Gaussian 09 GINC-KIMIK2133 CBGUSER 000037755 EM64L-G09RevD.01 6-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 185.56609999999995 0 1 AuxInfo=1/0/N:6,5,12,10,8,11,13,7,4,9,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:25ClONCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s8;s8;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5505.inp" -scrdir="/scratch/" chk=000037755.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 000037755 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 0 2 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 8 9 4 22 23 5 7 14 6 15 16 8 17 18 9 10 19 20 11 12 21 13 24 13 25 1.7206 1.4296 1.3703 1.4662 1.0189 1.0194 1.5391 1.5156 1.0981 1.5306 1.0984 1.0984 1.5218 1.0965 1.0961 1.403 1.4048 1.0987 1.096 1.398 1.3969 1.0877 1.3921 1.0875 1.3924 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 22 3 3 3 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 4 4 9 2 2 2 6 6 19 2 2 7 7 7 12 9 9 13 10 10 13 1 1 11 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 22 23 23 5 7 14 7 14 14 6 15 16 15 16 16 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 7 11 11 12 21 21 13 24 24 13 25 25 11 12 12 111.2457 110.2461 109.7414 106.398 111.6209 112.0704 105.9251 113.2443 105.5271 107.8857 116.4409 108.5528 109.0542 107.6433 108.6722 105.9792 113.0946 108.2908 109.6994 108.7565 109.8311 106.9673 122.7104 119.2973 117.9547 111.1185 112.1557 106.3336 111.8197 108.6431 106.446 121.7989 116.9242 121.1926 120.9739 120.3947 118.6294 119.8891 119.6479 120.4615 120.1197 119.091 120.7866 120.0839 120.0701 119.8456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 22 22 22 23 23 23 3 3 3 7 7 7 14 14 14 3 3 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 9 9 2 2 7 7 7 7 21 21 9 9 24 24 10 10 25 25 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 19 20 7 11 5 7 14 5 7 14 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 8 17 18 8 17 18 8 17 18 2 19 20 2 19 20 2 19 20 2 11 2 11 12 21 12 21 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 11 92.3821 -33.5967 -149.5647 -69.5261 113.7757 -67.3372 60.8908 178.2985 175.7873 -55.9848 61.4229 59.0561 -62.5419 -177.5742 -68.5427 169.8593 54.827 173.6665 52.0685 -62.9638 -69.1538 108.5669 58.21 -124.0693 174.6172 -7.662 60.4605 -178.9348 -62.5238 -177.4628 -56.8581 59.5529 -63.1066 57.4981 173.9091 -70.6752 55.4899 172.6786 168.9852 -64.8497 52.339 52.236 178.4011 -64.4102 -0.3951 176.1632 -178.1448 -1.5865 -177.4632 2.0154 0.3657 179.8444 178.5628 -1.8787 1.8433 -178.5982 0.5997 -179.9947 -178.888 0.5176 179.4161 -0.8385 -0.1387 179.6067 179.3811 -0.3643 -0.0143 -179.7597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5295 LenP2D= 18307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.70D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00641 0.00793 0.01220 0.01469 0.01966 0.02086 0.02131 0.02149 0.02161 0.02180 0.02196 0.02345 0.03281 0.03403 0.03549 0.04654 0.04847 0.05038 0.05678 0.05983 0.06282 0.06589 0.07717 0.08672 0.08787 0.10481 0.11958 0.12743 0.13185 0.15276 0.15982 0.16009 0.16036 0.16115 0.16578 0.18613 0.19243 0.22084 0.22694 0.23826 0.24730 0.25008 0.27655 0.28726 0.29368 0.29846 0.30995 0.33862 0.33869 0.33945 0.34021 0.34099 0.34244 0.34429 0.35092 0.35133 0.35476 0.36725 0.39452 0.40840 0.41752 0.44441 0.44699 0.45271 0.46655 0.46966 0.48249 0.50971 RFO step: Lambda=-1.59229126D-07. 1 2 0.00060659 0.00000035 0.00000046 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45294 2.82012 2.67791 2.81123 1.94362 1.94046 2.93527 2.90638 2.09162 2.91647 2.08969 2.09528 2.89991 2.09598 2.09037 2.69145 2.67681 2.09539 2.08490 2.66798 2.67302 2.07305 2.65823 2.06531 2.65855 2.06608 2.02321 1.95592 1.96333 1.92784 1.91826 1.96475 1.86009 1.99034 1.85518 1.86635 2.00581 1.86942 1.89869 1.88887 1.91925 1.87718 2.00010 1.90220 1.91692 1.87461 1.90886 1.85520 2.12464 2.10538 2.04874 1.97609 1.89662 1.80933 1.94013 1.93229 1.90406 2.12507 2.03367 2.12328 2.13414 2.07583 2.07309 2.07065 2.08365 2.12887 2.06102 2.11430 2.10783 2.07403 2.08096 2.12816 1.47579 -0.68890 -2.71254 -1.09749 2.09513 -1.25540 0.98378 3.02451 2.84315 -1.20086 0.83987 0.94159 -1.15727 3.10169 -1.28342 2.90090 0.87667 2.94799 0.84913 -1.17510 -1.10748 1.93046 1.09336 -2.15188 3.13870 -0.10655 1.08098 -3.10149 -1.07561 -3.11409 -1.01337 1.01251 -1.06817 1.03255 3.05843 -1.15590 0.98484 3.10412 3.01135 -1.13110 0.98818 1.00500 -3.13745 -1.01818 -0.07532 3.01262 -3.11648 -0.02853 -3.02340 0.10113 0.01892 -3.13973 3.10593 -0.04012 0.01531 -3.13074 0.00361 3.13644 -3.12095 0.01188 3.14130 0.00874 0.00428 -3.12828 3.13270 -0.01796 -0.00016 3.13237 -0.00010 -0.00008 0.00011 0.00000 0.00000 0.00000 0.00006 0.00003 0.00001 0.00001 0.00001 0.00000 0.00007 0.00000 0.00003 0.00007 0.00000 0.00003 0.00000 -0.00006 