Gaussian 09 GINC-KIMIK2035 CBGUSER 000247593 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.6235999999999 0 1 AuxInfo=1/0/N:13,10,11,17,15,18,7,8,14,6,4,5,12,16,3,9,1,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33ClO1C3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s9;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15214.inp" -scrdir="/scratch/" chk=000247593.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247593 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 16 9 4 5 9 7 10 8 11 7 8 13 19 20 12 21 22 23 24 25 26 14 15 27 28 29 16 30 17 31 18 18 32 33 1.7255 1.2126 1.4079 1.4079 1.4911 1.4 1.4932 1.4 1.4932 1.4028 1.4027 1.4939 1.0869 1.0869 1.5039 1.1002 1.1027 1.0976 1.1002 1.0976 1.1027 1.4008 1.404 1.0983 1.1011 1.0983 1.3962 1.0935 1.3979 1.0949 1.3979 1.3982 1.09 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 2 2 3 4 4 4 21 21 22 5 5 5 24 24 25 9 9 14 6 6 6 27 27 28 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 7 10 10 8 11 11 8 13 13 6 19 19 6 20 20 3 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33 120.2849 119.8454 119.8421 119.5801 119.9559 120.4639 119.58 119.9555 120.4644 119.9211 120.0359 120.0384 120.3123 119.8313 119.855 120.3123 119.8308 119.8555 122.5554 120.6645 116.7801 111.6108 111.0057 112.9779 107.0845 107.018 106.817 111.6109 112.9784 111.0044 107.0184 107.084 106.8179 121.5603 118.3895 120.0502 112.4596 110.4664 112.4628 107.0592 107.0206 107.0591 118.5379 120.8811 120.5809 120.3873 119.0393 120.5734 118.8952 118.8987 122.2062 120.176 119.9965 119.8275 118.6425 120.5656 120.7919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 7 7 7 3 3 11 11 3 3 3 8 8 8 8 8 13 13 7 7 13 13 7 7 7 8 8 8 2 2 3 3 9 9 15 15 9 9 14 14 12 12 30 30 12 12 31 31 1 1 14 14 15 15 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 10 7 10 8 11 8 11 2 12 2 12 6 19 6 19 21 22 23 21 22 23 6 20 6 20 24 25 26 24 25 26 4 19 4 19 5 20 5 20 27 28 29 27 28 29 14 15 14 15 16 30 16 30 17 31 17 31 1 18 1 18 18 32 18 32 17 33 17 33 16 33 16 33 1.1089 -179.0267 179.1959 -0.9397 -1.1096 179.0286 -179.1966 0.9415 -89.1084 90.8948 88.9871 -91.0097 -0.5279 179.8987 179.6084 0.035 -59.7702 59.6098 179.5723 120.093 -120.5271 -0.5645 0.5291 -179.8975 -179.6097 -0.0363 59.7861 -179.5555 -59.5925 -120.0746 0.5838 120.5469 -0.0477 179.5256 -179.2669 0.3064 0.0471 -179.5262 179.2663 -0.307 -29.9861 89.5589 -150.8941 150.7956 -89.6594 29.8876 -179.9875 0.0106 0.0094 -179.9925 179.9997 0.0001 0.0016 -179.998 -179.9994 0.0018 -0.0013 180.0 179.9981 -0.0009 -0.0023 179.9987 0.0002 -179.9993 179.9989 -0.0006 -179.9992 0.0004 -0.0002 179.9994 0.0006 -179.999 -179.9999 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9194 LenP2D= 29915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00714 0.00788 0.00847 0.00856 0.00882 0.01522 0.01559 0.01573 0.01647 0.01669 0.01994 0.02051 0.02056 0.02059 0.02072 0.02076 0.02077 0.02106 0.02111 0.02115 0.02116 0.02121 0.02129 0.04110 0.07151 0.07186 0.07194 0.07232 0.07252 0.07274 0.12361 0.15042 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16057 0.16132 0.16492 0.21919 0.22427 0.23521 0.23667 0.24263 0.24677 0.24992 0.24994 0.24999 0.25000 0.25030 0.25162 0.25531 0.27481 0.32525 0.32970 0.33102 0.33211 0.33390 0.33457 0.33572 0.33663 0.33709 0.33861 0.33866 0.33941 0.33944 0.34247 0.34533 0.34662 0.34831 0.34909 0.35179 0.35203 0.41262 0.41517 0.41577 0.41895 0.44572 0.44821 0.45102 0.45281 0.45596 0.46002 0.46110 0.50142 0.85020 RFO step: Lambda=-3.45609828D-07. 1 2 0.00108357 0.00000055 0.00000039 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.44991 2.39519 2.69065 2.69063 2.86292 2.67437 2.87267 2.67438 2.87267 2.67604 2.67603 2.86999 2.07367 2.07366 2.84523 2.09173 2.08938 2.08404 2.09174 2.08404 2.08937 2.68441 2.68585 2.08658 2.09285 2.08656 2.65539 2.06794 2.66089 2.06852 2.66229 2.67759 2.06919 2.06726 2.10863 2.08695 2.08677 2.07098 2.11075 2.10144 2.07100 2.11073 2.10144 2.06303 2.10995 2.11001 2.12633 2.07388 2.08297 2.12631 2.07388 2.08298 2.10946 2.10208 2.07164 1.95120 1.93971 1.93847 1.86680 1.87985 1.88451 1.95118 1.93848 1.93970 1.87985 1.86681 1.88453 2.11045 2.08083 2.09191 1.94670 1.93658 1.94672 1.87189 1.88655 1.87192 2.07269 2.09964 2.11085 2.09720 2.06354 2.12245 2.07656 2.07356 2.13307 2.10214 2.10029 2.08075 2.06935 2.10174 2.11209 0.01396 -3.12119 3.11148 -0.02366 -0.01402 3.12130 -3.11155 0.02377 -1.55161 1.59141 1.54647 -1.59369 -0.00887 3.13703 3.12632 -0.01097 -1.04389 1.04063 3.13904 2.10426 -2.09440 0.00401 0.00899 -3.13693 -3.12636 0.01091 1.04357 -3.13937 -1.04093 -2.10441 -0.00416 2.09427 0.00390 3.14116 -3.11682 0.02044 -0.00396 -3.14121 3.11676 -0.02049 -0.52675 1.55910 -2.63818 2.63628 -1.56105 0.52485 -3.14067 0.00077 -0.00050 3.14094 3.14140 -0.00014 -0.00004 -3.14158 -3.14140 0.00018 0.00004 -3.14156 -3.14153 0.00001 0.00001 3.14156 -0.00002 3.14156 3.14159 -0.00002 3.14156 -0.00001 0.00001 -3.14156 -0.00001 3.14156 -3.14159 -0.00002 -0.00009 -0.00016 