Gaussian 09 GINC-KIMIK2026 CBGUSER 000211793 EM64L-G09RevD.01 19-Nov-2017 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 288.61140959999983 0 1 AuxInfo=1/0/N:19,20,14,12,13,17,18,9,7,8,10,16,11,15,1,2,3,4,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:30ClFFFN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s5;s7s8;;s5s6s10;s7;s8;s12s13;s2s3s4s7;s1s10;s10;s16;s17;s18s19;s9;s12;s13;s14;s17;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19315.inp" -scrdir="/scratch/" chk=000211793.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 000211793 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 35 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 3 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 16 17 17 18 18 19 19 20 16 15 15 15 8 11 11 29 30 9 12 15 9 13 21 11 16 17 14 22 14 23 24 18 19 25 20 26 20 27 28 1.7259 1.3433 1.3441 1.3466 1.42 1.3038 1.4099 1.0107 1.0099 1.4004 1.3976 1.5075 1.4077 1.4118 1.0902 1.4935 1.4018 1.4022 1.4018 1.0898 1.3921 1.0904 1.0909 1.3948 1.3986 1.0925 1.3993 1.0904 1.3987 1.0902 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 11 29 9 9 12 5 5 9 7 7 8 11 11 16 5 5 6 7 7 14 8 8 14 12 12 13 2 2 2 3 3 4 1 1 10 10 10 19 16 16 20 17 17 20 18 18 19 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 29 30 30 12 15 15 9 13 13 8 21 21 16 17 17 6 10 10 14 22 22 14 23 23 13 24 24 3 4 7 4 7 7 10 18 18 19 25 25 20 26 26 20 27 27 19 28 28 125.2703 118.6019 118.9228 113.6916 120.9014 118.0432 121.0554 121.5475 118.1221 120.0771 119.2761 120.8915 119.8076 121.0167 120.1722 118.7972 126.8168 117.6319 115.25 119.3734 121.3921 119.234 119.5825 119.5461 120.8674 120.7879 119.4181 119.794 103.4904 103.2694 116.5466 103.6859 114.3594 113.9272 119.2608 118.972 121.767 119.9904 119.4829 120.5232 118.7674 120.5086 120.7232 120.3605 119.6888 119.9494 120.3141 119.6419 120.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 29 29 30 30 12 12 15 15 9 9 15 15 9 9 9 12 12 12 5 5 13 13 5 5 9 9 16 16 17 17 11 11 17 17 11 11 16 16 7 7 22 22 8 8 23 23 1 1 10 10 10 10 25 25 16 16 26 26 17 17 27 27 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 13 6 10 5 10 5 10 8 21 8 21 14 22 14 22 2 3 4 2 3 4 7 21 7 21 14 23 14 23 5 6 5 6 1 18 1 18 19 25 19 25 13 24 13 24 12 24 12 24 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 28 -64.1982 121.5821 -9.6328 177.0025 21.5047 -164.9942 167.0087 -19.4903 0.1745 -178.0106 -179.7418 2.0731 0.1963 179.933 -179.8899 -0.1532 177.1343 -62.0379 56.9768 -2.7819 118.0459 -122.9394 -174.4781 3.727 -0.3696 177.8355 174.5011 -4.7792 0.1933 -179.0871 -118.688 67.1823 59.9374 -114.1923 -0.7331 179.1339 -179.3771 0.49 -179.3572 -0.0299 -0.7015 178.6258 -0.3777 179.5603 179.8799 -0.1821 0.1834 -179.7544 179.454 -0.4838 179.8475 0.1805 -0.02 -179.687 0.4549 -179.9623 -178.8653 0.7175 -0.2401 -179.9707 179.4261 -0.3044 0.024 179.7534 -179.5578 0.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53750 LenC2= 8760 LenP2D= 28086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.22D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00647 0.00982 0.01538 0.01589 0.01634 0.01761 0.01915 0.01988 0.02051 0.02065 0.02080 0.02089 0.02095 0.02101 0.02103 0.02106 0.02116 0.02117 0.02126 0.02137 0.02143 0.02333 0.03644 0.03704 0.10223 0.10570 0.15559 0.15783 0.15894 0.15998 0.16001 0.16002 0.16007 0.16014 0.16059 0.16184 0.20790 0.21487 0.22030 0.22414 0.22864 0.23706 0.23896 0.24880 0.24996 0.25002 0.25024 0.25093 0.25464 0.27110 0.29913 0.32395 0.34296 0.34705 0.34732 0.34762 0.34773 0.34781 0.34794 0.34846 0.35200 0.36507 0.40360 0.41160 0.41531 0.42118 0.42649 0.44142 0.44528 0.45009 0.45248 0.45412 0.45604 0.45780 0.45920 0.46369 0.46821 0.48626 0.53399 0.54261 0.56210 0.66219 0.89293 RFO step: Lambda=-7.70351799D-07. 1 2 3 0.00174371 0.00000130 0.00000000 0.00000071 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.49773 2.66799 2.69008 2.69844 2.66171 2.50073 2.61032 1.92683 1.92451 2.67211 2.66889 2.83683 2.69320 2.69786 2.07062 2.85393 2.68457 2.69748 2.67275 2.06568 2.65939 2.06840 2.06931 2.66534 2.65438 2.06702 2.66329 2.06629 2.67232 2.06840 2.06889 2.16689 2.07961 2.12683 2.07626 2.11857 2.05945 2.10516 2.14456 2.07114 2.06385 2.09629 2.09466 2.09142 2.24327 2.02032 2.01958 2.16255 2.03290 2.08629 2.06912 2.10144 2.11259 2.10974 2.06204 2.11138 2.10863 2.08660 2.08793 1.85454 1.85259 1.98075 1.83162 1.97123 1.96166 2.16046 1.98038 2.14212 2.13971 2.01836 2.12507 2.08983 2.08555 2.10780 2.09202 2.09036 2.10081 2.08308 2.08826 2.11184 -0.95396 2.28069 -0.13107 3.06871 0.03518 3.11690 -3.14011 -0.05839 -0.00336 -3.10127 3.13598 0.03806 0.01105 -3.13938 -3.12822 0.00453 3.10374 -1.06714 1.00124 -0.04009 2.07221 -2.14260 -3.06054 0.03745 -0.01165 3.08635 3.07204 -0.06228 0.01917 -3.11515 -2.92853 0.26856 0.20756 -2.87853 0.02323 3.14068 -3.11287 0.00458 3.14077 -0.01118 -0.00560 3.12564 -0.00351 3.13128 -3.13620 -0.00141 -0.01174 3.13665 3.12237 -0.01242 3.12100 -0.01725 0.00129 -3.13697 0.00074 -3.13952 -3.12987 0.01305 -0.00639 3.13895 3.13182 -0.00602 0.00542 -3.13998 -3.13752 0.00028 -0.00006 0.00002 -0.00003 -0.00009 0.00009 -0.00008 0.00007 0.00004 0.00015 0.00001 0.00010 -0.00003 -0.00007 -0.00008 -0.00001 -0.00007 -0.00015 0.00002 -0.00008 0.00001 0.00007 -0.00001 0.00000 -0.00008 0.00001 0.00001 0.00009 -0.00002 0.00000 0.00000 0.00000 -0.00023 0.00004 0.00000 -0.00005 -0.00006 0.00003 0.00003 -0.00009 0.00002 0.00007 0.00000 0.00003 -0.00003 -0.00025 0.00022 0.00003 0.00003 0.00011 -0.00014 0.00003 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00004 0.00005 -0.00003 0.00002 0.00003 -0.00026 0.00018 0.00009 -0.00007 0.00005 0.00002 -0.00007 0.00004 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 0.00002 0.00009 0.00006 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00003 0.00000 -0.00004 -0.00009 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00014 -0.00002 0.00007 0.00001 -0.00013 -0.00001 -0.00004 0.00005 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 0.00004 0.00002 0.00002 0.00006 0.00001 0.00000 -0.00008 -0.00006 -0.00003 0.00006 0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00015 