0.00000 0.00002 0.00006 0.00002 0.00006 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00058 -0.00022 -0.00009 0.00006 0.00000 0.00001 0.00012 0.00009 0.00003 0.00009 0.00005 0.00003 0.00006 -0.00003 0.00006 -0.00001 0.00001 0.00009 0.00003 -0.00004 -0.00004 0.00002 0.00006 0.00008 0.00013 0.00006 0.00016 0.00003 0.00006 -0.00001 0.00010 0.00007 0.00006 -0.00012 0.00003 -0.00014 0.00005 -0.00001 0.00000 -0.00011 0.00004 0.00003 -0.00002 0.00000 -0.00008 0.00016 -0.00009 0.00005 -0.00002 0.00003 0.00000 -0.00010 0.00020 0.00030 -0.00015 -0.00007 -0.00015 -0.00016 0.00021 -0.00005 -0.00001 0.00002 -0.00001 0.00019 -0.00013 -0.00006 0.00013 -0.00009 -0.00005 0.00014 0.00012 -0.00026 0.00015 0.00027 0.00020 -0.00046 -0.00068 -0.00035 -0.00037 -0.00047 -0.00041 -0.00043 -0.00053 -0.00004 0.00008 0.00004 -0.00013 -0.00001 -0.00005 0.00009 0.00021 0.00018 -0.00017 -0.00002 -0.00006 0.00009 -0.00019 -0.00004 0.00001 0.00020 0.00021 -0.00006 0.00014 0.00015 -0.00006 0.00014 0.00015 0.00026 0.00034 0.00000 0.00016 0.00023 -0.00010 0.00007 0.00014 -0.00019 0.00020 0.00044 0.00005 0.00029 -0.00039 -0.00022 -0.00025 -0.00008 0.00009 0.00014 -0.00013 -0.00008 0.00005 0.00009 -0.00012 -0.00009 -0.00008 -0.00009 -0.00013 -0.00014 0.00012 0.00013 0.00009 0.00009 -0.00014 -0.00018 0.00018 -0.00013 -0.00001 -0.00004 0.00010 0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00020 0.00003 0.00001 0.00010 -0.00003 0.00002 -0.00002 -0.00008 0.00002 0.00003 0.00008 -0.00001 0.00005 0.00000 0.00003 -0.00013 0.00005 0.00037 -0.00001 0.00006 -0.00011 -0.00008 0.00003 0.00012 -0.00001 -0.00002 -0.00010 0.00003 -0.00002 0.00013 0.00008 -0.00006 -0.00007 -0.00002 0.00008 -0.00001 -0.00015 0.00027 -0.00009 -0.00011 -0.00012 -0.00023 0.00007 0.00019 0.00019 -0.00019 0.00007 0.00011 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00003 0.00006 0.00011 -0.00017 0.00002 0.00004 -0.00006 0.00013 0.00021 0.00016 -0.00083 -0.00048 -0.00078 -0.00085 -0.00074 -0.00121 -0.00128 -0.00118 -0.00035 -0.00038 -0.00047 -0.00036 -0.00038 -0.00047 -0.00047 -0.00050 -0.00059 0.00008 0.00042 0.00004 0.00038 0.00010 0.00044 -0.00011 -0.00014 -0.00023 -0.00012 -0.00014 -0.00023 0.00004 0.00002 -0.00007 0.00047 0.00028 0.00070 0.00051 0.00033 0.00074 0.00050 0.00031 0.00073 0.00051 0.00015 0.00016 -0.00020 0.00005 -0.00022 0.00037 0.00010 -0.00045 -0.00023 -0.00009 0.00012 -0.00024 -0.00033 0.00003 -0.00006 0.00011 0.00024 -0.00011 0.00002 0.00005 -0.00008 0.00014 0.00001 -0.00072 -0.00040 0.00009 -0.00007 -0.00002 -0.00003 0.00022 0.00015 0.00002 0.00009 0.00004 0.00000 0.00026 -0.00001 0.00007 0.00009 -0.00002 0.00011 0.00001 -0.00013 -0.00002 0.00005 0.00015 0.00007 0.00019 0.00005 0.00019 -0.00010 0.00011 0.00037 0.00009 0.00014 -0.00005 -0.00021 0.00006 -0.00003 0.00003 -0.00003 -0.00010 -0.00008 0.00002 0.00016 0.00006 -0.00006 -0.00015 0.00014 -0.00001 0.00004 -0.00017 0.00030 -0.00009 -0.00021 0.00008 0.00007 -0.00009 0.00012 0.00004 -0.00035 0.00028 0.00007 0.00000 -0.00002 0.00002 0.00016 -0.00013 -0.00003 0.00019 0.00003 -0.00022 0.00016 0.00017 -0.00032 0.00028 0.00048 0.00036 -0.00129 -0.00117 -0.00113 -0.00122 -0.00121 -0.00162 -0.00172 -0.00171 -0.00040 -0.00030 -0.00042 -0.00049 -0.00039 -0.00052 -0.00038 -0.00028 -0.00041 -0.00009 0.00040 -0.00003 0.00046 -0.00009 0.00040 -0.00010 0.00007 -0.00001 -0.00017 0.00000 -0.00008 -0.00001 0.00016 0.00008 0.00073 0.00062 0.00070 0.00067 0.00056 0.00064 0.00057 0.00045 0.00053 0.00071 0.00059 0.00022 0.00009 -0.00034 -0.00044 0.00012 0.00002 -0.00036 -0.00010 -0.00022 0.00004 -0.00018 -0.00024 -0.00009 -0.00015 0.00003 0.00015 -0.00024 -0.00012 0.00017 0.00005 0.00023 0.00010 3.45222 2.81972 2.67800 2.81116 1.94360 1.94043 2.93550 2.90654 2.09164 2.91657 2.08973 2.09529 2.90017 2.09597 2.09044 2.69154 2.67680 2.09551 2.08492 2.66785 2.67300 2.07309 2.65838 2.06538 2.65874 2.06614 2.02340 1.95582 1.96344 1.92821 1.91835 1.96489 1.86003 1.99013 1.85524 1.86632 2.00584 1.86939 1.89858 1.88879 1.91927 1.87734 2.00016 1.90214 1.91677 1.87474 1.90885 1.85524 2.12447 2.10568 2.04865 1.97588 1.89671 1.80940 1.94005 1.93241 1.90411 2.12472 2.03395 2.12334 2.13414 2.07582 2.07310 2.07081 2.08352 2.12884 2.06121 2.11433 2.10761 2.07419 2.08113 2.12783 1.47607 -0.68843 -2.71218 -1.09878 2.09397 -1.25653 0.98255 3.02329 2.84153 -1.20257 0.83817 0.94120 -1.15757 3.10126 -1.28391 2.90051 0.87615 2.94761 0.84884 -1.17551 -1.10757 1.93085 1.09334 -2.15142 3.13861 -0.10614 1.08087 -3.10142 -1.07562 -3.11426 -1.01337 1.01243 -1.06818 1.03271 3.05851 -1.15516 0.98546 3.10482 3.01203 -1.13054 0.98882 1.00556 -3.13700 -1.01764 -0.07461 3.01321 -3.11626 -0.02844 -3.02375 0.10069 0.01904 -3.13971 3.10557 -0.04022 0.01509 -3.13069 0.00343 3.13620 -3.12104 0.01173 3.14133 0.00889 0.00404 -3.12840 3.13287 -0.01791 0.00006 3.13247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000023 0.003518 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382985e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 8 9 4 22 23 5 7 14 6 15 16 8 17 18 9 10 19 20 11 12 21 13 24 13 25 1.8272 1.4923 1.4171 1.4876 1.0285 1.0268 1.5533 1.538 1.1068 1.5433 1.1058 1.1088 1.5346 1.1091 1.1062 1.4243 1.4165 1.1088 1.1033 1.4118 1.4145 1.097 1.4067 1.0929 1.4068 1.0933 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 8 4 4 22 3 3 3 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 4 4 9 2 2 2 6 6 19 2 2 7 7 7 12 9 9 13 10 10 13 1 1 11 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 22 23 23 5 7 14 7 14 14 6 15 16 15 16 16 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 7 11 11 12 21 21 13 24 24 13 25 25 11 12 12 115.9215 112.0662 112.4904 110.4573 109.9082 112.5719 106.575 114.0381 106.2938 106.9338 114.9244 107.1098 108.7867 108.2241 109.9649 107.5544 114.5973 108.9881 109.8316 107.4071 109.3698 106.2953 121.733 120.6291 117.3841 113.2217 108.6685 103.6671 111.1615 110.712 109.0949 121.7576 116.5209 121.6549 122.2773 118.9365 118.7792 118.6398 119.3844 121.9753 118.0877 121.1406 120.7698 118.8333 119.2304 121.9344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 9 8 8 22 22 22 23 23 23 3 3 3 7 7 7 14 14 14 3 3 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 10 10 4 4 9 9 2 2 7 7 7 7 21 21 9 9 24 24 10 10 25 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 19 20 7 11 5 7 14 5 7 14 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 8 17 18 8 17 18 8 17 18 2 19 20 2 19 20 2 19 20 2 11 2 11 12 21 12 21 13 24 13 24 13 25 13 25 1 12 1 12 1 11 1 84.5568 -39.4713 -155.4172 -62.8817 120.0421 -71.9292 56.3662 173.2915 162.9005 -68.8041 48.1212 53.9494 -66.3069 177.7135 -73.5344 166.2093 50.2297 168.9077 48.6514 -67.3282 -63.4542 110.607 62.6451 -123.2938 179.8342 -6.1046 61.9355 -177.7021 -61.6277 -178.4242 -58.0618 58.0126 -61.2014 59.161 175.2354 -66.228 56.4272 177.8529 172.5377 -64.8071 56.6186 57.582 -179.7629 -58.3372 -4.3158 172.6106 -178.5612 -1.6348 -173.2282 5.7943 1.0842 -179.8933 177.9566 -2.2986 0.8772 -179.378 0.2069 179.7047 -178.817 0.6808 179.9832 0.5005 0.2454 -179.2373 179.4904 -1.0288 -0.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.56609999999995 AuxInfo=1/0/N:6,5,12,10,8,11,13,7,4,9,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:25ClONCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s8;s8;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.057281 0.000000 6.712301 3.219887 0.000000 6.053106 2.946158 1.466175 0.000000 6.858885 3.077868 2.486262 1.539114 0.000000 7.040590 2.434600 3.072072 2.609539 1.530636 0.000000 4.539183 2.423280 2.473144 1.515555 2.550867 3.219744 0.000000 5.920075 1.429589 3.712654 3.141476 2.546775 1.521797 2.998373 0.000000 4.000501 1.370298 3.174393 2.561926 3.152073 3.149596 1.403011 2.311098 0.000000 4.001247 3.678815 3.462840 2.520753 3.652466 4.544995 1.404838 4.276805 2.406224 0.000000 2.701739 2.359467 4.434040 3.844331 4.482344 4.433229 2.440211 3.320480 1.398021 2.786188 0.000000 2.701844 4.150379 4.650622 3.815047 4.840018 5.507253 2.438187 4.890435 2.781759 1.396887 2.409567 0.000000 1.720555 3.640558 5.045742 4.332870 5.178478 5.463058 2.818641 4.505945 2.414945 2.417069 1.392075 1.392422 0.000000 6.457348 4.006250 2.058868 1.098079 2.116481 3.493327 2.127181 4.136439 3.429176 2.551105 4.566992 3.946965 4.770694 0.000000 7.896010 4.044472 2.744535 2.156650 1.098395 2.137395 3.473051 3.469402 4.195203 4.460224 5.546045 5.742743 6.198808 2.369120 0.000000 6.685246 3.527280 3.421538 2.163138 1.098401 2.150779 2.753274 2.805549 3.374940 3.592610 4.530547 4.682053 5.074845 2.449898 1.754200 0.000000 7.851705 3.359162 4.047104 3.522220 2.144425 1.096479 4.179683 2.142710 4.104768 5.430696 5.304805 6.378168 6.326799 4.255164 2.421104 2.441182 0.000000 7.541186 2.638051 2.789251 2.887263 2.162242 1.096079 3.660634 2.156153 3.555462 5.039344 4.863709 6.032910 5.961214 3.808401 2.460119 3.058374 1.762130 0.000000 5.547563 2.106047 4.354010 3.445271 2.792694 2.183070 3.059750 1.098661 2.445282 4.109074 3.204065 4.589752 4.217058 4.284342 3.779460 2.606918 2.535543 3.083033 0.000000 6.500491 2.031273 4.547705 4.168058 3.474841 2.140860 4.041597 1.095951 3.169520 5.313392 3.960397 5.814832 5.249803 5.184181 4.261961 3.748851 2.405863 2.500404 1.757823 0.000000 4.844205 4.581374 3.653941 2.724185 3.892473 5.052779 2.168583 5.054923 3.401224 1.087660 3.873499 2.142488 3.392446 2.291643 4.488331 3.791808 5.879347 5.528466 4.886928 6.130993 0.000000 6.610081 2.607795 1.018925 2.054709 2.756723 2.799786 2.698860 3.243923 2.920153 3.883244 4.161621 4.892885 5.005636 2.922596 3.160235 3.743216 3.824960 2.305398 4.067296 3.919421 