3.928898 3.425232 8.646547 4.866481 5.631351 7.291705 6.892500 9.043486 9.516275 8.665710 7.236858 0.000000 4.965464 2.390472 4.022555 4.261274 5.630896 3.690791 6.335750 4.703890 3.931698 6.606039 5.955677 2.175836 2.774313 3.442513 1.092827 3.931707 2.176263 3.423184 7.404491 4.756661 3.024349 4.202533 4.807426 6.449046 7.596256 6.825469 6.817504 4.335289 0.000000 2.918882 5.826405 4.965106 8.126092 9.450703 7.133017 9.822604 7.619552 8.025364 10.623999 9.004081 3.451698 4.674611 2.182720 3.932291 1.093432 3.454590 2.179140 10.893689 7.081217 7.034184 8.712321 8.513858 10.814000 11.559383 10.594500 9.551928 2.529862 5.025085 0.000000 2.915837 4.814142 5.856827 6.739120 8.123092 6.184370 8.857382 7.122446 6.185240 9.002158 8.425428 3.450029 4.730918 3.927836 2.183174 3.454038 1.093531 2.177791 9.925724 6.998823 5.174555 6.340331 6.922911 8.746249 10.025528 9.138947 9.229704 5.022388 2.522037 4.349773 0.000000 1.1155412 0.1399023 0.1289974 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8185 LenP2D= 26473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.78D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1188.50219652736 -1188.51110531106 -0.008908783701 -1188.71417697556 -0.203071664498 -1188.12561969138 0.588557284176 -1188.81339134005 -0.687771648667 -1188.86531191906 -0.051920579018 -1188.86859049716 -0.003278578091 -1188.86871654485 -0.000126047693 -1188.86873912900 -0.000022584151 -1188.86874191993 -0.000002790933 -1188.86883505621 -0.000093136275 -1188.86883523601 -0.000000179802 -1188.86883514576 0.000000090249 -1188.86883540729 -0.000000261526 -1188.86883542733 -0.000000020042 -1188.86883542839 -0.000000001058 -1188.86883542844 -0.000000000052 -1188.86883542847 -0.000000000028 -1188.86883543 18 1.184930314428e+03 -5.380991484627e+03 1.712230439471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36967628e-01 -7.31006090e-01 1.60404663e-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 29 30 31 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042313270 -0.015699996 0.004518150 0.000463653 -0.011345817 0.005938524 -0.008360106 0.065316382 -0.028940849 0.000014419 0.006872573 0.001437575 -0.005739218 0.000960406 0.000056356 -0.000722605 -0.005975558 -0.000440787 -0.005649722 -0.000179199 0.000071293 0.003087851 0.010611127 0.003114547 0.009124588 -0.008015370 -0.002824409 -0.005448480 -0.008204353 -0.001621538 -0.003178244 0.010123004 0.002092746 -0.006811468 0.008719658 -0.003525864 0.018505980 -0.051773348 0.021505142 -0.000278839 0.008184086 -0.004129507 -0.006911841 -0.008362158 0.005175770 0.002572033 0.006621795 -0.004484084 -0.003389460 -0.005589803 0.004114850 -0.019463457 0.007436754 -0.002306419 -0.005086254 -0.000470575 -0.000003122 -0.000704517 0.000084381 0.000875373 -0.000621544 0.000790809 0.000360567 -0.002129296 -0.004820967 0.002632038 -0.003012365 -0.003039533 -0.003093213 0.001053813 -0.004798839 0.001728194 -0.002775897 0.002914915 0.000734146 0.000670111 -0.003509383 -0.003891931 -0.001365405 0.003553001 0.000817637 -0.001077846 -0.000209145 0.000389165 0.001459821 0.001201605 -0.000744595 0.002209866 