Gaussian 09 GINC-KIMIK2160 CBGUSER 000151515 EM64L-G09RevD.01 2-Sep-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 247.6122999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,7,18,4,8,6,5,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s4;s5;s3s4;s5s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5349.inp" -scrdir="/scratch/" chk=000151515.chk nprocshared=12 mem=21GB #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 000151515 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 6 8 6 8 10 7 9 11 12 13 9 19 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 1.7208 1.3865 1.3719 1.2233 1.3938 1.4708 1.3968 1.4766 1.3425 1.3951 1.3971 1.3973 1.4769 1.0837 1.3955 1.0862 1.3952 1.0865 1.3948 1.0868 1.3949 1.0873 1.3957 1.0862 1.0862 1.395 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 6 6 8 2 2 7 2 2 4 5 5 12 3 3 4 5 5 8 4 4 14 6 6 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16 2 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 6 8 10 10 7 9 9 4 11 11 12 13 13 4 9 9 8 19 19 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 16 17 17 118.4472 118.8473 120.3827 120.77 113.9686 124.2624 121.7619 122.8549 117.1579 119.9871 120.185 120.1495 119.6656 122.3382 121.452 116.2098 119.3742 124.1127 116.499 119.5105 121.3456 119.1439 119.8088 120.5528 119.6384 120.1668 122.0827 117.7372 120.1733 121.3852 118.4395 120.1865 119.9138 119.8997 120.1245 119.9457 119.9298 120.0072 119.2201 120.772 119.9955 119.2132 120.7912 120.0086 119.9996 119.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 8 8 10 10 6 6 10 10 6 6 8 8 2 2 9 9 2 2 7 7 2 2 4 4 5 5 13 13 5 5 12 12 3 3 4 4 4 4 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 27 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 9 4 11 2 11 2 11 3 9 3 9 14 20 14 20 12 13 12 13 8 19 8 19 15 21 15 21 16 22 16 22 17 23 17 23 5 19 5 19 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 1 17 1 17 1 16 1 16 179.8408 0.8023 -0.45 179.5892 -0.0308 179.929 -179.9756 -0.0159 -179.8183 0.2055 0.1263 -179.8499 -0.0206 179.9951 -179.9644 0.0513 -149.0656 30.935 29.9998 -149.9996 -0.6235 -179.2085 -179.5902 1.8249 179.9973 -0.0266 0.0353 -179.9887 -179.9826 1.3743 0.0168 -178.6264 179.9908 0.5148 -0.0086 -179.4846 -179.8725 -1.1815 0.104 178.7949 0.0376 -179.996 -179.9777 -0.0114 -0.0183 179.9922 -179.9946 0.0159 -0.0248 -179.7221 178.6764 -1.0209 0.0082 -179.8743 179.4996 -0.383 -0.0183 179.9712 -179.9846 0.0049 179.9634 0.0244 -0.3441 179.7169 -179.9552 -0.0162 -0.0745 179.8646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7360 LenP2D= 24493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.27D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.01259 0.01795 0.01806 0.01924 0.02051 0.02061 0.02125 0.02132 0.02137 0.02139 0.02146 0.02147 0.02148 0.02150 0.02151 0.02154 0.02154 0.02156 0.02157 0.02162 0.02300 0.02512 0.04037 0.11234 0.15464 0.15767 0.16000 0.16001 0.16004 0.16008 0.16032 0.16076 0.19942 0.21935 0.21993 0.22374 0.22607 0.23427 0.24187 0.24559 0.24928 0.24973 0.25115 0.25343 0.28357 0.28666 0.34287 0.34973 0.35123 0.35162 0.35175 0.35197 0.35231 0.35251 0.35259 0.35510 0.35948 0.37711 0.40249 0.42122 0.42216 0.43044 0.44755 0.45926 0.46034 0.46285 0.46367 0.46412 0.46533 0.46674 0.47217 0.50823 0.56676 0.89424 RFO step: Lambda=-3.74411505D-09. 1 2 0.00009668 0.00000001 0.00000005 0.00000005 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 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 3.43660 2.65473 2.66513 2.41186 2.67986 2.81418 2.68177 2.79333 2.60707 2.66628 2.68896 2.68837 2.76769 2.06329 2.65532 2.06926 2.65991 2.06696 2.66018 2.06739 2.66297 2.06453 2.68776 2.06863 2.06955 2.66438 2.06641 2.66093 2.06643 2.08600 2.09527 2.06472 2.12320 1.95339 2.11161 2.21818 2.12324 2.02904 2.13090 2.11327 2.10030 2.06961 2.14043 2.14309 1.99967 2.15058 2.09816 2.03443 2.10319 2.04871 2.13129 2.06860 2.08779 2.12679 2.11110 2.10566 2.06641 2.11207 2.08190 2.08922 2.09443 2.09806 2.09070 2.10453 2.08517 2.09349 2.07620 2.10536 2.10163 2.07490 2.10605 2.10224 2.07894 2.08176 2.12249 3.13971 0.00095 0.00165 -3.14107 -0.00194 3.14086 3.14112 0.00073 -3.14047 -0.00024 -0.00040 3.13984 -0.00040 3.14082 -3.14050 0.00072 3.08806 -0.05387 -0.05658 3.08467 -0.00330 3.13313 3.14159 -0.00516 -3.14104 0.00007 -0.00059 3.14053 3.13885 -0.00762 -0.00241 3.13431 -3.13876 0.00167 0.00250 -3.14025 -3.14010 0.00647 0.00285 -3.13376 -0.00005 -3.14150 -3.14125 0.00049 0.00012 3.14144 -3.14099 0.00034 0.00065 3.14034 -3.13617 0.00352 -0.00084 3.14002 -3.14126 -0.00041 0.00019 -3.14113 -3.14155 0.00032 -3.14152 0.00109 0.00197 -3.13860 -3.14157 -0.00100 0.00076 3.14133 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00009 -0.00008 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00005 -0.00011 -0.00009 -0.00002 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00007 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00003 0.00005 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00016 -0.00014 -0.00019 -0.00017 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00007 0.00005 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 3.43663 2.65468 2.66518 2.41184 2.67985 2.81421 2.68178 2.79330 2.60707 2.66628 2.68894 2.68835 2.76770 2.06329 2.65533 2.06926 2.65992 2.06696 2.66021 2.06740 2.66298 2.06454 2.68777 2.06863 2.06955 2.66437 2.06641 2.66094 2.06643 2.08596 2.09530 2.06471 2.12318 1.95338 2.11168 2.21812 2.12323 2.02902 2.13093 2.11326 2.10028 2.06964 2.14043 2.14311 1.99964 2.15055 2.09816 2.03446 2.10318 2.04873 2.13128 2.06859 2.08780 2.12680 2.11109 2.10567 2.06642 2.11206 2.08191 2.08922 2.09444 2.09805 2.09069 2.10453 2.08518 2.09348 2.07619 2.10535 2.10164 2.07489 2.10604 2.10225 2.07893 2.08176 2.12249 3.13964 0.00092 0.00170 -3.14103 -0.00196 3.14084 3.14111 0.00073 -3.14049 -0.00027 -0.00043 3.13980 -0.00040 3.14082 -3.14049 0.00073 3.08790 -0.05401 -0.05678 3.08450 -0.00332 3.13308 -3.14157 -0.00517 -3.14104 0.00008 -0.00059 3.14053 3.13885 -0.00765 -0.00243 3.13425 -3.13876 0.00168 0.00252 -3.14022 -3.14006 0.00654 0.00290 -3.13368 -0.00005 -3.14150 -3.14124 0.00049 0.00012 3.14145 -3.14099 0.00034 0.00066 3.14033 -3.13613 0.00354 -0.00083 3.14002 -3.14127 -0.00042 0.00019 -3.14114 -3.14154 0.00032 -3.14152 0.00110 0.00199 -3.13857 -3.14158 -0.00102 0.00075 3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000476 0.000097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.467326e-09 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 1 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 6 8 6 8 10 7 9 11 12 13 9 19 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 1.8186 1.4048 1.4103 1.2763 1.4181 1.4892 1.4191 1.4782 1.3796 1.4109 1.4229 1.4226 1.4646 1.0918 1.4051 1.095 1.4076 1.0938 1.4077 1.094 1.4092 1.0925 1.4223 1.0947 1.0952 1.4099 1.0935 1.4081 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 6 6 8 2 2 7 2 2 4 5 5 12 3 3 4 5 5 8 4 4 14 6 6 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16 2 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 6 8 10 10 7 9 9 4 11 11 12 13 13 4 9 9 8 19 19 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 16 17 17 119.5188 120.0503 118.2995 121.6502 111.9213 120.9863 127.0922 121.6528 116.2554 122.0918 121.0813 120.3386 118.5801 122.6375 122.79 114.5724 123.2192 120.2158 116.5644 120.5037 117.3824 122.1139 118.5223 119.6214 121.8564 120.9573 120.6455 118.3966 121.0126 119.2838 119.7035 120.002 120.2099 119.7881 120.5808 119.4713 119.9479 118.9575 120.628 120.4144 118.8828 120.6679 120.4493 119.1142 119.2762 121.6096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 8 8 10 10 6 6 10 10 6 6 8 8 2 2 9 9 2 2 7 7 2 2 4 4 5 5 13 13 5 5 12 12 3 3 4 4 4 4 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 9 4 11 2 11 2 11 3 9 3 9 14 20 14 20 12 13 12 13 8 19 8 19 15 21 15 21 16 22 16 22 17 23 17 23 5 19 5 19 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 1 17 1 17 1 16 1 179.8919 0.0545 0.0947 -179.9702 -0.1109 179.9577 179.9729 0.0416 -179.9359 -0.0138 -0.0227 179.8994 -0.0228 179.9557 -179.9375 0.041 176.9329 -3.0865 -3.2419 176.7386 -0.1892 179.5153 -180.0 -0.2956 -179.9685 0.0042 -0.0337 179.939 179.843 -0.4364 -0.1379 179.5827 -179.8376 0.0958 0.1435 -179.9231 -179.9147 0.3709 0.1634 -179.5511 -0.0027 -179.9945 -179.9801 0.0281 0.0069 179.9914 -179.9652 0.0193 0.0372 179.9282 -179.6895 0.2015 -0.048 179.9099 -179.9812 -0.0232 0.0109 -179.9735 -179.9973 0.0182 -179.9958 0.0627 0.1129 -179.8286 -179.9987 -0.0572 0.