4.308953 0.000000 6.495437 3.726479 1.019370 2.049011 3.370315 4.026425 2.655125 4.471320 3.430625 3.313240 4.490350 4.411311 4.903410 2.350736 3.649846 4.188057 5.033423 3.753748 5.055216 5.319260 3.418542 1.632106 0.000000 2.859526 2.571636 5.173419 4.713570 5.184197 4.837000 3.419261 3.514380 2.154379 3.873636 1.087526 3.398834 2.157678 5.533225 6.255311 5.261161 5.634580 5.203818 3.446177 3.865020 4.960951 4.721685 5.278246 0.000000 2.865256 5.237544 5.499845 4.667298 5.726098 6.513901 3.414157 5.946239 3.868816 2.147096 3.400606 1.087186 2.161131 4.598454 6.560422 5.488805 7.355488 7.057056 5.580992 6.877732 2.446638 5.839402 5.155446 4.306070 0.000000 1.5379815 0.4205340 0.3639121 -9.94882 -9.93369 -9.91360 -9.91267 -9.91230 -9.91163 -9.89665 -9.89380 -9.18862 -7.01391 -7.00051 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70740 -18.78443 -13.97366 -9.96356 -9.96019 -9.94882 -9.93369 -9.91360 -9.91267 -9.91230 -9.91163 -9.89665 -9.89380 -9.18862 -7.01391 -7.00051 -6.99992 -0.99328 -0.83276 -0.82304 -0.77217 -0.72891 -0.69151 -0.68544 -0.63455 -0.60134 -0.56650 -0.52983 -0.52166 -0.48085 -0.46964 -0.44244 -0.43374 -0.42147 -0.41741 -0.40305 -0.38733 -0.38375 -0.36616 -0.36014 -0.35130 -0.34181 -0.31856 -0.31442 -0.29865 -0.28684 -0.28235 -0.27266 -0.23934 -0.22636 -0.21530 -0.18347 -0.04575 -0.04173 0.02265 0.06673 0.07389 0.09506 0.10342 0.11092 0.11445 0.11824 0.12650 0.13841 0.14835 0.15462 0.16270 0.16922 0.17507 0.18078 0.18376 0.20302 0.21411 0.21737 0.23931 0.24494 0.25407 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0.00758 -0.08788 0.04042 -0.27853 -0.08083 0.05122 -0.13078 -0.09748 -0.03792 0.06587 0.00999 -0.00077 0.02360 -0.05849 -0.01123 -0.02891 -0.05745 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74381 1.22405 0.97428 1.00999 1.08704 0.92220 1.78501 1.80160 1.80247 0.22813 0.22705 0.22754 0.70490 0.91297 0.91788 0.56099 0.91214 0.96333 1.13221 0.85948 0.93588 0.89878 1.13354 1.21725 1.12649 0.27103 0.34417 0.33832 1.15940 0.83094 0.84584 0.79450 1.15734 0.99831 0.90539 0.48176 0.19879 0.15340 1.17430 0.81402 0.72595 0.64799 0.86507 0.93616 0.81397 0.09559 0.23911 0.04072 1.17426 0.81419 0.72549 0.61729 0.90722 0.87427 0.89433 0.16450 0.07544 0.15469 1.17424 0.81421 0.72698 0.60270 0.88411 0.87032 0.93241 0.12519 0.07560 0.20436 1.17434 0.81385 0.75437 0.37068 0.92524 0.89505 0.79491 -0.09874 -0.21198 0.18878 1.17435 0.81413 0.74627 0.59861 0.85583 0.94219 0.81787 0.07552 0.16728 0.14809 1.17435 0.81376 0.77024 0.29970 0.87574 0.87722 0.82158 -0.05605 0.03277 0.18405 1.17436 0.81401 0.75270 0.54843 0.92063 0.92988 0.77908 0.07237 0.20834 0.24591 1.17431 0.81396 0.74847 0.53965 0.91154 0.93460 0.80383 0.00268 0.18729 0.22229 1.17433 0.81406 0.75028 0.51036 0.93971 0.90386 0.79636 0.10192 0.01367 0.21561 1.17435 0.81397 0.75201 0.61374 0.81259 0.94297 0.85234 -0.06318 0.02925 0.23279 0.52334 0.23651 0.51607 0.25232 0.51686 0.28162 0.51613 0.27530 0.51574 0.25719 0.51815 0.27671 0.52128 0.25278 0.51925 0.23280 0.50659 0.21348 0.50967 0.22877 0.51153 0.21224 0.51628 0.23119 1.1672 0.2246 -1.4123 1.8459 -91.2728 -78.9493 -83.7792 -6.9822 -3.4996 0.3616 -6.6057 5.7178 0.8879 -6.9822 -3.4996 0.3616 76.0802 14.6060 10.0204 12.7993 -8.8806 -12.9998 25.0266 5.6117 -6.3836 0.5759 -3005.5652 -734.9130 -269.0182 -134.4881 -33.0146 -73.2692 -9.3755 7.0155 9.4012 -611.3734 -541.5587 -178.3596 -32.4801 -11.7688 -21.4969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:6,5,12,10,8,11,13,7,4,9,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:25ClONCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s8;s8;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.192110 0.000000 6.813142 3.190753 0.000000 6.192331 2.982313 1.487641 0.000000 7.059378 3.153698 2.489864 1.553280 0.000000 7.290113 2.527430 2.992748 2.610562 1.543331 0.000000 4.660835 2.482176 2.516931 1.537992 2.593132 3.290472 0.000000 6.230949 1.492345 3.648998 3.182512 2.590048 1.534564 3.119843 0.000000 4.105244 1.417090 3.167940 2.588077 3.228903 3.263985 1.424252 2.466607 0.000000 4.107455 3.745073 3.544589 2.567450 3.709750 4.633638 1.416509 4.432551 2.427112 0.000000 2.792233 2.405854 4.435656 3.888268 4.583372 4.579125 2.476351 3.519147 1.411834 2.817487 0.000000 2.797947 4.243300 4.724336 3.880680 4.941119 5.653098 2.479371 5.113334 2.827897 1.414500 2.459979 0.000000 1.827215 3.694956 5.055009 4.366283 5.267804 5.602395 2.833653 4.717496 2.424002 2.419481 1.406675 1.406846 0.000000 6.596500 4.053922 2.092272 1.106837 2.145337 3.510985 2.140597 4.210194 3.458773 2.589840 4.614803 4.002413 4.802602 0.000000 8.079271 4.136281 2.752175 2.155500 1.105815 2.161515 3.499840 3.517162 4.269671 4.489524 5.640826 5.814122 6.269037 2.356798 0.000000 6.875477 3.571475 3.440064 2.179758 1.108776 2.186280 2.761159 