0.00006 0.00006 0.00009 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 0.00001 0.00001 0.00017 0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00001 0.00003 0.00003 0.00003 0.00009 0.00001 0.00009 0.00000 0.00006 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00003 -0.00009 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00007 -0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00005 0.00004 -0.00009 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 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 -0.00092 -0.00034 0.00006 0.00006 0.00025 0.00003 0.00000 0.00003 0.00000 0.00005 0.00006 0.00001 0.00003 0.00003 0.00051 0.00006 0.00005 0.00006 0.00006 0.00006 0.00005 -0.00013 0.00001 0.00005 0.00006 0.00005 0.00023 0.00007 0.00010 0.00001 0.00022 -0.00007 0.00002 0.00008 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00047 -0.00002 -0.00045 0.00004 0.00011 0.00003 -0.00006 -0.00005 -0.00008 0.00004 0.00002 0.00011 -0.00005 -0.00006 -0.00008 0.00016 -0.00019 0.00003 0.00001 0.00009 0.00001 -0.00005 -0.00003 -0.00005 0.00029 -0.00003 -0.00026 -0.00008 0.00016 -0.00008 0.00024 0.00026 -0.00049 -0.00003 -0.00001 0.00004 0.00029 -0.00018 -0.00012 -0.00001 -0.00001 0.00028 0.00027 0.00001 0.00000 -0.00028 -0.00029 0.00038 -0.00069 0.00066 -0.00041 0.00000 0.00003 0.00001 0.00003 -0.00020 -0.00018 -0.00018 -0.00021 -0.00019 -0.00019 0.00000 -0.00003 0.00000 -0.00002 0.00023 0.00021 0.00021 0.00022 0.00020 0.00020 0.00000 -0.00002 0.00005 0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00059 -0.00059 0.00048 0.00048 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00001 0.00005 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00014 0.00002 0.00004 0.00006 0.00002 0.00006 0.00003 0.00011 -0.00007 0.00005 0.00003 0.00005 0.00000 -0.00003 0.00009 -0.00002 -0.00006 0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00004 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00011 0.00015 -0.00004 0.00009 0.00008 0.00005 -0.00009 -0.00005 -0.00010 0.00009 0.00005 0.00007 -0.00004 -0.00009 -0.00010 0.00002 0.00009 -0.00011 0.00003 0.00010 0.00003 -0.00006 -0.00004 -0.00007 0.00008 -0.00004 -0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00004 -0.00007 0.00003 -0.00006 -0.00002 0.00008 0.00019 0.00005 0.00007 -0.00007 -0.00021 -0.00003 -0.00009 0.00009 -0.00039 -0.00036 -0.00051 -0.00048 -0.00010 -0.00033 0.00004 -0.00018 0.00112 0.00112 0.00108 0.00097 0.00097 0.00093 0.00014 0.00036 -0.00004 0.00018 -0.00125 -0.00121 -0.00124 -0.00106 -0.00102 -0.00106 0.00003 0.00026 -0.00006 0.00016 -0.00005 -0.00027 0.00005 -0.00018 0.00003 0.00004 0.00004 -0.00007 -0.00006 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-0.00004 0.00019 0.00003 0.00035 0.00020 -0.00020 -0.00003 -0.00037 -0.00020 -0.00001 -0.00105 0.00015 -0.00089 -0.00010 -0.00030 0.00005 -0.00015 0.00091 0.00094 0.00090 0.00076 0.00079 0.00074 0.00013 0.00033 -0.00004 0.00015 -0.00101 -0.00099 -0.00103 -0.00084 -0.00082 -0.00086 0.00003 0.00023 -0.00001 0.00019 -0.00005 -0.00024 0.00000 -0.00020 0.00000 0.00002 0.00003 -0.00005 -0.00003 -0.00001 -0.00044 -0.00047 0.00059 0.00056 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 3.44917 2.39484 2.69076 2.69074 2.86319 2.67438 2.87267 2.67439 2.87266 2.67612 2.67611 2.87001 2.07369 2.07368 2.84588 2.09181 2.08947 2.08416 2.09182 2.08416 2.08946 2.68439 2.68578 2.08668 2.09294 2.08666 2.65562 2.06798 2.66108 2.06852 2.66246 2.67753 2.06918 2.06736 2.10858 2.08700 2.08678 2.07101 2.11066 2.10150 2.07102 2.11064 2.10151 2.06298 2.10998 2.11004 2.12635 2.07387 2.08295 2.12634 2.07387 2.08296 2.10982 2.10222 2.07115 1.95133 1.93991 1.93855 1.86665 1.87975 1.88433 1.95131 1.93856 1.93989 1.87976 1.86666 1.88436 2.11063 2.08074 2.09182 1.94675 1.93677 1.94677 1.87178 1.88648 1.87181 2.07306 2.09957 2.11056 2.09716 2.06371 2.12232 2.07682 2.07377 2.13259 2.10216 2.10021 2.08082 2.06959 2.10154 2.11206 0.01414 -3.12116 3.11184 -0.02346 -0.01422 3.12127 -3.11192 0.02357 -1.55163 1.59036 1.54662 -1.59458 -0.00897 3.13673 3.12637 -0.01112 -1.04297 1.04157 3.13994 2.10502 -2.09362 0.00475 0.00912 -3.13660 -3.12640 0.01106 1.04256 -3.14036 -1.04197 -2.10525 -0.00498 2.09341 0.00393 3.14140 -3.11683 0.02063 -0.00401 -3.14145 3.11676 -0.02069 -0.52675 1.55912 -2.63815 2.63623 -1.56109 0.52483 -3.14112 0.00030 0.00009 3.14150 3.14136 -0.00016 -0.00006 -3.14157 -3.14136 0.00021 0.00005 -3.14156 -3.14152 0.00003 0.00000 3.14155 -0.00002 3.14156 -3.14159 -0.00001 3.14156 -0.00001 0.00000 -3.14156 -0.00001 3.14156 -3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000031 0.004304 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.216698e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 16 9 4 5 9 7 10 8 11 7 8 13 19 20 12 21 22 23 24 25 26 14 15 27 28 29 16 30 17 31 18 18 32 33 1.8256 1.2675 1.4238 1.4238 1.515 1.4152 1.5202 1.4152 1.5202 1.4161 1.4161 1.5187 1.0973 1.0973 1.5056 1.1069 1.1057 1.1028 1.1069 1.1028 1.1056 1.4205 