0.000343570 -0.000596532 0.001251161 -0.001740024 0.001040778 0.065316382 0.011669171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1188.88105067107 -1188.88134238408 -0.000291713018 -1188.88134183041 0.000000553672 -1188.88134295081 -0.000001120402 -1188.88148064920 -0.000137698391 -1188.88148030841 0.000000340792 -1188.88148085387 -0.000000545453 -1188.88148095453 -0.000000100665 -1188.88148102540 -0.000000070869 -1188.88148102665 -0.000000001256 -1188.88148102678 -0.000000000121 -1188.88148102679 -0.000000000014 -1188.88148103 12 1.183933843177e+03 -5.335149597075e+03 1.689921473797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715798 -18.819095 -18.769484 -10.042098 -9.986330 -9.968570 -9.943495 -9.936525 -9.936197 -9.935820 -9.934590 -9.921471 -9.919196 -9.908437 -9.908114 -9.904253 -9.896564 -9.895191 -9.194814 -7.020554 -7.006982 -7.006376 -1.018277 -0.947011 -0.826294 -0.788494 -0.778693 -0.713701 -0.710066 -0.706217 -0.688797 -0.640039 -0.617364 -0.601497 -0.579764 -0.556668 -0.530763 -0.513093 -0.486412 -0.449293 -0.442470 -0.440978 -0.432440 -0.418238 -0.409424 -0.402545 -0.399900 -0.389904 -0.382276 -0.366216 -0.364097 -0.358517 -0.355146 -0.350052 -0.346038 -0.342441 -0.332240 -0.316881 -0.307605 -0.301214 -0.299356 -0.280410 -0.278380 -0.254967 -0.241390 -0.237970 -0.216174 -0.213513 -0.100603 -0.064267 -0.037564 -0.034954 -0.025087 -0.009356 0.054407 0.086015 0.088241 0.092101 0.097364 0.103756 0.114334 0.128699 0.133786 0.137048 0.137214 0.141601 0.144669 0.149824 0.160531 0.161695 0.170086 0.173872 0.190553 0.196730 0.202613 0.214099 0.217546 0.230647 0.239162 0.247391 0.256598 0.262504 0.265867 0.279176 0.289894 0.290905 0.300180 0.308398 0.312740 0.315210 0.320413 0.336270 0.338837 0.341560 0.351469 0.359677 0.363189 0.367370 0.375916 0.376343 0.382477 0.383591 0.385369 0.392629 0.396001 0.401994 0.410744 0.414511 0.422524 0.426203 0.434660 0.437752 0.447552 0.466387 0.475064 0.496378 0.503911 0.508943 0.514175 0.541858 0.543833 0.554840 0.599184 0.606243 0.614133 0.619586 0.626291 0.639550 0.650285 0.676927 0.677138 0.705933 0.726397 0.731024 0.742868 0.754509 0.768868 0.798941 0.828481 0.850838 0.870402 0.894187 0.903110 0.910688 0.926192 0.935684 0.954715 0.960288 0.986523 0.988625 1.006436 1.014243 1.028672 1.039324 1.073268 1.085887 1.134920 1.151060 1.162528 1.169561 1.178203 1.199867 1.206022 1.227604 1.252828 1.292435 1.336530 1.369176 1.448834 1.455646 1.683004 1.759875 5.862247 5.894193 5.896942 8.795030 22.246293 22.300973 22.449855 22.543000 22.546479 22.551805 22.579751 22.614377 22.636681 22.644028 22.665467 22.678042 22.702630 22.752096 22.797810 41.523586 41.553467 217.696729 137.016876 29.115047 29.116692 15.956619 15.956663 15.956132 15.953659 15.954471 15.954660 15.954582 15.954549 15.954700 15.955644 15.954636 15.955328 15.954896 15.955894 15.955815 21.398083 20.479060 20.497399 20.497739 2.499097 2.797576 1.869371 1.638379 2.151050 1.738028 1.602792 1.672314 1.812226 1.606857 1.546117 1.748519 1.523859 1.686983 1.482005 1.371843 1.544279 1.715390 1.253411 1.344107 1.570460 1.456272 1.794983 