2.861634 3.419523 3.625616 4.609097 4.766189 5.150436 2.510619 1.786568 0.000000 8.135836 3.450406 3.991929 3.547383 2.173936 1.109144 4.264009 2.145566 4.231191 5.538745 5.472147 6.549909 6.495695 4.304065 2.469894 2.505315 0.000000 7.777078 2.763111 2.677410 2.880151 2.182627 1.106178 3.738101 2.168990 3.680121 5.123570 5.010993 6.167623 6.090811 3.794311 2.481076 3.099567 1.772665 0.000000 5.904764 2.125079 4.339143 3.518127 2.841794 2.193840 3.198424 1.108834 2.597245 4.303210 3.422512 4.861636 4.475049 4.409801 3.835078 2.666608 2.528921 3.100723 0.000000 6.815569 2.054846 4.426276 4.192112 3.538186 2.183963 4.146702 1.103284 3.299609 5.459380 4.149573 6.033815 5.461496 5.243851 4.333951 3.851812 2.464819 2.504999 1.801986 0.000000 4.965258 4.643694 3.755869 2.757283 3.913378 5.103909 2.171088 5.181470 3.423694 1.097009 3.914432 2.167567 3.411354 2.313932 4.471939 3.791963 5.947905 5.573768 5.054773 6.251937 0.000000 6.658133 2.556065 1.028518 2.102509 2.819931 2.775530 2.738440 3.169661 2.892417 3.940748 4.123325 4.934162 4.975112 2.972807 3.254479 3.792026 3.821384 2.277387 4.028555 3.773114 4.389351 0.000000 6.763595 3.851236 1.026848 2.106224 3.389212 4.007310 2.836811 4.541333 3.589087 3.527446 4.669021 4.631851 5.081374 2.346273 3.593358 4.239831 5.015072 3.676416 5.186281 5.318488 3.617261 1.688350 0.000000 2.944711 2.600461 5.155366 4.752775 5.284640 4.985337 3.457107 3.699637 2.168398 3.910242 1.092916 3.456753 2.191220 5.579323 6.357636 5.339475 5.805330 5.359969 3.635035 4.053724 5.007212 4.659533 5.440818 0.000000 2.932563 5.336401 5.603079 4.754564 5.842024 6.670249 3.469715 6.179389 3.921207 2.189906 3.449031 1.093324 2.179074 4.680655 6.643978 5.592393 7.540564 7.198514 5.868333 7.109867 2.508199 5.902888 5.394647 4.360886 0.000000 1.5195643 0.3974168 0.3461532 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= 157 157 157 157 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5276 LenP2D= 18164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.49D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.249482423479 -977.310632720750 -0.061150297272 -977.483809951068 -0.173177230317 -977.486538009521 -0.002728058453 -977.499728094027 -0.013190084506 -977.500341606497 -0.000613512470 -977.500395671807 -0.000054065310 -977.500397833694 -0.000002161887 -977.500398879247 -0.000001045554 -977.500475716767 -0.000076837519 -977.500476093730 -0.000000376963 -977.500476052627 0.000000041103 -977.500476118087 -0.000000065460 -977.500476120506 -0.000000002419 -977.500476120658 -0.000000000151 -977.500476120668 -0.000000000010 -977.500476120653 0.000000000015 -977.500476121 17 9.745393068634e+02 -4.081697236199e+03 1.238132521613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59201282e-01 8.83538164e-02 -5.55647299e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.044327313 -0.014619331 0.000373754 0.002469086 -0.013928561 0.018897378 0.005885159 -0.001021158 0.008568738 0.002847219 0.000982276 -0.009197389 0.006389499 0.001879557 -0.002377336 -0.000988166 0.004527250 -0.004190354 0.003765040 0.011173106 -0.008941627 0.029858859 -0.019454405 -0.009689656 -0.025895267 0.013743753 0.006329245 -0.000065760 -0.001572223 0.000018494 -0.002120187 -0.009610554 0.002327862 -0.008487427 0.014434527 -0.004307402 0.029151095 0.010547806 0.000178498 -0.001891326 0.004945426 -0.003155909 0.003593229 0.005024124 0.001813281 -0.004528233 0.000931319 -0.005613134 0.005307690 -0.003578271 -0.004106387 0.002464458 -0.002572028 0.006055969 -0.005084588 0.003489240 -0.004694719 0.000824280 -0.006682160 0.002888628 0.002925132 0.004974321 -0.001643543 0.004704877 -0.010796798 0.004678739 -0.002358474 0.010022003 0.005482242 0.000991051 -0.004669475 0.001447596 -0.005429935 0.001830256 -0.001142969 0.044327313 0.010079618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.515651304561 -977.515660844254 -0.000009539693 -977.515659703858 0.000001140396 -977.515661270335 -0.000001566477 -977.515661286361 -0.000000016026 -977.515661292833 -0.000000006472 -977.515661292986 -0.000000000153 -977.515661293020 -0.000000000034 -977.515661293013 0.000000000007 -977.515661293 9 9.736134112022e+02 -4.046027010142e+03 1.220990850558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700915 -18.784606 -13.976298 -9.969454 -9.968618 -9.955749 -9.941750 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-0.36782 0.43873 -0.79464 0.16528 1.25581 0.53835 0.57901 0.88828 -1.39884 -0.04835 -0.92050 0.20960 -0.11902 0.33564 -0.41751 0.92791 -0.22054 -1.83718 -2.42648 -0.95802 1.07368 -1.14469 0.67423 -2.30060 1.48286 -0.39041 0.00293 0.09498 -0.03333 -0.26633 -0.07408 0.05559 -0.11743 -0.10586 -0.02657 0.05458 -0.01473 -0.00059 0.04194 -0.07221 -0.00796 -0.01830 -0.05469 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74383 