Gaussian 09 GINC-KIMIK2133 CBGUSER 000031158 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.06919999999985 0 1 AuxInfo=1/0/N:10,11,12,16,17,8,9,13,14,6,15,18,5,7,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:30ClClNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s5;s6;s8;s9;s7;s7;s1s11s12;s13;s14;s2s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1603.inp" -scrdir="/scratch/" chk=000031158.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031158 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 35 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 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 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 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 15 18 5 6 19 6 7 8 9 10 13 14 11 20 12 21 22 23 24 15 25 15 26 16 27 17 28 18 29 18 30 1.7209 1.721 1.4124 1.3873 1.0173 1.3078 1.3985 1.3938 1.3938 1.5273 1.3949 1.3948 1.3948 1.087 1.3948 1.0851 1.094 1.0933 1.0936 1.3948 1.0871 1.3949 1.0871 1.3948 1.0869 1.3948 1.0869 1.3949 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 8 3 3 4 4 4 13 5 5 11 5 5 12 6 6 6 22 22 23 8 8 15 9 9 15 7 7 16 7 7 17 1 1 11 13 13 18 14 14 18 2 2 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 6 19 19 7 8 9 9 4 10 10 13 14 14 11 20 20 12 21 21 22 23 24 23 24 24 15 25 25 15 26 26 16 27 27 17 28 28 11 12 12 18 29 29 18 30 30 16 17 17 129.5757 112.5906 117.3963 121.2277 119.9253 119.9251 120.1496 125.0741 113.8474 121.0639 120.0048 120.0048 119.9904 119.9256 120.7873 119.287 119.9215 122.2914 117.7473 111.2238 110.1432 109.8158 107.7975 108.0635 109.7458 120.0071 119.1973 120.7956 120.0075 119.2218 120.7689 120.002 120.525 119.473 120.007 120.5203 119.4727 120.0065 120.0049 119.9887 120.0049 119.1935 120.8016 120.0001 119.1926 120.8073 119.9939 120.0105 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 5 5 19 19 7 7 6 6 3 3 9 9 3 3 8 8 3 3 3 4 4 4 4 4 14 14 4 4 13 13 5 5 20 20 5 5 21 21 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 13 13 29 29 14 14 30 30 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 4 10 4 10 3 10 13 14 11 20 11 20 12 21 12 21 22 23 24 22 23 24 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 1 12 1 12 1 11 1 11 18 29 18 29 18 30 18 30 2 17 2 17 2 16 2 16 150.0829 -29.9231 -22.0116 157.9824 -1.472 179.9103 170.3048 -8.3128 -179.2011 -0.6771 90.0116 -89.9922 179.9859 -0.0756 -0.0081 179.9305 -179.9946 -2.3431 -0.0006 177.6509 -3.6255 -123.0782 115.9457 177.6952 58.2425 -62.7336 -179.9955 0.0331 0.0083 -179.9631 179.9901 -0.0301 -0.0137 179.9662 0.0169 179.9796 -179.9226 0.0401 0.0004 179.509 -177.7564 1.7522 179.98 -0.0171 0.0179 -179.9792 -179.9886 0.0084 0.5105 -179.4924 0.0017 -179.9989 179.9733 -0.0272 0.0092 -179.997 -179.9709 0.0229 -179.9729 -0.0062 0.0277 179.9944 179.9675 0.0008 -0.0263 -179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9870 NPrTT= 49240 LenC2= 8201 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00518 0.01622 0.01701 0.01774 0.01984 0.02129 0.02152 0.02154 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02164 0.02203 0.02226 0.02238 0.02382 0.03419 0.06766 0.07240 0.13470 0.15987 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16017 0.16021 0.16081 0.16154 0.17445 0.22002 0.22052 0.22971 0.23124 0.23543 0.24035 0.24968 0.24998 0.24999 0.25031 0.25094 0.25595 0.27584 0.29993 0.33485 0.34392 0.34428 0.34468 0.35151 0.35155 0.35158 0.35162 0.35170 0.35173 0.35249 0.35300 0.39617 0.42258 0.42291 0.42491 0.42738 0.44789 0.45790 0.46042 0.46317 0.46485 0.46493 0.46498 0.46539 0.46574 0.46824 0.52327 0.57586 0.65900 RFO step: Lambda=-9.75122571D-07. 1 2 3 0.00207701 0.00000333 0.00000000 0.00000183 0.00000134 0.00000134 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 3.45075 3.45472 2.68487 2.63691 1.92884 2.47880 2.68139 2.68982 2.68594 2.88727 2.68928 2.68964 2.66110 2.07437 2.66812 2.06174 2.08545 2.08475 2.08648 2.66244 2.06641 2.65810 2.06716 2.66781 2.06927 2.66798 2.06949 2.66138 2.06734 2.66121 2.06737 2.27429 2.00260 2.00630 2.13660 2.04312 2.15706 2.08301 2.11781 1.99682 2.16848 2.10227 2.10497 2.07334 2.10906 2.09682 2.07731 2.09102 2.07563 2.11654 1.96747 1.92190 1.92136 1.89131 1.89047 1.86828 2.07385 2.10420 2.10514 2.09062 2.09226 2.10030 2.10781 2.08170 2.09353 2.10784 2.08218 2.09300 2.07833 2.08604 2.11882 2.07780 2.10341 2.10197 2.07767 2.10343 2.10208 2.08067 2.08071 2.12177 3.13912 -0.00186 0.00080 -3.14018 -0.00163 -3.13091 3.13669 0.00741 -3.14067 -0.01264 1.64103 -1.57900 -3.14000 0.00203 0.00100 -3.14014 3.13975 -0.00287 -0.00122 3.13934 -0.07137 -2.18573 2.04154 3.08295 0.96859 -1.08733 3.08032 -0.04328 0.01576 -3.10784 -3.07977 0.04171 -0.01534 3.10615 0.00024 -3.14151 3.14139 -0.00036 0.00020 -3.14086 -3.14034 0.00178 3.14000 -0.00129 -0.00144 3.14046 -3.14021 0.00108 0.00085 -3.14105 -0.00419 3.14147 3.11929 -0.01824 0.00335 3.14063 -3.11801 0.01927 -3.14156 -0.00829 -0.00403 3.12925 -3.14121 0.00870 0.00469 -3.12858 0.00004 0.00004 -0.00019 0.00008 -0.00001 -0.00011 -0.00011 0.00010 -0.00002 -0.00003 0.00006 0.00009 -0.00004 0.00002 -0.00005 0.00003 -0.00003 0.00008 -0.00001 0.00003 0.00001 0.00004 0.00002 -0.00006 0.00002 -0.00007 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00024 0.00012 0.00012 0.00002 0.00001 -0.00003 0.00002 -0.00023 0.00009 0.00014 -0.00004 0.00009 -0.00005 0.00000 0.00002 -0.00002 -0.00004 -0.00004 0.00008 0.00002 0.00006 -0.00006 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00004 0.00010 -0.00003 -0.00014 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00007 0.00004 0.00008 -0.00007 -0.00010 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00031 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00003 -0.00005 -0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00007 -0.00001 -0.00045 0.00021 0.00021 0.00017 0.00020 -0.00026 0.00006 -0.00015 0.00004 0.00013 -0.00012 0.00014 0.00002 -0.00004 -0.00004 0.00008 0.00004 0.00011 -0.00016 0.00004 0.00011 -0.00016 -0.00001 0.00002 0.00000 -0.00008 0.00004 0.00004 -0.00014 0.00008 0.00006 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00007 -0.00010 0.00017 -0.00008 0.00003 0.00004 -0.00009 0.00007 0.00003 -0.00005 -0.00009 0.00015 -0.00393 -0.00402 -0.00328 -0.00336 0.00387 -0.00004 0.00322 -0.00069 -0.00246 0.00185 0.00008 0.00074 -0.00052 -0.00038 -0.00044 -0.00031 0.00035 0.00127 0.00027 0.00119 0.00236 0.00227 0.00230 -0.00168 -0.00177 -0.00174 0.00044 0.00046 -0.00022 -0.00019 -0.00042 -0.00032 0.00023 0.00032 0.00034 0.00013 0.00021 -0.00001 0.00000 0.00038 -0.00095 -0.00057 -0.00044 -0.00006 -0.00023 0.00015 0.00028 -0.00010 -0.00011 -0.00049 0.00003 0.00010 0.00001 0.00008 -0.00005 -0.00004 -0.00015 -0.00014 0.00000 0.00015 -0.00007 0.00008 0.00001 -0.00014 0.00000 -0.00015 -0.00025 -0.00029 -0.00028 0.00022 -0.00003 -0.00020 -0.00025 0.00022 0.00002 -0.00005 0.00016 0.00016 -0.00008 0.00006 -0.00006 0.00006 -0.00008 0.00024 -0.00002 0.00008 0.00006 0.00014 0.00005 -0.00013 0.00006 -0.00016 0.00006 0.00010 0.00007 0.00014 0.00005 -0.00022 0.00012 0.00009 -0.00010 -0.00031 0.00035 -0.00003 -0.00044 0.00020 0.00025 0.00005 0.00008 -0.00021 0.00009 0.00014 -0.00023 -0.00018 -0.00031 0.00050 0.00011 0.00006 -0.00007 0.00007 0.00019 -0.00037 0.00006 -0.00003 -0.00004 0.00036 -0.00010 -0.00026 0.00008 -0.00006 -0.00002 0.00006 -0.00008 0.00002 0.00019 0.00010 -0.00029 0.00017 -0.00003 -0.00015 0.00019 -0.00005 -0.00015 0.00014 0.00016 -0.00030 0.00209 0.00156 0.00234 0.00181 0.00028 -0.00037 0.00003 -0.00062 -0.00092 -0.00020 -0.00022 -0.00144 -0.00014 -0.00097 0.00037 -0.00046 0.00042 0.00031 -0.00012 -0.00023 -0.00100 -0.00120 -0.00074 -0.00167 -0.00187 -0.00141 -0.00090 -0.00078 0.00029 0.00040 0.00087 0.00068 -0.00031 -0.00051 -0.00062 -0.00039 0.00020 0.00043 0.00013 -0.00097 0.00024 -0.00086 0.00127 0.00063 0.00104 0.00040 -0.00103 -0.00039 0.00008 0.00071 -0.00001 -0.00010 -0.00012 -0.00021 0.00006 0.00004 0.00026 0.00025 -0.00002 -0.00026 0.00006 -0.00017 0.00000 0.00024 0.00001 0.00025 0.00002 0.00001 -0.00026 0.00023 -0.00002 -0.00018 -0.00025 0.00017 -0.00001 -0.00009 0.00014 0.00018 -0.00006 0.00004 -0.00009 0.00006 -0.00007 0.00021 -0.00001 0.00005 0.00005 0.00010 0.00005 -0.00013 0.00005 -0.00015 0.00006 0.00007 0.00006 0.00007 0.00004 -0.00066 0.00034 0.00031 0.00007 -0.00012 0.00009 0.00002 -0.00058 0.00024 0.00038 -0.00007 0.00022 -0.00019 0.00004 0.00010 -0.00015 -0.00015 -0.00020 0.00034 0.00015 0.00017 -0.00023 0.00006 0.00021 -0.00037 -0.00002 0.00001 0.00000 0.00022 -0.00002 -0.00019 0.00008 -0.00010 0.00002 0.00007 -0.00008 0.00001 0.00012 0.00000 -0.00012 0.00009 0.00001 -0.00010 0.00010 0.00002 -0.00012 0.00009 0.00007 -0.00016 -0.00184 -0.00246 -0.00094 -0.00155 0.00415 -0.00041 0.00324 -0.00132 -0.00337 0.00165 -0.00014 -0.00071 -0.00066 -0.00135 -0.00007 -0.00077 0.00078 0.00159 0.00015 0.00097 0.00136 0.00106 0.00156 -0.00335 -0.00364 -0.00315 -0.00046 -0.00032 0.00007 0.00021 0.00046 0.00035 -0.00009 -0.00019 -0.00028 -0.00026 0.00041 0.00042 0.00013 -0.00059 -0.00071 -0.00142 0.00083 0.00057 0.00081 0.00055 -0.00076 -0.00049 -0.00003 0.00023 0.00003 0.00000 -0.00011 -0.00014 0.00001 0.00000 0.00011 0.00011 -0.00002 -0.00011 0.00000 -0.00009 0.00001 0.00010 0.00001 0.00010 3.45076 3.45473 2.68461 2.63714 1.92882 2.47862 2.68114 2.68999 2.68593 2.88718 2.68943 2.68982 2.66104 2.07442 2.66804 2.06180 2.08538 2.08496 2.08647 2.66248 2.06646 2.65820 2.06721 2.66768 2.06932 2.66783 2.06955 2.66144 2.06740 2.66128 2.06741 2.27363 2.00294 2.00661 2.13666 2.04300 2.15715 2.08304 2.11722 1.99707 2.16886 2.10221 2.10518 2.07315 2.10910 2.09692 2.07716 2.09087 2.07543 2.11688 1.96762 1.92207 1.92113 1.89136 1.89067 1.86791 2.07383 2.10421 2.10515 2.09083 2.09224 2.10011 2.10790 2.08160 2.09355 2.10790 2.08209 2.09301 2.07845 2.08604 2.11869 2.07789 2.10341 2.10187 2.07776 2.10345 2.10196 2.08076 2.08078 2.12162 3.13728 -0.00431 -0.00014 3.14146 0.00252 -3.13132 3.13993 0.00609 3.13914 -0.01100 1.64089 -1.57970 -3.14066 0.00068 0.00093 -3.14091 3.14052 -0.00128 -0.00107 3.14031 -0.07001 -2.18467 2.04310 3.07960 0.96494 -1.09048 3.07986 -0.04360 0.01583 -3.10763 -3.07932 0.04206 -0.01542 3.10595 -0.00004 3.14142 -3.14139 0.00007 0.00033 -3.14146 -3.14104 0.00036 3.14083 -0.00072 -0.00063 3.14101 -3.14097 0.00058 0.00082 -3.14082 -0.00416 3.14147 3.11917 -0.01838 0.00336 3.14064 -3.11790 0.01938 -3.14158 -0.00840 -0.00403 3.12915 -3.14120 0.00880 0.00470 -3.12848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000053 0.006220 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.760791e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 15 18 5 6 19 6 7 8 9 10 13 14 11 20 12 21 22 23 24 15 25 15 26 16 27 17 28 18 29 18 30 1.8261 1.8282 1.4208 1.3954 1.0207 1.3117 1.4189 1.4234 1.4213 1.5279 1.4231 1.4233 1.4082 1.0977 1.4119 1.091 1.1036 1.1032 1.1041 1.4089 1.0935 1.4066 1.0939 1.4117 1.095 1.4118 1.0951 1.4083 1.094 1.4083 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 = 0.0|-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 5 5 6 6 3 3 8 3 3 4 4 4 13 5 5 11 5 5 12 6 6 6 22 22 23 8 8 15 9 9 15 7 7 16 7 7 17 1 1 11 13 13 18 14 14 18 2 2 