0.00002 0.00013 0.00004 0.00003 -0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00007 0.00016 -0.00009 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00099 0.00082 -0.00024 0.00074 0.00122 0.00021 0.00026 -0.00075 0.00000 -0.00014 0.00002 -0.00011 -0.00005 0.00000 -0.00007 -0.00003 0.00010 0.00014 0.00008 0.00012 0.00016 0.00010 -0.00009 0.00005 0.00008 0.00021 0.00005 0.00013 -0.00011 -0.00003 0.00031 0.00124 0.00034 0.00127 -0.00005 0.00005 -0.00008 0.00002 0.00003 -0.00007 0.00006 -0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00006 0.00005 -0.00003 -0.00003 0.00001 0.00006 -0.00008 -0.00002 -0.00007 -0.00013 0.00004 -0.00003 0.00007 0.00012 0.00002 0.00007 0.00000 -0.00005 0.00006 0.00001 -0.00018 0.00039 0.00011 -0.00012 0.00019 -0.00005 0.00018 0.00004 0.00017 -0.00003 0.00017 -0.00030 -0.00006 -0.00026 -0.00002 0.00010 -0.00010 -0.00001 -0.00018 0.00000 0.00009 -0.00002 0.00000 -0.00011 0.00002 0.00000 0.00007 -0.00005 -0.00009 -0.00001 0.00000 -0.00063 0.00015 0.00009 -0.00018 -0.00018 0.00009 0.00009 -0.00053 0.00038 0.00021 -0.00001 0.00024 -0.00021 -0.00010 0.00015 -0.00006 -0.00009 0.00007 0.00011 0.00009 -0.00006 -0.00003 -0.00016 0.00033 -0.00017 0.00005 0.00005 -0.00011 -0.00023 -0.00013 0.00008 -0.00001 0.00012 0.00013 -0.00024 0.00006 0.00017 -0.00006 0.00012 -0.00006 -0.00012 0.00010 0.00002 0.00006 -0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00142 -0.00223 0.00286 0.00111 -0.00166 0.00013 0.00036 0.00216 0.00002 -0.00065 0.00000 -0.00067 -0.00043 -0.00002 -0.00042 0.00000 -0.00082 -0.00098 -0.00081 -0.00084 -0.00099 -0.00083 -0.00026 0.00042 0.00055 0.00123 0.00000 0.00023 -0.00073 -0.00049 -0.00072 -0.00238 -0.00179 -0.00345 -0.00038 -0.00094 0.00069 0.00013 0.00028 0.00108 -0.00065 0.00015 0.00026 0.00027 -0.00016 -0.00015 0.00033 0.00032 0.00009 0.00007 -0.00012 -0.00015 0.00039 0.00037 0.00066 0.00054 -0.00019 -0.00030 -0.00040 -0.00024 -0.00038 -0.00021 -0.00010 -0.00027 0.00001 -0.00016 -0.00020 0.00034 0.00009 -0.00012 0.00015 -0.00014 0.00014 0.00005 0.00017 -0.00001 0.00016 -0.00016 -0.00008 -0.00020 -0.00002 -0.00003 -0.00010 -0.00005 -0.00013 0.00000 0.00010 -0.00001 0.00000 -0.00008 0.00002 0.00004 0.00009 -0.00003 -0.00003 0.00000 0.00000 -0.00071 0.00009 0.00006 -0.00012 -0.00015 0.00007 0.00008 -0.00058 0.00043 0.00022 -0.00002 0.00025 -0.00020 -0.00025 0.00017 0.00007 -0.00005 0.00010 -0.00001 0.00010 -0.00005 -0.00004 -0.00016 0.00029 -0.00013 0.00003 0.00005 -0.00008 -0.00020 -0.00010 0.00008 -0.00004 0.00011 0.00012 -0.00031 0.00022 0.00008 -0.00012 0.00018 -0.00006 -0.00012 0.00008 0.00003 0.00005 -0.00002 -0.00002 0.00003 0.00001 -0.00003 -0.00044 -0.00141 0.00262 0.00186 -0.00045 0.00034 0.00061 0.00140 0.00002 -0.00078 0.00002 -0.00078 -0.00048 -0.00002 -0.00049 -0.00003 -0.00072 -0.00084 -0.00073 -0.00071 -0.00083 -0.00072 -0.00034 0.00047 0.00063 0.00145 0.00004 0.00036 -0.00084 -0.00052 -0.00041 -0.00114 -0.00145 -0.00217 -0.00043 -0.00089 0.00061 0.00014 0.00031 0.00101 -0.00060 0.00011 0.00028 0.00030 -0.00018 -0.00016 0.00039 0.00037 0.00006 0.00004 -0.00012 -0.00009 0.00031 0.00034 0.00059 0.00041 -0.00015 -0.00033 -0.00033 -0.00011 -0.00036 -0.00015 -0.00011 -0.00032 0.00007 -0.00015 3.49753 2.66833 2.69016 2.69832 2.66187 2.50059 2.61046 1.92688 1.92468 2.67210 2.66905 2.83667 2.69313 2.69766 2.07061 2.85390 2.68447 2.69744 2.67262 2.06568 2.65950 2.06838 2.06931 2.66527 2.65440 2.06706 2.66339 2.06626 2.67229 2.06839 2.06888 2.16618 2.07970 2.12689 2.07614 2.11842 2.05952 2.10525 2.14398 2.07157 2.06408 2.09627 2.09491 2.09121 2.24302 2.02049 2.01965 2.16250 2.03301 2.08627 2.06922 2.10139 2.11255 2.10958 2.06234 2.11125 2.10867 2.08665 2.08785 1.85434 1.85249 1.98082 1.83158 1.97134 1.96178 2.16015 1.98060 2.14220 2.13959 2.01854 2.12501 2.08971 2.08563 2.10783 2.09207 2.09033 2.10079 2.08311 2.08826 2.11181 -0.95440 2.27929 -0.12845 3.07057 0.03473 3.11725 -3.13950 -0.05699 -0.00334 -3.10206 3.13600 0.03728 0.01057 -3.13940 -3.12871 0.00450 3.10303 -1.06798 1.00051 -0.04080 2.07138 -2.14332 -3.06089 0.03792 -0.01102 3.08779 3.07208 -0.06191 0.01833 -3.11567 -2.92894 0.26743 0.20612 -2.88070 0.02280 3.13978 -3.11226 0.00472 3.14107 -0.01017 -0.00619 3.12575 -0.00323 3.13158 -3.13639 -0.00157 -0.01136 3.13702 3.12243 -0.01238 3.12089 -0.01734 0.00160 -3.13663 0.00133 -3.13911 -3.13003 0.01272 -0.00672 3.13883 3.13146 -0.00617 0.00531 -3.14030 -3.13745 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000060 0.008098 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.119290e-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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 16 17 17 18 18 19 19 20 16 15 15 15 8 11 11 29 30 9 12 15 9 13 21 11 16 17 14 22 14 23 24 18 19 25 20 26 20 27 28 1.8509 1.4118 1.4235 1.428 1.4085 1.3233 1.3813 1.0196 1.0184 1.414 1.4123 1.5012 1.4252 1.4276 1.0957 1.5102 1.4206 1.4274 1.4144 1.0931 1.4073 1.0945 1.095 1.4104 1.4046 1.0938 1.4094 1.0934 1.4141 1.0945 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 11 29 9 9 12 5 5 9 7 7 8 11 11 16 5 5 6 7 7 14 8 8 14 12 12 13 2 2 2 3 3 4 1 1 10 10 10 19 16 16 20 17 17 20 18 18 19 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 29 30 30 12 15 15 9 13 13 8 21 21 16 17 17 6 10 10 14 22 22 14 23 23 13 24 24 3 4 7 4 7 7 10 18 18 19 25 25 20 26 26 20 27 27 19 28 28 124.1538 119.153 121.8583 118.9611 121.3853 117.9976 120.617 122.8744 118.6678 118.2502 120.1085 120.015 119.8293 128.53 115.7559 115.7134 123.9051 116.4766 119.5354 118.5519 120.4039 121.0422 120.8789 118.1464 120.9733 120.8158 119.5534 119.6296 106.2573 106.1458 113.4885 104.944 112.9434 112.3947 123.7851 113.4675 122.7347 122.5962 115.6432 121.7578 119.7385 119.4931 120.7681 119.8639 119.7686 120.3675 119.3518 119.6483 120.9996 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-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 11 11 8 8 29 29 30 30 12 12 15 15 9 9 15 15 9 9 9 12 12 12 5 5 13 13 5 5 9 9 16 16 17 17 11 11 17 17 11 11 16 16 7 7 22 22 8 8 23 23 1 1 10 10 10 10 25 25 16 16 26 26 17 17 27 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 