1.22402 0.97455 1.01046 1.08723 0.92867 1.78365 1.80138 1.80252 0.22881 0.22747 0.22788 0.68007 0.90532 0.91442 0.60186 0.93873 0.98268 1.13233 0.85941 0.94019 0.91391 1.09454 1.20105 1.13138 0.28544 0.36454 0.37682 1.15936 0.83107 0.83678 0.79233 1.18788 0.97236 0.89981 0.53652 0.17968 0.16912 1.17437 0.81405 0.72429 0.66571 0.85437 0.93084 0.79977 0.09569 0.22249 0.04074 1.17431 0.81420 0.72595 0.62324 0.89950 0.86846 0.88753 0.15111 0.08139 0.14560 1.17428 0.81425 0.72567 0.61776 0.87781 0.86343 0.92809 0.13126 0.07381 0.20299 1.17440 0.81389 0.75443 0.39083 0.91612 0.88318 0.78891 -0.10338 -0.20420 0.18762 1.17447 0.81412 0.74832 0.61776 0.81844 0.92444 0.82450 0.07916 0.15231 0.15403 1.17444 0.81381 0.76825 0.35183 0.85882 0.85952 0.81195 -0.04993 0.02614 0.18404 1.17439 0.81404 0.75197 0.56311 0.91111 0.92207 0.77828 0.06653 0.20289 0.25086 1.17434 0.81401 0.74939 0.55404 0.89956 0.93342 0.80064 0.01385 0.17452 0.23076 1.17436 0.81411 0.75098 0.52539 0.93175 0.89663 0.79332 0.10403 0.03046 0.21760 1.17451 0.81398 0.75030 0.65086 0.76323 0.92631 0.84119 -0.05006 -0.01143 0.22820 0.51930 0.24975 0.51286 0.26274 0.51240 0.29109 0.51031 0.28360 0.51126 0.25893 0.51394 0.28637 0.51616 0.26103 0.51505 0.24612 0.49831 0.20955 0.50311 0.22770 0.50739 0.21342 0.51167 0.23322 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.063551 -0.299610 -0.564916 -0.322313 -0.371281 -0.409333 0.398204 -0.307556 0.201115 -0.435260 -0.344521 -0.238634 -0.087097 0.230958 0.224403 0.196511 0.206092 0.229807 0.199689 0.222812 0.238831 0.292142 0.269199 0.279192 0.255115 0.00000 8.14443164e-01 2.64084605e-01 -5.14674001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0701 0.6712 -1.3082 2.5391 -92.5804 -77.4202 -83.8705 -6.5982 -2.7730 0.7167 -7.9567 7.2035 0.7532 -6.5982 -2.7730 0.7167 99.4260 17.2018 10.8688 21.4129 -5.4516 -12.8642 30.1645 6.2842 -4.4074 2.9645 -3242.0262 -727.5863 -272.8316 -120.8821 -12.3052 -49.5274 2.9566 27.5954 20.0658 -624.9342 -574.8898 -175.5106 -25.8696 1.8500 -11.8790 0 -977.5156613 4.767E-9 5.392E-5 -5.9156288,5.3556518,0.559977,-4.9055753,-2.0616357,0.5328829 C01 [X(C10H12Cl1N1O1)] 0.8144432 0.2640846 -0.514674 @ 0.000095267 0.000010645 0.000004044 0.000188309 -0.000015984 -0.000037246 -0.000019659 0.000021969 0.000041033 0.000002247 -0.000011841 0.000044336 0.000036204 -0.000018130 -0.000054192 0.000027031 0.000038994 -0.000023033 0.000023638 0.000100269 -0.000021470 -0.000080759 -0.000082926 0.000082484 -0.000209457 -0.000043848 0.000005652 -0.000033192 -0.000055786 -0.000000436 0.000112176 0.000011174 -0.000016790 0.000077089 0.000047572 -0.000017459 -0.000205852 -0.000060012 0.000023906 -0.000012032 0.000013526 0.000000598 0.000005708 0.000013789 0.000010461 -0.000023070 -0.000010385 -0.000000468 0.000009855 0.000018035 -0.000007136 0.000020953 0.000006493 0.000017710 -0.000007738 0.000010540 -0.000029006 -0.000005577 0.000005717 0.000024597 0.000001203 0.000011365 -0.000011075 0.000002845 -0.000001517 -0.000037495 0.000016695 0.000031921 -0.000024843 0.000011311 -0.000024534 0.000017484 -0.000033196 -0.000017046 0.000008342 185.56609999999995 AuxInfo=1/0/N:6,5,12,10,8,11,13,7,4,9,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:25ClONCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s8;s8;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037755 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:6,5,12,10,8,11,13,7,4,9,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:25ClONCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s8;s8;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6363.inp" -scrdir="/scratch/" chk=000037755-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 000037755 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 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 0 2 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 (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| 0.000261 0.000074 0.004460 0.001621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.9070853021 162 372 162 52 52 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 25 25 25 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 0 185.56609999999995 AuxInfo=1/0/N:6,5,12,10,8,11,13,7,4,9,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:25ClONCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s8;s8;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.192110 0.000000 6.813142 3.190754 0.000000 6.192331 2.982313 1.487641 0.000000 7.059378 3.153698 2.489864 1.553280 0.000000 7.290113 2.527431 2.992749 2.610562 1.543331 0.000000 4.660835 2.482176 2.516931 1.537992 2.593132 3.290471 0.000000 6.230949 1.492345 3.648998 3.182511 2.590048 1.534564 3.119842 0.000000 4.105244 1.417091 3.167940 2.588076 3.228904 3.263985 1.424252 