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 6 19 19 7 8 9 9 4 10 10 13 14 14 11 20 20 12 21 21 22 23 24 23 24 24 15 25 25 15 26 26 16 27 27 17 28 28 11 12 12 18 29 29 18 30 30 16 17 17 130.307 114.7404 114.9523 122.4181 117.0619 123.5903 119.3478 121.3415 114.4096 124.2448 120.4513 120.6057 118.7938 120.8402 120.1387 119.0211 119.8065 118.9248 121.2686 112.7278 110.1168 110.086 108.3639 108.3157 107.0446 118.8226 120.5615 120.6159 119.7836 119.8779 120.3384 120.7689 119.2725 119.9506 120.7701 119.2999 119.92 119.0797 119.5211 121.3992 119.0493 120.5162 120.4341 119.0414 120.5177 120.4404 119.2136 119.216 121.5687 -DE/DX = -0.0002|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 19 19 5 5 19 19 7 7 6 6 3 3 9 9 3 3 8 8 3 3 3 4 4 4 4 4 14 14 4 4 13 13 5 5 20 20 5 5 21 21 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 13 13 29 29 14 14 30 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 4 10 4 10 3 10 13 14 11 20 11 20 12 21 12 21 22 23 24 22 23 24 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 1 12 1 12 1 11 1 11 18 29 18 29 18 30 18 30 2 17 2 17 2 16 2 179.8586 -0.1064 0.0458 180.0808 -0.0936 -179.388 179.7189 0.4245 180.053 -0.7243 94.0241 -90.47 -179.909 0.1165 0.0575 -179.9169 179.8944 -0.1646 -0.0699 179.8712 -4.089 -125.2332 116.9716 176.6401 55.4959 -62.2993 176.4892 -2.4796 0.9028 -178.066 -176.458 2.3898 -0.8787 177.9691 0.0135 180.0048 -180.0117 -0.0204 0.0115 -179.9583 -179.9281 0.1021 179.9088 -0.0739 -0.0825 179.9348 -179.921 0.0616 0.0487 -179.9687 -0.2398 179.9929 178.722 -1.0452 0.192 179.945 -178.6486 1.1043 -179.9981 -0.4748 -0.2306 179.2926 -179.9783 0.4985 0.2686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 267.06919999999985 AuxInfo=1/0/N:10,11,12,16,17,8,9,13,14,6,15,18,5,7,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:30ClClNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s5;s6;s8;s9;s7;s7;s1s11s12;s13;s14;s2s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.431744 0.000000 5.920956 8.062982 0.000000 6.866464 5.909310 2.391644 0.000000 4.508526 8.944382 1.412430 3.038825 0.000000 6.888318 6.681629 1.387288 1.307784 2.533031 0.000000 8.139919 4.510779 3.666552 1.398531 4.435562 2.358520 0.000000 3.999933 10.201205 2.429336 4.328444 1.393761 3.713637 5.711519 0.000000 4.000004 8.749179 2.429366 3.007209 1.393799 3.051755 4.325625 2.415916 0.000000 8.300801 6.375500 2.443438 2.470649 3.822939 1.527276 2.823178 4.813498 4.518899 0.000000 2.703265 11.168030 3.704974 5.297348 2.414051 4.907355 6.680600 1.394790 2.789640 6.128752 0.000000 2.703319 9.859421 3.704984 4.285977 2.414047 4.427657 5.542546 2.789579 1.394807 5.900191 2.415836 0.000000 8.874840 3.999910 4.492205 2.419284 5.271286 3.225854 1.394949 6.399804 5.287206 3.433150 7.370617 6.428248 0.000000 8.868981 4.000060 4.500524 2.419187 5.274337 3.225628 1.394837 6.631726 4.995398 3.443650 7.570006 6.187041 2.415908 0.000000 1.720862 11.013577 4.200093 5.280178 2.787663 5.195207 6.609169 2.415958 2.416055 6.586719 1.394818 1.394908 7.383063 7.379491 0.000000 10.181529 2.703231 5.807256 3.693951 6.636246 4.482140 2.415985 7.787671 6.590755 4.414632 8.757384 7.712414 1.394762 2.789588 8.724100 0.000000 10.176542 2.703405 5.813760 3.693984 6.638757 4.482041 2.416020 7.979437 6.359161 4.422818 8.925943 7.512671 2.789678 1.394844 8.721190 2.415894 0.000000 10.773365 1.720957 6.366721 4.188353 7.223873 4.993153 2.789822 8.485648 7.048519 4.834955 9.453400 8.187914 2.415959 2.415920 9.321297 1.394878 1.394818 0.000000 6.381211 8.645676 1.017271 3.265398 2.033149 2.063531 4.418224 2.545621 3.269191 2.526913 3.923676 4.427480 5.143938 5.221139 4.685927 6.413692 6.475822 6.991025 0.000000 4.850433 10.544801 2.670600 4.816067 2.162208 3.979650 6.141018 1.087019 3.405761 4.793223 2.147189 3.876537 6.720934 7.111802 3.396171 8.092654 8.420151 8.851915 2.375878 0.000000 4.831995 7.911467 2.695956 2.470951 2.176217 2.836913 3.628424 3.413292 1.085063 4.282650 3.873637 2.128872 4.730168 4.103844 3.383331 5.937770 5.452108 6.239700 3.647444 4.323832 0.000000 8.391500 7.372361 2.497682 3.365707 3.896176 2.176933 3.898870 4.656678 4.829993 1.093971 6.030729 6.165543 4.485894 4.470559 6.673566 5.461419 5.448837 5.883097 2.136760 4.433421 4.779459 0.000000 8.897779 5.870688 3.187445 2.783386 4.500454 2.162863 2.785933 5.610391 4.981909 1.093320 6.877479 6.375184 3.570038 2.938526 7.203153 4.312822 3.806605 4.412852 3.348261 5.680724 4.542009 1.767281 0.000000 8.858543 5.963215 3.139568 2.806554 4.456146 2.158911 2.849490 5.353513 5.172046 1.093588 6.662691 6.517746 2.983415 3.663801 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4.132555 8.411865 5.954656 4.308411 0.000000 10.834369 2.866419 6.561828 4.563041 7.376959 5.290099 3.395575 8.435622 7.397038 5.157787 9.393488 8.473074 2.146150 3.876521 9.410386 1.087010 3.406323 2.163357 7.114352 8.677900 6.822108 6.146884 5.162831 4.442366 10.266460 8.724760 2.459741 4.963405 0.000000 10.825887 2.866833 6.572010 4.563005 7.380890 5.289866 3.395558 8.749674 7.025632 5.170233 9.672526 8.146233 3.876598 2.146203 9.405457 3.406357 1.086997 2.163352 7.214060 9.217392 6.054977 6.126850 4.394917 5.273488 10.719989 8.147268 4.963502 2.459787 4.313756 0.000000 0.9968386 0.1060261 0.0999972 -9.95838 -9.95830 -9.94978 -9.93905 -9.92035 -9.91990 -9.91521 -9.91186 -9.91038 -9.91019 -9.90887 -9.90451 -9.90405 -9.18740 -9.18113 -7.01268 -7.00637 -6.99927 -6.99873 -6.99296 -6.99252 -0.91051 -0.85320 -0.83008 -0.82173 -0.77657 -0.75969 -0.70129 -0.69838 -0.68921 -0.65945 -0.65673 -0.59173 -0.57123 -0.56491 -0.55360 -0.52460 -0.50579 -0.47999 -0.44761 -0.43749 -0.43539 -0.42535 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74381 1.22406 0.97425 1.01003 1.08671 0.92241 1.79043 1.79621 1.80246 0.22782 0.22743 0.22751 0.77243 0.84512 0.91810 0.67863 0.79987 0.96067 0.74380 1.22406 0.97418 1.01011 1.08562 0.92172 1.78373 1.80199 1.80348 0.22823 0.22766 0.22696 0.68855 0.91091 0.93624 0.53690 0.95708 0.95459 1.15908 0.83119 0.81998 0.73370 0.96697 0.98601 1.18649 0.10730 0.16601 0.49531 1.15946 0.83064 0.85386 0.76364 0.99673 1.05020 0.95484 0.02171 0.16946 0.30043 1.17433 0.81410 0.76704 0.27434 0.85880 0.90578 0.83931 -0.08282 -0.13403 0.10316 1.17444 0.81432 0.77214 0.29877 0.84568 0.90612 0.77933 0.05756 0.12330 0.18291 1.17433 0.81394 0.76759 0.34466 0.84418 0.81604 0.94824 -0.13741 0.16607 -0.12668 1.17430 0.81409 0.74899 0.52714 0.90964 0.92921 0.81289 0.07378 0.21916 0.22577 1.17432 0.81405 0.75604 0.51042 0.94260 0.90343 0.79830 0.13174 0.05477 0.22736 1.17415 0.81424 0.72525 0.71418 0.92862 0.87881 0.94481 0.19152 0.17466 0.23954 1.17435 0.81409 0.75348 0.49447 0.93164 0.89678 0.80511 0.14199 -0.04360 0.20825 1.17435 0.81404 0.75313 0.51505 0.89458 0.94101 0.79645 -0.05811 0.18270 0.18978 1.17432 0.81405 0.75109 0.51941 0.91875 0.79464 0.93042 0.07536 0.25415 0.16026 1.17432 0.81405 0.75106 0.51498 0.91877 0.79580 0.92950 0.07857 0.24180 0.17287 1.17434 0.81401 0.75193 0.61012 0.84704 0.89437 0.86824 -0.00350 0.00947 0.22108 1.17436 0.81407 0.75354 0.49773 0.92387 0.77900 0.92858 0.01723 0.21240 0.07879 1.17436 0.81407 0.75337 0.49840 0.92429 0.78126 0.92602 0.02002 0.22716 0.06197 1.17433 0.81403 0.74970 0.61580 0.79358 0.85854 0.96136 -0.06066 0.24400 0.04476 0.49972 0.19648 0.51877 0.24430 0.51209 0.20032 0.51646 0.27057 0.50920 0.21959 0.50931 0.22306 0.51585 0.23045 0.51573 0.22882 0.51698 0.22686 0.51733 0.22875 0.51645 0.23169 0.51651 0.23189 -1.2047 4.5999 -0.5981 4.7925 -140.9207 -109.6865 -113.7349 -5.6521 -1.9054 3.6957 -19.4733 11.7608 7.7125 -5.6521 -1.9054 3.6957 -69.6433 74.1737 -5.2883 -26.3319 70.4724 7.2728 22.7681 12.5144 -7.1584 -5.3906 -12268.7823 -1085.0685 -408.7803 -283.1604 -80.4174 -140.5075 13.2110 19.7627 14.5689 -2102.8378 -1892.0889 -271.2879 64.1331 1.5224 -49.3381 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 0 267.06919999999985 AuxInfo=1/0/N:10,11,12,16,17,8,9,13,14,6,15,18,5,7,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:30ClClNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s5;s6;s8;s9;s7;s7;s1s11s12;s13;s14;s2s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.619680 0.000000 6.061912 8.270262 0.000000 7.040411 6.069126 2.360474 0.000000 4.643200 9.063803 1.420774 2.996974 0.000000 7.087532 6.902102 1.395393 1.311725 2.555516 0.000000 8.308488 4.651780 3.679678 1.418930 4.415883 2.393656 0.000000 4.105985 10.465758 2.425853 4.397278 1.423391 3.776709 5.814020 0.000000 4.119122 8.714156 2.504649 2.922097 1.421338 3.112097 4.226757 2.455473 0.000000 8.478506 6.752309 2.458384 2.512097 3.847403 1.527878 2.932954 4.835031 4.610735 0.000000 2.796483 11.423661 3.730364 5.401066 2.462550 5.002855 6.809123 1.408192 2.842063 6.180143 0.000000 2.800765 9.843851 3.776913 4.282573 2.451274 4.518696 5.513673 2.820821 1.411910 6.004541 2.455306 0.000000 9.019985 4.113925 4.563147 2.466854 5.281120 3.317622 1.423107 6.651354 5.042450 3.634388 7.616153 6.258436 0.000000 9.054193 4.113911 4.548380 2.468919 5.284564 3.294418 1.423298 6.653064 5.064223 3.593894 7.628911 6.289803 2.449942 0.000000 1.826056 11.126154 4.236125 5.335032 2.817144 5.282241 6.663969 2.425073 2.438242 6.655212 1.408901 1.406605 7.429148 7.454842 0.000000 10.307006 2.799785 5.911812 3.759610 6.662317 4.604793 2.464515 8.043920 6.366786 4.680762 9.001347 7.539168 1.411744 2.831139 8.761962 0.000000 10.336968 2.799745 5.900577 3.761091 6.665151 4.588279 2.464774 8.045447 6.384088 4.649661 9.012226 7.565240 2.831303 1.411834 8.783798 2.458289 0.000000 10.891303 1.828157 6.455987 4.241143 7.236503 5.100044 2.823624 8.637606 6.924320 5.089552 9.605629 8.099007 2.430482 2.430386 9.349981 1.408340 1.408250 0.000000 6.514008 8.899115 1.020699 3.236736 2.067426 2.047107 4.440241 2.518650 3.375780 2.501180 3.924648 4.518691 5.271734 5.248039 4.720286 6.581664 6.562887 7.117874 0.000000 4.961614 10.905352 2.639903 4.909107 2.190898 4.029652 6.287067 1.097712 3.453039 4.778323 2.165133 3.918506 7.115390 7.106608 3.417439 8.497283 8.490075 9.086500 2.282366 0.000000 4.987728 7.692013 2.744607 2.198924 2.170387 2.824160 3.336283 3.438829 1.091024 4.345118 3.932961 2.186994 4.138408 4.164764 3.435510 5.402890 5.423122 5.926195 3.744301 4.348217 0.000000 8.561470 7.784922 2.544789 3.415328 3.951120 2.203443 4.015297 4.646042 4.986558 1.103572 6.047483 6.311203 4.703190 4.626656 6.742932 5.752610 5.690383 6.162294 2.132512 4.343344 4.946723 0.000000 9.109627 6.232900 3.221256 2.823954 4.544998 2.170463 2.878367 5.577602 5.181773 1.103202 6.893557 6.576171 3.738280 3.085144 7.302520 4.553187 4.032770 4.656737 3.316390 5.548542 4.798428 1.789428 0.000000 9.053456 6.363501 3.170798 2.864058 4.493745 2.170756 2.973217 5.503813 5.155405 1.104116 6.821745 6.542535 3.219720 3.818284 7.247801 4.176037 4.655100 4.785671 3.240882 5.461050 4.799113 1.789626 1.774878 0.000000 2.927481 12.483343 4.603296 6.437161 3.455243 5.938887 7.852383 2.178222 3.935546 7.004784 1.093496 3.445204 8.652972 8.663531 2.179439 10.046802 10.055988 10.661034 4.613967 2.496796 5.026456 6.740952 7.735207 7.653525 0.000000 2.930750 9.819926 4.672575 4.722003 3.442922 5.209935 5.783103 3.914698 2.174597 6.732251 