13 6 10 5 10 5 10 8 21 8 21 14 22 14 22 2 3 4 2 3 4 7 21 7 21 14 23 14 23 5 6 5 6 1 18 1 18 19 25 19 25 13 24 13 24 12 24 12 24 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 -54.6582 130.6742 -7.5096 175.8243 2.0155 178.5854 -179.9152 -3.3453 -0.1924 -177.6898 179.6782 2.1808 0.6333 -179.8732 -179.234 0.2595 177.8315 -61.1427 57.3666 -2.2968 118.729 -122.7617 -175.3562 2.1458 -0.6675 176.8346 176.0149 -3.5681 1.0983 -178.4848 -167.7926 15.3875 11.8925 -164.9274 1.331 179.9476 -178.3542 0.2623 179.9527 -0.6406 -0.3207 179.086 -0.2012 179.4093 -179.6913 -0.0807 -0.6728 179.717 178.8985 -0.7118 178.8204 -0.9886 0.0739 -179.7351 0.0425 -179.8813 -179.3285 0.7478 -0.3663 179.8484 179.4402 -0.3451 0.3103 -179.9074 -179.7664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.61140959999983 AuxInfo=1/0/N:19,20,14,12,13,17,18,9,7,8,10,16,11,15,1,2,3,4,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:30ClFFFN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s5;s7s8;;s5s6s10;s7;s8;s12s13;s2s3s4s7;s1s10;s10;s16;s17;s18s19;s9;s12;s13;s14;s17;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.948269 0.000000 6.538917 2.110297 0.000000 6.270959 2.109035 2.115743 0.000000 3.939521 6.126886 5.298258 5.290984 0.000000 3.170051 6.617688 5.995775 5.156941 2.427119 0.000000 6.160162 2.426290 2.398034 2.394244 3.733456 4.551095 0.000000 4.869349 4.848140 4.324062 4.286850 1.419975 2.975027 2.422926 0.000000 4.844839 3.686482 3.001235 2.956254 2.467680 3.364261 1.400389 1.407660 0.000000 2.703506 8.165144 7.107629 6.907843 2.395125 2.452447 5.889960 3.753746 4.516190 0.000000 3.023450 6.773061 5.910410 5.568165 1.303841 1.409871 4.488641 2.419603 3.150386 1.493457 0.000000 7.254952 2.829411 3.472125 3.499954 4.222902 5.265380 1.397620 2.806673 2.434076 6.542824 5.138802 0.000000 6.204410 5.066754 5.007214 4.998303 2.428824 3.987608 2.800010 1.411757 2.442635 4.713912 3.482471 2.429147 0.000000 7.262372 4.230695 4.654954 4.673515 3.703470 5.021860 2.416705 2.423091 2.804477 6.035624 4.720706 1.401828 1.392080 0.000000 6.614798 1.343269 1.344100 1.346587 4.960029 5.437731 1.507483 3.790922 2.493707 6.898985 5.543895 2.529742 4.307267 3.809377 0.000000 1.725927 8.708733 7.419731 7.252389 3.473479 3.133316 6.603264 4.747730 5.205891 1.401785 2.520503 7.457432 5.882321 7.137340 7.386448 0.000000 4.001034 9.129067 8.174427 8.054642 3.042536 3.492854 6.756499 4.414718 5.448754 1.402156 2.510260 7.184435 5.042918 6.430982 7.920365 2.413435 0.000000 2.693774 10.060344 8.688800 8.611920 4.680307 4.437193 7.949316 6.024697 6.549359 2.443189 3.810845 8.773709 7.080540 8.381392 8.732596 1.394799 2.811880 0.000000 4.502521 10.428114 9.344438 9.299810 4.361223 4.690750 8.076153 5.760266 6.742130 2.425417 3.794116 8.540390 6.392956 7.783425 9.190155 2.776604 1.398609 2.426970 0.000000 3.990425 10.846521 9.573116 9.545538 5.031531 5.072701 8.599931 6.445694 7.213357 2.806449 4.299822 9.250015 7.291337 8.657926 9.549761 2.404631 2.426897 1.399342 1.398663 0.000000 4.041537 4.027657 2.881119 2.829257 2.706353 3.203497 2.171947 2.166981 1.090219 4.286392 3.061361 3.424480 3.428897 3.894291 2.698211 4.694055 5.415686 6.034973 6.611582 6.873727 0.000000 8.260390 2.517112 3.722697 3.775202 5.312009 6.271668 2.174355 3.896347 3.428033 7.630069 6.216901 1.089812 3.407896 2.155233 2.766625 8.529989 8.264255 9.852775 9.621852 10.339516 4.334870 0.000000 6.545258 6.135400 6.066252 6.060642 2.637899 4.271958 3.890356 2.168026 3.426839 4.639305 3.632551 3.421177 1.090427 2.164372 5.397522 5.935162 4.659708 7.010560 5.959079 7.011566 4.323857 4.310580 0.000000 8.271852 4.875914 5.549213 5.582407 4.578707 5.910398 3.403262 3.413335 3.895372 6.854088 5.602848 2.158132 2.153411 1.090922 4.685293 8.032941 7.086842 9.231138 8.414591 9.392426 4.985122 2.469907 2.493623 0.000000 4.863462 8.973047 8.218742 8.089529 2.924068 3.684488 6.556579 4.141337 5.360220 2.160407 2.711858 6.775929 4.474514 5.856699 7.849368 3.404105 1.092476 3.904234 2.168331 3.419201 5.545198 7.826354 3.905726 6.387025 0.000000 2.842201 10.593689 9.107488 9.049123 5.568235 5.178800 8.609477 6.854793 7.222644 3.429036 4.682729 9.536307 7.992884 9.252079 9.252544 2.162978 3.902185 1.090351 3.418762 2.169339 6.582004 10.599439 7.998526 10.145536 4.994486 0.000000 5.592669 11.219160 10.206871 10.198428 5.095288 5.569589 8.827292 6.447412 7.541339 3.411538 4.666157 9.162391 6.895147 8.281164 10.020164 3.866763 2.157528 3.413502 1.090168 2.160363 7.512144 10.225935 6.311575 8.802372 2.493447 4.318696 0.000000 4.851647 11.904499 10.577859 10.594768 6.096859 6.135910 9.668050 7.514189 8.281320 3.897104 5.390467 10.316128 8.332262 9.704175 10.602013 3.394641 3.414318 2.158089 2.161772 1.090658 7.920146 11.404843 8.008472 10.415151 4.319429 2.495836 2.488959 0.000000 3.716398 5.752984 5.312018 4.263227 2.703559 1.010660 3.833397 2.741941 2.818530 3.366309 2.091274 4.591097 3.734623 4.541371 4.626766 3.997166 4.413687 5.345694 5.659184 6.046167 2.718700 5.535051 4.230480 5.463670 4.497035 6.026280 6.523917 7.114392 0.000000 2.793098 7.329521 6.628588 5.684775 3.293816 1.009882 5.400098 3.953323 4.217648 2.604368 2.093988 6.200056 4.996968 6.019191 6.133973 2.898650 3.693764 4.093062 4.683262 4.845950 3.872555 7.183357 5.249186 6.908056 4.092082 4.711718 5.611009 5.850792 1.691602 0.000000 0.6418136 0.1432697 0.1236640 -13.99778 -10.14357 -10.00221 -9.97689 -9.95564 -9.94035 -9.94028 -9.92925 -9.92709 -9.92666 -9.92272 -9.92226 -9.91954 -9.91912 -9.91580 -9.20552 -7.03068 -7.01756 -7.01676 -1.23466 -1.12745 -1.12485 -0.89971 -0.84789 -0.82696 -0.79706 -0.78650 -0.72793 -0.71675 -0.69142 -0.68272 -0.63705 -0.61181 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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 28 H 1S 2S 29 H 1S 2S 30 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22404 0.97450 1.00949 1.08725 0.92564 1.79712 1.79052 1.80141 0.22729 0.22776 0.22746 0.85713 0.77412 0.90575 0.81266 0.67420 0.94105 1.13094 0.86128 1.02803 0.89185 1.12213 1.41492 1.41296 0.29363 0.48864 0.49691 1.13095 0.86129 1.02734 0.89899 1.41535 1.28162 