1.4213 1.1042 1.1075 1.1042 1.4052 1.0943 1.4081 1.0946 1.4088 1.4169 1.095 1.0939 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 2 2 3 4 4 4 21 21 22 5 5 5 24 24 25 9 9 14 6 6 6 27 27 28 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 7 10 10 8 11 11 8 13 13 6 19 19 6 20 20 3 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33 120.8159 119.5734 119.563 118.6585 120.9368 120.4036 118.6594 120.9358 120.4038 118.2027 120.8915 120.8949 121.8296 118.8245 119.3454 121.8287 118.8249 119.346 120.8632 120.4405 118.6963 111.7956 111.1373 111.0663 106.9599 107.7074 107.9746 111.7944 111.0667 111.1366 107.7074 106.9602 107.9758 120.9199 119.2227 119.8574 111.5378 110.9577 111.5389 107.2514 108.0915 107.2532 118.7567 120.3003 120.9431 120.1609 118.2319 121.6072 118.9781 118.806 122.2159 120.444 120.3379 119.2182 118.5652 120.4208 121.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 7 7 7 3 3 11 11 3 3 3 8 8 8 8 8 13 13 7 7 13 13 7 7 7 8 8 8 2 2 3 3 9 9 15 15 9 9 14 14 12 12 30 30 12 12 31 31 1 1 14 14 15 15 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 10 7 10 8 11 8 11 2 12 2 12 6 19 6 19 21 22 23 21 22 23 6 20 6 20 24 25 26 24 25 26 4 19 4 19 5 20 5 20 27 28 29 27 28 29 14 15 14 15 16 30 16 30 17 31 17 31 1 18 1 18 18 32 18 32 17 33 17 33 16 33 16 0.7997 -178.831 178.2749 -1.3558 -0.803 178.8372 -178.2785 1.3617 -88.9009 91.181 88.6062 -91.3119 -0.508 179.7388 179.1247 -0.6285 -59.8104 59.6238 179.8539 120.5654 -120.0005 0.2296 0.5148 -179.7327 -179.1274 0.6251 59.7922 -179.8726 -59.6411 -120.5738 -0.2386 119.9929 0.2235 179.9754 -178.5807 1.1712 -0.2269 -179.9781 178.5772 -1.174 -30.1803 89.33 -151.1567 151.0478 -89.4418 30.0714 -179.9473 0.0441 -0.0288 179.9626 179.9892 -0.008 -0.0022 -179.9993 -179.9892 0.0102 0.0023 -179.9983 -179.9967 0.0007 0.0004 179.9979 -0.0009 179.9983 -180.0003 -0.0011 179.9981 -0.0006 0.0006 -179.998 -0.0006 179.9981 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:13,10,11,17,15,18,7,8,14,6,4,5,12,16,3,9,1,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33ClO1C3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s9;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.309274 0.000000 5.363972 2.374850 0.000000 5.716573 3.253773 1.407869 0.000000 5.718631 3.252914 1.407869 2.441994 0.000000 6.633377 5.041856 2.803036 2.431077 2.431075 0.000000 6.341047 4.523288 2.426542 1.400016 2.809061 1.402750 0.000000 6.342884 4.522681 2.426546 2.809062 1.400021 1.402742 2.428661 0.000000 5.227308 1.212613 1.491134 2.508999 2.508957 4.294043 3.791564 3.791540 0.000000 5.928703 3.420374 2.512204 1.493201 3.807407 3.801135 2.511862 4.302231 2.895631 0.000000 5.932741 3.418696 2.512196 3.807400 1.493198 3.801132 4.302226 2.511868 2.895545 5.023223 0.000000 3.990005 2.364813 2.550695 3.402702 3.403623 5.161512 4.647800 4.648471 1.503909 3.556325 3.558111 0.000000 7.658105 6.508357 4.296890 3.797660 3.797680 1.493878 2.509421 2.509445 5.787832 5.020331 5.020363 6.619552 0.000000 2.693494 3.627238 2.912204 3.545268 3.546855 4.960112 4.535915 4.537145 2.535617 3.839299 3.842276 1.400827 6.298133 0.000000 4.496417 2.796495 3.830193 4.659443 4.660200 6.532667 5.971993 5.972581 2.498141 4.546564 4.548136 1.403972 8.002980 2.429641 0.000000 1.725507 4.768593 4.308371 4.865041 4.866799 6.219582 5.801569 5.803031 3.800135 4.979474 4.982968 2.404241 7.476875 1.396181 2.770912 0.000000 3.989511 4.193813 4.981837 5.731358 5.732486 7.530412 6.980579 6.981499 3.792376 5.549417 5.551784 2.431174 8.953997 2.812548 1.397853 2.404691 0.000000 2.694935 5.020682 5.186308 5.827799 5.829348 7.406270 6.918461 6.919756 4.314119 5.743836 5.747033 2.810835 8.732070 2.446159 2.423558 1.397863 1.398155 0.000000 6.887914 5.340933 3.412251 2.157577 3.895889 2.160290 1.086852 3.412712 4.664412 2.719588 5.389042 5.454961 2.714295 5.287645 6.734226 6.467687 7.692803 7.586930 0.000000 6.890902 5.340016 3.412251 3.895891 2.157576 2.160289 3.412717 1.086853 4.664371 5.389047 2.719591 5.455966 2.714348 5.289506 6.735142 6.470002 7.694273 7.589012 4.309113 0.000000 5.099111 3.539611 2.836394 2.156443 4.171237 4.453081 3.247014 4.818969 2.867246 1.100216 5.237863 3.037398 5.705032 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1.107488 7.271765 8.744802 8.537475 9.814730 9.735291 3.186804 3.188275 6.364741 6.038967 5.422921 6.365680 5.424342 6.039810 1.780739 0.000000 7.950022 7.153585 4.883703 4.623749 4.117100 2.181062 3.427346 2.720353 6.376429 5.953785 5.126961 7.153823 1.104163 6.747734 8.555575 7.871061 9.455620 9.163402 3.751367 2.513732 6.553054 6.657081 5.982654 5.777519 4.856421 5.904418 1.787614 1.780754 0.000000 2.927339 4.027790 2.579813 3.067098 3.070401 4.195577 3.838410 3.840965 2.768111 3.644985 3.650624 2.187237 5.495997 1.094309 3.453247 2.180217 3.930299 3.454198 4.593315 4.597089 3.158697 4.350244 4.418184 3.165408 4.424234 4.355257 5.735111 6.358845 5.737149 0.000000 5.724024 2.494154 4.202506 5.058990 5.058401 7.044837 6.434172 6.433725 2.696904 4.885515 