1.334183 1.625535 0.961384 1.457534 1.278525 1.257693 1.284319 1.418366 1.186188 1.533161 1.528964 1.434533 1.431058 1.500094 1.681633 1.680574 2.380801 2.041884 1.166294 2.298907 1.863276 1.254477 1.492476 1.854176 1.401066 1.432942 1.564396 2.674436 2.005941 2.133226 1.718701 1.401718 1.616387 1.508273 1.382353 1.257443 1.214831 1.195123 1.269423 1.410962 1.161362 1.163180 1.242712 1.425325 1.303143 1.363434 1.221684 1.175785 1.533593 1.058681 1.780314 1.100918 1.341137 1.265755 1.290403 1.385370 1.871256 1.517249 1.780748 1.314769 1.393820 1.377517 1.479797 1.481860 1.461248 1.623676 1.929188 1.979452 1.858216 1.652693 1.662030 1.838333 1.794351 1.570220 1.749703 1.595920 1.954063 1.741974 1.675333 1.838985 2.273464 1.776987 2.068425 2.087521 1.861635 2.219588 2.366742 1.558909 1.662678 1.933111 1.866849 2.702283 2.296659 2.157489 1.848217 2.139983 2.440238 3.208561 2.375679 2.762438 2.418642 2.678355 2.384146 2.305032 2.437526 3.127450 2.577149 2.638056 2.584009 2.509452 2.634043 2.417793 2.578981 2.540060 2.794423 2.980426 2.803691 2.714833 2.957515 2.845150 2.927332 2.945744 2.997758 2.952051 2.920157 2.987568 2.627023 3.034328 2.968185 2.951243 3.320507 2.779872 2.670507 2.599989 2.724421 2.802721 2.983610 2.603223 2.853889 2.727195 3.003725 2.840334 2.686232 2.995239 2.882078 5.114725 5.465125 16.518717 16.514609 16.580659 34.860531 57.409575 57.409629 57.407776 57.407302 57.407248 57.401874 57.410278 57.396148 57.391159 57.401351 57.389066 57.396992 57.394158 57.382304 57.384982 105.847631 105.839478 561.920563 1.183933843177D+03 PT2538.700S 2018-02-19T09:19:22.000+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 29 30 31 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.003836 -0.331656 -0.190509 0.107419 0.409693 0.281609 -0.467614 -0.349508 -0.818708 -0.822317 -0.223110 0.234675 0.140475 -0.333994 -0.313695 -0.212859 -0.206963 -0.142603 0.238235 0.281575 0.262929 0.231427 0.229740 0.225887 0.233657 0.229407 0.231501 0.272468 0.276315 0.262068 0.260620 0.00000 -9.96857 -9.94350 -9.93653 -9.93620 -9.93582 -9.93459 -9.92147 -9.91920 -9.90844 -9.90811 -9.90425 -9.89656 -9.89519 -9.19481 -7.02055 -7.00698 -7.00638 -1.01828 -0.94701 -0.82629 -0.78849 -0.77869 -0.71370 -0.71007 -0.70622 -0.68880 -0.64004 -0.61736 -0.60150 -0.57976 -0.55667 -0.53076 -0.51309 -0.48641 -0.44929 -0.44247 -0.44098 -0.43244 -0.41824 -0.40942 -0.40255 -0.39990 -0.38990 -0.38228 -0.36622 -0.36410 -0.35852 -0.35515 -0.35005 -0.34604 -0.34244 -0.33224 -0.31688 -0.30761 -0.30121 -0.29936 -0.28041 -0.27838 -0.25497 -0.24139 -0.23797 -0.21617 -0.21351 -0.10060 -0.06427 -0.03756 -0.03495 -0.02509 -0.00936 0.05441 0.08601 0.08824 0.09210 0.09736 0.10376 0.11433 0.12870 0.13379 0.13705 0.13721 0.14160 0.14467 0.14982 0.16053 0.16169 0.17009 0.17387 0.19055 0.19673 0.20261 0.21410 0.21755 0.23065 0.23916 0.24739 0.25660 0.26250 0.26587 0.27918 0.28989 0.29090 0.30018 0.30840 0.31274 0.31521 0.32041 0.33627 0.33884 0.34156 0.35147 0.35968 0.36319 0.36737 0.37592 0.37634 0.38248 0.38359 0.38537 0.39263 0.39600 0.40199 0.41074 0.41451 0.42252 0.42620 0.43466 0.43775 0.44755 