1.25109 0.49816 0.39858 0.37643 1.13095 0.86130 1.02672 0.89905 1.41227 1.30634 1.22997 0.49712 0.41726 0.36661 1.15957 0.83050 0.86511 0.75474 0.94646 0.95625 1.07280 -0.01509 0.24463 0.28507 1.15916 0.83120 0.82951 0.74239 1.00274 1.13849 0.98802 0.19627 0.46774 0.22770 1.17427 0.81401 0.75428 0.39163 0.91021 0.90188 0.82946 -0.12554 -0.16387 0.22887 1.17438 0.81401 0.76566 0.36112 0.85402 0.94329 0.78781 -0.09284 -0.14522 0.21644 1.17429 0.81396 0.74528 0.56615 0.91294 0.94495 0.79074 0.04740 0.25632 0.24868 1.17428 0.81380 0.75517 0.38181 0.89747 0.91470 0.81793 -0.08380 -0.31303 0.18395 1.17444 0.81403 0.77524 0.34513 0.91923 0.79114 0.82757 0.04070 0.18535 0.10728 1.17433 0.81406 0.74897 0.56946 0.95675 0.90862 0.77104 0.18215 0.05814 0.23681 1.17436 0.81403 0.75470 0.54038 0.93693 0.92404 0.76529 0.10757 0.14532 0.22963 1.17439 0.81412 0.75710 0.50356 0.92516 0.94367 0.75226 -0.05306 0.11994 0.24082 1.17464 0.81373 0.82363 0.26423 0.79868 0.85938 0.71916 0.10830 0.12080 0.08560 1.17435 0.81379 0.74436 0.69571 0.90752 0.84874 0.84776 0.07827 -0.00232 0.26186 1.17438 0.81398 0.75719 0.54130 0.91755 0.94139 0.75920 0.07316 0.18387 0.20561 1.17435 0.81405 0.75352 0.50213 0.89492 0.95249 0.78368 0.00137 0.14680 0.20682 1.17438 0.81414 0.75599 0.50453 0.91748 0.93549 0.77127 0.04517 0.07734 0.23170 1.17440 0.81414 0.75813 0.51726 0.93574 0.91602 0.76461 0.15168 -0.04604 0.22788 0.51359 0.20028 0.51418 0.22034 0.51434 0.22778 0.51728 0.24568 0.51345 0.22660 0.51335 0.22706 0.51707 0.24388 0.51678 0.24279 0.49718 0.17227 0.49753 0.18062 -4.6435 2.1875 -1.9721 5.4988 -113.4071 -114.4210 -122.5928 10.6579 -0.6225 2.6177 3.3998 2.3859 -5.7858 10.6579 -0.6225 2.6177 -105.7202 61.4931 13.8603 14.7668 53.7277 33.9095 24.7727 -2.5092 15.4160 -1.3783 -7573.5690 -1596.6294 -378.8790 20.9422 -173.7357 -167.7612 -80.2602 -18.6676 -77.1418 -1524.4404 -1488.8378 -374.9075 -16.7910 -19.0754 -64.1157 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 0 288.61140959999983 AuxInfo=1/0/N:19,20,14,12,13,17,18,9,7,8,10,16,11,15,1,2,3,4,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:30ClFFFN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s5;s7s8;;s5s6s10;s7;s8;s12s13;s2s3s4s7;s1s10;s10;s16;s17;s18s19;s9;s12;s13;s14;s17;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.088281 0.000000 7.910505 2.268260 0.000000 7.183950 2.270149 2.261384 0.000000 4.709260 6.181592 5.316809 5.315592 0.000000 3.064408 6.452954 5.704616 4.855555 2.387171 0.000000 7.186668 2.436454 2.438458 2.434334 3.766268 4.375561 0.000000 5.684614 4.896435 4.350008 4.322267 1.408518 2.888660 2.460169 0.000000 5.885249 3.729174 3.015842 2.977043 2.488834 3.150830 1.414017 1.425183 0.000000 2.892817 8.204269 7.055613 6.866868 2.411234 2.499124 5.902829 3.754831 4.509719 0.000000 3.409510 6.779026 5.830981 5.490133 1.323331 1.381323 4.473935 2.414129 3.109886 1.510236 0.000000 8.165826 2.784771 3.525663 3.549584 4.270255 5.195605 1.412315 2.864597 2.464580 6.596704 5.177577 0.000000 6.890972 5.061061 5.024468 5.028056 2.439558 4.027431 2.810493 1.427646 2.448553 4.772735 3.549832 2.453604 0.000000 8.020101 4.199079 4.695721 4.717492 3.734753 5.035319 2.429917 2.465946 2.824974 6.101772 4.785696 1.414359 1.407290 0.000000 7.741311 1.411838 1.423528 1.427952 4.986914 5.194155 1.501186 3.817709 2.499188 6.886331 5.496522 2.531357 4.311331 3.815890 0.000000 1.850918 9.163273 7.918624 7.578083 3.758001 3.092957 6.983748 5.024420 5.585672 1.420613 2.640430 7.799427 6.113407 7.405493 7.804811 0.000000 4.170831 8.837942 7.668986 7.785470 2.734360 3.739706 6.457936 4.130102 5.120520 1.427446 2.488364 6.965702 4.882073 6.270249 7.574103 2.411512 0.000000 2.737604 10.486972 9.142977 8.938458 4.882905 4.494763 8.281311 6.231117 6.871808 2.484847 3.920027 9.060690 7.240886 8.583703 9.119693 1.410439 2.804410 0.000000 4.646510 10.195623 8.920671 9.111673 4.132890 4.961671 7.832817 5.521924 6.489982 2.484132 3.812838 8.340459 6.219203 7.609567 8.915781 2.802180 1.404639 2.437188 0.000000 4.078962 10.960133 9.600694 9.635715 5.036928 5.272756 8.659194 6.443399 7.264725 2.877878 4.381999 9.303988 7.289751 8.676804 9.622719 2.438789 2.439456 1.409355 1.414133 0.000000 5.263869 4.083103 2.864106 2.828269 2.744905 2.907991 2.179482 2.187536 1.095728 4.268486 2.994834 3.452120 3.445775 3.920028 2.693650 5.150454 5.050596 6.438482 6.353078 6.962273 0.000000 9.169242 2.419002 3.771594 3.814146 5.363153 6.197910 2.179945 3.957687 3.452909 7.685022 6.255266 1.093113 3.447632 2.188564 2.752318 8.872138 8.053689 10.144719 9.423981 10.396105 4.350671 0.000000 7.072741 6.130992 6.079922 6.091814 2.634513 4.395578 3.904833 2.170362 3.433179 4.714486 3.729519 3.449548 1.094548 2.182646 5.405450 6.087767 4.581352 7.086595 5.823584 6.977323 4.341813 4.359448 0.000000 8.949817 4.838278 5.601914 5.637082 4.606355 5.968257 3.424013 3.453924 3.919988 6.930401 5.683263 2.174240 2.168709 1.095032 4.701452 8.261637 6.973159 9.389763 8.260713 9.392934 5.014956 2.518203 2.512024 0.000000 5.029636 8.324366 7.268805 7.531481 2.274053 3.941287 5.918354 3.544178 4.680829 2.141371 2.584326 6.265822 4.087360 5.464381 7.140782 3.386846 1.093822 3.897641 2.187873 3.443327 4.811062 7.334405 3.701317 6.097054 0.000000 2.787631 11.237869 9.858490 9.555822 5.863128 5.169261 9.113407 7.170626 7.710485 3.462698 4.805241 9.959761 8.227865 9.547255 9.856962 2.168745 3.897653 1.093431 3.435639 2.181410 7.190319 11.032959 8.110672 10.376372 4.990614 0.000000 5.740684 10.758139 9.497660 9.852241 4.730923 5.888213 8.384959 6.053294 7.104299 3.466501 4.655257 8.774057 6.577099 7.945294 9.527486 3.896640 2.167422 3.433312 1.094548 2.182386 7.062162 9.835160 6.063579 8.499142 2.523900 4.348798 0.000000 4.905063 12.025153 10.615217 10.703696 6.098769 6.350336 9.728408 7.506065 8.336430 3.972631 5.476494 10.361271 8.313175 9.705311 10.684487 3.429451 3.437922 2.170581 2.189320 1.094807 8.021427 11.452116 7.948383 10.390733 4.361833 2.510324 2.531343 0.000000 3.951183 5.591426 5.097431 4.020034 2.624685 1.019634 3.622639 2.587505 2.591451 3.425857 2.078445 4.432606 3.637254 4.422834 4.405362 