Gaussian 09 GINC-KIMIK2073 CBGUSER 000256440 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.61899999999986 0 1 AuxInfo=1/0/N:19,16,17,13,15,10,14,18,12,7,8,6,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s1s5;s4s10;s7;s11s12;s8;s13;s15s16;s3s4;s18;s10;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2356.inp" -scrdir="/scratch/" chk=000256440.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256440 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 5 6 6 7 7 8 8 10 10 11 12 13 13 14 15 15 16 16 17 18 19 19 19 11 9 18 12 18 26 6 7 11 9 10 8 13 9 15 12 20 14 14 16 21 22 17 23 17 24 25 19 27 28 29 1.7227 1.2014 1.2105 1.4242 1.423 1.0231 1.4343 1.4754 1.3813 1.5186 1.3714 1.432 1.3835 1.4984 1.3805 1.4263 1.1003 1.4077 1.4029 1.4123 1.0876 1.0897 1.4112 1.0908 1.3911 1.091 1.0889 1.501 1.0986 1.105 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 12 18 6 6 7 5 5 9 5 5 8 7 7 9 2 2 6 6 6 12 1 1 5 4 4 10 7 7 16 11 11 12 8 8 17 13 13 17 15 15 16 3 3 4 18 18 18 27 27 28 4 4 4 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 26 26 7 11 11 9 10 10 8 13 13 9 15 15 6 8 8 12 20 20 5 14 14 10 14 14 16 21 21 12 22 22 17 23 23 17 24 24 16 25 25 4 19 19 27 28 29 28 29 29 126.2253 115.5703 118.2043 108.701 117.927 133.372 108.7893 122.9189 128.2919 108.3047 131.6412 120.0541 109.7363 121.392 128.8717 127.1134 128.4179 104.4687 117.8369 121.1523 121.0108 121.4931 117.5395 120.9675 122.0358 117.495 120.4692 118.344 121.9811 119.6749 119.8805 118.9689 121.1506 118.2705 120.9007 120.8288 121.4394 118.7483 119.8123 120.5001 119.3064 120.1936 122.1457 124.5153 113.339 112.7625 109.636 112.76 106.6086 108.1059 106.6069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 7 7 15 15 7 7 9 9 6 6 20 20 1 1 5 5 4 4 10 10 7 7 21 21 8 8 23 23 13 13 24 24 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 14 10 14 3 19 3 19 9 10 9 10 8 13 8 13 1 14 1 14 2 8 2 8 12 20 12 20 9 15 9 15 16 21 16 21 2 6 2 6 17 23 17 23 4 14 4 14 12 22 12 22 11 22 11 22 17 24 17 24 16 25 16 25 15 25 15 25 27 28 29 27 28 29 0.063 -179.9419 -179.9477 0.0475 -0.0057 179.9951 -179.9948 0.006 -0.0004 179.9999 179.9999 0.0002 0.0004 -179.9998 -179.9999 -0.0001 179.9996 -0.0007 0.0 179.9996 -179.9959 0.0002 0.0038 179.9999 0.0014 -179.9951 -179.9983 0.0052 -0.0003 180.0 179.9999 0.0001 180.0 0.0 -0.0002 179.9998 179.9961 0.0001 -0.0042 179.9998 0.0 179.9996 -179.9996 0.0 179.9926 -0.0024 -0.0109 179.9941 179.9994 -0.0014 -0.0003 179.9989 -179.9933 0.0075 0.0019 -179.9973 0.0001 -180.0 -179.9999 0.0 -0.0001 179.9997 -179.9997 0.0001 0.0 -179.9998 -179.9998 0.0003 118.6216 0.0132 -118.5914 -61.3792 -179.9876 61.4078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8304 LenP2D= 27120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.99D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00653 0.00752 0.01008 0.01210 0.01372 0.01380 0.01387 0.01452 0.01600 0.01686 0.01716 0.01737 0.01797 0.01966 0.02017 0.02019 0.02072 0.02080 0.02126 0.02129 0.02182 0.02187 0.02204 0.02214 0.07132 0.07501 0.14154 0.15297 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16048 0.18433 0.21996 0.22610 0.23135 0.23496 0.24040 0.24515 0.24975 0.25000 0.25000 0.25000 0.25042 0.25321 0.28070 0.30469 0.31596 0.31915 0.33163 0.33443 0.33837 0.33900 0.34617 0.34698 0.34759 0.34892 0.34985 0.35349 0.35886 0.36155 0.38030 0.40419 0.41237 0.41407 0.42872 0.43830 0.43951 0.44087 0.45937 0.47253 0.47504 0.49146 0.50231 0.54680 0.85829 1.01385 RFO step: Lambda=-2.25002648D-06. 1 2 3 0.00121789 0.00000127 0.00000000 0.00000095 0.00000031 0.00000031 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 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45395 2.38230 2.38524 2.68153 2.65559 1.93332 2.70479 2.81085 2.64897 2.85665 2.64079 2.70224 2.66092 2.83396 2.65051 2.69819 2.06212 2.66581 2.68632 2.68596 2.06477 2.07087 2.67990 2.06916 2.67495 2.07078 2.06923 2.88802 2.08982 2.07666 2.08983 2.24396 2.01793 2.02130 1.89978 2.03548 2.34793 1.89270 2.16703 2.22346 1.88644 2.30924 2.08750 1.90814 2.12961 2.24543 2.21493 2.23053 1.83773 2.05301 2.12124 2.10893 2.12139 2.04391 2.11788 2.15156 2.04420 2.08743 2.06776 2.11716 2.09827 2.10554 2.07712 2.10053 2.06476 2.09624 2.12218 2.12131 2.07828 2.08359 2.09541 2.09692 2.09085 2.15332 2.14918 1.98068 1.94246 1.89411 1.94244 1.89791 1.88814 1.89789 0.00025 -3.14136 -3.14139 0.00019 -0.00018 -3.14150 3.14146 0.00014 -0.00003 -3.14159 3.14155 -0.00001 0.00002 -3.14157 -3.14156 0.00004 -3.14157 0.00002 0.00001 -3.14159 3.14159 0.00003 -0.00004 3.14159 0.00000 -3.14159 -3.14156 0.00004 0.00000 3.14158 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14159 -3.14158 -0.00002 0.00003 3.14158 0.00001 -3.14158 3.14159 0.00000 3.14159 0.00001 -0.00001 -3.14159 3.14158 -0.00004 -0.00001 3.14156 -3.14158 0.00003 -0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 2.08820 0.00037 -2.08742 -1.05366 -3.14149 1.05390 0.00022 -0.00068 -0.00026 0.00014 -0.00015 -0.00002 0.00036 -0.00009 -0.00028 0.00005 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0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00102 -0.00058 -0.00012 0.00020 0.00064 0.00110 3.45503 2.38145 2.38494 2.68217 2.65515 1.93327 2.70602 2.81049 2.64811 2.85676 2.64035 2.70258 2.66073 2.83374 2.65051 2.69803 2.06226 2.66589 2.68644 2.68603 2.06484 2.07059 2.67994 2.06921 2.67490 2.07078 2.06926 2.88732 2.08982 2.07691 2.08981 2.24330 2.01747 2.02242 1.89960 2.03483 2.34875 1.89262 2.16667 2.22390 1.88649 2.30876 2.08793 1.90838 2.12910 2.24570 2.21499 2.23051 1.83768 2.05349 2.12130 2.10839 2.12038 2.04359 2.11921 2.15120 2.04436 2.08763 2.06766 2.11691 2.09862 2.10455 2.07775 2.10089 2.06493 2.09601 2.12225 2.12117 2.07870 2.08331 2.09558 2.09704 2.09056 2.15296 2.14885 1.98137 1.94352 1.89355 1.94344 1.89732 1.88773 1.89731 0.00022 -3.14139 -3.14150 0.00008 0.00042 3.14106 -3.14105 -0.00040 0.00004 -3.14156 -3.14159 0.00000 0.00002 3.14158 -3.14153 0.00003 -3.14156 0.00002 -0.00001 3.14156 -3.14143 -0.00008 0.00017 3.14152 -0.00001 -3.14159 3.14157 -0.00001 -0.00008 3.14154 3.14154 -0.00003 -3.14155 0.00003 0.00001 3.14159 3.14145 0.00010 -0.00017 -3.14152 0.00002 -3.14159 -3.14155 0.00003 3.14159 0.00001 -0.00002 3.14159 3.14156 -0.00003 -0.00002 3.14157 -3.14158 0.00002 0.00000 -3.14159 0.00001 3.14159 -3.14157 0.00001 0.00000 3.14158 -3.14157 0.00001 -0.00002 3.14159 3.14159 0.00001 2.08718 -0.00021 -2.08754 -1.05346 -3.14085 1.05500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000681 0.000092 0.005656 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157669e-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 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 12 13 13 14 15 15 16 16 17 18 19 19 19 11 9 18 12 18 26 6 7 11 9 10 8 13 9 15 12 20 14 14 16 21 22 17 23 17 24 25 19 27 28 29 1.8277 1.2607 1.2622 1.419 1.4053 1.0231 1.4313 1.4874 1.4018 1.5117 1.3974 1.43 1.4081 1.4997 1.4026 1.4278 1.0912 1.4107 1.4215 1.4213 1.0926 1.0959 1.4181 1.095 1.4155 1.0958 1.095 1.5283 1.1059 1.0989 1.1059 -DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 12 18 6 6 7 5 5 9 5 5 8 7 7 9 2 2 6 6 6 12 1 1 5 4 4 10 7 7 16 11 11 12 8 8 17 13 13 17 15 15 16 3 3 4 18 18 18 27 27 28 4 4 4 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 26 26 7 11 11 9 10 10 8 13 13 9 15 15 6 8 8 12 20 20 5 14 14 10 14 14 16 21 21 12 22 22 17 23 23 17 24 24 16 25 25 4 19 19 27 28 29 28 29 29 128.5695 115.6187 115.8118 108.8491 116.6244 134.5264 108.4434 124.1617 127.3948 108.0849 132.3099 119.6052 109.3283 122.0179 128.6538 126.906 127.7997 105.2942 117.6288 121.5382 120.833 121.5467 117.1075 121.3458 123.2753 117.1238 119.6009 118.4738 121.3041 120.2221 120.6383 119.0104 120.3513 118.3023 120.1058 121.5919 121.5424 119.0765 119.3812 120.0584 120.1449 119.7967 123.3761 123.1391 113.4847 111.2947 108.5245 111.2936 108.7422 108.1822 108.7412 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 18 18 26 26 12 12 26 26 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 7 7 15 15 7 7 9 9 6 6 20 20 1 1 5 5 4 4 10 10 7 7 21 21 8 8 23 23 13 13 24 24 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 12 12 12 12 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 10 14 10 14 3 19 3 19 9 10 9 10 8 13 8 13 1 14 1 14 2 8 2 8 12 20 12 20 9 15 9 15 16 21 16 21 2 6 2 6 17 23 17 23 4 14 4 14 12 22 12 22 11 22 11 22 17 24 17 24 16 25 16 25 15 25 15 25 27 28 29 27 28 0.0146 -179.9865 -179.9883 0.0107 -0.0105 180.0052 -180.0076 0.008 -0.0016 -180.0 -180.0023 -0.0006 0.0009 180.0013 -179.9983 0.0021 -179.9988 0.0009 0.0003 180.0001 -180.0004 0.0017 -0.0021 180.0 -0.0002 -179.9997 180.0018 0.0022 0.0002 179.9995 179.9999 -0.0008 -180.0 0.0 0.0004 180.0004 180.0009 -0.0012 0.0016 -180.0005 0.0004 -179.9994 -180.0004 -0.0002 179.9997 0.0007 -0.0008 180.0003 179.9994 -0.002 -0.0004 179.9983 -179.9995 0.0019 -0.0005 -179.9991 0.0002 180.0001 -179.9997 0.0001 0.0003 180.0 -179.9999 -0.0001 -0.0006 179.9996 179.9996 -0.0002 119.645 0.0213 -119.6004 -60.3705 -179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,10,14,18,12,7,8,6,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s1s5;s4s10;s7;s11s12;s8;s13;s15s16;s3s4;s18;s10;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.274216 0.000000 6.898033 4.886324 0.000000 5.091312 5.533225 2.307267 0.000000 2.713276 3.561369 5.227632 4.240344 0.000000 4.025831 2.439515 4.111611 3.717640 1.434337 0.000000 3.318205 3.561590 6.459272 5.691616 1.475382 2.364551 0.000000 4.699868 2.434266 6.336119 6.090843 2.356794 2.385022 1.431999 0.000000 5.103801 1.201394 4.969214 5.088210 2.401381 1.518607 2.396850 1.498373 0.000000 4.549351 3.095610 2.786684 2.493491 