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.6122999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,7,18,4,8,6,5,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s4;s5;s3s4;s5s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676451 0.000000 9.100237 4.074216 0.000000 8.772277 2.428958 2.363184 0.000000 5.991980 1.386529 3.548591 2.789013 0.000000 8.041158 1.371929 3.592976 1.393842 2.369999 0.000000 4.515345 2.401325 4.819703 4.261233 1.476635 3.674246 0.000000 8.245327 2.851013 1.223281 1.470829 2.434844 2.466657 3.814926 0.000000 6.795285 2.412573 2.358598 2.502666 1.342465 2.797553 2.463660 1.476890 0.000000 10.164097 3.694514 2.844667 1.396814 4.185511 2.421426 5.656222 2.493298 3.798597 0.000000 8.869413 2.361290 4.773396 2.415126 3.630150 1.395086 4.759185 3.751997 4.191119 2.797586 0.000000 4.000043 3.634444 5.185181 5.159089 2.491388 4.804403 1.397133 4.401827 2.949812 6.537966 5.972080 0.000000 3.999900 2.820613 5.972338 5.054566 2.491085 4.170305 1.397298 4.890077 3.670870 6.401823 4.961556 2.415960 0.000000 10.828161 4.160092 4.237111 2.412215 5.004391 2.789198 6.410885 3.766732 4.913233 1.395484 2.418508 7.435441 6.939608 0.000000 10.245087 3.644415 5.028589 2.785314 4.783559 2.414151 6.036796 4.255975 5.070347 2.419484 1.395228 7.194372 6.324397 1.395676 0.000000 2.703364 4.775298 6.549698 6.510335 3.772333 6.040867 2.419945 5.786859 4.323965 7.898177 7.111658 1.394835 2.789650 8.741570 8.398273 0.000000 2.703239 4.189330 7.189097 6.427890 3.772242 5.549919 2.420192 6.166515 4.844781 7.785911 6.287038 2.789884 1.394865 8.323930 7.666151 2.416097 0.000000 1.720775 4.997535 7.436378 7.052475 4.271205 6.352432 2.794570 6.543308 5.107220 8.445205 7.246227 2.416152 2.416030 9.133377 8.604559 1.394996 1.394990 0.000000 6.609045 3.410515 2.599830 3.471769 2.146715 3.880724 2.751147 2.187193 1.083690 4.667005 5.274606 2.746812 4.048222 5.874894 6.126371 4.038074 5.015066 5.011070 0.000000 10.836044 4.592851 2.589724 2.170144 4.854031 3.413117 6.326448 2.735061 4.192252 1.086226 3.883685 7.067071 7.192943 2.145618 3.397314 8.453276 8.558860 9.116806 4.882239 0.000000 8.571672 2.589353 5.723660 3.403424 3.972385 2.160540 4.830220 4.625757 4.803487 3.884102 1.086545 6.103148 4.750718 3.400288 2.150958 7.095332 5.971943 7.039373 5.871575 4.970150 0.000000 4.833454 4.000318 4.673312 5.052414 2.740098 4.966267 2.178516 4.084933 2.722471 6.365969 6.229543 1.086756 3.415335 7.391352 7.333460 2.130166 3.875873 3.385095 2.259656 6.756201 6.517176 0.000000 4.841536 2.557293 6.115129 4.846421 2.727592 3.792943 2.171882 4.967211 3.982121 6.100254 4.352698 3.411482 1.087288 6.459204 5.710740 3.876627 2.138309 3.390608 4.563964 6.976448 4.017832 4.333698 0.000000 11.913882 5.246157 4.914048 3.397773 6.068411 3.875405 7.487496 4.644170 5.892052 2.153849 3.401680 8.488075 8.021736 1.086210 2.153871 9.807236 9.406545 10.217756 6.805838 2.466182 4.294582 8.398116 7.521343 0.000000 10.959487 4.513537 6.096943 3.871517 5.743181 3.398774 6.912929 5.342167 6.123747 3.402652 2.153953 8.110459 7.060513 2.154186 1.086204 9.258846 8.354461 9.366798 7.188708 4.290201 2.474764 8.307275 6.355210 2.479081 0.000000 2.866229 5.720498 7.054468 7.281151 4.636530 6.930773 3.399268 6.426038 4.984379 8.646110 8.049077 2.146506 3.876585 9.563368 9.300063 1.087015 3.406347 2.163157 4.515625 9.118880 8.080018 2.431369 4.963625 10.610933 10.186513 0.000000 2.866348 4.832418 8.088944 7.149061 4.636188 6.154887 3.399435 7.027485 5.775749 8.462285 6.713920 3.876801 2.146440 8.873592 8.093758 3.406457 1.086993 2.163335 6.013733 9.292641 6.252996 4.962857 2.443202 9.942558 8.680322 4.313572 0.000000 1.1635914 0.1616108 0.1434391 -9.98065 -9.97581 -9.93984 -9.93059 -9.92970 -9.92905 -9.92819 -9.92613 -9.92565 -9.92344 -9.91922 -9.91745 -9.91518 -9.20081 -7.02612 -7.01280 -7.01202 -1.04985 -0.96185 -0.84626 -0.81397 -0.79858 -0.75671 -0.72425 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71970 -18.84920 -18.73701 -9.99828 -9.98975 -9.98065 -9.97581 -9.93984 -9.93059 -9.92970 -9.92905 -9.92819 -9.92613 -9.92565 -9.92344 -9.91922 -9.91745 -9.91518 -9.20081 -7.02612 -7.01280 -7.01202 -1.04985 -0.96185 -0.84626 -0.81397 -0.79858 -0.75671 -0.72425 -0.71073 -0.70069 -0.68346 -0.62040 -0.60299 -0.57915 -0.56455 -0.54934 -0.51494 -0.49857 -0.48890 -0.45574 -0.44735 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0.92645 0.96190 0.73961 0.08654 0.14004 0.20885 1.17430 0.81405 0.75020 0.52977 0.93316 0.93372 0.78325 0.04420 0.16713 0.23874 1.17434 0.81397 0.75366 0.54636 