4.884222 2.165672 8.563367 3.439031 1.094616 3.898419 2.190083 3.453592 7.196999 7.196272 4.438812 4.546874 5.938767 4.437092 5.937331 4.545651 9.020296 9.033433 9.020141 4.342021 0.000000 4.964996 4.917419 6.026316 6.792589 6.792854 8.709298 8.104567 8.104773 4.700778 6.519813 6.520310 3.447141 10.183588 3.930932 2.176965 3.420537 1.094966 2.172850 8.804970 8.805283 5.725625 6.440233 7.469232 5.726031 7.469715 6.440965 10.520507 10.838616 10.521047 5.025231 2.534861 0.000000 2.917205 6.168272 6.321297 6.935751 6.937301 8.522837 8.013496 8.014779 5.439522 6.808481 6.811632 3.934021 9.846326 3.449687 3.447725 2.177668 2.191271 1.093945 8.645297 8.647384 5.859164 7.129444 7.613308 5.862873 7.616895 7.132744 10.035703 10.696061 10.037272 4.350626 4.367753 2.515129 0.000000 0.5496123 0.2371266 0.2049960 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= 214 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9133 LenP2D= 29646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 216 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1152.60798337273 -1152.67220741280 -0.064224040066 -1152.86297653846 -0.190769125657 -1151.79969441197 1.063282126483 -1152.83820977749 -1.038515365516 -1152.96523361303 -0.127023835545 -1152.96661523762 -0.001381624590 -1152.96702825918 -0.000413021552 -1152.96712427745 -0.000096018271 -1152.96712973483 -0.000005457381 -1152.96725114580 -0.000121410975 -1152.96725152271 -0.000000376912 -1152.96725143944 0.000000083278 -1152.96725188124 -0.000000441808 -1152.96725190543 -0.000000024184 -1152.96725190613 -0.000000000703 -1152.96725190633 -0.000000000201 -1152.96725190634 -0.000000000006 -1152.96725191 18 1.149142117805e+03 -5.404664807184e+03 1.752498376466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05792406e-02 -5.20505686e-01 1.87137320e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000258737 -0.046258801 0.000140276 -0.000277995 0.078395126 -0.000258128 -0.007865945 -0.002554941 0.000000148 0.000697569 0.000133017 0.005088254 0.000696643 0.000118417 -0.005079937 -0.006016240 -0.006020910 0.000012174 0.000371649 0.000614621 -0.003116154 0.000372624 0.000626709 0.003104472 0.006650278 -0.066745191 0.000226874 0.004982891 0.005989437 0.011866851 0.004978230 0.005948407 -0.011894253 -0.005907471 0.006562249 -0.000025866 -0.011090388 -0.005739516 0.000014774 -0.005124240 -0.004897234 0.000012757 0.005478966 0.012635295 -0.000034270 -0.001021658 0.023171327 -0.000071637 0.005847623 0.008376195 -0.000024254 0.007366807 -0.003126089 0.000013607 -0.002337978 -0.001769358 0.005554792 -0.002338489 -0.001794649 -0.005543846 0.004594667 -0.000800453 0.000813961 0.001537498 0.002316388 0.000328193 -0.003292893 -0.002345095 0.001470748 0.004602158 -0.000808817 -0.000809424 -0.003292694 -0.002352094 -0.001460328 0.001535632 0.002304899 -0.000342079 0.000033910 -0.001416623 0.003970003 -0.004426971 0.001910892 0.000001290 0.000033553 -0.001427989 -0.003965034 -0.000568653 -0.000071252 0.000001098 -0.001579066 -0.000140424 0.000000726 0.003248694 0.001261796 -0.000002659 0.001852552 -0.002095339 0.000006870 0.078395126 0.012243484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1152.98007284095 -1152.98013413140 -0.000061290445 -1152.98013142868 0.000002702712 -1152.98013481923 -0.000003390549 -1152.98032484291 -0.000190023676 -1152.98032537055 -0.000000527646 -1152.98032516414 0.000000206417 -1152.98032550257 -0.000000338437 -1152.98032551280 -0.000000010227 -1152.98032551387 -0.000000001065 -1152.98032551413 -0.000000000267 -1152.98032551413 0.000000000006 -1152.98032551413 -0.000000000005 -1152.98032551 13 1.148097571894e+03 -5.357850768130e+03 1.729724802342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711421 -18.764595 -9.999126 -9.981907 -9.938889 -9.938085 -9.936013 -9.933363 -9.927246 -9.921306 -9.921298 -9.916981 -9.911739 -9.900230 -9.900218 -9.893657 -9.892494 -9.892455 -9.190417 -7.016214 -7.002456 -7.002066 -0.957682 -0.823248 -0.788898 -0.773373 -0.723546 -0.712066 -0.706745 -0.683169 -0.638987 -0.635337 -0.615650 -0.593216 -0.565666 -0.531154 -0.522797 -0.499633 -0.478970 -0.450276 -0.439623 -0.432890 -0.412503 -0.400437 -0.397176 -0.385077 -0.377539 -0.374614 -0.367641 -0.367523 -0.365384 -0.361588 -0.355993 -0.352914 -0.343311 -0.337517 -0.329213 -0.323295 -0.304552 -0.298878 -0.296291 -0.294259 -0.277763 -0.253665 -0.234495 -0.219720 -0.215904 -0.205097 -0.110389 -0.061475 -0.040436 -0.033830 -0.024482 -0.022009 0.082061 0.082491 0.086375 0.092371 0.103048 0.103975 0.107928 0.120231 0.124914 0.135723 0.137241 0.146588 0.157814 0.158226 0.160408 0.163186 0.166187 0.170526 0.174884 0.176930 0.177628 0.203118 0.213804 0.226518 0.229050 0.232682 0.237340 0.239833 0.252397 0.253541 0.259995 0.271491 0.274269 0.280605 0.286042 0.294285 0.296210 0.313301 0.326837 0.338616 0.341013 0.342424 0.354235 0.354651 0.359783 0.365193 0.365435 0.375306 0.379740 0.390481 0.399774 0.405281 0.409360 0.415461 0.419837 0.423181 0.430453 0.443745 