2.466608 0.000000 4.107454 3.745074 3.544590 2.567450 3.709751 4.633638 1.416510 4.432551 2.427112 0.000000 2.792233 2.405854 4.435656 3.888268 4.583372 4.579125 2.476352 3.519146 1.411834 2.817487 0.000000 2.797947 4.243300 4.724335 3.880680 4.941120 5.653097 2.479371 5.113333 2.827896 1.414500 2.459980 0.000000 1.827215 3.694956 5.055009 4.366283 5.267804 5.602395 2.833653 4.717496 2.424002 2.419480 1.406675 1.406846 0.000000 6.596500 4.053923 2.092272 1.106838 2.145338 3.510986 2.140597 4.210194 3.458773 2.589840 4.614804 4.002413 4.802602 0.000000 8.079271 4.136282 2.752176 2.155501 1.105815 2.161515 3.499840 3.517162 4.269672 4.489525 5.640827 5.814122 6.269038 2.356799 0.000000 6.875477 3.571475 3.440064 2.179758 1.108777 2.186280 2.761159 2.861634 3.419523 3.625615 4.609097 4.766189 5.150436 2.510619 1.786568 0.000000 8.135837 3.450407 3.991929 3.547383 2.173935 1.109144 4.264009 2.145567 4.231192 5.538745 5.472147 6.549910 6.495696 4.304066 2.469894 2.505315 0.000000 7.777078 2.763111 2.677410 2.880150 2.182627 1.106179 3.738101 2.168989 3.680121 5.123570 5.010993 6.167622 6.090810 3.794311 2.481076 3.099568 1.772665 0.000000 5.904764 2.125080 4.339143 3.518126 2.841794 2.193839 3.198425 1.108834 2.597245 4.303210 3.422513 4.861637 4.475050 4.409801 3.835078 2.666608 2.528921 3.100722 0.000000 6.815570 2.054846 4.426276 4.192111 3.538186 2.183963 4.146702 1.103284 3.299610 5.459381 4.149573 6.033816 5.461496 5.243852 4.333951 3.851813 2.464819 2.504999 1.801986 0.000000 4.965258 4.643694 3.755868 2.757283 3.913378 5.103908 2.171088 5.181469 3.423693 1.097008 3.914432 2.167566 3.411353 2.313932 4.471940 3.791963 5.947905 5.573767 5.054774 6.251938 0.000000 6.658133 2.556065 1.028519 2.102510 2.819930 2.775529 2.738440 3.169661 2.892417 3.940748 4.123326 4.934162 4.975112 2.972808 3.254480 3.792026 3.821384 2.277386 4.028554 3.773114 4.389351 0.000000 6.763595 3.851237 1.026849 2.106224 3.389212 4.007310 2.836810 4.541333 3.589087 3.527446 4.669021 4.631850 5.081374 2.346272 3.593359 4.239830 5.015072 3.676416 5.186281 5.318488 3.617261 1.688351 0.000000 2.944711 2.600461 5.155366 4.752775 5.284640 4.985336 3.457107 3.699637 2.168398 3.910242 1.092915 3.456753 2.191221 5.579324 6.357636 5.339475 5.805330 5.359969 3.635035 4.053725 5.007211 4.659533 5.440819 0.000000 2.932562 5.336401 5.603079 4.754564 5.842024 6.670249 3.469716 6.179389 3.921206 2.189906 3.449031 1.093323 2.179073 4.680655 6.643979 5.592393 7.540564 7.198514 5.868333 7.109868 2.508198 5.902888 5.394646 4.360885 0.000000 C10H12ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:6,5,12,10,8,11,13,7,4,9,1,3,2/CRV:3.3,4.3,6.3,7.3,8.3,10.3/rA:25ClONCCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s2s6;s2s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s8;s8;s10;s3;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5195642 0.3974168 0.3461532 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= 5671 NPrTT= 28274 LenC2= 5276 LenP2D= 18164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.49D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -977.287692479763 -977.335292298786 -0.047599819023 -977.498501755433 -0.163209456647 -977.501346155218 -0.002844399784 -977.514667312339 -0.013321157121 -977.515388239061 -0.000720926722 -977.515455211592 -0.000066972530 -977.515459860710 -0.000004649119 -977.515461264313 -0.000001403602 -977.515633329660 -0.000172065347 -977.515633680961 -0.000000351301 -977.515633586733 0.000000094228 -977.515633775146 -0.000000188413 -977.515633781553 -0.000000006407 -977.515633781727 -0.000000000174 -977.515633781769 -0.000000000041 -977.515633781784 -0.000000000015 -977.515633782 17 9.736135048050e+02 -4.046027176176e+03 1.220990952287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 4160749568 MDV= 4073483495 LenX= 4073483495 LenY= 4073456810 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 3.04D+02 8.32D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 6.39D+01 1.58D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 4.62D-01 1.54D-01. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 5.41D-04 2.80D-03. 48 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 5.42D-08 2.58D-05. 4 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 5.59D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.76D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.328 -0.197 120.295 2.827 -6.419 78.874 300.729 2.367 229.810 13.430 -27.375 133.