0.92583 0.91325 0.79540 0.05543 0.18720 0.20878 1.17435 0.81398 0.75352 0.54640 0.93369 0.90859 0.78970 0.08401 0.14935 0.21668 1.17436 0.81411 0.75416 0.52766 0.95186 0.91768 0.76025 0.16326 -0.05366 0.23798 1.17440 0.81410 0.75876 0.51927 0.92558 0.94661 0.74729 0.00512 0.08706 0.23263 1.17434 0.81403 0.75176 0.51347 0.93449 0.89812 0.80251 0.05875 0.06741 0.20018 1.17435 0.81403 0.75248 0.51200 0.92316 0.91062 0.80082 -0.01823 0.13433 0.19454 1.17437 0.81396 0.75473 0.61105 0.80342 0.94308 0.85376 -0.06096 0.07306 0.20840 0.51090 0.21335 0.51300 0.20175 0.51521 0.22119 0.51824 0.22487 0.51594 0.21938 0.51932 0.23864 0.51881 0.23885 0.51530 0.22510 0.51549 0.22645 0.0662 3.2474 -0.2688 3.2592 -105.4570 -109.7412 -112.2440 -14.2942 0.6997 4.2521 3.6904 -0.5938 -3.0966 -14.2942 0.6997 4.2521 -241.5926 39.4203 1.9817 -10.6831 21.1221 -6.5373 -35.0717 -7.1084 -4.0703 11.9045 -7716.0760 -1210.9229 -178.2638 -208.6865 -0.3268 -199.4157 15.1403 1.3287 -5.1094 -1453.0906 -1399.8619 -226.4237 36.2944 20.1979 -5.8628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.6122999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,7,18,4,8,6,5,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s4;s5;s3s4;s5s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.764758 0.000000 9.401282 4.181503 0.000000 8.946034 2.469655 2.428332 0.000000 6.119037 1.404823 3.665694 2.846727 0.000000 8.173179 1.410328 3.693121 1.418122 2.432062 0.000000 4.640897 2.389349 4.965379 4.315634 1.478164 3.712569 0.000000 8.475005 2.905300 1.276299 1.489199 2.502450 2.518702 3.902172 0.000000 7.041984 2.423308 2.408035 2.485304 1.379602 2.810322 2.558916 1.464598 0.000000 10.351315 3.743973 2.925237 1.419132 4.264521 2.435813 5.729398 2.539597 3.812323 0.000000 8.942005 2.395894 4.899470 2.475451 3.691072 1.410937 4.777729 3.828879 4.218769 2.841020 0.000000 4.100455 3.721273 5.330265 5.283662 2.526150 4.942674 1.422938 4.511715 3.047798 6.694906 6.114759 0.000000 4.101511 2.723108 6.177366 5.085745 2.516582 4.128079 1.422623 5.012622 3.819681 6.434843 4.843071 2.446509 0.000000 10.978099 4.214309 4.328331 2.452080 5.086626 2.804931 6.473320 3.825249 4.934887 1.405136 2.457889 7.603506 6.921997 0.000000 10.336593 3.685827 5.141555 2.836686 4.853058 2.422520 6.070795 4.325622 5.094038 2.448673 1.407566 7.351371 6.235759 1.422303 0.000000 2.791089 4.849848 6.725285 6.637573 3.819093 6.167485 2.463161 5.917927 4.454426 8.055009 7.229197 1.407708 2.827940 8.898938 8.533261 0.000000 2.791853 4.131338 7.419836 6.481939 3.814508 5.534183 2.464841 6.311838 5.018771 7.840638 6.186257 2.829697 1.409182 8.322521 7.589421 2.460034 0.000000 1.818570 4.992835 7.634644 7.129821 4.300468 6.394224 2.822329 6.672248 5.253163 8.537548 7.240592 2.427226 2.425989 9.196260 8.618139 1.409927 1.408101 0.000000 6.870160 3.412920 2.645833 3.471171 2.147454 3.902147 2.830390 2.183446 1.091846 4.703497 5.310384 2.771778 4.232799 5.916576 6.164849 4.129826 5.230736 5.169124 0.000000 11.013395 4.618399 2.591025 2.154619 4.896119 3.415689 6.373355 2.720269 4.159209 1.095004 3.935538 7.177944 7.230695 2.193017 3.455959 8.573289 8.619364 9.195098 4.871322 0.000000 8.565132 2.594519 5.840849 3.456756 3.997455 2.170871 4.798996 4.689339 4.812670 3.934580 1.093788 6.205747 4.539957 3.460255 2.191522 7.164375 5.774733 6.963463 5.881794 5.028837 0.000000 4.945920 4.130739 4.754166 5.196173 2.762856 5.153183 2.192857 4.159901 2.749988 6.555888 6.451282 1.094017 3.446729 7.617795 7.569559 2.154840 3.923525 3.411437 2.110943 6.879311 6.713017 0.000000 4.960914 2.337350 6.298943 4.805478 2.722848 3.632221 2.176663 5.055509 4.101531 6.048789 4.073338 3.436321 1.092501 6.331066 5.480424 3.920439 2.169117 3.417760 4.744471 6.951976 3.607707 4.352751 0.000000 12.072746 5.308741 5.005894 3.444683 6.160534 3.899574 7.560601 4.709802 5.923417 2.172700 3.444974 8.668652 8.013886 1.094672 2.183626 9.977521 9.412640 10.290507 6.859569 2.538117 4.362983 8.639307 7.404109 0.000000 11.026241 4.561107 6.217851 3.931838 5.817650 3.416835 6.945061 5.420775 6.156391 3.439224 2.167354 8.274829 6.947118 2.185753 1.095160 9.395501 8.244935 9.364101 7.235001 4.364517 2.523781 8.563404 6.088075 2.512847 0.000000 2.920629 5.838008 7.237051 7.448130 4.702610 7.107224 3.455901 6.575427 5.122167 8.852379 8.231011 2.178493 3.921401 9.781789 9.503066 1.093496 3.447804 