3.444035 1.093894 6.447752 6.489370 2.174749 7.627647 7.662832 8.154782 5.494771 5.012365 2.523185 7.159061 7.232960 7.212383 4.345379 0.000000 8.691901 4.975852 4.440645 2.691435 5.073680 3.383093 2.179036 6.369044 4.866283 3.788797 7.294921 6.025342 1.095008 3.441040 7.129122 2.176149 3.926100 3.425372 5.121719 6.828511 4.069170 4.752094 4.182831 3.226868 8.301323 6.246372 0.000000 8.754409 4.975659 4.414479 2.695208 5.080401 3.343576 2.179603 6.372635 4.906116 3.721085 7.318696 6.082669 3.441287 1.095127 7.176383 3.926032 2.176000 3.425185 5.079381 6.812939 4.116306 4.618417 3.099118 4.229999 8.321061 6.321748 4.343954 0.000000 10.953222 2.928356 6.696271 4.644920 7.424402 5.437343 3.457283 8.775088 7.116027 5.455179 9.707718 8.237777 2.181353 3.925086 9.451580 1.093988 3.446929 2.177410 7.335827 9.219999 6.172429 6.481106 5.424345 4.787618 10.740276 8.289481 2.514005 5.019923 0.000000 11.002713 2.928446 6.678719 4.646959 7.428781 5.412640 3.457568 8.777458 7.143150 5.408163 9.725372 8.279635 3.925262 2.181464 9.487086 3.446999 1.094005 2.177410 7.306083 9.208215 6.203460 6.383479 4.639608 5.513991 10.755302 8.346295 5.020003 2.513688 4.346410 0.000000 0.9075920 0.1039021 0.0965341 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= 200 200 200 200 200 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 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= 9870 NPrTT= 49240 LenC2= 8164 LenP2D= 26086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.32D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1568.91700926239 -1568.95960016103 -0.042590898644 -1569.11858158394 -0.158981422912 -1568.46867555604 0.649906027906 -1569.18346389724 -0.714788341199 -1569.24791875704 -0.064454859802 -1569.24973846935 -0.001819712316 -1569.24992844874 -0.000189979388 -1569.25001269987 -0.000084251128 -1569.25001739204 -0.000004692174 -1569.25022883753 -0.000211445485 -1569.25022887060 -0.000000033074 -1569.25022881383 0.000000056770 -1569.25022919809 -0.000000384255 -1569.25022924307 -0.000000044985 -1569.25022924476 -0.000000001684 -1569.25022924483 -0.000000000070 -1569.25022924482 0.000000000005 -1569.25022924483 -0.000000000012 -1569.25022924 19 1.564458435056e+03 -6.394818081801e+03 1.911558460714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 4160749568 MDV= 3865082474 LenX= 3865082474 LenY= 3865033633 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73948797e-01 1.80975896e+00 -2.35318488e-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 17 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 1 1 -0.037682228 -0.027757405 0.004080457 0.047610581 -0.007891153 0.001475017 -0.006985323 0.004150588 0.001316138 -0.026269358 -0.002072429 -0.002211026 0.021821012 -0.000439358 -0.001887391 0.014553924 0.006892920 0.000590453 -0.017000813 0.005210734 -0.001043817 -0.006352692 0.008167489 0.003292276 0.001209178 -0.017074205 -0.008597600 -0.011164170 0.002104158 -0.000065441 -0.009051204 0.007457322 0.003632800 0.002485678 -0.007509415 -0.003089937 0.004738248 0.000415741 0.013377428 0.005386306 -0.003761473 -0.012736678 0.022741427 0.016551586 -0.001461448 0.002652720 0.000563773 0.011424646 0.003038304 -0.002845113 -0.011108911 -0.028688936 0.004892617 -0.000970439 0.006638751 0.004673987 -0.000486239 0.000141754 0.006066612 0.002662909 0.006336395 0.002185026 0.002007977 -0.002397048 0.006723941 -0.001394511 0.005870113 -0.000983558 -0.002359354 0.006099632 0.000309756 0.003049232 -0.005115430 0.000371680 0.001741677 -0.001213119 -0.004951144 -0.001320749 -0.004163023 0.000535236 0.003495574 -0.004010317 -0.000452172 -0.003732217 0.004351232 -0.000181765 0.003950232 0.004418407 -0.001353975 -0.003631056 0.047610581 0.010546944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1569.27057619847 -1569.27061157349 -0.000035375023 -1569.27061018588 0.000001387607 -1569.27061203176 -0.000001845875 -1569.27061206394 -0.000000032182 -1569.27061208486 -0.000000020920 -1569.27061208643 -0.000000001574 -1569.27061208654 -0.000000000106 -1569.27061208653 0.000000000009 -1569.27061208653 -0.000000000003 -1569.27061209 10 1.563375146662e+03 -6.346638272773e+03 1.888086478927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 4160749568 MDV= 3865082474 LenX= 3865082474 LenY= 3865033633 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.44516 -0.16240 -0.10142 0.67061 -0.05782 -0.33020 0.10494 0.17397 -0.26326 -0.29613 -1.04460 1.07714 -0.48002 -0.23017 -0.00656 0.26779 0.37043 1.54629 0.97061 0.02610 -0.72087 -0.17102 -0.56647 0.21659 1.92485 -0.13512 1.91172 0.58724 -0.20947 -2.41038 0.86434 2.01184 -0.03896 -1.52863 0.43371 0.00022 -0.00050 0.00563 -0.09259 -0.00075 0.04186 -0.19770 0.14553 -0.03713 -0.06314 -0.00634 0.09489 0.03679 0.00590 0.13630 -0.00460 0.00278 -0.01925 0.01438 -0.00698 -0.03549 0.07509 -0.01166 -0.04802 -0.04129 0.02862 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74383 1.22403 0.97454 1.01046 1.08703 0.92842 1.78937 1.79571 1.80250 0.22836 0.22787 0.22795 0.75298 0.83356 0.91354 0.71054 0.82997 0.98412 0.74383 1.22403 0.97449 1.01055 1.08632 0.92808 1.78299 1.80140 1.80323 0.22889 0.22803 0.22733 0.67132 0.89952 0.92876 0.59334 0.96348 0.97421 1.15910 0.83118 0.82130 0.74188 0.96783 0.98306 1.17630 0.11314 0.16818 0.48434 1.15951 0.83058 0.85513 0.77868 0.98994 1.04090 0.95668 0.06046 0.16711 0.31183 1.17439 0.81413 0.76521 0.31205 0.85889 0.90349 0.80946 -0.10073 -0.16772 0.19885 1.17446 0.81428 0.77477 0.29007 0.83972 0.90706 0.77556 0.04479 0.08226 0.18276 1.17440 0.81401 0.76446 0.38135 0.82939 0.80763 0.93608 -0.10479 