2.464985 1.371423 3.678684 3.729594 2.601552 0.000000 1.722695 4.794464 5.271630 3.714334 1.381313 2.412714 2.623709 3.720892 3.697648 2.827419 0.000000 3.994596 4.498151 2.911378 1.424161 2.817511 2.396222 4.267794 4.725480 3.858650 1.426289 2.432541 0.000000 3.322528 4.812557 7.782027 6.817167 2.608294 3.724560 1.383453 2.439038 3.704321 4.995458 3.343361 5.403944 0.000000 2.681724 5.185477 4.296286 2.416831 2.427051 2.778052 3.863048 4.722155 4.280556 2.455930 1.407670 1.402879 4.729715 0.000000 5.747191 3.114119 7.564276 7.458607 3.672489 3.742781 2.452694 1.380461 2.597502 5.059095 4.995640 6.102953 2.843989 6.076038 0.000000 4.695573 5.174572 8.818918 8.074938 3.835178 4.707365 2.400777 2.771130 4.253968 6.056160 4.726872 6.651264 1.412290 6.092468 2.432969 0.000000 5.732129 4.500157 8.732011 8.353753 4.246667 4.721369 2.794852 2.396375 3.839379 6.088533 5.398640 6.946943 2.445221 6.656703 1.411218 1.391075 0.000000 6.449794 5.669308 1.210525 1.423026 5.241712 4.389607 6.613911 6.748435 5.521955 3.022308 4.966189 2.539399 7.849743 3.769322 8.060122 9.013727 9.110253 0.000000 7.480044 7.149954 2.403682 2.443482 6.612327 5.860127 8.025884 8.231952 7.022539 4.502370 6.157546 3.816010 9.213601 4.835639 9.553415 10.425403 10.579967 1.501046 0.000000 5.649594 2.940601 2.078455 2.761267 3.464499 2.156985 4.517189 4.267133 2.892490 1.100271 3.927674 2.204972 5.881542 3.456321 5.486056 6.819983 6.663345 2.729639 4.217235 0.000000 2.653153 5.723257 8.157965 6.902691 2.945317 4.277526 2.165761 3.440712 4.562314 5.409904 3.220647 5.542479 1.087563 4.620883 3.931267 2.167532 3.421559 8.066650 9.341662 6.395701 0.000000 2.791627 6.271452 4.836853 2.644817 3.401823 3.867667 4.767622 5.742572 5.367655 3.450905 2.157499 2.176473 5.459910 1.089684 7.074229 6.860732 7.553081 4.067505 4.841269 4.368415 5.161856 0.000000 6.763715 2.968842 7.758737 7.962871 4.509143 4.282363 3.446190 2.154577 2.890211 5.487468 5.875393 6.678411 3.934807 6.838973 1.090819 3.423709 2.181562 8.396999 9.897893 5.713348 5.022073 7.878906 0.000000 5.128630 6.260352 9.840856 8.974683 4.749291 5.734110 3.384502 3.862130 5.343576 7.063027 5.472630 7.558353 2.160332 6.871942 3.420205 1.091013 2.152779 9.978717 11.361587 7.867360 2.475483 7.543378 4.323820 0.000000 6.748820 5.245127 9.696869 9.414346 5.333704 5.750414 3.883703 3.382087 4.746599 7.108051 6.483549 8.014393 3.429773 7.745537 2.163694 2.155081 1.088897 10.129132 11.608848 7.619599 4.314959 8.639240 2.503261 2.481120 0.000000 5.040196 6.465808 3.196523 1.023146 4.742864 4.477524 6.218178 6.794673 5.923701 3.379676 3.938272 2.081563 7.219370 2.533916 8.174439 8.545611 8.962344 2.109041 2.546248 3.768179 7.154799 2.314359 8.759196 9.374951 10.040659 0.000000 7.547678 7.704738 3.132387 2.768540 6.916790 6.282429 8.349585 8.648929 7.506380 4.967479 6.344844 4.138591 9.480480 4.993046 9.985009 10.728844 10.956347 2.176266 1.098600 4.795790 9.536903 4.855852 10.378864 11.630509 11.998103 2.618948 0.000000 8.471262 7.444387 2.558668 3.383037 7.383122 6.478093 8.743594 8.798021 7.488174 5.107218 7.067584 4.661378 9.990726 5.799867 10.070106 11.140581 11.181526 2.142205 1.105037 4.601870 10.201073 5.895194 10.308704 12.115342 12.177551 3.626689 1.766925 0.000000 7.548620 7.703837 3.132220 2.768718 6.916946 6.282160 8.349643 8.648621 7.505820 4.967099 6.345420 4.138772 9.480731 4.993752 9.984619 10.728948 10.956169 2.176246 1.098613 4.794975 9.537403 4.857013 10.378258 11.630731 11.997865 2.619342 1.778776 1.766917 0.000000 0.6223887 0.2136170 0.1591931 -9.99183 -9.97577 -9.97527 -9.93197 -9.93127 -9.92944 -9.92139 -9.91857 -9.91777 -9.91525 -9.91460 -9.91448 -9.91441 -9.91391 -9.20243 -7.02761 -7.01435 -7.01376 -0.99855 -0.99000 -0.87986 -0.84717 -0.81246 -0.78203 -0.74284 -0.70222 -0.69764 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97451 1.00930 1.08938 0.91686 1.79975 1.78710 1.80222 0.22690 0.22805 0.22753 0.89199 0.73036 0.91503 0.86400 0.60496 0.95956 1.13244 0.85919 0.97663 0.83843 1.33787 1.11240 0.95381 0.37626 0.18929 0.32855 1.13243 0.85925 0.97179 0.83985 1.30904 1.10020 1.00954 0.39819 0.21927 0.36677 1.15917 0.83110 0.82247 0.76174 0.96060 0.98126 1.16908 0.13702 0.16482 0.49502 1.17425 0.81370 0.74868 0.41415 0.91820 0.91863 0.80342 -0.08979 -0.34188 0.20418 1.17433 0.81360 0.74967 0.49911 0.94177 0.90009 0.77648 -0.10610 -0.21537 0.23874 1.17432 0.81371 0.75595 0.42200 0.91721 0.93108 0.77186 -0.13488 -0.20933 0.21419 1.17430 0.81370 0.75052 0.45725 0.92690 0.91373 0.79144 -0.01882 -0.25418 0.23544 1.17452 0.81358 0.79148 0.30715 0.93464 0.88864 0.69180 0.42117 0.12041 0.16148 1.17429 0.81385 0.74632 0.63241 0.94122 0.95378 0.75079 0.12145 0.24372 0.20362 1.17431 0.81379 0.73870 0.73506 0.93099 0.83410 0.84727 0.11828 -0.07937 0.25385 1.17438 0.81402 0.76604 0.29932 0.81685 0.95675 