0.46639 0.47506 0.49638 0.50391 0.50894 0.51417 0.54186 0.54383 0.55484 0.59918 0.60624 0.61413 0.61959 0.62629 0.63955 0.65028 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0.40094 0.43769 0.54769 0.38541 -0.59905 -0.15124 1.07323 -1.38082 -0.13544 -2.08110 0.44950 -0.31459 -0.13098 -0.69601 0.50578 -0.01187 -0.06419 1.78321 -0.30976 0.74894 -1.90381 -0.70297 -1.53251 -1.31371 0.10390 2.64489 0.37307 0.11341 0.04153 -0.00084 -0.09292 0.03105 -0.23464 -0.04709 -0.00080 0.06073 0.05384 0.14039 0.03694 -0.00769 0.00798 0.02789 0.00714 0.00402 -0.00297 -0.00484 0.09351 0.00038 0.02163 -0.01209 -0.04790 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97466 1.01029 1.08956 0.92820 1.78381 1.80141 1.80224 0.22870 0.22752 0.22764 0.68314 0.90507 0.91375 0.59603 0.93782 0.96326 1.13232 0.85935 0.94128 0.90943 1.00264 1.21369 1.22296 0.21187 0.40065 0.44560 1.13254 0.85913 0.97718 0.85778 1.29609 1.04786 1.03058 0.41036 0.27082 0.33010 1.17437 0.81388 0.75128 0.44199 0.91193 0.88810 0.78814 -0.08271 -0.00652 0.19775 1.17441 0.81395 0.75619 0.39844 0.90093 0.90061 0.77327 -0.20731 -0.08783 0.18817 1.17444 0.81389 0.77013 0.34007 0.71890 0.95723 0.85404 -0.06538 -0.03514 0.18948 1.17439 0.81406 0.75217 0.54928 0.93509 0.90029 0.77835 0.20782 0.09251 0.24260 1.17435 0.81408 0.75295 0.52921 0.93312 0.91129 0.78410 0.07979 0.13476 0.23459 1.17417 0.81430 0.72125 0.73229 0.93973 0.87899 0.91749 0.23566 0.17659 0.21425 1.17419 0.81430 0.72256 0.73590 0.90724 0.90386 0.92037 0.20978 0.19418 0.22674 1.17440 0.81414 0.75470 0.52586 0.91188 0.92540 0.77121 -0.01941 0.12189 0.23693 1.17433 0.81393 0.75279 0.47237 0.88864 0.88081 0.84531 -0.07245 -0.06826 0.07025 1.17462 0.81386 0.80389 0.24554 0.88154 0.80415 0.76009 0.10931 0.11884 0.15404 1.17441 0.81401 0.75677 0.55784 0.91169 0.88080 0.81062 0.02488 0.18973 0.20232 1.17441 0.81398 0.75631 0.56672 0.93896 0.85888 0.80447 0.08744 0.13769 0.18154 1.17437 0.81409 0.75315 0.52872 0.94001 0.85923 0.82010 0.09288 0.07357 0.15508 1.17438 0.81408 0.75340 0.51910 0.90372 0.88437 0.83046 -0.05651 0.18052 0.19654 1.17454 0.81397 0.75652 0.63224 0.77313 0.89148 0.85723 -0.03577 0.07686 0.15705 0.51662 0.25006 0.51221 0.22285 0.50923 0.23515 0.50748 0.26329 0.50797 0.26358 0.50800 0.26607 0.51172 0.25812 0.50776 0.26331 0.51549 0.25493 0.50899 0.21483 0.51062 0.21331 0.51065 0.22694 0.51074 0.22894 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 29 30 31 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.040962 -0.339801 -0.212435 0.121797 0.389173 0.282345 -0.446552 -0.348235 -0.804750 -0.809119 -0.217009 0.242285 0.134135 -0.323077 -0.320414 -0.211197 -0.200047 -0.097245 0.233315 0.264939 0.255627 0.229228 0.228442 0.225925 0.230156 0.228927 0.229573 0.276174 0.276077 0.262410 0.260315 0.00000 -5.64318747e-01 -6.87192721e-01 2.63606718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4344 -1.7467 0.6700 2.3574 -105.6452 -106.5801 -114.3798 5.6360 -2.0231 1.4587 3.2232 2.2882 -5.5114 5.6360 -2.0231 1.4587 -231.9157 14.4135 -6.0606 -47.6385 25.9273 -19.0997 -28.4711 -0.6034 11.0441 -23.2071 -9146.3707 -1112.1701 -338.2779 168.3701 -202.3372 21.5359 40.1080 -92.3818 29.8983 -1615.1070 -1614.7341 -236.9349 -19.7779 -49.9165 23.0272 0 -1188.881481 9.554E-9 3.729E-5 2.39637,1.701252,-4.0976219,4.1902507,-1.5041484,1.0844808 C01 [X(C15H13Cl1O2)] -0.5643187 -0.6871927 0.2636067 @ 0.000012736 0.000002708 0.000001023 -0.000151268 -0.000093018 0.000024090 -0.000013124 -0.000074843 0.000041944 -0.000043628 -0.000002737 0.000018554 0.000023287 -0.000008177 -0.000000263 0.000103013 0.000029769 0.000005545 -0.000007498 -0.000007696 0.000006283 -0.000024338 -0.000003197 -0.000006302 0.000012170 -0.000030794 0.000017706 -0.000000896 -0.000013517 0.000001809 0.000009443 -0.000012826 -0.000018085 -0.000074750 0.000007264 -0.000001335 0.000156241 0.000160932 -0.000081082 0.000011372 -0.000015233 -0.000003856 0.000019655 0.000004700 0.000001686 0.000028333 0.000003585 -0.000000835 0.000024116 -0.000007756 0.000009816 -0.000071199 0.000028193 -0.000005965 0.000002144 -0.000001437 -0.000000528 -0.000000629 0.000002577 -0.000008037 -0.000003070 0.000002117 0.000014060 -0.000014844 0.000005090 -0.000012095 0.000011573 0.000007462 -0.000010338 0.000002638 0.000001392 0.000003677 0.000000781 -0.000004070 0.000005572 0.000005658 0.000002496 0.000004036 -0.000001252 -0.000001203 -0.000004239 -0.000002101 0.000004109 -0.000003424 -0.000004379 0.000002758 0.000001278 -0.000006789 0.000000310 -0.000001532 -0.000003392 0.000011042 0.000000837 247.6122999999999 AuxInfo=1/0/N:10,9,11,7,8,14,15,16,17,5,4,12,18,6,13,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s6;s4;s5;s7s8;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000260770 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.6122999999999 0 1 AuxInfo=1/0/N:10,9,11,7,8,14,15,16,17,5,4,12,18,6,13,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s6;s4;s5;s7s8;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18665.inp" -scrdir="/scratch/" chk=000260770-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260770 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000044 0.088684 0.026562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.558368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.4127797594 214 496 214 68 68 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 31 31 31 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 0 0 0 247.6122999999999 AuxInfo=1/0/N:10,9,11,7,8,14,15,16,17,5,4,12,18,6,13,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s6;s4;s5;s7s8;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780017 0.000000 6.884087 2.353781 0.000000 8.982426 2.423968 4.055335 0.000000 10.393396 3.727379 5.055099 1.428894 0.000000 8.215420 1.436951 2.870235 1.416646 2.435138 0.000000 10.997802 4.221551 5.116968 2.459217 1.416016 2.787454 0.000000 8.966114 2.471956 2.997591 2.485036 2.851050 1.410369 2.444252 0.000000 8.535403 2.844827 4.703381 1.516669 2.563167 2.558268 3.856163 3.871634 0.000000 11.390032 4.977827 6.410811 2.555085 1.518088 3.835842 2.543669 4.369032 2.972045 0.000000 10.361483 3.744527 4.245083 2.853656 2.463957 2.421582 1.412796 1.408717 4.370264 3.850337 0.000000 