Gaussian 09 GINC-KIMIK2020 CBGUSER 000260184 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.5975999999999 0 1 AuxInfo=1/0/N:15,9,17,16,14,13,6,8,7,11,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NC3CC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6;s2s5s7;s1s5;s3s8s11;s7;s8;s9;s13;s14s16;s6;s6;s4;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4097.inp" -scrdir="/scratch/" chk=000260184.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 000260184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 13 13 14 14 15 15 15 16 16 17 11 10 12 5 6 20 10 11 9 18 19 8 10 13 12 14 15 21 22 12 16 23 17 24 25 26 27 17 28 29 1.7129 1.213 1.2134 1.3668 1.4868 1.0208 1.529 1.3733 1.5349 1.117 1.1169 1.4053 1.485 1.4021 1.5069 1.3969 1.5253 1.1092 1.1092 1.4612 1.3996 1.0941 1.4011 1.0955 1.0971 1.0971 1.0972 1.3965 1.0902 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 10 4 4 4 9 9 18 8 8 10 7 7 12 6 6 6 15 15 21 2 2 5 1 1 5 3 3 8 7 7 16 8 8 17 9 9 9 25 25 26 13 13 17 14 14 16 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 20 20 10 11 11 9 18 19 18 19 19 10 13 13 12 14 14 15 21 22 21 22 22 5 7 7 5 12 12 8 11 11 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 124.4693 119.0642 116.4665 119.1418 121.9501 118.9081 109.9932 109.6584 109.6591 110.8464 110.8528 105.7452 121.7045 119.8214 118.4742 121.0554 119.9516 118.9929 110.4235 110.4509 110.4503 109.653 109.6543 106.1171 120.7465 122.1941 117.0594 120.7016 113.8688 125.4296 120.8536 123.3034 115.843 120.0236 119.4462 120.5303 120.0556 119.1672 120.7772 111.8953 111.897 111.0176 107.3614 107.205 107.2029 120.039 119.7904 120.1706 120.1088 119.7378 120.1534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 20 5 5 5 20 20 20 4 4 11 11 4 4 10 10 4 4 4 18 18 18 19 19 19 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 12 12 6 6 6 21 21 21 22 22 22 1 1 5 5 7 7 23 23 8 8 24 24 13 13 28 28 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 9 18 19 9 18 19 2 7 2 7 1 12 1 12 15 21 22 15 21 22 15 21 22 12 14 12 14 2 5 2 5 16 23 16 23 3 11 3 11 17 24 17 24 25 26 27 25 26 27 25 26 27 3 8 3 8 17 28 17 28 16 29 16 29 14 29 14 29 0.0167 -179.9875 -179.994 0.0019 179.9809 57.8336 -57.8634 -0.0087 -122.156 122.147 0.0027 -179.9978 -179.9933 0.0062 -0.0063 179.9896 179.9896 -0.0145 -179.9973 58.5441 -58.5375 -58.5571 179.9843 62.9027 58.5575 -62.9011 -179.9827 -0.0119 179.9922 179.9908 -0.0051 -179.9938 0.0067 0.0035 -179.996 0.0023 -179.9983 -179.9951 0.0043 -179.9961 0.0044 -0.0002 -179.9996 0.0045 -179.995 -179.9914 0.0091 -60.2924 60.2476 179.9768 61.6379 -177.8222 -58.0929 177.7773 -61.6827 58.0465 0.0061 -179.9945 -179.9901 0.0093 0.0011 -179.9991 -179.9983 0.0015 -0.0011 179.9977 179.9984 -0.0028 -0.0017 179.9995 179.9985 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7532 LenP2D= 24574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.43D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00429 