2.178222 4.592342 9.280646 8.217936 2.485183 5.013902 10.845565 10.397798 0.000000 2.923310 4.761475 8.349808 7.200870 4.695264 6.116073 3.457513 7.192731 5.972740 8.504460 6.558523 3.923174 2.180255 8.838804 7.962643 3.448342 1.093508 2.176958 6.268162 9.354707 5.979323 5.016939 2.508300 9.912168 8.499057 4.346876 0.000000 1.1008365 0.1579629 0.1381569 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= 194 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7335 LenP2D= 24283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1186.14931541989 -1185.52234547027 0.626969949620 -1186.13682413831 -0.614478668044 -1186.43392267296 -0.297098534648 -1186.44466471693 -0.010742043970 -1186.46035474073 -0.015690023797 -1186.46114493700 -0.000790196269 -1186.46142673368 -0.000281796685 -1186.46149251986 -0.000065786176 -1186.46150059433 -0.000008074472 -1186.46150362775 -0.000003033421 -1186.46154531877 -0.000041691021 -1186.46154520010 0.000000118675 -1186.46154539806 -0.000000197962 -1186.46154564665 -0.000000248592 -1186.46154569549 -0.000000048844 -1186.46154569726 -0.000000001770 -1186.46154569732 -0.000000000060 -1186.46154569733 -0.000000000006 -1186.46154569729 0.000000000037 -1186.46154570 20 1.182794329216e+03 -5.286955513494e+03 1.666914232505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231887569. IVT= 149620 IEndB= 149620 NGot= 2818572288 MDV= 2591119488 LenX= 2591119488 LenY= 2591076611 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60337801e-02 1.27763969e+00 -1.05764748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044128346 0.006306761 -0.000787869 0.019508544 0.005177282 0.001718641 -0.033610553 -0.067302705 0.006209962 0.008701872 -0.014341951 0.001288602 0.035712823 0.009058506 -0.003650940 -0.018259054 0.012166323 -0.000232793 -0.023178991 0.005239835 0.000308028 0.034793655 0.036305201 -0.004027818 -0.035915925 -0.012887554 0.000918261 -0.014121461 0.003626388 -0.000370174 0.002396703 0.016810691 -0.001588135 0.006433474 -0.008856226 -0.004249870 0.002601446 0.010895291 0.003451564 -0.012451818 -0.008570381 0.000754113 0.001765004 0.009943497 -0.000975842 0.003649133 -0.010812838 -0.004427938 0.001281234 0.011326016 0.005266882 -0.027173679 -0.003485338 0.000875394 0.004774146 -0.001614865 0.001296797 0.003222332 -0.007715087 0.000758726 0.005132980 0.003435150 -0.000406121 -0.004582274 -0.002987839 -0.001724470 -0.005031354 0.001618055 0.000299080 -0.006054826 -0.000179418 -0.000000963 -0.002075899 0.005630892 -0.000549777 0.004486546 -0.002462561 -0.001770978 0.003867595 0.003676874 0.001617636 0.067302705 0.014613441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.47991138284 -1186.48018218249 -0.000270799647 -1186.48018316082 -0.000000978330 -1186.48022567495 -0.000042514126 -1186.48022495152 0.000000723428 -1186.48022596934 -0.000001017822 -1186.48022594366 0.000000025680 -1186.48022608205 -0.000000138390 -1186.48022608346 -0.000000001412 -1186.48022608361 -0.000000000147 -1186.48022608365 -0.000000000039 -1186.48022608365 -0.000000000009 -1186.48022608 12 1.181626473738e+03 -5.246053883247e+03 1.647130517966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231887569. IVT= 149620 IEndB= 149620 NGot= 2818572288 MDV= 2591119488 LenX= 2591119488 LenY= 2591076611 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.07083 -0.30451 0.51773 -2.02651 0.43421 -1.37089 -2.16270 -0.51783 0.64632 1.75244 1.62488 1.33428 0.01289 0.09204 -0.00006 0.08906 0.04565 -0.25643 -0.05898 -0.05482 0.03883 -0.05104 0.09874 0.11099 0.00677 -0.01755 0.00308 -0.00769 -0.01834 -0.03110 -0.00458 -0.07294 0.08078 0.00640 0.00667 -0.05239 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97468 1.01025 1.08958 0.92820 1.78235 1.80284 1.80227 0.22883 0.22719 0.22785 0.66443 0.92577 0.91172 0.56876 0.95288 0.97414 1.13229 0.85937 0.94439 0.90586 1.03428 1.15846 1.25420 0.21944 0.33533 0.45521 1.13254 0.85916 0.97491 0.86834 1.27864 1.09590 0.98725 0.41493 0.26914 0.36534 1.17431 0.81382 0.75189 0.45516 0.92722 0.89975 0.79981 -0.09735 -0.15917 0.24315 1.17449 0.81369 0.77804 0.35231 0.89308 0.82084 0.79887 -0.08656 0.00061 0.20351 1.17443 0.81375 0.77305 0.34844 0.73482 0.97692 0.82510 0.05054 -0.07951 0.19692 1.17432 0.81388 0.75301 0.45029 0.89187 0.92765 0.79707 -0.11985 -0.26670 0.22676 1.17452 0.81385 0.78248 0.30792 0.91521 0.87448 