4.623680 2.388626 2.438128 4.737603 6.075363 3.754468 6.515818 4.439941 4.772291 7.271961 5.831078 0.000000 6.114052 1.413264 1.250455 3.617621 4.841696 2.486279 5.150673 3.061541 4.016167 6.139107 4.428763 1.491346 0.000000 4.098252 3.697490 2.886344 5.997310 7.292814 4.961295 7.640047 5.463868 6.050094 8.511456 6.846691 1.419540 2.492663 0.000000 4.100388 2.754546 3.711392 4.930634 6.323831 4.180055 6.940498 5.070430 4.671437 7.378625 6.416395 1.419363 2.551740 2.455338 0.000000 2.790123 4.843550 4.294272 7.158891 8.508489 6.197410 8.934241 6.771799 7.029081 9.665237 8.170017 2.455581 3.798006 1.408608 2.838940 0.000000 2.789297 4.164295 4.889815 6.287954 7.690313 5.588376 8.341202 6.456801 5.878538 8.679708 7.811223 2.453688 3.836661 2.834404 1.410032 2.468310 0.000000 1.819624 5.002369 5.096567 7.257235 8.656818 6.432715 9.217495 7.170134 6.931808 9.715691 8.566807 2.804057 4.294546 2.423606 2.426853 1.410371 1.409980 0.000000 12.092531 5.317318 6.123428 3.448538 2.171995 3.883522 1.096068 3.434949 4.732700 2.735629 2.175422 7.606850 6.227939 8.712085 8.031070 10.018065 9.429243 10.312921 0.000000 8.592483 2.711156 2.616475 3.467174 3.943180 2.177990 3.441556 1.092258 4.736098 5.461210 2.183749 4.156924 2.860013 5.004013 4.937983 6.306800 6.253885 6.817104 4.346779 0.000000 7.460770 2.357820 4.240321 2.174131 3.477350 2.662722 4.632712 4.072066 1.100097 4.060233 4.873388 3.881608 3.380568 5.143916 3.691682 6.030668 4.845131 5.881386 5.600732 4.741951 0.000000 8.909217 3.547669 5.635038 2.176414 2.905225 3.270996 4.230800 4.505914 1.107194 2.979106 4.882527 5.455436 4.837608 6.798089 5.102930 7.674315 6.214689 7.399778 4.998587 5.392113 1.786650 0.000000 9.125808 3.674194 5.177516 2.175317 2.857002 3.312972 4.198558 4.538223 1.106384 2.879559 4.882967 5.431560 4.652447 6.592271 5.437494 7.575252 6.590400 7.551226 4.949497 5.436660 1.787798 1.776415 0.000000 11.295047 5.172193 6.916414 2.872122 2.184755 4.202271 3.294129 4.892482 2.917286 1.106901 4.515762 7.435409 6.456330 8.750747 7.329001 9.806908 8.556175 9.697219 3.525517 5.964901 3.991651 2.513368 2.967882 0.000000 12.410267 5.867605 7.149451 3.472545 2.173363 4.608383 2.633093 4.866167 4.064063 1.102945 4.044363 8.200392 6.991082 9.418070 8.365068 10.615838 9.689687 10.713266 2.358734 5.940122 5.144594 4.035923 3.949785 1.786235 0.000000 11.414882 5.226441 6.498248 2.889215 2.183747 4.213137 3.275753 4.890809 2.955794 1.107183 4.501012 7.368875 6.272293 8.535837 7.523822 9.672882 8.789007 9.761984 3.496303 5.960747 4.000709 3.134578 2.453407 1.775547 1.785238 0.000000 11.045547 4.636271 4.793389 3.948656 3.453836 3.417546 2.180181 2.170740 5.465272 4.723086 1.095009 6.542464 5.145251 7.445771 7.211871 8.779798 8.581388 9.259256 2.507532 2.516115 5.948368 5.957533 5.957475 5.417863 4.721960 5.396652 0.000000 4.970925 4.047499 2.548211 6.213875 7.405628 5.111146 7.614445 5.415348 6.437535 8.674104 6.737660 2.170290 2.666486 1.094684 3.439596 2.181012 3.928899 3.425232 8.646547 4.866481 5.631351 7.291705 6.892500 9.043485 9.516275 8.665710 7.236858 0.000000 4.965464 2.390472 4.022556 4.261275 