4.109584 4.550782 5.512039 5.846504 6.254287 2.498497 5.375205 4.188718 5.370143 4.565788 6.181489 6.714108 7.338881 0.000000 2.261487 7.200296 6.408962 5.407283 3.303699 1.018408 5.266038 3.905671 4.077148 2.701645 2.104812 6.140247 5.030157 6.024051 5.937829 2.795480 4.084992 4.163646 5.124072 5.160618 3.683680 7.110781 5.347470 6.942632 4.516686 4.656195 6.136709 6.187648 1.755685 0.000000 0.6004272 0.1327106 0.1171930 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= 217 217 218 218 218 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53750 LenC2= 8674 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1407.01349262803 -1407.05479239227 -0.041299764243 -1407.29076682757 -0.235974435295 -1407.24820793902 0.042558888541 -1407.35195270417 -0.103744765145 -1407.35978723679 -0.007834532618 -1407.36041819607 -0.000630959280 -1407.36048866730 -0.000070471234 -1407.36049441302 -0.000005745720 -1407.36055998777 -0.000065574745 -1407.36055990902 0.000000078746 -1407.36056016878 -0.000000259758 -1407.36056036290 -0.000000194123 -1407.36056040625 -0.000000043344 -1407.36056040780 -0.000000001558 -1407.36056040788 -0.000000000071 -1407.36056040791 -0.000000000033 -1407.36056040795 -0.000000000045 -1407.36056041 18 1.402833691994e+03 -6.488613927901e+03 2.090902339370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82689468e+00 8.60648042e-01 -7.75869296e-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 17 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.024567590 -0.041895841 -0.007442818 0.062418387 0.035811292 -0.002061701 -0.017639231 -0.037315148 0.062506701 -0.025441774 -0.032400069 -0.062871184 0.006493408 0.002564964 0.003481154 0.001011874 0.000158523 0.016305374 0.008453282 -0.006925675 -0.001376810 -0.021451637 -0.001206828 -0.000204094 -0.002077038 -0.005191265 -0.000922054 0.007081351 0.001922618 -0.001794918 0.001957033 0.002215120 -0.015094899 0.012008267 0.004153277 0.000166604 -0.003552372 0.004602220 0.000734784 0.004786197 0.009073375 -0.000326028 -0.020193789 0.032499670 0.002759788 -0.017093497 0.022890588 0.002917224 0.001813990 0.007640182 0.001186794 -0.006373458 -0.005746634 0.001662095 -0.005101695 0.010911493 0.002283231 -0.010427924 -0.002544162 0.002432673 -0.001295800 -0.003465222 0.000205622 0.003359359 -0.002348187 -0.000089128 -0.002560255 0.000693694 0.000615831 0.001026799 0.002586505 0.000035299 0.001653015 0.000298733 -0.000315690 -0.000311175 -0.002514734 0.000060988 -0.001959101 0.002499024 0.000586563 -0.002871972 -0.000741723 0.000700133 0.011364931 0.004073326 -0.001778246 -0.009644763 -0.002299116 -0.004363287 0.062871184 0.016139461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1407.38949796859 -1407.39021263553 -0.000714666943 -1407.39021273354 -0.000000098011 -1407.39021513838 -0.000002404834 -1407.39021932145 -0.000004183074 -1407.39021615549 0.000003165958 -1407.39021977701 -0.000003621516 -1407.39021979018 -0.000000013172 -1407.39021982797 -0.000000037792 -1407.39021982903 -0.000000001059 -1407.39021982907 -0.000000000041 -1407.39021982912 -0.000000000049 -1407.39021983 12 1.401617176425e+03 -6.420914253189e+03 2.057827970658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728991 -24.303171 -24.295514 -24.295067 -14.030605 -13.995099 -10.147709 -10.009277 -9.993210 -9.959540 -9.955260 -9.945635 -9.937507 -9.935462 -9.928572 -9.926929 -9.926891 -9.924808 -9.924110 -9.919965 -9.208137 -7.033520 -7.020519 -7.019889 -1.181921 -1.108691 -1.100403 -0.902014 -0.831405 -0.821071 -0.793669 -0.778908 -0.727956 -0.716103 -0.688993 -0.685898 -0.636749 -0.612232 -0.579725 -0.567779 -0.559477 -0.543560 -0.514826 -0.508504 -0.508205 -0.505148 -0.481415 -0.459770 -0.453825 -0.435447 -0.429508 -0.423438 -0.404468 -0.400624 -0.397948 -0.385355 -0.384506 -0.382113 -0.362996 -0.355811 -0.354502 -0.350133 -0.344652 -0.340103 -0.337837 -0.335297 -0.332143 -0.322280 -0.310443 -0.295693 -0.276849 -0.253254 -0.247982 -0.242518 -0.221320 -0.197489 -0.092744 -0.072765 -0.062581 -0.048389 -0.046154 -0.002003 0.035913 0.046672 0.050884 0.065854 0.087421 0.092345 0.102344 0.107938 0.116275 0.118470 0.126084 0.127962 0.135617 0.142474 0.156641 0.166776 0.174172 0.191940 0.193352 0.202670 0.214123 0.220829 0.227197 0.239032 0.243640 0.252060 0.258955 0.262148 0.267271 0.283606 0.287266 0.294978 0.303509 0.315664 0.319698 0.325155 0.337614 0.338823 0.346257 0.348289 0.351902 0.361558 0.363269 0.372431 0.378009 0.379934 0.381684 0.386111 0.390064 0.396663 0.399458 0.407202 0.409996 0.423788 0.428408 0.442540 0.446335 0.449675 0.458017 0.473904 0.505058 0.506899 0.511090 0.528916 0.543551 0.557626 0.582354 0.585507 0.596620 0.602849 0.618624 0.627040 0.652270 0.658892 0.672471 0.674093 0.681143 0.687528 0.690747 0.711461 0.760443 0.775931 0.788579 0.799404 0.813270 0.829852 0.867295 0.884168 0.886277 0.908127 0.914336 0.926388 0.949843 0.958083 0.966625 0.977267 0.983002 0.999592 1.004546 1.020140 1.043715 1.057591 1.078807 1.092628 1.111476 1.119426 1.133314 1.136916 1.148480 1.182091 1.205324 1.229803 1.261735 1.303747 1.337951 1.403237 1.445496 1.470433 1.514720 1.769727 1.866191 2.197083 5.855517 5.888047 5.937885 8.824440 22.223254 22.307571 22.413397 22.492071 22.533606 22.548216 22.552422 22.576932 22.633084 22.646562 22.667163 22.683208 22.752689 22.761326 31.469950 31.580700 52.901534 52.941515 53.067770 217.731376 137.016800 37.166604 37.167135 37.167076 22.045394 22.044966 15.964808 15.957777 15.956124 15.956047 15.954151 15.953504 15.954576 15.955866 15.955271 15.953863 15.953449 15.954685 15.955735 15.954668 21.397964 20.479608 20.496210 20.497660 3.300749 3.869688 3.885743 1.851386 1.943940 1.914155 1.747530 2.237404 1.728771 1.695361 1.828770 1.857547 2.320097 1.668251 1.511940 1.813728 1.820863 1.673585 1.786149 2.667661 1.964438 1.886871 1.338875 1.531951 1.429277 1.484271 1.614670 1.560424 1.576223 1.295594 1.340328 2.595980 2.235263 2.460802 2.088123 2.226737 3.178523 2.018042 1.603360 1.769944 3.488856 1.700500 1.516114 1.808734 1.757759 2.333221 1.457197 1.274314 1.277201 1.548918 1.838308 1.624515 1.587321 1.675304 1.468642 1.915743 