0.80225 -0.10515 -0.28901 0.19805 1.17433 0.81399 0.75125 0.55037 0.91821 0.96170 0.75836 0.02995 0.21849 0.23448 1.17428 0.81403 0.74412 0.54039 0.90772 0.93025 0.81147 0.21671 0.17111 0.24625 1.17436 0.81395 0.75410 0.57511 0.92869 0.96411 0.73397 0.06296 0.20825 0.21273 1.17441 0.81408 0.75927 0.51470 0.93679 0.93363 0.73917 0.09595 0.02375 0.23603 1.17438 0.81412 0.75534 0.51812 0.94083 0.92202 0.75927 0.13051 -0.02015 0.24211 1.17452 0.81413 0.79673 0.21669 0.91464 0.84787 0.73731 0.04382 0.06650 0.14863 1.17415 0.81429 0.72468 0.72210 0.87754 0.94999 0.93190 0.15342 0.26588 0.20580 0.49593 0.15046 0.51555 0.21327 0.51405 0.23494 0.51488 0.20560 0.51772 0.24830 0.51814 0.24325 0.49717 0.19146 0.50683 0.24816 0.50262 0.22825 0.50682 0.24816 -1.8039 5.0344 0.0030 5.3478 -78.4979 -123.9648 -118.5568 -14.5410 0.0016 -0.0068 28.5086 -16.9583 -11.5503 -14.5410 0.0016 -0.0068 -58.6551 -35.9068 -0.0292 14.1111 26.0298 -0.0052 -10.7451 -29.1240 0.0486 0.0266 -4992.7079 -2132.0206 -130.6558 -241.4763 -0.1517 -82.0970 -1.2378 -0.2741 -1.1535 -1324.5731 -1120.6743 -368.4329 -0.2103 -0.1063 -6.7264 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,10,14,18,12,7,8,6,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s1s5;s4s10;s7;s11s12;s8;s13;s15s16;s3s4;s18;s10;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.432057 0.000000 7.097297 5.012703 0.000000 5.182343 5.565782 2.349383 0.000000 2.826053 3.606099 5.377857 4.281102 0.000000 4.128727 2.482576 4.263117 3.745088 1.431315 0.000000 3.437240 3.611060 6.621795 5.742884 1.487439 2.374194 0.000000 4.816839 2.481077 6.491046 6.129167 2.361740 2.393767 1.429965 0.000000 5.204524 1.260660 5.111626 5.104805 2.388065 1.511672 2.390264 1.499668 0.000000 4.672112 3.119052 2.905690 2.505097 2.499568 1.397444 3.720970 3.759288 2.608417 0.000000 1.827749 4.844073 5.385930 3.728755 1.401774 2.410791 2.664898 3.749216 3.696082 2.845861 0.000000 4.114813 4.526671 2.984877 1.419005 2.864447 2.417048 4.323945 4.763225 3.866179 1.427819 2.460633 0.000000 3.445386 4.879454 7.971872 6.900696 2.648572 3.759906 1.408096 2.452954 3.720369 5.066495 3.418520 5.494304 0.000000 2.771359 5.220222 4.383496 2.423564 2.452011 2.778050 3.903220 4.747101 4.275637 2.462641 1.410684 1.421538 4.805560 0.000000 5.890464 3.149971 7.727158 7.515114 3.704265 3.770672 2.477659 1.402590 2.616087 5.102989 5.054869 6.160430 2.869439 6.128001 0.000000 4.825899 5.236717 9.009040 8.159253 3.879326 4.746227 2.431321 2.792172 4.276541 6.126057 4.807611 6.741069 1.421348 6.171935 2.454749 0.000000 5.885045 4.546133 8.912723 8.432035 4.294926 4.761187 2.833342 2.421678 3.863345 6.151101 5.481964 7.028935 2.475672 6.733997 1.418143 1.415522 0.000000 6.546270 5.761478 1.262212 1.405280 5.314011 4.469402 6.701655 6.837880 5.602591 3.080001 4.993804 2.544579 7.962460 3.775028 8.166098 9.131978 9.229615 0.000000 7.543753 7.276524 2.457207 2.454002 6.689265 5.955415 8.120705 8.338665 7.127708 4.580724 6.177871 3.835361 9.328347 4.836551 9.679965 10.550257 10.714472 1.528272 0.000000 5.763307 2.946482 2.214283 2.776886 3.486316 2.176903 4.545244 4.285800 2.898962 1.091227 3.937033 2.196949 5.936590 3.457491 5.513510 6.872527 6.706407 2.815991 4.336017 0.000000 2.756291 5.791262 8.344760 6.988488 2.981708 4.308979 2.185258 3.454428 4.575272 5.481110 3.295570 5.636452 1.092629 4.700589 3.961948 2.185747 3.461022 8.171939 9.442319 6.451741 0.000000 2.854388 6.311243 4.898435 2.641346 3.432553 3.873830 4.816082 5.775399 5.369131 3.459611 2.165724 2.189974 5.545916 1.095856 7.136169 6.952697 7.643124 4.043738 4.797848 4.371631 5.253893 0.000000 6.902067 2.970844 7.888417 7.992273 4.527494 4.292749 3.465275 2.169529 2.897194 5.504196 5.918598 6.708074 3.964212 6.869625 1.094951 3.456930 2.199309 8.480064 10.007977 5.712858 5.056784 7.919651 0.000000 5.260051 6.326081 10.039921 9.072213 4.803046 5.780228 3.422251 3.887954 5.371101 7.142589 5.567399 7.661839 2.175976 6.967175 3.443317 1.095809 2.174060 10.105092 11.492019 7.928205 2.503901 7.654001 4.360491 0.000000 6.903392 5.297998 9.883293 9.498510 5.388357 5.798776 3.928182 3.419536 4.784028 7.177040 6.572920 8.101987 3.461166 7.828906 2.183983 2.177877 1.094989 10.256630 11.753161 7.669556 4.355489 8.735609 2.541681 2.497275 0.000000 5.103029 6.496065 3.221563 1.023071 4.773486 4.494431 6.260759 6.824818 5.931648 3.387192 3.940932 2.077417 7.295002 2.532755 8.225659 8.623792 9.036409 2.067241 2.506293 3.781308 7.233343 2.300409 8.785096 9.467988 10.120660 0.000000 7.551923 7.800256 3.181192 2.758508 6.948122 6.336326 8.397775 8.712350 7.571757 5.011902 6.317802 4.125736 9.545999 4.952279 10.069742 10.805453 11.046424 2.187732 1.105887 4.885216 9.586721 4.769566 10.450798 11.711792 12.098096 2.557816 0.000000 8.539188 7.578289 2.567471 3.372523 7.461183 6.576973 8.842825 