0.17691 -0.11076 1.17434 0.81412 0.74772 0.54855 0.90278 0.92696 0.79706 0.06421 0.19162 0.26626 1.17436 0.81407 0.75437 0.54350 0.96966 0.89157 0.76243 0.13178 0.02357 0.23544 1.17417 0.81428 0.72408 0.71978 0.92663 0.87064 0.94261 0.19771 0.16612 0.24067 1.17438 0.81412 0.75414 0.51282 0.94543 0.89878 0.77236 0.14122 -0.05367 0.22854 1.17439 0.81407 0.75314 0.53765 0.89719 0.95311 0.76456 -0.08350 0.16768 0.23405 1.17438 0.81409 0.75148 0.53643 0.90419 0.78716 0.92428 0.06644 0.25057 0.15847 1.17438 0.81409 0.75128 0.53548 0.90466 0.78796 0.92334 0.06918 0.24884 0.15771 1.17449 0.81402 0.74885 0.64432 0.82017 0.87669 0.84017 -0.02841 -0.02918 0.25402 1.17439 0.81411 0.75431 0.51522 0.91032 0.77639 0.92706 0.03220 0.22050 0.06748 1.17439 0.81411 0.75425 0.51534 0.90954 0.77705 0.92720 0.02951 0.22246 0.06841 1.17449 0.81403 0.74796 0.64747 0.74705 0.83876 0.95086 -0.03012 0.23898 -0.01021 0.49885 0.19742 0.51492 0.26255 0.50281 0.16983 0.51152 0.27271 0.50482 0.22639 0.50433 0.22962 0.51173 0.23360 0.51128 0.23441 0.51313 0.23712 0.51317 0.23697 0.51177 0.23532 0.51176 0.23536 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 Cl 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 H H -0.064773 -0.069796 -0.446289 -0.150816 0.431975 0.114276 0.331326 -0.433618 -0.300730 -0.776678 -0.188120 -0.212338 -0.367494 -0.366912 -0.115133 -0.191972 -0.192243 -0.119274 0.303729 0.222523 0.327362 0.215778 0.268792 0.266052 0.254669 0.254308 0.249741 0.249861 0.252917 0.252876 0.00000 -3.51930961e-01 2.03778887e+00 -8.58951746e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8945 5.1795 -0.2183 5.2607 -147.4260 -108.8799 -115.5980 -6.9647 0.7735 -0.5788 -23.4580 15.0880 8.3700 -6.9647 0.7735 -0.5788 -78.7855 94.2960 5.5709 -28.3527 98.3628 0.5356 32.1653 16.3063 0.5736 1.0260 -12827.8522 -1234.4031 -360.4931 -268.5995 112.1120 -70.0081 18.0607 81.7518 28.9635 -2208.9221 -1959.8764 -302.2045 10.2042 30.6608 -30.4639 0 -1569.2706121 3.245E-9 1.028E-4 -17.4404862,11.2175933,6.2228929,-5.1781105,0.5750814,-0.4303579 C01 [X(C14H12Cl2N2)] -0.351931 2.0377889 -0.0858952 @ -0.000023008 -0.000033772 -0.000019064 0.000035464 -0.000006162 -0.000002334 -0.000301985 -0.000010193 -0.000217951 -0.000057754 0.000016131 -0.000115075 0.000290682 -0.000034791 0.000070827 0.000288840 -0.000035902 0.000572155 -0.000248515 0.000064304 -0.000101164 -0.000089911 -0.000004097 -0.000054260 -0.000041131 -0.000108929 -0.000072939 -0.000169008 0.000032403 -0.000086701 0.000044022 0.000062734 -0.000005582 0.000062682 0.000120837 0.000041703 0.000125439 -0.000019922 0.000030876 0.000187773 -0.000050395 -0.000033209 -0.000028666 -0.000022258 0.000009411 -0.000123302 0.000021769 -0.000006798 -0.000129607 0.000029226 -0.000007882 0.000045159 -0.000008221 0.000005100 0.000002375 -0.000007363 -0.000039713 -0.000021910 0.000014651 0.000032922 0.000055594 0.000042245 0.000049827 0.000018435 -0.000021681 -0.000017186 0.000093321 0.000016563 -0.000026882 0.000012463 -0.000043402 -0.000009554 -0.000014196 0.000003477 0.000016677 -0.000011687 -0.000019609 -0.000026469 -0.000019634 0.000000344 0.000012593 -0.000017998 0.000007650 -0.000007895 0.000017501 -0.000004874 0.000012609 0.000018563 -0.000000766 -0.000004042 267.06919999999985 AuxInfo=1/0/N:10,11,12,16,17,8,9,13,14,6,15,18,5,7,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:30ClClNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s5;s6;s8;s9;s7;s7;s1s11s12;s13;s14;s2s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000031158 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.06919999999985 0 1 AuxInfo=1/0/N:10,11,12,16,17,8,9,13,14,6,15,18,5,7,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:30ClClNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s5;s6;s8;s9;s7;s7;s1s11s12;s13;s14;s2s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25727.inp" -scrdir="/scratch/" chk=000031158-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031158 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 35 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 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 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| 0.000582 0.000105 0.037940 0.013179 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.689915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.9060071672 220 504 220 72 72 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 0 267.06919999999985 AuxInfo=1/0/N:10,11,12,16,17,8,9,13,14,6,15,18,5,7,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:30ClClNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s5;s6;s8;s9;s7;s7;s1s11s12;s13;s14;s2s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.619680 0.000000 6.061912 8.270262 0.000000 7.040411 6.069126 2.360473 0.000000 4.643200 9.063804 1.420774 2.996974 0.000000 7.087532 6.902102 1.395394 1.311725 2.555517 0.000000 8.308489 4.651780 3.679678 1.418930 4.415883 2.393655 0.000000 4.105986 10.465758 2.425853 4.397278 1.423391 3.776710 5.814020 0.000000 4.119123 8.714156 2.504649 2.922097 1.421338 3.112097 4.226757 2.455473 0.000000 8.478507 6.752309 2.458384 2.512098 3.847403 1.527878 2.932954 4.835031 4.610735 0.000000 2.796483 11.423662 3.730364 5.401066 2.462550 5.002856 6.809124 1.408193 2.842063 6.180144 0.000000 2.800765 9.843851 3.776913 4.282573 2.451274 4.518696 5.513674 2.820821 1.411910 6.004542 2.455306 0.000000 9.019985 4.113925 4.563147 2.466854 5.281121 3.317622 1.423107 6.651354 5.042451 3.634388 7.616153 6.258437 0.000000 9.054193 4.113911 4.548379 2.468919 5.284564 3.294416 1.423297 6.653063 