0.71919 0.05175 0.04363 0.18017 1.17428 0.81398 0.74334 0.56476 0.91920 0.92811 0.80091 0.08336 0.12835 0.26296 1.17439 0.81401 0.75554 0.56572 0.91665 0.95736 0.73387 0.09173 0.13203 0.21293 1.17433 0.81408 0.75022 0.54235 0.92772 0.92286 0.78153 0.04605 0.15323 0.24215 1.17437 0.81400 0.75259 0.56718 0.91605 0.94289 0.75386 0.04748 0.16319 0.23068 1.17438 0.81400 0.75384 0.55803 0.93196 0.93447 0.74363 0.07566 0.12921 0.22823 1.17440 0.81414 0.75368 0.54056 0.94546 0.90610 0.75727 0.15653 -0.04197 0.24061 1.17444 0.81413 0.75844 0.53883 0.91586 0.93853 0.74162 0.00102 0.08817 0.23644 1.17437 0.81405 0.75226 0.53174 0.93097 0.91838 0.76948 0.07195 0.02362 0.22755 1.17437 0.81406 0.75228 0.53624 0.91216 0.93828 0.76839 -0.03158 0.11572 0.22874 1.17452 0.81396 0.75298 0.64809 0.76096 0.95165 0.81484 -0.04451 -0.00284 0.24807 0.50969 0.24298 0.50877 0.20901 0.51095 0.22885 0.51592 0.24698 0.51177 0.21497 0.51467 0.24698 0.51463 0.24762 0.51077 0.22821 0.51100 0.22952 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 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H -0.039563 -0.298832 -0.246154 0.191415 0.251121 0.185542 0.351696 0.136793 -0.419250 -0.354234 -0.354513 -0.362286 -0.343418 -0.246778 -0.207479 -0.214382 -0.208662 -0.117728 0.247324 0.282222 0.260197 0.237101 0.273256 0.238354 0.237746 0.261028 0.259485 0.00000 1.45698434e-02 1.38359869e+00 1.33279856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0370 3.5168 0.3388 3.5332 -107.9471 -108.6785 -115.1609 -16.7804 -1.4475 -0.0926 2.6484 1.9170 -4.5654 -16.7804 -1.4475 -0.0926 -258.6569 45.6921 4.6747 -1.4499 19.5128 4.3830 -41.4082 -7.4141 8.0830 2.4065 -8037.1798 -1316.5540 -133.4193 -313.2811 -30.0929 -258.7929 -52.3738 -14.4164 -51.9052 -1498.1243 -1461.7054 -252.5876 -9.4344 -25.1438 -18.4302 0 -1186.4802261 3.836E-9 8.296E-6 1.9690075,1.4252509,-3.3942584,-12.475794,-1.0761737,-0.0688328 C01 [X(C15H9Cl1O2)] 0.0145698 1.3835987 0.1332799 @ 0.000006764 0.000003012 0.000001170 0.000034413 -0.000009603 0.000000346 0.000006716 0.000011659 0.000000537 0.000005798 0.000011464 0.000000852 -0.000020397 0.000024252 0.000002627 -0.000025772 -0.000005519 -0.000001320 0.000007184 -0.000004384 -0.000001596 -0.000009882 -0.000025918 -0.000003504 0.000019926 -0.000001401 0.000000274 -0.000000512 -0.000007516 -0.000001660 0.000008284 0.000002767 0.000000405 -0.000019209 0.000004202 -0.000000053 -0.000008744 -0.000005484 -0.000000103 -0.000001752 -0.000002439 -0.000000444 -0.000001038 0.000000969 -0.000000070 0.000011376 0.000004970 -0.000000163 0.000002353 0.000003429 0.000001732 -0.000004073 -0.000002115 0.000000525 0.000001775 -0.000002924 -0.000001677 -0.000001217 -0.000000144 -0.000000816 -0.000002140 -0.000000614 0.000000210 -0.000000437 -0.000002664 0.000000516 -0.000003171 0.000004872 0.000001251 -0.000001429 -0.000001987 -0.000000932 -0.000002067 -0.000001806 -0.000000179 0.000000162 0.000000317 0.000000745 -0.000002910 0.000002606 0.000001328 247.6122999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,7,18,4,8,6,5,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s4;s5;s3s4;s5s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000151515 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.6122999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,7,18,4,8,6,5,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s4;s5;s3s4;s5s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23157.inp" -scrdir="/scratch/" chk=000151515-Freq.chk nprocshared=12 mem=21GB #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 000151515 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000076 0.000024 0.113223 0.033107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.269433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.8166428063 206 480 206 66 66 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 27 27 27 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 0 247.6122999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,7,18,4,8,6,5,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s4;s5;s3s4;s5s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.764758 0.000000 9.401283 4.181504 0.000000 8.946035 2.469655 2.428332 0.000000 6.119038 1.404823 3.665694 2.846727 0.000000 8.173179 1.410328 3.693122 1.418123 2.432061 0.000000 4.640897 2.389349 4.965379 4.315634 1.478164 3.712569 