5.630897 3.690792 6.335751 4.703891 3.931698 6.606040 5.955677 2.175836 2.774314 3.442513 1.092827 3.931706 2.176262 3.423183 7.404492 4.756661 3.024349 4.202533 4.807426 6.449046 7.596257 6.825469 6.817505 4.335290 0.000000 2.918882 5.826405 4.965106 8.126093 9.450703 7.133018 9.822605 7.619553 8.025364 10.623999 9.004082 3.451698 4.674612 2.182721 3.932291 1.093432 3.454590 2.179141 10.893689 7.081217 7.034184 8.712321 8.513858 10.814000 11.559383 10.594500 9.551928 2.529862 5.025085 0.000000 2.915837 4.814142 5.856827 6.739121 8.123093 6.184371 8.857382 7.122446 6.185240 9.002159 8.425429 3.450029 4.730918 3.927836 2.183173 3.454038 1.093531 2.177791 9.925724 6.998822 5.174555 6.340331 6.922911 8.746249 10.025528 9.138947 9.229704 5.022388 2.522037 4.349773 0.000000 C15H13ClO2 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 0 0 0 247.6122999999999 AuxInfo=1/0/N:10,9,11,7,8,14,15,16,17,5,4,12,18,6,13,1,3,2/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31ClOO1C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s6;s4;s5;s7s8;;s2s3s12;s12;s12;s14;s15;s1s16s17;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1155413 0.1399023 0.1289974 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8185 LenP2D= 26473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.78D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1188.53116860746 -1188.47313127037 0.058037337088 -1188.67659388027 -0.203462609893 -1188.26982673779 0.406767142475 -1188.85252900332 -0.582702265529 -1188.87614618623 -0.023617182910 -1188.88114699433 -0.005000808094 -1188.88134561463 -0.000198620303 -1188.88136353315 -0.000017918522 -1188.88136649212 -0.000002958973 -1188.88146146755 -0.000094975424 -1188.88146156209 -0.000000094538 -1188.88146159023 -0.000000028140 -1188.88146180124 -0.000000211018 -1188.88146183513 -0.000000033888 -1188.88146183623 -0.000000001099 -1188.88146183637 -0.000000000139 -1188.88146183630 0.000000000065 -1188.88146183636 -0.000000000053 -1188.88146184 19 1.183934007297e+03 -5.335150033352e+03 1.689921784459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604927. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.69D+02 1.29D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.21D+02 2.88D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 6.99D-01 1.30D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 6.42D-04 4.20D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.73D-07 3.45D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.63D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 6.82D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.164 8.079 167.517 2.774 -5.187 97.527 478.649 25.858 351.464 3.769 -30.111 173.