8.913388 7.604388 5.179686 7.086589 4.667771 10.109643 5.794362 10.205523 11.271333 11.322996 2.147183 1.098919 4.719167 10.304121 5.846045 10.429296 12.250679 12.330508 3.575431 1.792087 0.000000 7.552187 7.799893 3.180949 2.758591 6.948116 6.336181 8.397731 8.712178 7.571504 5.011727 6.317940 4.125760 9.546020 4.952473 10.069537 10.805419 11.046289 2.187719 1.105889 4.884897 9.586833 4.769931 10.450516 11.711799 12.097937 2.558062 1.791430 1.792077 0.000000 0.5982828 0.2078771 0.1544262 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8265 LenP2D= 26929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.09D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.42718625342 -1241.32294833116 0.104237922258 -1241.63407400822 -0.311125677061 -1241.66948735795 -0.035413349726 -1241.77414851069 -0.104661152740 -1241.77887335557 -0.004724844879 -1241.78002352214 -0.001150166569 -1241.78022247260 -0.000198950458 -1241.78024537226 -0.000022899666 -1241.78024768182 -0.000002309558 -1241.78025556291 -0.000007881088 -1241.78025571095 -0.000000148045 -1241.78025571219 -0.000000001241 -1241.78025594288 -0.000000230688 -1241.78025596034 -0.000000017456 -1241.78025596073 -0.000000000394 -1241.78025596081 -0.000000000078 -1241.78025596080 0.000000000005 -1241.78025596084 -0.000000000032 -1241.78025596 19 1.237718887786e+03 -5.738899718889e+03 1.847607954913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.09693211e-01 1.98069127e+00 1.18219189e-03 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020312305 0.043905760 0.000059144 -0.017365965 -0.085976044 -0.000114897 0.019129928 -0.071338732 -0.000017175 0.001426779 -0.003539249 0.000001275 0.003859814 -0.018090727 -0.000021221 0.018580308 0.008352255 0.000018185 -0.012547888 -0.010857833 -0.000015770 -0.009479286 0.008981561 0.000013186 0.012680661 0.082289301 0.000104840 -0.016666338 -0.012375182 -0.000018995 -0.020485462 -0.020906950 -0.000032515 -0.015780075 -0.005952290 -0.000013772 0.009937169 0.011527260 0.000016589 0.002119838 0.001115707 -0.000001756 0.008827713 -0.009450566 -0.000011123 0.004892311 0.013176843 0.000017815 0.007917477 -0.013302424 -0.000016457 -0.008124597 0.070573411 0.000018547 -0.019876890 -0.004766618 -0.000009948 0.002853754 0.006663000 0.000007846 -0.000577083 0.002707744 0.000003324 -0.002640972 0.003068226 0.000004051 -0.000470218 -0.003088254 -0.000004137 0.003038282 0.001456157 0.000002483 0.004370430 -0.000977674 -0.000000504 -0.002023648 -0.001800330 0.000002981 0.001181380 0.004052621 0.003498498 0.003726047 0.000503818 0.000001197 0.001184225 0.004049207 -0.003491692 0.085976044 0.019093391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.79738135772 -1241.79743062434 -0.000049266620 -1241.79742494729 0.000005677050 -1241.79743202924 -0.000007081949 -1241.79747895164 -0.000046922394 -1241.79747865764 0.000000293999 -1241.79747912530 -0.000000467659 -1241.79747927473 -0.000000149436 -1241.79747930859 -0.000000033860 -1241.79747930970 -0.000000001110 -1241.79747930980 -0.000000000100 -1241.79747930985 -0.000000000050 -1241.79747930985 0.000000000005 -1241.79747931 13 1.236729975300e+03 -5.697407765664e+03 1.827363129474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.03431 -0.12559 0.25784 -0.01216 0.01581 -0.25402 -0.15781 -0.11629 0.03211 -0.09292 -0.28125 -0.07160 -0.02434 -0.23974 -0.18435 -0.13358 -0.15406 -0.25764 0.04265 0.47000 -0.01131 -0.09522 0.03013 -0.12559 0.02325 -0.01668 0.08432 0.24480 -0.11131 0.06398 -0.07009 -0.22767 -0.57965 0.08179 -0.30277 -0.57797 0.25683 -0.70371 0.46046 0.22937 0.38469 0.49693 -0.59471 0.20703 -0.34113 0.05641 -1.91606 0.45755 -0.90267 0.30239 -0.33611 0.26955 -0.42923 -0.14287 0.19504 -0.02947 0.08021 0.27401 -0.11529 -0.09061 0.24180 -0.30132 0.08559 -0.07274 -0.13894 -0.05612 -0.00264 -0.00428 0.00789 -0.01720 -0.03081 -0.10427 -0.00704 0.01513 -0.00599 -0.00649 -0.12752 -0.00524 0.01165 -0.00509 0.00023 0.00354 0.00079 -0.00108 -0.00362 0.00362 -0.00797 0.00288 -0.00346 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22401 0.97483 1.00971 1.09020 0.92396 1.79966 1.78537 1.80243 0.22731 0.22872 0.22782 0.88587 0.70142 0.91394 0.89628 0.63473 0.97751 1.13256 0.85910 0.98085 0.86433 1.33768 1.07237 0.94632 0.39479 0.21410 0.34189 1.13253 0.85918 0.97518 0.86427 1.31260 1.05538 1.00766 0.42312 0.22992 0.38030 1.15915 0.83111 0.82395 0.75052 0.96540 0.98665 1.16682 0.12500 0.16075 0.48587 1.17429 0.81372 0.74927 0.43973 0.91444 0.91086 0.79833 -0.10519 -0.34365 0.20899 1.17434 0.81365 0.74914 0.50916 0.93343 0.89614 0.77991 -0.10429 -0.22477 0.24178 1.17435 0.81374 0.75432 0.44785 0.90602 0.92689 0.77067 -0.13601 -0.20541 0.21580 1.17432 0.81374 0.74946 0.47240 0.91910 0.91090 0.79066 -0.02063 -0.26501 0.23714 1.17460 0.81361 0.78926 0.35161 0.92581 0.87189 0.67961 0.43125 0.10554 