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.600S Sat May 6 17:48:35 2017 -100.70092 -18.78461 -13.97629 -9.96945 -9.96862 -9.95575 -9.94175 -9.92021 -9.91997 -9.91970 -9.91859 -9.90336 -9.89942 -9.17992 -7.00566 -6.99197 -6.99164 -0.95876 -0.81595 -0.80469 -0.75868 -0.72316 -0.68775 -0.68334 -0.63330 -0.59690 -0.56217 -0.52438 -0.51967 -0.47120 -0.46547 -0.43816 -0.42964 -0.41535 -0.40836 -0.40109 -0.38550 -0.37852 -0.36118 -0.35670 -0.34364 -0.34080 -0.31834 -0.31270 -0.29704 -0.28993 -0.27556 -0.26752 -0.24330 -0.22595 -0.21301 -0.18290 -0.04916 -0.04737 -0.01550 0.04759 0.06414 0.08716 0.09867 0.10467 0.11123 0.11316 0.12268 0.13674 0.14301 0.14664 0.15311 0.16153 0.16533 0.17113 0.17649 0.20047 0.20403 0.20900 0.23069 0.23891 0.24750 0.26549 0.27625 0.28328 0.28886 0.30183 0.30796 0.30956 0.32562 0.33911 0.34740 0.35746 0.35885 0.36802 0.37668 0.38550 0.40315 0.40841 0.41753 0.42826 0.43301 0.43970 0.44688 0.46885 0.48462 0.49515 0.50856 0.51734 0.53985 0.56277 0.59615 0.60701 0.61778 0.62554 0.64300 0.68049 0.69285 0.71113 0.72884 0.73829 0.74687 0.79113 0.86433 0.87511 0.88058 0.92140 0.92719 0.94814 0.96051 0.97166 0.99190 1.00363 1.01037 1.04726 1.06766 1.10031 1.10864 1.11762 1.12623 1.16119 1.19351 1.19613 1.26328 1.30433 1.35440 1.40236 1.40858 1.45950 1.75696 5.87732 5.90961 5.91252 8.80497 22.28347 22.48369 22.51602 22.57171 22.58372 22.65213 22.66440 22.66860 22.69589 22.77958 31.48965 41.56163 217.70613 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 Cl O N C C C C C C C C C C H H H H H H H H H H H H -0.063543 -0.299625 -0.564964 -0.322144 -0.371337 -0.409363 0.398152 -0.307489 0.201134 -0.435244 -0.344501 -0.238603 -0.087154 0.230925 0.224403 0.196522 0.206097 0.229816 0.199670 0.222802 0.238829 0.292131 0.269196 0.279182 0.255110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.063543 -0.299625 -0.003637 -0.091219 0.049587 0.026550 0.398152 0.114984 0.201134 -0.196415 -0.065319 0.016506 -0.087154 0.00000 8.27732364e-01 2.46779351e-01 -5.01849513e-01 1.77327924e+02 -1.96534063e-01 1.20295089e+02 2.82715863e+00 -6.41853872e+00 7.88743871e+01 -15.2193 -11.5499 -2.2636 0.0009 0.0010 0.0011 57.7902 98.5351 141.5191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.7369 98.5305 141.5127 171.9885 193.2081 232.5687 260.0105 291.0627 314.1542 330.6637 381.7142 399.9936 415.5587 473.7254 486.8211 543.0430 584.4124 599.2842 667.7803 695.8118 720.7283 750.5464 787.3937 812.8751 830.7689 870.4058 886.0283 915.5530 930.2676 946.8653 976.8985 1047.8065 1062.9180 1075.7108 1111.3892 1135.9025 1144.4630 1166.3991 1201.9326 1213.1610 1221.6142 1246.9358 1273.8666 1305.6503 1349.1719 1350.5892 1363.7490 1367.4109 1378.3401 1395.1111 1450.1630 1454.9870 1459.9157 1468.2076 1574.2852 1589.1968 1644.9311 2978.1557 2981.9414 2988.3230 3009.3947 3042.3280 3053.9499 3078.3883 3123.2661 3172.9894 3180.3381 3427.1412 3548.4164 5.3086 4.0216 2.9835 6.1613 5.6826 4.1352 4.9455 1.3400 3.6174 1.8756 3.8901 2.9688 4.3885 3.2412 3.7967 2.9536 3.0642 4.5619 3.7997 2.9431 1.9499 3.0224 3.7648 1.7414 2.4257 1.6748 1.5978 2.5973 2.3088 1.4102 2.5735 2.4113 2.0198 1.6276 2.0961 1.5754 2.1747 1.7499 2.6654 1.3379 1.3905 1.3374 1.1648 1.5958 1.4412 1.3626 1.6356 1.4510 2.7866 2.7819 1.0868 1.5265 1.1370 1.4747 8.1076 7.0103 1.0892 1.0620 1.0636 1.0650 1.0850 1.0968 1.1000 1.1026 1.0897 1.0949 1.0931 1.0452 1.0960 0.0104 0.0230 0.0352 0.1074 0.1250 0.1318 0.1970 0.0669 0.2103 0.1208 0.3340 0.2799 0.4465 0.4286 0.5302 0.5132 0.6166 0.9653 0.9983 0.8395 0.5968 1.0031 1.3752 0.6779 0.9864 0.7476 0.7391 1.2827 1.1772 0.7449 1.4470 1.5598 1.3445 1.1097 1.5255 1.1976 1.6782 1.4027 2.2687 1.1602 1.2226 1.2252 1.1136 1.6028 1.5457 1.4644 1.7922 1.5985 3.1192 3.1902 1.3465 1.9040 1.4278 1.8730 11.8388 10.4313 1.7365 5.5496 5.5719 5.6036 5.7895 5.9811 6.0445 6.1561 6.2626 6.4948 6.5140 7.2328 8.1304 0.6548 1.5872 0.9413 0.8421 0.2365 7.5303 0.5039 38.6698 3.7615 30.9608 1.7025 1.8491 4.3925 0.3626 14.6263 15.6842 13.8584 18.5646 20.5075 76.1829 134.5203 37.7033 8.8561 28.0524 19.3000 4.0935 22.3603 75.2891 64.8249 0.6279 108.6196 6.3998 16.1634 13.3843 19.0114 12.6462 16.4085 18.4412 30.0590 7.2060 21.0001 8.2157 2.3475 6.1527 10.2962 0.9244 10.9749 6.1453 2.5460 11.7746 10.7725 65.3710 0.9656 55.0974 25.5872 58.8657 42.4043 24.5502 22.4747 58.3473 37.5565 32.5524 44.1577 39.1894 11.4373 3.7703 0.1030 3.3416 2.3866 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.07 0.17 -0.03 -0.09 -0.17 -0.19 0.06 0.05 -0.02 -0.01 -0.01 0.15 0.03 0.14 0.10 0.03 0.17 0.01 -0.06 -0.14 0.10 0.02 -0.08 0.00 -0.06 -0.15 0.01 -0.05 -0.13 -0.01 -0.03 -0.09 0.00 -0.02 -0.07 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 0.13 0.05 0.30 0.31 0.03 0.08 0.23 0.05 0.29 -0.08 0.00 0.25 0.23 0.11 -0.15 0.06 -0.01 -0.13 0.02 -0.05 -0.13 -0.17 0.06 0.06 -0.33 0.03 -0.02 -0.02 -0.02 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.06 -0.05 -0.09 -0.07 0.05 0.26 -0.11 0.00 0.01 -0.10 0.01 -0.08 0.00 0.02 -0.05 0.12 0.00 -0.02 0.02 0.04 -0.07 0.02 0.00 -0.04 -0.05 -0.01 0.03 0.19 -0.01 -0.03 -0.08 -0.02 0.06 0.22 -0.01 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