5.064222 3.593893 7.628911 6.289803 2.449941 0.000000 1.826057 11.126154 4.236125 5.335031 2.817144 5.282241 6.663969 2.425073 2.438242 6.655212 1.408901 1.406605 7.429148 7.454842 0.000000 10.307006 2.799786 5.911812 3.759610 6.662317 4.604792 2.464515 8.043920 6.366786 4.680762 9.001347 7.539168 1.411744 2.831140 8.761962 0.000000 10.336968 2.799745 5.900576 3.761091 6.665151 4.588278 2.464773 8.045447 6.384087 4.649661 9.012226 7.565240 2.831303 1.411834 8.783797 2.458290 0.000000 10.891304 1.828157 6.455987 4.241143 7.236503 5.100043 2.823624 8.637606 6.924320 5.089552 9.605629 8.099007 2.430482 2.430386 9.349981 1.408340 1.408251 0.000000 6.514008 8.899116 1.020699 3.236736 2.067426 2.047108 4.440241 2.518649 3.375779 2.501181 3.924648 4.518690 5.271734 5.248038 4.720286 6.581665 6.562887 7.117874 0.000000 4.961615 10.905352 2.639903 4.909107 2.190897 4.029652 6.287066 1.097712 3.453039 4.778323 2.165133 3.918506 7.115389 7.106607 3.417440 8.497283 8.490075 9.086500 2.282365 0.000000 4.987728 7.692013 2.744606 2.198924 2.170387 2.824160 3.336283 3.438829 1.091024 4.345119 3.932961 2.186995 4.138408 4.164763 3.435510 5.402890 5.423121 5.926195 3.744301 4.348217 0.000000 8.561470 7.784922 2.544788 3.415327 3.951120 2.203443 4.015297 4.646041 4.986557 1.103572 6.047483 6.311203 4.703190 4.626655 6.742932 5.752610 5.690383 6.162294 2.132511 4.343343 4.946723 0.000000 9.109628 6.232899 3.221256 2.823954 4.544998 2.170463 2.878367 5.577602 5.181773 1.103201 6.893557 6.576172 3.738280 3.085143 7.302520 4.553188 4.032769 4.656737 3.316391 5.548542 4.798428 1.789428 0.000000 9.053457 6.363501 3.170799 2.864059 4.493745 2.170757 2.973217 5.503813 5.155405 1.104116 6.821745 6.542536 3.219720 3.818283 7.247801 4.176037 4.655100 4.785672 3.240882 5.461050 4.799113 1.789626 1.774878 0.000000 2.927481 12.483343 4.603297 6.437161 3.455243 5.938887 7.852383 2.178223 3.935546 7.004785 1.093496 3.445203 8.652972 8.663530 2.179440 10.046802 10.055988 10.661035 4.613967 2.496797 5.026456 6.740952 7.735207 7.653526 0.000000 2.930750 9.819926 4.672574 4.722003 3.442922 5.209934 5.783102 3.914698 2.174597 6.732251 3.444035 1.093895 6.447752 6.489369 2.174750 7.627646 7.662832 8.154782 5.494770 5.012365 2.523185 7.159060 7.232960 7.212383 4.345380 0.000000 8.691901 4.975852 4.440645 2.691435 5.073680 3.383093 2.179036 6.369044 4.866283 3.788797 7.294921 6.025342 1.095008 3.441039 7.129122 2.176149 3.926100 3.425372 5.121719 6.828511 4.069170 4.752094 4.182831 3.226868 8.301323 6.246371 0.000000 8.754410 4.975659 4.414479 2.695209 5.080402 3.343576 2.179603 6.372636 4.906116 3.721085 7.318697 6.082670 3.441287 1.095127 7.176383 3.926032 2.175999 3.425184 5.079381 6.812939 4.116306 4.618417 3.099118 4.229999 8.321062 6.321747 4.343954 0.000000 10.953223 2.928357 6.696270 4.644920 7.424403 5.437343 3.457283 8.775088 7.116027 5.455179 9.707719 8.237777 2.181353 3.925086 9.451580 1.093988 3.446929 2.177410 7.335827 9.219998 6.172430 6.481105 5.424344 4.787617 10.740276 8.289480 2.514005 5.019922 0.000000 11.002714 2.928446 6.678719 4.646959 7.428781 5.412640 3.457568 8.777459 7.143151 5.408163 9.725372 8.279636 3.925263 2.181465 9.487086 3.446999 1.094005 2.177410 7.306083 9.208215 6.203461 6.383479 4.639609 5.513991 10.755303 8.346295 5.020003 2.513688 4.346410 0.000000 C14H12Cl2N2 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 0 267.06919999999985 AuxInfo=1/0/N:10,11,12,16,17,8,9,13,14,6,15,18,5,7,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2/rA:30ClClNN2C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s5;s6;s8;s9;s7;s7;s1s11s12;s13;s14;s2s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9075919 0.1039021 0.0965341 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= 9870 NPrTT= 49240 LenC2= 8164 LenP2D= 26086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.32D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1568.97399154301 -1569.00786467762 -0.033873134612 -1569.16279683494 -0.154932157324 -1568.48621901952 0.676577815425 -1569.19348586325 -0.707266843734 -1569.26854647506 -0.075060611813 -1569.27015658126 -0.001610106201 -1569.27037315366 -0.000216572397 -1569.27044791594 -0.000074762280 -1569.27045315072 -0.000005234775 -1569.27060680907 -0.000153658355 -1569.27060683015 -0.000000021077 -1569.27060682951 0.000000000636 -1569.27060723184 -0.000000402330 -1569.27060727158 -0.000000039734 -1569.27060727263 -0.000000001051 -1569.27060727271 -0.000000000083 -1569.27060727273 -0.000000000020 -1569.27060727270 0.000000000035 -1569.27060727 19 1.563375163443e+03 -6.346638283402e+03 1.888086505519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064275. IVT= 167250 IEndB= 167250 NGot= 4160749568 MDV= 3865082114 LenX= 3865082114 LenY= 3865033273 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= 24310 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= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906127. 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= 24310 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= 1.15D-14 1.08D-09 XBig12= 6.48D+02 1.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 9.30D+01 1.82D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 7.39D-01 1.43D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 1.24D-03 5.93D-03. 74 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 2.41D-07 4.91D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 3.04D-11 5.02D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 3.71D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.821 6.719 155.298 -0.290 0.735 114.086 533.963 24.794 294.475 -1.071 2.508 218.