0.17666 1.17432 0.81388 0.74819 0.63040 0.92742 0.95650 0.74652 0.14398 0.23398 0.20144 1.17446 0.81381 0.73510 0.77826 0.91651 0.78741 0.83607 0.09493 -0.07830 0.24902 1.17439 0.81406 0.76523 0.30632 0.81528 0.95054 0.80406 -0.10753 -0.28345 0.20096 1.17437 0.81401 0.75174 0.56253 0.90790 0.95648 0.75210 0.03507 0.21607 0.23498 1.17431 0.81405 0.74534 0.55110 0.90567 0.92475 0.80445 0.20332 0.16318 0.24831 1.17439 0.81398 0.75457 0.58347 0.91814 0.96136 0.72894 0.06560 0.20249 0.21359 1.17445 0.81410 0.75958 0.52633 0.93201 0.92452 0.73395 0.09139 0.02200 0.23961 1.17441 0.81415 0.75552 0.53181 0.93739 0.91216 0.75320 0.12560 -0.01643 0.24509 1.17459 0.81417 0.79510 0.24747 0.89922 0.83925 0.72698 0.06528 0.05786 0.16218 1.17418 0.81430 0.72463 0.72808 0.86763 0.94719 0.92644 0.15498 0.26149 0.19976 0.49974 0.14379 0.51277 0.21600 0.51081 0.24003 0.51216 0.20657 0.51508 0.25276 0.51485 0.24792 0.49715 0.18512 0.50457 0.25605 0.50440 0.22161 0.50457 0.25602 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.047600 -0.143988 -0.240128 -0.455221 0.439208 0.231505 0.331785 0.217934 -0.319837 -0.576613 -0.307281 0.560129 -0.405254 -0.534495 -0.416530 -0.217939 -0.232913 0.217899 -0.798692 0.356469 0.271223 0.249160 0.281276 0.232164 0.237232 0.317727 0.239381 0.273990 0.239408 0.00000 -5.42097163e-01 2.08745307e+00 2.12565257e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3779 5.3058 0.0054 5.4818 -78.4943 -126.6813 -119.2836 -16.4259 -0.0111 -0.0110 29.6588 -18.5283 -11.1306 -16.4259 -0.0111 -0.0110 -37.1576 -37.5862 -0.0118 17.3422 35.3112 0.0473 -10.5789 -29.2523 0.0584 0.0416 -5151.8890 -2232.9335 -132.2027 -292.6383 -0.4248 -92.0411 -1.2460 -0.3474 -1.1538 -1379.1592 -1155.6388 -383.5288 -0.2790 -0.1768 -9.7805 0 -1241.7974793 4.907E-9 1.928E-4 22.050598,-13.775306,-8.275292,-12.2122218,-0.0082602,-0.0081769 C01 [X(C15H10Cl1N1O2)] -0.5420972 2.0874531 0.0021257 @ 0.000125107 0.000185239 0.000000154 0.000140231 0.000667393 -0.000001098 -0.000011596 0.000259208 0.000012105 -0.000363619 -0.000123607 0.000007664 0.000326560 0.000755369 0.000000877 -0.000385787 -0.000382391 -0.000003418 0.000032551 0.000021939 0.000000706 -0.000129039 -0.000175118 -0.000002903 -0.000060965 -0.000694209 0.000005921 0.000155675 0.000171798 0.000001139 -0.000087045 -0.000724474 -0.000001046 0.000238381 -0.000111336 0.000000185 -0.000095668 0.000007100 0.000000283 -0.000144142 0.000304647 0.000000488 0.000013373 0.000066365 -0.000000443 0.000046088 0.000017777 0.000000154 -0.000003453 0.000014175 0.000000109 0.000001411 -0.000162093 -0.000032969 0.000373220 0.000026238 0.000010077 -0.000056592 -0.000030477 -0.000000384 -0.000034514 0.000029976 -0.000000124 0.000021229 -0.000054755 -0.000000467 -0.000008173 -0.000019902 0.000000050 0.000022766 -0.000021250 -0.000000150 0.000021121 0.000014878 0.000000124 0.000090452 0.000021696 0.000002198 -0.000093022 -0.000003029 -0.000017195 -0.000045308 -0.000056637 0.000000520 -0.000089240 -0.000004521 0.000017441 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,10,14,18,12,7,8,6,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s1s5;s4s10;s7;s11s12;s8;s13;s15s16;s3s4;s18;s10;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000256440 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:19,16,17,13,15,10,14,18,12,7,8,6,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s1s5;s4s10;s7;s11s12;s8;s13;s15s16;s3s4;s18;s10;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2803.inp" -scrdir="/scratch/" chk=000256440-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256440 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000776 0.000193 0.004001 0.001234 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.409419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.5172195725 218 508 218 70 70 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 29 29 29 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,10,14,18,12,7,8,6,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s1s5;s4s10;s7;s11s12;s8;s13;s15s16;s3s4;s18;s10;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.432056 0.000000 7.097297 5.012703 0.000000 5.182343 5.565782 2.349383 0.000000 2.826053 3.606098 5.377857 4.281103 0.000000 4.128727 2.482576 4.263117 3.745088 1.431315 0.000000 3.437239 3.611060 6.621796 5.742884 1.487439 2.374195 0.000000 4.816838 2.481077 6.491046 6.129167 2.361740 2.393768 1.429966 0.000000 5.204524 1.260660 5.111626 5.104805 2.388065 1.511673 2.390264 1.499668 0.000000 4.672112 3.119052 2.905689 2.505097 2.499569 1.397444 3.720971 3.759289 2.608417 0.000000 1.827748 4.844074 5.385930 3.728755 1.401775 2.410791 2.664898 3.749216 3.696082 2.845862 0.000000 4.114812 4.526671 2.984877 1.419006 2.864447 2.417048 4.323945 4.763225 3.866179 1.427819 2.460633 0.000000 3.445386 4.879454 7.971872 