2.329922 1.846798 3.190429 3.867851 2.446071 1.696160 1.861119 1.587439 1.391054 1.519428 2.091097 1.266610 1.235975 1.332371 1.324008 1.390660 1.521893 1.393329 1.545057 1.749685 2.070832 1.287786 1.324141 1.397434 1.285056 1.440956 1.324598 1.381525 1.436502 1.428190 1.437438 1.632984 1.545718 1.505885 1.717009 1.423920 1.711913 1.516001 2.083624 1.948631 1.693754 1.767573 1.549808 1.606370 1.731479 1.664157 1.681817 1.814751 1.807730 2.072801 1.898733 1.717946 1.991666 2.376255 1.930101 2.285311 1.934989 2.034609 2.061261 1.876454 1.762601 1.687787 2.331223 2.262449 2.092107 2.237122 2.479809 2.679737 2.267934 2.126203 3.054382 2.821533 2.846990 2.168245 2.338489 1.953593 2.721422 2.799151 2.700101 2.655679 2.624592 2.724482 2.910801 3.236864 2.872092 2.807228 2.675803 2.730590 2.725072 3.181818 3.080683 2.995347 2.932211 3.012643 3.046175 3.302238 2.989595 3.013781 3.030507 3.016114 3.024806 3.010605 3.091125 3.123472 3.188063 3.398397 2.918256 2.751887 3.044792 3.153477 3.275048 2.969098 2.748148 3.030647 2.874330 2.856472 2.948244 3.294727 2.962151 3.124642 4.066591 6.299192 6.361834 6.459579 16.517559 16.575688 16.514178 34.882406 57.408649 57.407215 57.396481 57.408758 57.407541 57.405902 57.404675 57.400781 57.393183 57.393945 57.395612 57.399006 57.382023 57.382656 80.072550 80.069010 135.443292 135.437148 135.431991 561.972868 1.401617176425D+03 PT2919.900S 2017-11-19T05:40:56.000+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 Cl F F F N N C C C C C C C C C C C C C C H H H H H H H H H H -0.001214 -0.141290 -0.139803 -0.147577 -0.100047 -0.583195 0.284797 0.321308 -0.500710 0.457715 0.019889 -0.420322 -0.392267 -0.177956 0.231847 -0.370033 -0.367646 -0.230132 -0.227498 -0.213813 0.286128 0.265480 0.257877 0.237042 0.259949 0.259595 0.239047 0.240427 0.330546 0.321856 0.00000 -13.99510 -10.14771 -10.00928 -9.99321 -9.95954 -9.95526 -9.94563 -9.93751 -9.93546 -9.92857 -9.92693 -9.92689 -9.92481 -9.92411 -9.91997 -9.20814 -7.03352 -7.02052 -7.01989 -1.18192 -1.10869 -1.10040 -0.90201 -0.83140 -0.82107 -0.79367 -0.77891 -0.72796 -0.71610 -0.68899 -0.68590 -0.63675 -0.61223 -0.57973 -0.56778 -0.55948 -0.54356 -0.51483 -0.50850 -0.50821 -0.50515 -0.48141 -0.45977 -0.45382 -0.43545 -0.42951 -0.42344 -0.40447 -0.40062 -0.39795 -0.38535 -0.38451 -0.38211 -0.36300 -0.35581 -0.35450 -0.35013 -0.34465 -0.34010 -0.33784 -0.33530 -0.33214 -0.32228 -0.31044 -0.29569 -0.27685 -0.25325 -0.24798 -0.24252 -0.22132 -0.19749 -0.09274 -0.07276 -0.06258 -0.04839 -0.04615 -0.00200 0.03591 0.04667 0.05088 0.06585 0.08742 0.09235 0.10234 0.10794 0.11628 0.11847 0.12608 0.12796 0.13562 0.14247 0.15664 0.16678 0.17417 0.19194 0.19335 0.20267 0.21412 0.22083 0.22720 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5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 28 H 1S 2S 29 H 1S 2S 30 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97484 1.00987 1.08758 0.93855 1.80185 1.79011 1.79549 0.22724 0.22853 0.22816 0.91260 0.75964 0.82764 0.93629 0.74354 0.84387 1.13102 0.86124 1.03063 0.90929 1.11221 1.39439 1.40561 0.33014 0.48815 0.50200 1.13104 0.86124 1.03049 0.91512 1.40717 1.33350 1.16556 0.50476 0.45030 0.36694 1.13104 0.86125 1.02977 0.91567 1.40428 1.25238 1.24982 0.50603 0.40731 0.41745 1.15953 0.83053 0.85945 0.75695 0.95705 1.00160 1.02546 0.03500 0.22000 0.31529 1.15907 0.83130 0.81918 0.74545 1.01112 1.09754 1.04406 0.24840 0.38014 0.30691 1.17429 0.81404 0.75521 0.39427 0.90318 0.89571 0.83067 -0.14100 -0.18555 0.23037 1.17440 0.81405 0.76392 0.37353 0.85592 0.93486 0.78461 -0.06317 -0.12704 0.21099 1.17432 0.81397 0.74518 0.57622 0.90331 0.93974 0.78643 0.04429 0.26635 0.24705 1.17434 0.81384 0.75279 0.46898 0.88657 0.87292 0.84505 -0.08945 -0.16117 0.06293 1.17445 0.81408 0.77592 0.30595 0.90526 0.80820 0.81865 -0.00809 0.14011 0.11361 1.17436 0.81407 0.74942 0.58297 0.95492 0.89830 0.76484 0.17307 0.06088 0.23715 1.17440 0.81404 0.75500 0.55696 0.93178 0.91702 0.75752 0.10025 0.14464 0.23410 1.17441 0.81414 0.75660 0.51735 0.91657 0.93856 0.75113 -0.04816 0.11815 0.24325 1.17491 0.81365 0.81366 0.38134 0.77109 0.81710 0.68863 0.10468 0.11161 0.08427 1.17452 0.81381 0.74220 0.73653 0.93005 0.78938 0.79814 0.08581 0.02725 0.16584 1.17441 0.81395 0.75893 0.56934 0.93550 0.87556 0.79209 0.04765 0.19736 0.17007 1.17438 0.81408 0.75556 0.51400 0.89394 0.89543 0.82775 0.02118 0.17004 0.16082 1.17440 0.81413 0.75429 0.52877 0.90929 0.87822 0.82472 0.00499 0.13597 0.21050 1.17444 0.81414 0.75955 0.52508 0.93696 0.85654 0.80496 0.15041 0.04542 0.14966 0.51155 0.19621 0.51176 0.22168 0.51271 0.23194 0.51497 0.25012 0.50602 0.19374 0.51100 0.22863 0.51438 0.24617 0.51412 0.24416 0.48829 0.16062 0.48252 0.19428 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 Cl F F F N N C C C C C C C C C C C C C C H H H H H H H H H H -0.073641 -0.164690 -0.166108 -0.174972 -0.160853 -0.643176 0.328804 0.277935 -0.496871 0.373203 0.151880 -0.409976 -0.385706 -0.182014 0.239070 -0.263527 -0.334853 -0.227188 -0.235287 -0.217158 0.292238 0.266561 0.255351 0.234908 0.300241 0.260369 0.239449 0.241722 0.351091 0.323200 0.00000 -1.82491170e+00 8.68851909e-01 -5.57959870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6385 2.2084 -1.4182 5.3295 -114.5872 -116.7738 -122.3894 9.7941 -6.2311 3.1139 3.3296 1.1430 -4.4725 9.7941 -6.2311 3.1139 -91.7976 53.0969 58.3502 40.9426 48.1998 43.4198 29.3221 1.2939 22.0169 -10.2424 -7898.5361 -1567.6137 -665.0067 -133.5154 -433.4843 -340.4136 -213.2710 -259.6987 -189.5614 -1646.8583 -1583.3414 -396.4565 -13.6389 -102.6274 -153.6248 0 -1407.3902198 4.719E-9 6.774E-5 2.4754507,0.849774,-3.3252247,7.2816612,-4.63264,2.3151198 C01 [X(C14H10Cl1F3N2)] -1.8249117 0.8688519 -0.5579599 @ 0.000103825 0.000090760 0.000022825 0.000029035 -0.000027141 0.000004537 0.000027395 0.000005151 -0.000027974 0.000030260 0.000052207 0.000067066 -0.000155470 -0.000100599 0.000113310 0.000026960 0.000024596 0.000119025 0.000034769 -0.000151318 0.000007190 0.000242212 0.000076384 -0.000022978 -0.000072371 0.000026334 0.000017451 0.000003889 -0.000016541 -0.000100803 0.000013790 0.000104858 -0.000011135 -0.000093148 0.000149690 0.000012019 -0.000182217 -0.000085025 -0.000036794 0.000149685 -0.000039583 0.000002898 -0.000095238 0.000009480 -0.000056927 -0.000097852 0.000048092 0.000037741 0.000012020 -0.000027162 0.000090924 0.000068108 -0.000100186 -0.000090012 -0.000021032 -0.000047252 -0.000044299 -0.000013408 0.000077169 0.000050173 -0.000026381 0.000007634 -0.000052865 0.000005734 0.000005149 -0.000003268 0.000035047 0.000018938 0.000001676 -0.000013939 0.000008200 0.000012868 -0.000009439 0.000024512 -0.000001175 0.000010707 0.000005862 0.000015428 0.000004654 -0.000000112 0.000002807 0.000003637 -0.000002253 0.000000887 0.000037006 -0.000025779 -0.000041059 -0.000058238 -0.000112066 -0.000089534 288.61140959999983 AuxInfo=1/0/N:19,20,14,12,13,17,18,9,7,8,10,16,11,15,1,2,3,4,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:30ClFFFN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s5;s7s8;;s5s6s10;s7;s8;s12s13;s2s3s4s7;s1s10;s10;s16;s17;s18s19;s9;s12;s13;s14;s17;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000211793 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10ClF3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.61140959999983 0 1 AuxInfo=1/0/N:19,20,14,12,13,17,18,9,7,8,10,16,11,15,1,2,3,4,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:30ClFFFN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s5;s7s8;;s5s6s10;s7;s8;s12s13;s2s3s4s7;s1s10;s10;s16;s17;s18s19;s9;s12;s13;s14;s17;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23754.inp" -scrdir="/scratch/" chk=000211793-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 000211793 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 35 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 3 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000230 0.000073 0.073386 0.018704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.189937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.0788757628 228 532 228 76 76 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 30 30 30 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 0 288.61140959999983 AuxInfo=1/0/N:19,20,14,12,13,17,18,9,7,8,10,16,11,15,1,2,3,4,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:30ClFFFN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s5;s7s8;;s5s6s10;s7;s8;s12s13;s2s3s4s7;s1s10;s10;s16;s17;s18s19;s9;s12;s13;s14;s17;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.088281 0.000000 7.910506 2.268260 0.000000 7.183949 2.270149 2.261384 0.000000 4.709260 6.181592 5.316809 5.315592 0.000000 3.064408 6.452954 5.704616 4.855555 2.387172 0.000000 7.186669 2.436454 2.438458 2.434334 3.766269 4.375561 0.000000 5.684614 4.896435 4.350008 4.322266 1.408518 2.888660 2.460169 0.000000 5.885248 3.729175 3.015843 2.977043 2.488834 3.150830 1.414018 1.425183 0.000000 2.892817 8.204269 7.055613 6.866868 2.411234 2.499124 5.902829 3.754831 4.509719 0.000000 3.409510 6.779026 5.830981 5.490132 1.323331 1.381323 4.473935 2.414129 3.109885 1.510236 0.000000 8.165826 2.784771 3.525662 3.549584 4.270256 5.195606 1.412316 2.864597 2.464581 6.596704 5.177577 0.000000 6.890972 5.061061 5.024468 5.028055 2.439558 4.027432 2.810493 1.427646 2.448553 4.772735 3.549832 2.453604 0.000000 8.020101 4.199079 4.695720 4.717491 3.734753 5.035320 2.429917 2.465946 2.824974 6.101772 4.785696 1.414359 1.407290 0.000000 7.741310 1.411838 1.423528 1.427951 4.986914 5.194155 1.501186 3.817709 2.499188 6.886331 5.496521 2.531357 4.311331 3.815890 0.000000 1.850918 9.163273 7.918625 7.578083 3.758001 3.092957 6.983748 5.024420 5.585672 1.420613 2.640431 7.799427 6.113408 7.405493 7.804811 0.000000 4.170831 8.837943 7.668986 7.785469 2.734359 3.739706 6.457936 4.130102 5.120520 1.427446 2.488364 6.965702 4.882073 6.270249 7.574102 2.411512 0.000000 2.737604 10.486972 9.142977 8.938457 4.882905 4.494762 8.281311 6.231116 6.871808 2.484847 3.920027 9.060690 7.240886 8.583703 9.119692 1.410439 2.804410 0.000000 4.646510 10.195624 8.920672 9.111673 4.132891 4.961672 7.832818 5.521924 6.489982 2.484132 3.812839 8.340460 6.219204 7.609568 8.915782 2.802180 1.404639 2.437188 0.000000 4.078962 10.960134 9.600694 9.635714 5.036928 5.272756 8.659195 6.443399 7.264725 2.877878 4.382000 9.303988 7.289751 8.676804 9.622719 2.438789 2.439456 1.409355 1.414133 0.000000 5.263870 4.083103 2.864106 2.828269 2.744905 2.907991 2.179482 2.187536 1.095727 4.268486 2.994834 3.452120 3.445775 3.920028 2.693650 5.150455 5.050596 6.438482 6.353079 6.962273 0.000000 9.169242 2.419003 3.771594 3.814146 5.363153 6.197910 2.179945 3.957687 3.452910 7.685022 6.255266 1.093112 3.447632 2.188563 2.752319 8.872138 8.053688 10.144718 9.423981 10.396105 4.350671 0.000000 7.072741 6.130992 6.079922 6.091814 2.634513 4.395579 3.904833 2.170362 3.433179 4.714486 3.729520 3.449548 1.094548 2.182646 5.405450 6.087767 4.581353 7.086595 5.823585 6.977323 4.341813 4.359448 0.000000 8.949817 4.838279 5.601914 5.637082 4.606355 5.968258 3.424013 3.453923 3.919988 6.930401 5.683263 2.174240 2.168709 1.095032 4.701452 8.261636 6.973158 9.389762 8.260713 9.392933 5.014956 2.518203 2.512023 0.000000 5.029636 8.324367 7.268805 7.531481 2.274053 3.941287 5.918355 3.544178 4.680830 2.141371 2.584327 6.265823 4.087361 5.464381 7.140782 3.386846 1.093822 3.897641 2.187873 3.443326 4.811063 7.334406 3.701318 6.097053 0.000000 2.787631 11.237870 9.858490 9.555821 5.863128 5.169261 9.113407 7.170626 7.710485 3.462698 4.805241 9.959761 8.227866 9.547255 9.856961 2.168745 3.897653 1.093432 3.435639 2.181411 7.190320 11.032959 8.110672 10.376372 4.990614 0.000000 5.740684 10.758139 9.497660 9.852241 4.730923 5.888214 8.384960 6.053294 7.104300 3.466501 4.655257 8.774057 6.577100 7.945295 9.527486 3.896640 2.167423 3.433312 1.094548 2.182386 7.062162 9.835160 6.063579 8.499142 2.523900 4.348799 0.000000 4.905063 12.025153 10.615218 10.703695 6.098769 6.350336 9.728409 7.506065 8.336430 3.972631 5.476494 10.361271 8.313175 9.705312 10.684487 3.429451 3.437922 2.170581 2.189320 1.094807 8.021427 11.452116 7.948383 10.390732 4.361833 2.510324 2.531343 0.000000 3.951184 5.591426 5.097431 4.020034 2.624685 