0.447901 0.450718 0.464276 0.476408 0.481696 0.491757 0.506838 0.518983 0.519332 0.528819 0.547973 0.568607 0.580793 0.592999 0.602288 0.605048 0.623278 0.633328 0.645264 0.665579 0.674345 0.683303 0.706921 0.728264 0.751051 0.767090 0.776086 0.790965 0.791515 0.845279 0.847380 0.853394 0.890013 0.891733 0.917842 0.934442 0.941152 0.957388 0.971242 1.015310 1.016883 1.021544 1.056891 1.061105 1.066780 1.087142 1.102664 1.117271 1.119908 1.119988 1.138869 1.161020 1.180463 1.186487 1.202471 1.252488 1.280546 1.284709 1.315580 1.331053 1.342749 1.425054 1.458902 1.738863 5.867272 5.899750 5.902172 8.810922 22.261470 22.403135 22.513912 22.530832 22.555488 22.603030 22.603711 22.628759 22.641532 22.648809 22.673264 22.677185 22.707288 22.710639 22.756993 22.822634 41.557218 217.714287 137.016877 29.116653 15.954412 15.956036 15.954815 15.953434 15.953104 15.955588 15.954294 15.954515 15.955792 15.956061 15.951975 15.953245 15.954279 15.955960 15.955427 15.955461 21.398132 20.479071 20.497555 20.497653 2.620128 1.847320 1.522469 2.280853 1.587949 1.491644 1.593430 2.057063 1.549168 1.363115 1.500392 1.587594 1.548725 1.671566 1.438533 1.497175 1.232829 1.390774 1.158884 1.404610 1.392978 1.500007 1.679769 1.409299 1.176504 1.085856 1.045372 0.997747 1.676342 1.239928 1.092613 1.164706 1.522224 1.496266 1.605886 1.230103 1.554718 1.598611 1.071453 1.671856 2.395410 1.299442 1.714793 1.622222 1.177999 2.002128 1.782583 1.472333 1.480600 1.420339 2.686507 1.817431 1.457596 1.653393 1.072230 1.273372 1.190343 1.222829 1.251699 1.182860 1.182825 1.294331 1.133666 1.004017 1.061694 1.268852 0.842112 1.122783 1.035512 1.026286 1.344573 1.168822 1.390937 1.499483 1.080340 1.233925 1.030270 1.600005 1.578612 1.160152 1.064182 1.540953 1.633780 1.379128 1.165007 1.311521 1.732850 1.889791 1.647802 1.656805 1.352111 1.693306 1.866624 1.833140 2.070595 1.610607 1.674948 1.713729 1.477716 2.095282 2.186579 2.296050 2.041646 2.164222 1.797378 1.525882 2.213820 2.015809 1.692397 1.878552 2.591477 2.256704 2.341626 2.077557 1.587408 1.654175 2.067240 2.521622 1.795567 2.744423 1.688901 2.004858 2.244489 2.719886 2.487816 3.136857 2.065132 2.656978 3.380433 2.520868 2.036214 3.064102 2.494981 2.396765 2.852730 2.240535 2.371949 2.699894 2.643127 2.416978 2.502194 2.732789 2.939061 3.038454 2.861036 2.952560 3.036125 2.925561 2.869959 2.939996 3.160649 2.913810 2.869081 3.051271 2.594975 2.819278 2.788608 2.641099 2.648865 2.786528 2.713299 2.827019 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22402 0.97469 1.01020 1.08870 0.93000 1.80338 1.78163 1.80246 0.22719 0.22896 0.22788 0.93206 0.65436 0.91366 0.96935 0.56409 0.98057 1.13256 0.85909 0.97920 0.87052 1.35413 1.05873 0.94373 0.44141 0.20570 0.34789 1.17428 0.81377 0.74515 0.46916 0.87082 0.83442 0.91884 0.02196 0.14011 -0.05558 1.17441 0.81386 0.75574 0.40960 0.87913 0.79454 0.89852 -0.05204 0.13735 -0.15844 1.17441 0.81386 0.75574 0.40965 0.87907 0.79456 0.89852 -0.05204 0.13699 -0.15822 1.17443 0.81401 0.75912 0.38292 0.86507 0.78397 0.92099 -0.04071 0.11107 -0.25693 1.17437 0.81395 0.74756 0.57684 0.88140 0.81455 0.92544 0.19928 0.25375 0.23391 1.17437 0.81395 0.74757 0.57682 0.88138 0.81460 0.92540 0.19943 0.25393 0.23383 1.17461 0.81359 0.78616 0.45861 0.93944 0.86460 0.65874 0.09118 0.06962 0.18603 1.17418 0.81427 0.72057 0.74684 0.92462 0.93162 0.88069 0.23716 0.23453 0.17729 1.17418 0.81427 0.72057 0.74679 0.92460 0.93180 0.88053 0.23712 0.23477 0.17713 1.17440 0.81384 0.75680 0.44774 0.91038 0.90937 0.77692 -0.11029 -0.25390 0.24973 1.17419 0.81432 0.72328 0.73158 0.88576 0.91115 0.93554 0.17199 0.21576 0.25241 1.17437 0.81387 0.75254 0.57233 0.94035 0.92386 0.75235 0.09254 0.06937 0.21028 1.17439 0.81401 0.75413 0.56367 0.90979 0.96589 0.73079 0.04652 0.20217 0.21229 1.17450 0.81392 0.74853 0.66116 0.95819 0.75139 0.82373 -0.02944 -0.04562 0.25648 1.17441 0.81412 0.75595 0.53269 0.94379 0.91108 0.75042 0.10893 -0.02589 0.24272 1.17441 0.81406 0.75671 0.53914 0.93051 0.92153 0.75273 0.09217 0.02753 0.22346 0.51648 0.24327 0.51648 0.24326 0.50812 0.25400 0.50674 0.23920 0.51210 0.25606 0.50811 0.25414 0.51211 0.25608 0.50673 0.23908 0.51023 0.26480 0.50666 0.25589 0.51024 0.26479 0.50747 0.20230 0.50910 0.20800 0.51420 0.24572 0.51087 0.22741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.057046 -0.192961 0.067067 0.347336 0.347449 0.486052 -0.621053 -0.621277 -0.042584 -0.841773 -0.841747 0.325012 -0.815989 -0.301860 -0.373647 -0.112843 -0.208226 -0.232253 0.240248 0.240261 0.237880 0.254056 0.231835 0.237746 0.231808 0.254195 0.224966 0.237450 0.224964 0.290232 0.282902 0.240085 0.261715 0.00000 1.03131303e-01 -4.59213262e-01 1.92918485e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2621 -1.1672 0.0049 1.1963 -94.3491 -125.2867 -107.4090 8.8711 -0.0254 0.0552 14.6658 -16.2718 1.6059 8.8711 -0.0254 0.0552 -2.9376 61.1869 -0.3661 -18.3433 23.6571 -0.1233 -37.4783 26.3691 -0.0466 -0.0392 -4396.2122 -1764.7553 -932.9194 