6.900697 2.648572 3.759907 1.408096 2.452955 3.720369 5.066496 3.418521 5.494305 0.000000 2.771358 5.220222 4.383496 2.423565 2.452011 2.778049 3.903220 4.747101 4.275637 2.462641 1.410684 1.421539 4.805560 0.000000 5.890464 3.149970 7.727158 7.515114 3.704265 3.770673 2.477659 1.402590 2.616087 5.102990 5.054869 6.160430 2.869439 6.128001 0.000000 4.825898 5.236717 9.009040 8.159253 3.879325 4.746227 2.431320 2.792172 4.276540 6.126057 4.807611 6.741069 1.421347 6.171934 2.454748 0.000000 5.885044 4.546133 8.912723 8.432035 4.294926 4.761188 2.833341 2.421678 3.863344 6.151101 5.481964 7.028935 2.475671 6.733996 1.418143 1.415522 0.000000 6.546269 5.761478 1.262212 1.405280 5.314011 4.469401 6.701656 6.837879 5.602591 3.080000 4.993804 2.544579 7.962460 3.775028 8.166098 9.131978 9.229614 0.000000 7.543752 7.276524 2.457207 2.454001 6.689265 5.955414 8.120705 8.338665 7.127708 4.580723 6.177871 3.835361 9.328347 4.836551 9.679965 10.550257 10.714472 1.528273 0.000000 5.763306 2.946482 2.214284 2.776886 3.486316 2.176902 4.545245 4.285800 2.898962 1.091226 3.937034 2.196949 5.936591 3.457491 5.513509 6.872527 6.706407 2.815990 4.336017 0.000000 2.756291 5.791261 8.344760 6.988488 2.981707 4.308978 2.185257 3.454427 4.575271 5.481110 3.295569 5.636451 1.092629 4.700589 3.961947 2.185746 3.461021 8.171939 9.442318 6.451740 0.000000 2.854388 6.311243 4.898435 2.641346 3.432553 3.873830 4.816082 5.775400 5.369131 3.459611 2.165724 2.189973 5.545917 1.095856 7.136169 6.952697 7.643123 4.043738 4.797847 4.371630 5.253893 0.000000 6.902067 2.970843 7.888417 7.992273 4.527493 4.292750 3.465275 2.169528 2.897193 5.504196 5.918598 6.708074 3.964212 6.869625 1.094951 3.456930 2.199309 8.480063 10.007977 5.712858 5.056784 7.919650 0.000000 5.260051 6.326080 10.039921 9.072213 4.803045 5.780228 3.422250 3.887954 5.371100 7.142589 5.567399 7.661839 2.175975 6.967174 3.443317 1.095809 2.174059 10.105092 11.492018 7.928204 2.503901 7.654001 4.360491 0.000000 6.903392 5.297997 9.883293 9.498510 5.388356 5.798776 3.928182 3.419536 4.784028 7.177041 6.572921 8.101987 3.461166 7.828906 2.183982 2.177877 1.094989 10.256629 11.753160 7.669555 4.355489 8.735609 2.541681 2.497275 0.000000 5.103029 6.496065 3.221563 1.023071 4.773486 4.494430 6.260759 6.824818 5.931648 3.387192 3.940932 2.077417 7.295002 2.532755 8.225659 8.623791 9.036409 2.067241 2.506292 3.781308 7.233343 2.300409 8.785095 9.467988 10.120660 0.000000 7.551923 7.800256 3.181192 2.758508 6.948122 6.336326 8.397776 8.712350 7.571757 5.011902 6.317802 4.125736 9.545999 4.952280 10.069742 10.805453 11.046424 2.187732 1.105888 4.885216 9.586721 4.769566 10.450797 11.711791 12.098096 2.557816 0.000000 8.539187 7.578290 2.567471 3.372523 7.461183 6.576973 8.842825 8.913388 7.604388 5.179685 7.086589 4.667771 10.109643 5.794362 10.205523 11.271333 11.322996 2.147183 1.098919 4.719167 10.304120 5.846044 10.429296 12.250678 12.330508 3.575430 1.792086 0.000000 7.552187 7.799893 3.180950 2.758590 6.948116 6.336181 8.397731 8.712179 7.571504 5.011726 6.317941 4.125760 9.546021 4.952473 10.069537 10.805419 11.046288 2.187720 1.105889 4.884897 9.586833 4.769931 10.450516 11.711799 12.097937 2.558062 1.791430 1.792077 0.000000 C15H10ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:19,16,17,13,15,10,14,18,12,7,8,6,11,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5;s7;s2s6s8;s6;s1s5;s4s10;s7;s11s12;s8;s13;s15s16;s3s4;s18;s10;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5982829 0.2078771 0.1544262 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49256 LenC2= 8265 LenP2D= 26929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.09D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.45509511106 -1240.73007054625 0.725024564809 -1241.34013380967 -0.610063263417 -1241.56199080141 -0.221856991740 -1241.74214315626 -0.180152354852 -1241.78080685306 -0.038663696794 -1241.79376881756 -0.012961964503 -1241.79713020096 -0.003361383404 -1241.79741405979 -0.000283858826 -1241.79743602178 -0.000021961993 -1241.79743969274 -0.000003670962 -1241.79744089193 -0.000001199185 -1241.79746371548 -0.000022823554 -1241.79746395166 -0.000000236177 -1241.79746372219 0.000000229468 -1241.79746402772 -0.000000305532 -1241.79746404149 -0.000000013769 -1241.79746404176 -0.000000000264 -1241.79746404187 -0.000000000119 -1241.79746404187 0.000000000008 -1241.79746404 20 1.236729989262e+03 -5.697407789056e+03 1.827363116179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184711. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 9.72D+02 1.98D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 1.95D+02 2.99D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.36D+00 1.66D-01. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.30D-03 6.26D-03. 