0.00543 0.00730 0.01005 0.01169 0.01475 0.01540 0.01663 0.01781 0.01828 0.01968 0.02077 0.02088 0.02095 0.02107 0.02111 0.02119 0.02130 0.03657 0.04335 0.04503 0.04834 0.05459 0.05555 0.05560 0.08162 0.08906 0.12054 0.12490 0.15461 0.15807 0.16000 0.16000 0.16000 0.16001 0.16004 0.16050 0.17364 0.21743 0.21997 0.22242 0.22563 0.22805 0.23936 0.24531 0.25000 0.25000 0.25106 0.25214 0.27557 0.29029 0.29382 0.30184 0.30794 0.31883 0.31908 0.32682 0.32702 0.33365 0.33995 0.34003 0.34033 0.34180 0.34346 0.34713 0.34790 0.34931 0.36250 0.40183 0.41611 0.44128 0.44643 0.45366 0.45805 0.45901 0.46396 0.50639 0.58006 0.81410 0.98283 RFO step: Lambda=-2.34304177D-07. 1 2 0.00050166 0.00000059 0.00000082 0.00000063 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.45240 2.40178 2.41188 2.59053 2.79842 1.94072 2.85840 2.64846 2.91400 2.08896 2.08858 2.68685 2.81202 2.67880 2.84690 2.66899 2.91547 2.09525 2.09540 2.74920 2.66357 2.06825 2.66846 2.06787 2.08927 2.08924 2.08637 2.67785 2.06906 2.06975 2.26810 1.99555 2.01952 2.09432 2.12165 2.06722 1.90667 1.92194 1.92248 1.92889 1.92859 1.85496 2.11368 2.09325 2.07626 2.11704 2.09029 2.07586 1.94571 1.91046 1.91096 1.91348 1.91285 1.86877 2.10318 2.12296 2.05705 2.05895 2.03150 2.19274 2.10768 2.15686 2.01864 2.09572 2.06750 2.11996 2.09628 2.06029 2.12661 1.93945 1.93933 1.93704 1.88132 1.88210 1.88212 2.09290 2.09519 2.09510 2.09793 2.09200 2.09325 0.00498 -3.13709 3.14056 -0.00151 3.14008 1.01864 -1.02169 0.00457 -2.11688 2.12599 0.00348 -3.13937 -3.13765 0.00268 -0.00097 3.13916 3.14015 -0.00290 -3.13402 1.02914 -1.01444 -1.01678 -3.13682 1.10279 1.03145 -1.08858 -3.13216 -0.00101 3.14079 3.14106 -0.00033 3.13950 -0.00082 -0.00256 3.14031 0.00021 3.14150 -3.14092 0.00037 3.14051 0.00097 -0.00129 -3.14083 0.00024 -3.14141 -3.14115 0.00039 -1.04127 1.05350 -3.13551 1.07701 -3.11140 -1.01723 3.12344 -1.06497 1.02920 0.00175 3.14123 -3.13840 0.00107 0.00001 3.14138 -3.14128 0.00009 -0.00002 3.14159 -3.14156 0.00006 -0.00010 3.14147 -3.14147 0.00010 0.00009 -0.00003 -0.00009 -0.00005 0.00005 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00003 0.00007 -0.00002 0.00002 0.00001 0.00001 0.00008 0.00003 0.00000 0.00005 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00010 0.00012 0.00016 0.00005 -0.00031 -0.00020 0.00017 0.00004 -0.00001 -0.00013 -0.00011 -0.00007 -0.00029 0.00001 0.00018 -0.00006 -0.00004 -0.00001 -0.00004 0.00000 -0.00007 0.00001 -0.00007 -0.00005 -0.00005 -0.00008 -0.00002 -0.00002 0.00010 -0.00012 0.00003 -0.00008 -0.00009 0.00017 0.00024 0.00015 0.00000 -0.00017 -0.00018 -0.00005 -0.00012 0.00006 0.00006 0.00007 -0.00006 -0.00001 0.00017 -0.00016 -0.00010 -0.00001 0.00001 0.00010 0.00006 -0.00009 0.00002 -0.00004 0.00027 -0.00022 0.00005 -0.00014 0.00008 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00007 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00019 