256.7037 -1.7382 191.5232 2.1789 -1.5638 1.9092 -1102.9709 -992.1821 -439.1669 0.5803 -0.6475 56.8745 0 -1152.9803255 5.582E-9 6.464E-5 10.9036972,-12.0976643,1.1939671,6.5954194,-0.0189092,0.0410742 C01 [X(C16H15Cl1O1)] 0.1031313 -0.4592133 0.0019292 @ 0.000000174 0.000089839 -0.000000365 0.000008722 -0.000162173 0.000038867 0.000038508 -0.000071618 0.000052996 -0.000048764 -0.000024615 0.000043555 -0.000039585 -0.000007517 -0.000058608 -0.000039536 -0.000030853 0.000000552 0.000012493 0.000028510 0.000006865 0.000014074 0.000028784 -0.000001343 -0.000070414 0.000372792 -0.000126432 -0.000004290 -0.000006118 -0.000079242 -0.000006154 -0.000005149 0.000073837 0.000077260 -0.000099186 0.000040566 0.000034485 0.000041331 -0.000000351 0.000020424 0.000108597 0.000004924 -0.000103965 0.000039282 0.000003752 0.000012411 -0.000308559 -0.000002150 0.000095359 -0.000057053 -0.000001712 -0.000020210 0.000113953 0.000000078 -0.000000692 -0.000011694 0.000011015 0.000001482 -0.000011377 -0.000011189 0.000032854 0.000006653 0.000013940 0.000006146 0.000027009 0.000029386 -0.000013259 -0.000010541 0.000040779 0.000032008 0.000008796 -0.000013367 -0.000013323 -0.000012583 -0.000039680 0.000006401 0.000025092 -0.000027834 -0.000013925 -0.000017031 0.000026733 -0.000038235 0.000006149 -0.000000103 -0.000013906 -0.000016916 -0.000027272 -0.000001881 -0.000014345 0.000000973 0.000018072 -0.000004764 0.000000010 -0.000004224 0.000005960 0.000000237 0.000021489 -0.000030652 0.000000582 243.6235999999999 AuxInfo=1/0/N:13,10,11,17,15,18,7,8,14,6,4,5,12,16,3,9,1,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33ClO1C3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s9;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247593 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.6235999999999 0 1 AuxInfo=1/0/N:13,10,11,17,15,18,7,8,14,6,4,5,12,16,3,9,1,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33ClO1C3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s9;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15735.inp" -scrdir="/scratch/" chk=000247593-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247593 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000072 0.150072 0.030075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.541955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.0480219878 218 504 218 68 68 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:13,10,11,17,15,18,7,8,14,6,4,5,12,16,3,9,1,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33ClO1C3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s9;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473831 0.000000 5.492511 2.423186 0.000000 5.858650 3.300070 1.423829 0.000000 5.861615 3.297816 1.423822 2.476213 0.000000 6.833471 5.108627 2.845306 2.474277 2.474268 0.000000 6.511198 4.568500 2.441901 1.415213 2.832062 1.416099 0.000000 6.513765 4.566931 2.441911 2.832080 1.415219 1.416094 2.430240 0.000000 5.334267 1.267481 1.514995 2.540022 2.539882 4.359857 3.830582 3.830503 0.000000 6.069602 3.492778 2.561951 1.520153 3.872482 3.861880 2.547789 4.352130 2.953230 0.000000 6.075387 3.488396 2.561931 3.872474 1.520151 3.861875 4.352112 2.547796 2.952961 5.122833 0.000000 4.113171 2.409803 2.598592 3.463042 3.463971 5.272853 4.728331 4.728990 1.505632 3.629259 3.631023 0.000000 7.900855 6.592339 4.363887 3.864464 3.864488 1.518731 2.553478 2.553517 5.878154 5.098646 5.098696 6.762431 0.000000 2.791601 3.691057 2.965056 3.617013 3.619327 5.095464 4.637356 4.639099 2.546138 3.914860 3.919174 1.420528 6.472040 0.000000 4.629731 2.845506 3.894678 4.733773 4.733968 6.656206 6.065869 6.066014 2.525164 4.632854 4.633207 1.421290 8.157608 2.459318 0.000000 1.825615 4.840954 4.370229 4.946244 4.948463 6.369952 5.917412 5.919197 3.821815 5.061863 5.066230 2.431669 7.672021 1.405174 2.804125 0.000000 4.109299 4.252995 5.050882 5.813183 5.813807 7.669207 7.087973 7.088460 3.822266 5.638983 5.640231 2.452303 9.129428 2.835992 1.408084 2.429285 0.000000 2.792175 5.094485 5.257789 5.915570 5.917040 7.559010 7.037855 7.039038 4.345593 5.834899 5.837872 2.840138 8.927503 2.463744 2.451982 1.408824 1.416918 0.000000 7.058637 5.387472 3.433554 2.168972 3.929392 2.175448 1.097338 3.426449 4.706321 2.736073 5.449433 5.537237 2.755612 5.391015 6.829947 6.587572 7.803139 7.710253 0.000000 7.062819 5.385098 3.433558 3.929406 2.168977 2.175446 3.426449 1.097333 4.706196 5.449448 2.736088 5.538220 2.755687 5.393658 6.830157 6.590397 7.803901 7.712147 4.335543 0.000000 5.232088 3.637207 2.894415 2.187605 4.245895 4.526194 3.290982 4.881258 2.935191 1.106897 5.349784 3.125696 5.798337 3.260030 4.029520 4.223486 4.846110 4.941289 3.511531 5.959508 0.000000 6.794505 3.023571 2.882393 2.178421 4.223092 4.506775 3.279600 4.858185 2.905350 1.105654 5.319903 3.773711 5.770181 4.416443 4.544885 5.563578 5.675087 6.128046 3.506301 5.933947 1.778114 0.000000 6.668586 4.549457 3.475485 2.175383 4.651250 4.054733 2.639740 4.853486 