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.400S 2018-02-19T09:27:43.000+01:00 -100.71579 -18.81910 -18.76949 -10.04209 -9.98633 -9.96857 -9.94349 -9.93652 -9.93619 -9.93581 -9.93458 -9.92146 -9.91919 -9.90843 -9.90811 -9.90425 -9.89656 -9.89519 -9.19481 -7.02055 -7.00698 -7.00637 -1.01828 -0.94701 -0.82629 -0.78849 -0.77869 -0.71370 -0.71006 -0.70621 -0.68879 -0.64004 -0.61736 -0.60149 -0.57976 -0.55667 -0.53076 -0.51309 -0.48641 -0.44929 -0.44247 -0.44098 -0.43244 -0.41824 -0.40942 -0.40254 -0.39990 -0.38990 -0.38227 -0.36621 -0.36409 -0.35852 -0.35514 -0.35005 -0.34604 -0.34244 -0.33224 -0.31688 -0.30760 -0.30121 -0.29935 -0.28041 -0.27838 -0.25496 -0.24139 -0.23797 -0.21617 -0.21351 -0.10060 -0.06426 -0.03756 -0.03495 -0.02508 -0.00935 0.05441 0.08602 0.08824 0.09211 0.09737 0.10376 0.11433 0.12871 0.13378 0.13705 0.13723 0.14160 0.14467 0.14983 0.16054 0.16171 0.17010 0.17387 0.19057 0.19672 0.20264 0.21411 0.21756 0.23065 0.23917 0.24741 0.25663 0.26253 0.26590 0.27918 0.28990 0.29090 0.30019 0.30840 0.31275 0.31523 0.32043 0.33628 0.33885 0.34157 0.35147 0.35969 0.36320 0.36738 0.37594 0.37636 0.38248 0.38359 0.38536 0.39265 0.39603 0.40201 0.41077 0.41455 0.42252 0.42620 0.43468 0.43776 0.44758 0.46638 0.47508 0.49636 0.50391 0.50895 0.51416 0.54189 0.54381 0.55485 0.59918 0.60624 0.61414 0.61955 0.62629 0.63954 0.65031 0.67691 0.67713 0.70593 0.72639 0.73102 0.74287 0.75451 0.76887 0.79893 0.82848 0.85085 0.87041 0.89419 0.90314 0.91070 0.92619 0.93569 0.95473 0.96031 0.98653 0.98863 1.00645 1.01424 1.02865 1.03937 1.07329 1.08590 1.13492 1.15105 1.16252 1.16956 1.17819 1.19990 1.20602 1.22762 1.25284 1.29247 1.33655 1.36918 1.44884 1.45565 1.68300 1.75987 5.86224 5.89419 5.89694 8.79503 22.24630 22.30098 22.44986 22.54300 22.54649 22.55181 22.57975 22.61438 22.63669 22.64403 22.66547 22.67805 22.70263 22.75210 22.79781 41.52358 41.55346 217.69673 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 29 30 31 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.040942 -0.339805 -0.212477 0.121925 0.389169 0.282224 -0.446559 -0.348226 -0.804798 -0.809127 -0.217017 0.242344 0.134273 -0.322997 -0.320536 -0.211167 -0.200005 -0.097329 0.233322 0.264911 0.255652 0.229249 0.228421 0.225923 0.230160 0.228917 0.229566 0.276138 0.276108 0.262393 0.260292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C C C C C C C C -0.040942 -0.339805 -0.212477 0.121925 0.389169 0.282224 -0.213237 -0.083315 -0.091476 -0.124127 0.012549 0.242344 0.134273 -0.046859 -0.044428 0.051226 0.060287 -0.097329 0.00000 -5.50736992e-01 7.14767373e-01 -2.14351059e-01 2.94163821e+02 8.07870537e+00 1.67516827e+02 2.77378729e+00 -5.18671691e+00 9.75268756e+01 -8.3087 -3.6533 -0.0013 0.0014 0.0021 2.9935 15.8382 28.4630 49.2136 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 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|A|A|A|A|A|A|A|A|A 15.4876 28.3568 49.2022 72.5914 83.2016 91.0768 123.3663 151.0184 168.8472 206.3138 237.8450 254.6694 278.7179 301.2506 302.7093 317.5862 393.1107 409.6170 458.2757 473.4639 498.4853 506.7995 509.8174 546.2943 567.6110 622.3362 660.1136 662.8599 706.7881 725.5462 738.9146 767.7178 798.3901 813.6374 839.0130 851.0324 879.7482 895.4619 969.6130 979.1926 987.4571 987.5941 995.3651 1024.3349 1026.7385 1053.0406 1057.7153 1071.0538 1091.6945 1108.9419 1170.1390 1178.7025 1189.2700 1225.9056 1238.1117 1264.0746 1290.8590 1374.1877 1376.6603 1391.2956 1397.1856 1403.4104 1434.8781 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