0.00011 -0.00017 0.00008 0.00004 0.00001 0.00005 0.00001 -0.00002 -0.00065 -0.00014 -0.00038 0.00013 0.00001 0.00005 -0.00027 -0.00023 -0.00021 -0.00019 -0.00016 0.00003 0.00004 0.00007 -0.00026 -0.00024 -0.00021 0.00021 0.00011 0.00017 0.00007 0.00039 -0.00013 0.00043 -0.00008 -0.00004 -0.00003 -0.00009 -0.00007 0.00051 -0.00028 0.00061 -0.00018 -0.00005 0.00001 -0.00014 -0.00009 -0.00003 -0.00011 -0.00007 -0.00014 -0.00022 -0.00018 -0.00002 -0.00009 -0.00005 -0.00048 0.00034 -0.00052 0.00030 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00021 -0.00010 -0.00023 -0.00029 -0.00012 -0.00007 0.00052 0.00031 -0.00029 -0.00006 -0.00002 0.00020 0.00019 0.00014 0.00060 -0.00006 -0.00022 0.00009 0.00007 0.00007 0.00009 0.00000 0.00015 -0.00001 0.00012 0.00010 0.00010 0.00014 0.00005 0.00004 -0.00016 0.00015 0.00001 0.00012 0.00016 -0.00028 -0.00022 -0.00021 -0.00005 0.00021 0.00024 0.00004 0.00029 -0.00012 -0.00017 -0.00014 0.00013 0.00001 -0.00013 0.00020 0.00014 0.00001 -0.00001 -0.00022 -0.00014 0.00024 -0.00009 -0.00002 -0.00042 0.00044 -0.00008 0.00030 -0.00022 0.00002 0.00004 -0.00007 -0.00003 0.00005 -0.00002 0.00004 0.00003 0.00001 0.00003 -0.00006 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00021 0.00005 0.00019 0.00003 -0.00031 -0.00029 -0.00019 -0.00029 -0.00027 -0.00017 -0.00171 0.00006 -0.00155 0.00021 -0.00036 -0.00052 -0.00052 -0.00068 0.00024 0.00017 0.00024 -0.00003 -0.00010 -0.00003 0.00030 0.00023 0.00029 0.00080 0.00037 0.00052 0.00009 0.00149 -0.00030 0.00176 -0.00002 -0.00010 0.00006 -0.00037 -0.00022 0.00192 -0.00115 0.00234 -0.00073 -0.00004 0.00010 -0.00046 -0.00031 0.00020 0.00029 0.00025 0.00038 0.00046 0.00043 0.00012 0.00021 0.00017 -0.00220 0.00096 -0.00205 0.00112 0.00006 0.00006 -0.00010 -0.00010 0.00000 0.00006 -0.00015 -0.00009 -0.00001 -0.00007 -0.00001 -0.00007 0.00018 -0.00005 -0.00013 -0.00016 0.00005 -0.00002 0.00020 0.00012 -0.00012 -0.00002 -0.00003 0.00007 0.00008 0.00007 0.00030 -0.00005 -0.00004 0.00003 0.00003 0.00006 0.00004 0.00000 0.00008 -0.00001 0.00005 0.00004 0.00005 0.00006 0.00002 0.00002 -0.00006 0.00002 0.00004 0.00003 0.00007 -0.00011 0.00002 -0.00006 -0.00004 0.00004 0.00005 -0.00001 0.00017 -0.00006 -0.00011 -0.00007 0.00007 0.00000 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00011 -0.00008 0.00015 -0.00007 -0.00006 -0.00016 0.00022 -0.00002 0.00016 -0.00014 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00030 -0.00014 0.00031 -0.00013 -0.00023 -0.00025 -0.00018 -0.00024 -0.00026 -0.00019 -0.00236 -0.00008 -0.00193 0.00034 -0.00035 -0.00047 -0.00078 -0.00091 0.00003 -0.00002 0.00008 -0.00001 -0.00006 0.00004 0.00004 -0.00001 0.00009 0.00101 0.00048 0.00068 0.00016 0.00188 -0.00043 0.00220 -0.00011 -0.00014 0.00003 -0.00046 -0.00029 0.00243 -0.00143 0.00295 -0.00091 -0.00009 0.00011 -0.00060 -0.00040 0.00017 0.00018 0.00018 0.00024 0.00025 0.00025 0.00011 0.00011 0.00012 -0.00268 0.00130 -0.00256 0.00142 0.00006 0.00008 -0.00012 -0.00010 0.00001 0.00008 -0.00020 -0.00013 0.00001 -0.00006 -0.00001 -0.00009 3.45258 2.40173 2.41175 2.59037 2.79847 1.94069 2.85861 2.64858 2.91389 2.08894 2.08856 2.68692 2.81210 2.67886 2.84721 2.66894 2.91543 2.09528 2.09543 2.74926 2.66362 2.06825 2.66854 2.06786 2.08932 2.08928 2.08643 2.67791 2.06908 2.06977 2.26804 1.99558 2.01956 2.09435 2.12172 2.06711 1.90669 1.92188 1.92244 1.92893 1.92864 1.85496 2.11385 2.09319 2.07615 2.11697 2.09036 2.07586 1.94575 1.91050 1.91099 1.91348 1.91285 1.86866 2.10310 2.12311 2.05697 2.05888 2.03134 2.19296 2.10766 2.15702 2.01850 2.09573 2.06753 2.11993 2.09627 2.06032 2.12660 1.93947 1.93935 1.93712 1.88131 1.88205 1.88207 2.09290 2.09519 2.09509 2.09792 2.09202 2.09325 0.00528 -3.13723 3.14087 -0.00164 3.13985 1.01838 -1.02187 0.00433 -2.11714 2.12580 0.00112 -3.13946 -3.13959 0.00303 -0.00133 3.13869 3.13936 -0.00381 -3.13399 1.02912 -1.01437 -1.01679 -3.13687 1.10283 1.03149 -1.08860 -3.13208 0.00000 3.14128 -3.14145 -0.00017 3.14138 -0.00125 -0.00036 3.14020 0.00006 3.14153 -3.14138 0.00008 -3.14024 -0.00046 0.00166 3.14145 0.00015 -3.14130 3.14143 -0.00001 -1.04110 1.05368 -3.13533 1.07725 -3.11116 -1.01698 3.12355 -1.06486 1.02932 -0.00093 -3.14066 -3.14097 0.00249 0.00006 3.14146 -3.14140 0.00000 -0.00002 -3.14151 3.14142 -0.00007 -0.00009 3.14140 -3.14148 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.003928 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.466470e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 13 13 14 14 15 15 15 16 16 17 11 10 12 5 6 20 10 11 9 18 19 8 10 13 12 14 15 21 22 12 16 23 17 24 25 26 27 17 28 29 1.8269 1.271 1.2763 1.3709 1.4809 1.027 1.5126 1.4015 1.542 1.1054 1.1052 1.4218 1.4881 1.4176 1.5065 1.4124 1.5428 1.1088 1.1088 1.4548 1.4095 1.0945 1.4121 1.0943 1.1056 1.1056 1.1041 1.4171 1.0949 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 5 5 6 4 4 10 4 4 4 9 9 18 8 8 10 7 7 12 6 6 6 15 15 21 2 2 5 1 1 5 3 3 8 7 7 16 8 8 17 9 9 9 25 25 26 13 13 17 14 14 16 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 20 20 10 11 11 9 18 19 18 19 19 10 13 13 12 14 14 15 21 22 21 22 22 5 7 7 5 12 12 8 11 11 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 129.9525 114.3367 115.71 119.9956 121.5616 118.4428 109.2444 110.1189 110.1502 110.5171 110.4999 106.2817 121.105 119.9342 118.9607 121.2974 119.7648 118.9378 111.4812 109.4614 109.4898 109.6342 109.598 107.0729 120.5033 121.6365 117.8602 117.9689 116.3963 125.6348 120.7613 123.579 115.6596 120.0758 118.4591 121.465 120.1081 118.0461 121.8458 111.1225 111.1156 110.9842 107.7914 107.8366 107.8376 119.9142 120.0456 120.0402 120.2027 119.8627 119.9345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 20 20 5 5 5 20 20 20 4 4 11 11 4 4 10 10 4 4 4 18 18 18 19 19 19 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 12 12 6 6 6 21 21 21 22 22 22 1 1 5 