1.019635 3.622638 2.587505 2.591450 3.425858 2.078445 4.432606 3.637254 4.422833 4.405361 4.109585 4.550782 5.512039 5.846505 6.254288 2.498497 5.375204 4.188718 5.370142 4.565788 6.181490 6.714109 7.338881 0.000000 2.261486 7.200296 6.408962 5.407282 3.303699 1.018408 5.266038 3.905671 4.077147 2.701645 2.104812 6.140247 5.030157 6.024051 5.937829 2.795480 4.084992 4.163645 5.124073 5.160618 3.683680 7.110781 5.347470 6.942632 4.516687 4.656195 6.136709 6.187648 1.755686 0.000000 C14H10ClF3N2 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 0 288.61140959999983 AuxInfo=1/0/N:19,20,14,12,13,17,18,9,7,8,10,16,11,15,1,2,3,4,6,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.2/rA:30ClFFFN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s5;s7s8;;s5s6s10;s7;s8;s12s13;s2s3s4s7;s1s10;s10;s16;s17;s18s19;s9;s12;s13;s14;s17;s18;s19;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6004272 0.1327106 0.1171930 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53750 LenC2= 8674 LenP2D= 27839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 218 218 218 218 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1407.04296433703 -1406.75814866220 0.284815674826 -1407.09898779067 -0.340839128469 -1406.77382258137 0.325165209303 -1407.37093633236 -0.597113750997 -1407.37965131986 -0.008714987493 -1407.38947288092 -0.009821561061 -1407.39014789307 -0.000675012151 -1407.39019808640 -0.000050193333 -1407.39020107402 -0.000002987615 -1407.39019706848 0.000004005536 -1407.39019676506 0.000000303424 -1407.39019728080 -0.000000515745 -1407.39019739890 -0.000000118099 -1407.39019745910 -0.000000060197 -1407.39019746157 -0.000000002467 -1407.39019746165 -0.000000000084 -1407.39019746164 0.000000000006 -1407.39019746 18 1.401617374716e+03 -6.420914512361e+03 2.057828064420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788225. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 6.46D+02 1.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 1.13D+02 2.00D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 7.34D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 6.72D-04 2.60D-03. 80 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 1.37D-07 3.76D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 1.21D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 2.21D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.278 14.347 184.093 -22.566 5.938 97.894 489.129 35.940 399.511 -43.808 22.185 172.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2053.800S 2017-11-19T05:49:44.000+01:00 -100.72899 -24.30318 -24.29551 -24.29506 -14.03061 -13.99509 -10.14771 -10.00927 -9.99321 -9.95954 -9.95526 -9.94564 -9.93750 -9.93546 -9.92857 -9.92692 -9.92689 -9.92480 -9.92411 -9.91996 -9.20814 -7.03352 -7.02052 -7.01989 -1.18192 -1.10869 -1.10040 -0.90201 -0.83140 -0.82107 -0.79367 -0.77891 -0.72796 -0.71610 -0.68899 -0.68590 -0.63675 -0.61223 -0.57972 -0.56778 -0.55948 -0.54356 -0.51483 -0.50850 -0.50820 -0.50515 -0.48141 -0.45977 -0.45383 -0.43544 -0.42951 -0.42344 -0.40447 -0.40062 -0.39795 -0.38536 -0.38451 -0.38211 -0.36300 -0.35581 -0.35450 -0.35013 -0.34465 -0.34010 -0.33784 -0.33530 -0.33214 -0.32228 -0.31044 -0.29569 -0.27685 -0.25325 -0.24799 -0.24252 -0.22132 -0.19749 -0.09274 -0.07276 -0.06258 -0.04839 -0.04615 -0.00200 0.03592 0.04667 0.05088 0.06586 0.08742 0.09235 0.10235 0.10794 0.11627 0.11848 0.12609 0.12796 0.13561 0.14248 0.15664 0.16677 0.17418 0.19194 0.19335 0.20269 0.21413 0.22084 0.22719 0.23905 0.24366 0.25208 0.25897 0.26215 0.26728 0.28360 0.28728 0.29498 0.30355 0.31565 0.31972 0.32515 0.33762 0.33883 0.34626 0.34830 0.35192 0.36156 0.36327 0.37244 0.37803 0.37994 0.38171 0.38610 0.39008 0.39668 0.39947 0.40720 0.40998 0.42379 0.42843 0.44253 0.44635 0.44966 0.45802 0.47390 0.50504 0.50688 0.51107 0.52890 0.54353 0.55761 0.58239 0.58550 0.59663 0.60284 0.61864 0.62701 0.65226 0.65891 0.67245 0.67409 0.68115 0.68749 0.69076 0.71143 0.76044 0.77592 0.78857 0.79939 0.81326 0.82985 0.86730 0.88417 0.88626 0.90813 0.91434 0.92639 0.94984 0.95807 0.96663 0.97727 0.98303 0.99958 1.00456 1.02012 1.04372 1.05759 1.07880 1.09262 1.11152 1.11944 1.13334 1.13694 1.14850 1.18209 1.20534 1.22982 1.26173 1.30376 1.33794 1.40326 1.44549 1.47044 1.51471 1.76973 1.86620 2.19711 5.85556 5.88805 5.93789 8.82445 22.22326 22.30757 22.41340 22.49208 22.53361 22.54822 22.55242 22.57694 22.63309 22.64657 22.66717 22.68321 22.75269 22.76133 31.46995 31.58071 52.90154 52.94151 53.06777 217.73138 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 Cl F F F N N C C C C C C C C C C C C C C H H H H H H H H H H -0.073652 -0.164688 -0.166133 -0.174991 -0.160874 -0.643258 0.328790 0.278088 -0.496870 0.373028 0.152091 -0.410064 -0.385734 -0.182067 0.239148 -0.263311 -0.334906 -0.227329 -0.235197 -0.217134 0.292213 0.266533 0.255345 0.234914 0.300251 0.260412 0.239394 0.241702 0.351095 0.323205 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 F F F N N C C C C C C C C C C C C C C -0.073652 -0.164688 -0.166133 -0.174991 -0.160874 0.031041 0.328790 0.278088 -0.204657 0.373028 0.152091 -0.143531 -0.130390 0.052847 0.239148 -0.263311 -0.034655 0.033083 0.004197 0.024568 0.00000 -1.77242714e+00 8.44205933e-01 -7.36321700e-01 2.87278430e+02 1.43471931e+01 1.84093483e+02 -2.25659939e+01 5.93818258e+00 9.78939647e+01 -6.5640 -0.0013 -0.0012 0.0004 3.3536 4.2661 11.9839 17.6535 33.5929 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 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 10.5663 16.4560 33.5883 49.8379 57.5975 110.8393 129.1818 154.4476 185.2420 205.4041 220.2396 279.2213 305.0377 318.1632 338.6530 345.4478 367.9997 404.5829 430.2497 445.6524 470.9699 475.9980 488.4545 522.9456 540.1307 562.8324 569.7698 604.1915 612.4565 637.7663 667.0055 675.4698 694.1096 704.7198 732.4117 774.4220 777.7526 807.1237 855.8776 881.8770 893.6790 913.2361 971.1627 977.0858 981.3170 985.1769 1001.3135 1005.8450 1007.8982 1035.2582 1054.8237 1070.7886 1097.4593 1108.0655 1144.7872 1171.8048 1178.5236 1225.3129 1255.6870 1296.8633 1304.6140 1358.8604 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