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1398.400S Mon May 1 11:17:38 2017 -100.70087 -100.69742 -14.05683 -13.99704 -10.00512 -9.96829 -9.96587 -9.96158 -9.95087 -9.92730 -9.92692 -9.92290 -9.92216 -9.92059 -9.92052 -9.91521 -9.91502 -9.91232 -9.17989 -9.17644 -7.00562 -7.00216 -6.99190 -6.99163 -6.98845 -6.98823 -0.91282 -0.84912 -0.80857 -0.80125 -0.76296 -0.75011 -0.70313 -0.69536 -0.68902 -0.66221 -0.66016 -0.59254 -0.56963 -0.56428 -0.55460 -0.52166 -0.50539 -0.47752 -0.44211 -0.43685 -0.43258 -0.42485 -0.41625 -0.40865 -0.40618 -0.39728 -0.39076 -0.38701 -0.37784 -0.36938 -0.35091 -0.34335 -0.33799 -0.33675 -0.32622 -0.32397 -0.29592 -0.28684 -0.26761 -0.26432 -0.24797 -0.24723 -0.24204 -0.23788 -0.19639 -0.19016 -0.05986 -0.05281 -0.04939 -0.03848 -0.01361 -0.01098 -0.01065 0.03246 0.07199 0.09140 0.09179 0.09927 0.10220 0.11668 0.11996 0.13619 0.13930 0.14372 0.15064 0.15248 0.15637 0.15922 0.16034 0.17550 0.19139 0.20834 0.20968 0.22371 0.22477 0.22930 0.23929 0.25996 0.26385 0.28519 0.28996 0.29267 0.29503 0.30145 0.30606 0.31475 0.32125 0.33077 0.33466 0.33992 0.34379 0.35163 0.35328 0.36045 0.36718 0.37035 0.37865 0.38278 0.38511 0.39388 0.40163 0.40307 0.40703 0.41093 0.41841 0.42649 0.42914 0.43877 0.45362 0.45415 0.47187 0.48566 0.49727 0.50041 0.50686 0.51610 0.52432 0.58308 0.58683 0.60351 0.61151 0.61473 0.61974 0.62624 0.63309 0.63671 0.66102 0.66390 0.67983 0.68984 0.69780 0.73777 0.74235 0.74394 0.76425 0.78806 0.78849 0.82102 0.83312 0.88246 0.88542 0.89855 0.92330 0.94170 0.95037 0.95453 0.96705 0.97970 1.02011 1.03349 1.03716 1.06441 1.07093 1.08404 1.09011 1.13870 1.15197 1.16541 1.17893 1.20405 1.23872 1.27964 1.32792 1.35492 1.42525 1.44411 1.48253 1.52166 5.87681 5.88039 5.90852 5.91009 5.91147 5.91523 8.80355 8.80903 22.25655 22.29559 22.43646 22.51715 22.52027 22.56011 22.56500 22.59932 22.61346 22.62853 22.67518 22.68012 22.76078 22.76650 31.48424 31.57105 217.70439 217.71060 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 Cl 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 H H -0.064769 -0.069796 -0.446252 -0.150801 0.431955 0.114179 0.331366 -0.433617 -0.300741 -0.776645 -0.188095 -0.212346 -0.367499 -0.366905 -0.115140 -0.191955 -0.192260 -0.119276 0.303722 0.222530 0.327358 0.215771 0.268788 0.266047 0.254664 0.254314 0.249745 0.249859 0.252908 0.252891 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 Cl N N C C C C C C C C C C C C C C -0.064769 -0.069796 -0.142530 -0.150801 0.431955 0.114179 0.331366 -0.211087 0.026618 -0.026040 0.066569 0.041967 -0.117754 -0.117046 -0.115140 0.060953 0.060631 -0.119276 0.00000 3.22447549e-01 2.04428053e+00 -2.31692250e-02 3.35821471e+02 6.71902710e+00 1.55298233e+02 -2.89754213e-01 7.35280277e-01 1.14085865e+02 -49.7866 -6.0385 -0.0021 -0.0008 0.0017 2.4748 5.0728 9.6973 31.5147 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 -49.7734 8.6931 31.4878 33.1688 62.2980 81.6515 91.3223 163.1901 172.2314 187.6608 257.4084 285.2714 303.6022 321.3306 331.0222 385.5694 407.6206 413.7809 439.2637 451.5258 501.9116 506.0644 557.1706 562.3236 593.1441 623.2799 626.4621 630.8045 685.7087 704.7548 714.4069 757.1863 811.3122 816.4604 827.7166 836.6919 847.4569 935.2830 937.5500 950.6760 952.8657 986.9656 992.5155 993.4301 1007.4880 1038.1410 1068.2542 1071.3040 1098.7952 1109.9890 1169.5347 1179.3078 1193.6560 1243.1454 1282.4051 1292.3510 1323.2076 1345.5429 1373.8300 1395.8925 1398.7590 1403.5494 1454.4891 1459.6778 1474.8137 1484.9347 1520.4719 1569.3972 1594.2355 1597.0038 1606.7392 1649.7127 2997.5777 3090.9728 3098.1994 3116.2227 3144.4745 3146.1038 3164.9610 3168.9381 3172.6392 3172.7386 3186.7088 3555.9106 1.1906 2.9785 10.2383 5.0907 3.4768 7.4475 9.1202 5.9174 5.1196 9.1980 7.4905 4.9744 5.9336 6.2081 5.0300 7.2917 3.0212 3.0445 5.1145 5.4205 3.2801 2.7691 2.9568 5.1370 1.2552 6.7187 7.1820 5.7163 5.6045 3.5087 3.5629 5.7140 1.4202 1.2437 1.8433 4.0161 1.3836 1.3547 1.3281 6.4657 1.3491 1.3040 4.2133 3.8651 1.5366 1.5484 2.6463 2.4828 1.3290 1.3402 1.2426 1.1453 2.6124 3.2585 1.2587 1.3141 2.4444 5.2742 4.8388 3.9443 1.3599 3.0636 1.0635 1.6211 1.7767 1.7639 2.3428 7.8459 6.0224 5.1527 6.1714 6.2121 1.0364 1.0983 1.1001 1.0902 1.0889 1.0886 1.0906 1.0960 1.0971 1.0949 1.0960 1.0762 0.0017 0.0001 0.0060 0.0033 0.0080 0.0293 0.0448 0.0928 0.0895 0.1908 0.2924 0.2385 0.3222 0.3777 0.3247 0.6387 0.2958 0.3071 0.5814 0.6511 0.4868 0.4178 0.5408 0.9570 0.2602 1.5378 1.6607 1.3402 1.5526 1.0268 1.0714 1.9302 0.5508 0.4885 0.7440 1.6565 0.5855 0.6982 0.6878 3.4429 0.7217 0.7484 2.4454 2.2474 0.9190 0.9832 1.7793 1.6789 0.9454 0.9729 1.0014 0.9384 2.1930 2.9669 1.2196 1.2931 2.5216 5.6260 5.3809 4.5281 1.5676 3.5558 1.3256 2.0351 2.2769 2.2916 3.1910 11.3857 9.0184 7.7427 9.3869 9.9610 5.4866 6.1826 6.2213 6.2374 6.3434 6.3485 6.4363 6.4849 6.5061 6.4938 6.5578 8.0174 1.1611 0.2000 0.5129 0.1811 1.4309 0.0028 0.5513 2.6664 0.4726 0.2622 1.4939 4.0102 0.0806 0.3370 0.0531 13.8435 0.0025 0.0044 28.6344 0.3240 9.9116 39.6218 4.5325 17.5176 51.6403 10.9327 0.3495 8.9214 36.4676 0.7879 15.3290 2.0910 43.2896 0.4090 67.8361 8.3620 49.5355 0.6839 0.1946 11.1458 0.0293 2.2869 56.5418 12.7350 2.0200 7.2018 49.2487 29.8093 14.2975 20.0522 46.7597 5.0065 125.9936 25.8585 0.0003 7.9764 5.9194 0.7971 145.0938 0.4556 52.7044 6.3157 21.2806 133.6915 242.1248 59.0943 571.2869 0.1668 96.2306 28.1364 36.7546 680.0438 12.6491 10.6481 23.5933 16.2059 4.4855 9.3593 2.6615 9.1609 0.6999 2.9333 18.9504 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