5 7 7 23 23 8 8 24 24 13 13 28 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 9 18 19 9 18 19 2 7 2 7 1 12 1 12 15 21 22 15 21 22 15 21 22 12 14 12 14 2 5 2 5 16 23 16 23 3 11 3 11 17 24 17 24 25 26 27 25 26 27 25 26 27 3 8 3 8 17 28 17 28 16 29 16 29 14 29 14 0.2855 -179.7418 179.941 -0.0863 179.9133 58.3635 -58.5383 0.2617 -121.2881 121.8101 0.1993 -179.8728 -179.7742 0.1537 -0.0558 179.8608 179.9172 -0.1662 -179.5659 58.9652 -58.1233 -58.2574 -179.7263 63.1852 59.0976 -62.3713 -179.4598 -0.0578 179.9541 -180.0307 -0.0189 179.8802 -0.0469 -0.1466 179.9263 0.0118 179.9947 -179.9617 0.0212 -180.062 0.0555 -0.0738 180.0437 0.0136 -179.9894 180.0252 0.0222 -59.6604 60.3612 -179.6513 61.7081 -178.2703 -58.2828 178.9598 -61.0185 58.969 0.1005 -180.0207 -179.8172 0.0616 0.0005 179.9877 -179.9818 0.0054 -0.0013 -180.0 180.0018 0.0032 -0.0058 179.9929 -179.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:15,9,17,16,14,13,6,8,7,11,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NC3CC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6;s2s5s7;s1s5;s3s8s11;s7;s8;s9;s13;s14s16;s6;s6;s4;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.075244 0.000000 2.874089 5.389355 0.000000 2.987626 2.818759 4.752751 0.000000 2.687418 2.388583 3.619022 1.366805 0.000000 4.463444 2.615162 6.119457 1.486824 2.525690 0.000000 4.580962 2.365546 3.631573 3.816944 2.570760 4.437234 0.000000 4.055147 3.629476 2.370312 4.290416 2.923807 5.262278 1.405296 0.000000 5.065650 4.129465 7.207331 2.475298 3.789216 1.534895 5.939325 6.663726 0.000000 4.101901 1.212951 4.176497 2.498266 1.528986 2.954906 1.484995 2.524581 4.466367 0.000000 1.712904 3.598805 2.356746 2.396008 1.373340 3.785722 2.870931 2.515029 4.855579 2.500798 0.000000 2.663573 4.176016 1.213366 3.766882 2.519461 5.045023 2.535827 1.506895 6.242136 2.963202 1.461180 0.000000 5.983049 2.807304 4.797978 4.975488 3.853131 5.302365 1.402142 2.429122 6.837173 2.481253 4.272934 3.818505 0.000000 5.165835 4.790414 2.812004 5.687075 4.320345 6.633044 2.426153 1.396863 8.053363 3.798894 3.793823 2.502495 2.799995 0.000000 6.569597 4.712233 8.571213 3.824025 5.023923 2.513242 6.844028 7.761392 1.525301 5.365483 6.216290 7.536402 7.518996 9.118593 0.000000 6.783996 4.205889 5.028133 6.221618 4.997389 6.667490 2.426661 2.801297 8.199827 3.772870 5.130370 4.308017 1.399592 2.424160 8.916322 0.000000 6.440331 5.020189 4.212182 6.518590 5.184324 7.237129 2.800239 2.423829 8.733239 4.284830 4.938803 3.795819 2.421960 1.401149 9.631947 1.396497 0.000000 5.000354 2.338342 6.374398 2.139076 2.839616 1.116969 4.319466 5.276806 2.196300 2.893398 4.136938 5.255398 5.021569 6.592756 2.765981 6.393400 7.069367 0.000000 5.000444 2.338295 6.374794 2.139042 2.839785 1.116912 4.319738 5.277198 2.196337 2.893560 4.137154 5.255755 5.021773 6.593212 2.766058 6.393690 7.069775 1.781063 0.000000 2.543491 3.838402 4.861662 1.020779 2.065357 