4.044703 1.102826 6.015231 4.678419 5.039236 4.805717 5.672101 5.870349 6.598771 6.697835 2.361657 5.930474 1.784383 1.786412 0.000000 5.239062 3.632583 2.894256 4.245754 2.187591 4.526198 4.881183 3.291027 2.934688 5.349628 1.106902 3.127627 5.798430 3.265306 4.029727 4.228844 4.847445 4.944820 5.959443 3.511636 5.347457 5.605956 6.299477 0.000000 6.675390 4.545042 3.475473 4.651256 2.175387 4.054744 4.853486 2.639756 4.044445 6.015243 1.102825 4.680169 5.039324 4.810261 5.672421 5.875197 6.600087 6.701134 5.930478 2.361684 6.299586 6.266726 6.825687 1.784386 0.000000 6.799987 3.018514 2.882470 4.223169 2.178406 4.506731 4.858181 3.279550 2.905244 5.320010 1.105648 3.775661 5.770154 4.420562 4.545470 5.567857 5.676579 6.131167 5.933940 3.506218 5.606276 5.286035 6.266766 1.778117 1.786419 0.000000 7.947315 7.154567 4.883672 4.117317 4.623503 2.181053 2.720711 3.427032 6.376445 5.127344 5.953412 7.153172 1.104170 6.746191 8.555223 7.869247 9.454880 9.162018 2.514443 3.750875 5.777518 5.905106 4.856985 6.552502 5.982170 6.656911 0.000000 8.895857 6.874109 4.860548 4.355350 4.355935 2.176302 3.081656 3.082494 6.339154 5.527366 5.528360 7.392042 1.107488 7.271765 8.744802 8.537476 9.814730 9.735291 3.186804 3.188275 6.364742 6.038967 5.422921 6.365680 5.424342 6.039811 1.780739 0.000000 7.950023 7.153586 4.883703 4.623748 4.117100 2.181062 3.427346 2.720354 6.376429 5.953786 5.126961 7.153823 1.104162 6.747734 8.555575 7.871062 9.455620 9.163403 3.751367 2.513732 6.553054 6.657081 5.982653 5.777519 4.856421 5.904418 1.787614 1.780754 0.000000 2.927340 4.027791 2.579812 3.067097 3.070401 4.195577 3.838410 3.840964 2.768111 3.644985 3.650625 2.187236 5.495996 1.094310 3.453247 2.180218 3.930299 3.454198 4.593315 4.597089 3.158697 4.350244 4.418183 3.165408 4.424234 4.355258 5.735111 6.358845 5.737149 0.000000 5.724024 2.494153 4.202506 5.058990 5.058401 7.044837 6.434172 6.433724 2.696903 4.885515 4.884222 2.165672 8.563367 3.439030 1.094616 3.898418 2.190083 3.453592 7.197000 7.196272 4.438812 4.546873 5.938766 4.437092 5.937331 4.545651 9.020295 9.033432 9.020141 4.342021 0.000000 4.964997 4.917420 6.026317 6.792589 6.792854 8.709298 8.104567 8.104773 4.700778 6.519813 6.520310 3.447141 10.183588 3.930932 2.176965 3.420537 1.094966 2.172849 8.804970 8.805283 5.725625 6.440233 7.469232 5.726031 7.469715 6.440965 10.520507 10.838616 10.521047 5.025232 2.534862 0.000000 2.917205 6.168272 6.321297 6.935752 6.937301 8.522837 8.013496 8.014779 5.439522 6.808481 6.811633 3.934020 9.846326 3.449687 3.447725 2.177668 2.191271 1.093944 8.645298 8.647384 5.859164 7.129443 7.613308 5.862874 7.616895 7.132745 10.035703 10.696061 10.037272 4.350626 4.367753 2.515129 0.000000 C16H15ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.6235999999999 AuxInfo=1/0/N:13,10,11,17,15,18,7,8,14,6,4,5,12,16,3,9,1,2/E:(2,3)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:33ClO1C3C3C3C3C3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s9;s6;s12;s12;s1s14;s15;s16s17;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496122 0.2371266 0.2049960 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= 10153 NPrTT= 51143 LenC2= 9133 LenP2D= 29646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1152.64316246115 -1152.53094798896 0.112214472193 -1152.75140819254 -0.220460203577 -1152.43511866675 0.316289525785 -1152.96131901232 -0.526200345565 -1152.96931186421 -0.007992851889 -1152.97941748512 -0.010105620911 -1152.98009261462 -0.000675129498 -1152.98013936522 -0.000046750598 -1152.98015244779 -0.000013082572 -1152.98024678394 -0.000094336152 -1152.98024683233 -0.000000048393 -1152.98024708217 -0.000000249832 -1152.98024731645 -0.000000234286 -1152.98024739152 -0.000000075068 -1152.98024739442 -0.000000002896 -1152.98024739471 -0.000000000296 -1152.98024739476 -0.000000000045 -1152.98024739474 0.000000000014 -1152.98024739 19 1.148097942624e+03 -5.357851533089e+03 1.729725321083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185700. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 4.11D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.26D+02 2.18D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 7.76D-01 2.09D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 7.52D-04 3.16D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 9.95D-08 3.38D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 9.92D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.28D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.756 18.265 180.948 -0.035 0.019 141.393 383.335 28.523 386.109 -0.069 -0.001 254.