0.000000 8.475005 2.905301 1.276299 1.489199 2.502451 2.518703 3.902173 0.000000 7.041984 2.423308 2.408036 2.485304 1.379602 2.810322 2.558916 1.464599 0.000000 10.351315 3.743973 2.925237 1.419131 4.264520 2.435813 5.729398 2.539597 3.812323 0.000000 8.942006 2.395895 4.899470 2.475452 3.691072 1.410937 4.777729 3.828879 4.218769 2.841020 0.000000 4.100455 3.721273 5.330266 5.283663 2.526150 4.942674 1.422938 4.511715 3.047798 6.694906 6.114759 0.000000 4.101511 2.723107 6.177366 5.085745 2.516582 4.128079 1.422623 5.012622 3.819680 6.434843 4.843072 2.446509 0.000000 10.978099 4.214309 4.328331 2.452080 5.086626 2.804931 6.473320 3.825249 4.934887 1.405135 2.457889 7.603506 6.921997 0.000000 10.336594 3.685828 5.141556 2.836686 4.853058 2.422521 6.070795 4.325623 5.094038 2.448673 1.407566 7.351372 6.235760 1.422303 0.000000 2.791090 4.849848 6.725285 6.637573 3.819093 6.167485 2.463161 5.917927 4.454425 8.055008 7.229197 1.407708 2.827940 8.898938 8.533262 0.000000 2.791853 4.131338 7.419836 6.481939 3.814508 5.534183 2.464840 6.311838 5.018771 7.840638 6.186258 2.829696 1.409182 8.322521 7.589422 2.460034 0.000000 1.818571 4.992834 7.634644 7.129821 4.300467 6.394224 2.822328 6.672248 5.253162 8.537547 7.240592 2.427225 2.425989 9.196260 8.618139 1.409927 1.408101 0.000000 6.870160 3.412919 2.645834 3.471171 2.147454 3.902147 2.830389 2.183446 1.091846 4.703497 5.310384 2.771777 4.232798 5.916576 6.164850 4.129825 5.230735 5.169123 0.000000 11.013395 4.618399 2.591025 2.154618 4.896118 3.415689 6.373355 2.720269 4.159209 1.095004 3.935538 7.177943 7.230694 2.193017 3.455960 8.573289 8.619364 9.195098 4.871322 0.000000 8.565132 2.594520 5.840849 3.456756 3.997455 2.170871 4.798996 4.689339 4.812669 3.934579 1.093788 6.205747 4.539957 3.460255 2.191522 7.164374 5.774733 6.963462 5.881794 5.028836 0.000000 4.945920 4.130738 4.754167 5.196174 2.762856 5.153183 2.192857 4.159901 2.749989 6.555889 6.451282 1.094017 3.446729 7.617795 7.569560 2.154839 3.923524 3.411436 2.110943 6.879311 6.713017 0.000000 4.960913 2.337350 6.298943 4.805478 2.722847 3.632221 2.176663 5.055510 4.101530 6.048789 4.073338 3.436321 1.092501 6.331066 5.480425 3.920439 2.169117 3.417760 4.744471 6.951976 3.607707 4.352751 0.000000 12.072746 5.308742 5.005894 3.444683 6.160534 3.899575 7.560601 4.709802 5.923418 2.172700 3.444974 8.668652 8.013886 1.094672 2.183626 9.977521 9.412640 10.290507 6.859570 2.538118 4.362984 8.639308 7.404109 0.000000 11.026241 4.561108 6.217851 3.931838 5.817650 3.416835 6.945061 5.420775 6.156391 3.439224 2.167354 8.274830 6.947119 2.185753 1.095159 9.395501 8.244936 9.364101 7.235001 4.364516 2.523781 8.563404 6.088076 2.512846 0.000000 2.920629 5.838007 7.237052 7.448130 4.702610 7.107223 3.455900 6.575427 5.122167 8.852379 8.231011 2.178493 3.921401 9.781789 9.503066 1.093495 3.447803 2.178221 4.592341 9.280646 8.217935 2.485183 5.013902 10.845565 10.397797 0.000000 2.923311 4.761475 8.349809 7.200871 4.695264 6.116073 3.457513 7.192731 5.972740 8.504460 6.558523 3.923174 2.180255 8.838804 7.962643 3.448343 1.093508 2.176959 6.268162 9.354707 5.979322 5.016940 2.508299 9.912167 8.499057 4.346876 0.000000 C15H9ClO2 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 0 247.6122999999999 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,7,18,4,8,6,5,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s4;s5;s3s4;s5s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s1s16s17;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1008364 0.1579629 0.1381569 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= 8515 NPrTT= 43769 LenC2= 7335 LenP2D= 24283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1186.18546503234 -1185.26748619728 0.917978835055 -1186.06550113313 -0.798014935849 -1186.41399674210 -0.348495608966 -1186.45035791760 -0.036361175507 -1186.47754606882 -0.027188151217 -1186.47845329995 -0.000907231126 -1186.47986870502 -0.001415405071 -1186.48011734598 -0.000248640960 -1186.48015609630 -0.000038750326 -1186.48016819817 -0.000012101863 -1186.48022554805 -0.000057349886 -1186.48022366508 0.000001882973 -1186.48022608281 -0.000002417733 -1186.48022598948 0.000000093332 -1186.48022615862 -0.000000169134 -1186.48022616903 -0.000000010417 -1186.48022616947 -0.000000000435 -1186.48022616947 -0.000000000005 -1186.48022616952 -0.000000000044 -1186.48022617 20 1.181626560954e+03 -5.246054201406e+03 1.647130771477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887905. IVT= 149956 IEndB= 149956 NGot= 2818572288 MDV= 2591119152 LenX= 2591119152 LenY= 2591076275 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746192. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 8.79D+02 1.69D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 1.79D+02 2.25D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 1.03D+00 1.67D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 1.05D-03 5.12D-03. 75 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 3.31D-07 4.44D-05. 20 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 3.51D-11 4.40D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 6.78D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.293 6.558 189.854 -0.317 0.606 65.595 592.567 75.645 480.589 -1.525 1.126 97.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.400S Sat Sep 2 17:14:28 2017 -100.71770 -18.84892 -18.74065 -10.00943 -9.99713 -9.98781 -9.98706 -9.95206 -9.94107 -9.93995 -9.93891 -9.93678 -9.93555 -9.93388 -9.93194 -9.92588 -9.92529 -9.92508 -9.19670 -7.02246 -7.00884 -7.00827 -1.03332 -0.93364 -0.83020 -0.80654 -0.78716 -0.75073 -0.72238 -0.71111 -0.69880 -0.68476 -0.61810 -0.60285 -0.57842 -0.56476 -0.54943 -0.51168 -0.50176 -0.48845 -0.44991 -0.44121 -0.43748 -0.43279 -0.42637 -0.41110 -0.40745 -0.40675 -0.38732 -0.37276 -0.36055 -0.35660 -0.35210 -0.34915 -0.33984 -0.33863 -0.33512 -0.31112 -0.30986 -0.28219 -0.26993 -0.25874 -0.24675 -0.23291 -0.21906 -0.20007 -0.11287 -0.07813 -0.06691 -0.05348 -0.02813 -0.02703 0.02513 0.03826 0.07684 0.08169 0.08979 0.10521 0.11337 0.11892 0.12311 0.12987 0.13718 0.14261 0.14987 0.16078 0.17230 0.18233 0.18711 0.20133 0.20930 0.22070 0.23176 0.23682 0.24289 0.25333 0.25460 0.26985 0.27409 0.27791 0.28328 0.29091 0.29940 0.30242 0.30861 0.32459 0.32596 0.33163 0.33420 0.33773 0.34275 0.34453 0.35110 0.36515 0.36967 0.37340 0.37401 0.37744 0.38541 0.39438 0.39710 0.39906 0.40817 0.40864 0.42676 0.43624 0.44485 0.45719 0.46043 0.47287 0.48660 0.49621 0.51626 0.52000 0.52201 0.54752 0.57608 0.57904 0.59461 0.60947 0.61235 0.61666 0.64155 0.65853 0.67548 0.68430 0.68533 0.70085 0.72505 0.76776 0.77197 0.77914 0.80502 0.81575 0.83792 0.85446 0.88301 0.88499 0.90640 0.92897 0.94324 0.95172 0.95978 0.96668 0.98402 1.00926 1.02305 1.05747 1.07383 1.09970 1.11088 1.12560 1.14262 1.19420 1.20003 1.23737 1.26124 1.29715 1.30478 1.41508 1.46296 1.46917 1.68433 1.74129 5.86051 5.89268 5.89549 8.79742 22.21909 22.37905 22.45226 22.49146 22.54128 22.54453 22.55723 22.57083 22.64862 22.65730 22.66887 22.68137 22.72620 22.75446 22.76260 41.50959 41.56548 217.69958 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 Cl O O C C C C C C C C C C C C C C C H H H H H H H H H -0.039556 -0.298832 -0.246162 0.191493 0.251140 0.185610 0.351713 0.136803 -0.419329 -0.354275 -0.354553 -0.362248 -0.343460 -0.246813 -0.207476 -0.214396 -0.208623 -0.117771 0.247344 0.282226 0.260205 0.237074 0.273271 0.238372 0.237734 0.261032 0.259478 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C C C C C C C C -0.039556 -0.298832 -0.246162 0.191493 0.251140 0.185610 0.351713 0.136803 -0.171985 -0.072050 -0.094348 -0.125174 -0.070189 -0.008441 0.030259 0.046635 0.050854 -0.117771 0.00000 -6.07983579e-02 -1.38860773e+00 1.73620870e-02 3.31293239e+02 6.55846427e+00 1.89853521e+02 -3.17132176e-01 6.06003982e-01 6.55954951e+01 -6.4356 -4.9967 -2.5995 0.0017 0.0028 0.0029 18.5131 41.4623 83.0536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1037 41.4513 83.0520 97.6337 143.4585 156.1756 214.4820 237.7416 246.7433 284.4879 309.8307 363.6544 404.5294 427.1604 431.3220 479.1624 489.9535 503.9796 519.1549 578.6989 600.7907 625.7070 633.6693 663.7632 696.0226 722.1735 734.4865 758.8678 782.2096 827.5483 828.8904 844.7378 869.3252 872.5117 884.9748 963.1634 972.1493 980.0804 988.2442 1002.4691 1004.9790 1027.6807 1075.2257 1078.7671 1117.1999 1128.8769 1163.7483 1194.1175 1200.6382 1241.3249 1257.2015 1284.8092 1301.4717 1324.9475 1374.8839 1399.5446 1404.3746 1446.9719 1461.9007 1477.0388 1552.1208 1570.0946 1578.9811 1601.7267 1614.8342 1623.1825 3140.4480 3152.8044 3154.2178 3165.4808 3165.8319 3176.1717 3176.4259 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