2.146032 4.632885 4.879667 2.522557 3.429343 2.603790 4.064050 5.874660 6.254383 4.028177 7.058998 7.219852 2.887125 2.887045 0.000000 4.923804 4.694511 7.236679 2.725016 4.038892 2.185419 6.316136 6.916455 1.109230 4.890944 4.942697 6.356713 7.294430 8.303579 2.166794 8.622911 9.066733 3.117976 2.562017 2.512759 0.000000 4.923606 4.694468 7.236213 2.724954 4.038673 2.185412 6.315854 6.916047 1.109231 4.890760 4.942406 6.356304 7.294202 8.303107 2.166810 8.622602 9.066311 2.561954 3.117977 2.512762 1.773105 0.000000 6.596836 2.491263 5.756581 5.094696 4.188356 5.106079 2.161315 3.417723 6.618547 2.671358 4.894587 4.695062 1.094070 3.894035 7.090005 2.170617 3.416758 4.717909 4.717967 6.071278 7.154212 7.154100 0.000000 5.221002 5.748710 2.489821 6.281207 4.932712 7.372248 3.414219 2.154779 8.720298 4.676985 4.129733 2.685612 3.895484 1.095541 9.882259 3.421598 2.175860 7.399733 7.400254 6.711153 8.899248 8.898701 4.989493 0.000000 6.979360 4.621126 8.804639 4.158101 5.236027 2.784794 6.827677 7.828927 2.185926 5.387943 6.481705 7.730157 7.385675 9.149359 1.097110 8.776560 9.569368 3.129310 2.577492 4.492738 2.538045 3.094710 6.877059 9.961433 0.000000 6.979171 4.620509 8.804028 4.157864 5.235564 2.784463 6.826937 7.828170 2.185948 5.387309 6.481264 7.729543 7.384883 9.148511 1.097112 8.775696 9.568472 2.577009 3.128819 4.492702 3.094724 2.538379 6.876317 9.960573 1.767947 0.000000 7.172727 5.794958 9.382058 4.641399 5.922068 3.476860 7.879972 8.736646 2.175037 6.395992 7.029082 8.403771 8.598997 10.109892 1.097179 9.994137 10.676221 3.779138 3.779417 4.649680 2.502377 2.502103 8.185916 10.832388 1.766227 1.766205 0.000000 7.859526 4.866043 6.097563 7.130209 5.966628 7.430082 3.413266 3.891465 8.963590 4.639861 6.191977 5.398174 2.159499 3.413247 9.550699 1.090169 2.160771 7.083308 7.083550 8.011611 9.428567 9.428297 2.497002 4.324988 9.347214 9.346341 10.642638 0.000000 7.326146 6.090468 4.871491 7.589686 6.245538 8.327866 3.891093 3.410098 9.822399 5.375673 5.908226 4.662575 3.411718 2.160907 10.720034 2.161162 1.090860 8.150170 8.150605 8.264224 10.145148 10.144692 4.320280 2.502846 10.646206 10.645273 11.766206 2.492347 0.000000 0.6354330 0.2854413 0.1976969 -9.98718 -9.97864 -9.95316 -9.94129 -9.93222 -9.92995 -9.92457 -9.92322 -9.92283 -9.91824 -9.91137 -9.89316 -9.19529 -7.02036 -7.00727 -7.00667 -1.00925 -0.97899 -0.88979 -0.82109 -0.80939 -0.74487 -0.72446 -0.70432 -0.68476 -0.63483 -0.61890 -0.58137 -0.57497 -0.55352 -0.52968 -0.50609 -0.49134 -0.45912 -0.44052 -0.43753 -0.43193 -0.41528 -0.41322 -0.40080 -0.39671 -0.38698 -0.37894 -0.37200 -0.36899 -0.36699 -0.34420 -0.33651 -0.33511 -0.32047 -0.31994 -0.31435 -0.30521 -0.28374 -0.27882 -0.25257 -0.24577 -0.23049 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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1.17428 0.81370 0.75188 0.46496 0.90352 0.93465 0.80099 -0.19160 -0.19532 0.21604 1.17434 