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2503.500S 2018-01-25T23:13:07.000+01:00 -100.71144 -18.76459 -9.99913 -9.98190 -9.93889 -9.93808 -9.93601 -9.93336 -9.92724 -9.92128 -9.92127 -9.91696 -9.91172 -9.90020 -9.90019 -9.89365 -9.89249 -9.89245 -9.19044 -7.01623 -7.00248 -7.00209 -0.95768 -0.82325 -0.78888 -0.77338 -0.72354 -0.71206 -0.70674 -0.68317 -0.63898 -0.63533 -0.61564 -0.59321 -0.56566 -0.53115 -0.52279 -0.49963 -0.47897 -0.45027 -0.43961 -0.43289 -0.41250 -0.40043 -0.39718 -0.38507 -0.37753 -0.37461 -0.36764 -0.36752 -0.36538 -0.36158 -0.35599 -0.35291 -0.34331 -0.33751 -0.32921 -0.32329 -0.30454 -0.29887 -0.29627 -0.29425 -0.27775 -0.25367 -0.23450 -0.21971 -0.21588 -0.20509 -0.11038 -0.06147 -0.04041 -0.03382 -0.02448 -0.02201 0.08206 0.08250 0.08639 0.09239 0.10306 0.10398 0.10793 0.12024 0.12493 0.13575 0.13725 0.14660 0.15783 0.15824 0.16043 0.16320 0.16622 0.17056 0.17490 0.17696 0.17763 0.20313 0.21386 0.22654 0.22909 0.23270 0.23735 0.23989 0.25245 0.25355 0.26000 0.27157 0.27435 0.28063 0.28607 0.29431 0.29623 0.31337 0.32687 0.33872 0.34104 0.34246 0.35428 0.35465 0.35980 0.36525 0.36547 0.37533 0.37975 0.39052 0.39986 0.40529 0.40942 0.41554 0.41993 0.42321 0.43044 0.44385 0.44791 0.45078 0.46428 0.47642 0.48166 0.49188 0.50685 0.51903 0.51935 0.52884 0.54799 0.56864 0.58083 0.59300 0.60227 0.60507 0.62333 0.63335 0.64526 0.66560 0.67434 0.68327 0.70693 0.72822 0.75102 0.76710 0.77605 0.79094 0.79151 0.84530 0.84736 0.85340 0.89000 0.89173 0.91784 0.93445 0.94116 0.95742 0.97125 1.01533 1.01688 1.02157 1.05690 1.06111 1.06681 1.08716 1.10267 1.11733 1.11994 1.12001 1.13890 1.16103 1.18049 1.18654 1.20251 1.25249 1.28058 1.28469 1.31563 1.33107 1.34277 1.42505 1.45889 1.73884 5.86724 5.89977 5.90215 8.81088 22.26148 22.40315 22.51391 22.53084 22.55550 22.60303 22.60374 22.62876 22.64155 22.64882 22.67327 22.67718 22.70731 22.71067 22.75699 22.82266 41.55722 217.71426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.057141 -0.192993 0.066951 0.347577 0.347686 0.485943 -0.621228 -0.621455 -0.042272 -0.841747 -0.841722 0.324879 -0.815979 -0.301923 -0.373529 -0.112792 -0.208260 -0.232182 0.240279 0.240292 0.237856 0.254028 0.231808 0.237721 0.231781 0.254167 0.224963 0.237444 0.224961 0.290240 0.282861 0.240081 0.261705 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 C C C C C C C C C C C C C C C C -0.057141 -0.192993 0.066951 0.347577 0.347686 0.485943 -0.380949 -0.381163 -0.042272 -0.118055 -0.118053 0.324879 -0.128611 -0.011683 -0.090667 -0.112792 0.031821 0.029523 0.00000 -1.46391873e-01 4.47088826e-01 -3.84677108e-04 2.28755843e+02 1.82646974e+01 1.80948033e+02 -3.54090757e-02 1.90823065e-02 1.41393257e+02 -28.0559 -12.4275 -7.1951 0.0013 0.0020 0.0023 4.0151 4.8407 28.3709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.9102 3.2781 28.3303 37.2755 63.3556 63.6625 100.5866 105.1653 166.8677 175.7283 190.9409 200.2725 222.7344 246.9781 267.9730 299.0286 321.9648 362.0469 405.1590 419.3899 456.6480 488.6070 497.1708 513.3499 524.9968 552.5211 569.9990 609.0123 651.2940 674.5861 742.2121 745.9935 755.5022 814.1281 862.8653 894.8568 909.4146 910.1987 932.7002 942.4264 955.7899 983.9032 1002.6090 1016.5054 1017.5674 1042.0437 1043.1567 1044.8064 1050.3119 1067.9576 1089.4982 1124.3327 1170.8091 1185.6731 1251.0447 1253.7593 1287.7232 1317.3758 1357.1614 1383.1344 1397.7405 1398.1158 1400.0088 1407.4466 1413.8373 1442.4778 1455.8815 1467.5408 1467.9924 1473.4828 1473.6173 1481.1355 1492.6947 1550.5200 1577.3195 1579.6963 1602.6479 1618.3602 2976.1678 2976.2834 2977.0462 3054.4816 3054.6322 3057.6192 3086.0452 3088.0693 3088.4372 3115.4552 3119.5893 3144.8291 3160.4381 3163.8159 3175.9436 4.2883 1.0348 5.5055 5.0515 1.0697 1.0605 3.7748 5.9543 4.9155 3.2366 4.7357 5.2795 2.8853 3.9717 2.5205 6.3975 3.6238 8.9802 7.2786 3.1329 3.1752 5.1458 3.9786 3.1713 5.2414 4.6434 4.3437 3.4640 6.7819 2.9219 2.9528 6.7294 4.3654 1.6005 1.3295 1.3153 1.4932 4.5740 1.6819 1.7309 3.7971 5.9457 1.3513 1.6831 1.5738 1.8139 1.5467 1.5207 1.6157 2.0580 1.6096 3.7692 1.1281 1.5610 2.3460 1.4244 1.5894 6.3168 7.2817 10.1110 1.2221 1.3426 1.2489 2.8601 2.3328 2.0629 2.2673 1.0674 1.0462 1.0553 1.0862 1.1615 1.4484 8.6208 7.4183 7.1086 7.2933 5.9278 1.0384 1.0379 1.0380 1.0967 1.0968 1.0951 1.0998 1.0990 1.0988 1.0909 1.0919 1.0873 1.0924 1.0929 1.0990 0.0020 0.0000 0.0026 0.0041 0.0025 0.0025 0.0225 0.0388 0.0806 0.0589 0.1017 0.1248 0.0843 0.1427 0.1066 0.3370 0.2213 0.6935 0.7040 0.3247 0.3901 0.7238 0.5794 0.4924 0.8512 0.8352 0.8315 0.7570 1.6950 0.7834 0.9584 2.2065 1.4681 0.6250 0.5832 0.6205 0.7276 2.2326 0.8621 0.9057 2.0437 3.3912 0.8003 1.0247 0.9601 1.1605 0.9916 0.9781 1.0501 1.3829 1.1257 2.8073 0.9111 1.2930 2.1634 1.3192 1.5528 6.4590 7.9022 11.3966 1.4068 1.5463 1.4423 3.3381 2.7475 2.5290 2.8315 1.3545 1.3283 1.3500 1.3897 1.5012 1.9015 12.2111 10.8741 10.4515 11.0369 9.1474 5.4194 5.4169 5.4201 6.0286 6.0295 6.0321 6.1713 6.1746 6.1752 6.2387 6.2609 6.3356 6.4289 6.4456 6.5313 0.4744 0.7847 1.7671 0.2447 0.8603 0.5895 0.6965 1.2881 1.2657 3.8871 0.0702 1.4534 0.0007 5.0961 0.3102 2.8852 0.0789 2.8627 4.2100 0.9259 3.6000 0.8116 0.2009 0.0085 1.1046 6.8534 2.0452 12.9480 9.9991 11.3562 35.1094 56.6058 2.0091 29.5683 22.3992 0.0122 5.7254 59.5087 0.0681 2.7085 10.2854 3.1810 1.1290 9.7549 2.1040 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