78 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 2.50D-07 4.69D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 4.04D-11 8.63D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 6.35D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 447 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.778 0.472 210.494 0.002 0.000 73.390 606.601 -26.111 516.192 0.004 0.000 111.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1838.300S 2018-02-24T06:07:15.000+01:00 -100.71991 -18.76677 -18.75621 -14.06391 -10.02679 -9.99680 -9.98860 -9.98421 -9.94378 -9.94228 -9.93842 -9.93273 -9.92663 -9.92557 -9.92521 -9.92305 -9.92287 -9.92256 -9.91928 -9.19892 -7.02461 -7.01096 -7.01068 -0.97073 -0.95751 -0.88584 -0.83607 -0.80414 -0.77804 -0.74621 -0.70280 -0.69683 -0.69188 -0.66492 -0.62560 -0.60190 -0.56639 -0.55827 -0.52746 -0.52041 -0.49203 -0.47712 -0.45497 -0.43760 -0.43105 -0.42483 -0.41968 -0.40719 -0.40394 -0.39897 -0.39552 -0.38076 -0.37385 -0.36978 -0.36501 -0.36060 -0.34624 -0.34306 -0.33220 -0.32875 -0.31847 -0.30970 -0.28967 -0.28416 -0.25185 -0.24430 -0.24218 -0.22134 -0.21277 -0.20577 -0.12686 -0.08068 -0.05387 -0.04510 -0.03321 -0.00957 0.00593 0.02817 0.08490 0.09452 0.09599 0.10024 0.11450 0.11583 0.11681 0.12383 0.13223 0.13973 0.15243 0.15991 0.16543 0.16563 0.17851 0.18707 0.19597 0.20624 0.20835 0.23242 0.23559 0.24405 0.24414 0.25377 0.25643 0.26192 0.26470 0.27176 0.28242 0.28597 0.28657 0.29513 0.30102 0.30829 0.31288 0.31629 0.33862 0.34156 0.34405 0.34496 0.35962 0.36114 0.36546 0.37140 0.37564 0.38378 0.38548 0.39527 0.40001 0.40455 0.41603 0.42459 0.42695 0.44120 0.45829 0.46112 0.48356 0.48425 0.48893 0.50627 0.50861 0.52422 0.53650 0.54301 0.54921 0.57232 0.58087 0.58251 0.60796 0.61768 0.62384 0.63027 0.66741 0.67233 0.67911 0.68377 0.69913 0.73981 0.75494 0.75762 0.76993 0.78183 0.80153 0.81215 0.82416 0.84354 0.85173 0.86593 0.91269 0.92856 0.93402 0.95182 0.96323 0.96983 0.99450 1.00951 1.02502 1.03600 1.05712 1.07004 1.10684 1.13115 1.13388 1.16724 1.17225 1.19021 1.19501 1.21218 1.22017 1.23797 1.29398 1.34340 1.39080 1.43074 1.45172 1.66703 1.70583 5.86249 5.90100 5.93906 8.84921 22.22557 22.39403 22.43484 22.50709 22.54845 22.57295 22.59544 22.59623 22.62231 22.66484 22.69284 22.70667 22.73339 22.77898 22.79901 31.47307 41.52604 41.54731 217.75780 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.047603 -0.143980 -0.240160 -0.455202 0.439125 0.231469 0.331901 0.217792 -0.319850 -0.576750 -0.307220 0.560237 -0.405215 -0.534453 -0.416524 -0.217940 -0.232904 0.217950 -0.798677 0.356487 0.271213 0.249150 0.281277 0.232167 0.237232 0.317717 0.239372 0.273991 0.239399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N C C C C C C C C C C C C C C C -0.047603 -0.143980 -0.240160 -0.137485 0.439125 0.231469 0.331901 0.217792 -0.319850 -0.220264 -0.307220 0.560237 -0.134002 -0.285304 -0.135247 0.014227 0.004328 0.217950 -0.045914 0.00000 4.89689028e-01 2.10034066e+00 2.26645922e-04 3.30777855e+02 4.72470195e-01 2.10493755e+02 1.95676947e-03 -1.61673780e-05 7.33903987e+01 -68.8593 -5.6490 0.0009 0.0013 0.0018 0.6685 3.7760 41.0620 53.8369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.8497 41.0499 53.8330 82.8805 99.5481 111.5733 147.6722 153.6202 203.8006 219.2229 224.0841 251.2105 289.3763 315.3786 347.9646 396.4348 414.2176 452.3001 475.5342 522.4486 527.3949 546.1594 572.3943 577.3640 608.1433 646.8660 662.0858 670.8897 680.5977 741.9664 755.0291 784.2638 784.3478 838.0465 854.1722 868.7449 904.8003 937.7390 961.5419 964.5451 976.1806 987.4281 999.6645 1009.7403 1032.7175 1039.8227 1075.7993 1106.0404 1167.5166 1184.7673 1189.5041 1220.0852 1248.6569 1273.0222 1292.6788 1338.4418 1376.6097 1377.9214 1435.2020 1445.1253 1450.2449 1466.4975 1468.1981 1475.0735 1507.1189 1579.2597 1594.6056 1603.1577 1622.6401 1636.0014 1642.5144 2988.9572 3073.9166 3135.3031 3139.9382 3141.5209 3149.2279 3165.0170 3179.4921 3192.5154 3522.6655 1.0408 6.3704 5.8465 6.2165 5.7379 4.3081 6.6054 10.9425 4.6912 9.0497 5.0185 6.2371 5.3483 11.9619 4.5950 5.7770 3.6096 6.0127 4.4836 4.4009 6.6925 5.1223 3.1283 7.9848 2.6857 1.3510 6.5163 6.3533 3.6841 5.6756 1.5494 3.0681 8.4634 3.2037 6.1490 1.6432 1.4710 6.9371 2.6840 1.4225 1.5226 3.9034 1.3599 2.4810 1.6653 2.1847 2.8100 1.9504 1.3558 1.5749 2.2542 3.0445 1.8769 2.3977 1.7967 4.1232 3.2398 1.4953 2.2299 1.6671 1.6900 5.1820 1.0464 4.0653 2.0698 6.3564 7.3734 7.6951 7.9739 7.1784 6.9822 1.0385 1.0983 1.0862 1.0978 1.0921 1.0913 1.0973 1.0968 1.0940 1.0765 0.0029 0.0063 0.0100 0.0252 0.0335 0.0316 0.0849 0.1521 0.1148 0.2562 0.1485 0.2319 0.2639 0.7010 0.3278 0.5349 0.3649 0.7247 0.5974 0.7078 1.0967 0.9002 0.6039 1.5682 0.5852 0.3331 1.6830 1.6848 1.0055 1.8409 0.5204 1.1118 3.0677 1.3257 2.6433 0.7307 0.7095 3.5941 1.4621 0.7798 0.8549 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