0.81369 0.75650 0.47248 0.93551 0.90960 0.77241 -0.09302 -0.22374 0.19906 1.17426 0.81425 0.72107 0.63023 0.85860 0.88943 0.92272 0.07646 0.15323 0.19273 1.17451 0.81361 0.79100 0.36312 0.93774 0.87009 0.70701 0.14098 0.16037 0.17099 1.17423 0.81380 0.72679 0.77594 0.91009 0.81944 0.91159 0.33996 -0.02537 0.28842 1.17443 0.81372 0.78589 0.25170 0.91695 0.89041 0.73789 0.14931 0.07546 0.16239 1.17436 0.81396 0.75538 0.55027 0.93841 0.94336 0.74120 0.07999 0.17016 0.21476 1.17435 0.81396 0.75496 0.55224 0.93036 0.95134 0.74468 0.08423 0.15711 0.21328 1.17421 0.81436 0.72583 0.67556 0.90787 0.88705 0.92712 0.19516 0.15760 0.21935 1.17438 0.81411 0.75618 0.52395 0.92804 0.93757 0.75581 0.01110 0.10403 0.23138 1.17441 0.81409 0.75870 0.52534 0.95385 0.91694 0.74270 0.15837 -0.04351 0.22418 0.50715 0.26114 0.50716 0.26106 0.48968 0.19267 0.51267 0.27587 0.51267 0.27587 0.51200 0.20230 0.50956 0.19891 0.51327 0.26757 0.51327 0.26757 0.51372 0.26017 0.51755 0.24024 0.51722 0.23991 -2.1908 -3.1792 -0.6365 3.9131 -83.1785 -116.6203 -107.4867 -11.3774 -1.7567 -1.8342 19.2500 -14.1918 -5.0582 -11.3774 -1.7567 -1.8342 54.5912 -109.9481 2.0512 9.9478 -42.9008 -4.2697 9.8763 -21.4546 -8.4993 0.1805 -4361.2136 -2029.3714 -197.1865 -77.3392 -40.5505 -128.4636 -184.3793 -25.9359 -172.5818 -1121.0344 -883.4609 -363.1221 -46.8387 -42.2455 11.5611 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 0 237.5975999999999 AuxInfo=1/0/N:15,9,17,16,14,13,6,8,7,11,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NC3CC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6;s2s5s7;s1s5;s3s8s11;s7;s8;s9;s13;s14s16;s6;s6;s4;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195070 0.000000 3.027679 5.520346 0.000000 3.009006 2.844560 4.827745 0.000000 2.775530 2.419703 3.703330 1.370851 0.000000 4.446773 2.766578 6.239031 1.480862 2.584449 0.000000 4.703404 2.411165 3.706976 3.825631 2.570210 4.566571 0.000000 4.182017 3.692605 2.421866 4.302739 2.931896 5.372666 1.421820 0.000000 4.902626 4.301471 7.228603 2.464971 3.810136 1.542024 6.044066 6.721070 0.000000 4.187784 1.270967 4.249425 2.498094 1.512602 3.082956 1.488056 2.534149 4.577389 0.000000 1.826932 3.660430 2.408195 2.419645 1.401506 3.842036 2.876711 2.506831 4.838685 2.504304 0.000000 2.795962 4.244079 1.276313 3.784916 2.540972 5.121193 2.552766 1.506517 6.241138 2.973198 1.454816 0.000000 6.120960 2.845513 4.879428 4.998260 3.865986 5.462347 1.417557 2.458159 6.996443 2.503312 4.294223 3.848055 0.000000 5.310437 4.861822 2.846102 5.714965 4.344118 6.763367 2.451571 1.412369 8.130375 3.822664 3.800106 2.514647 2.830348 0.000000 6.441652 4.977791 8.666987 3.842454 5.103544 2.549599 7.059749 7.921658 1.542801 5.572592 6.260348 7.614069 7.810357 9.308811 0.000000 6.936835 4.254399 5.099752 6.252633 5.019447 6.832807 2.449244 2.833447 8.356933 3.801308 5.153815 4.339778 1.409502 2.452612 9.212346 0.000000 6.592666 5.085918 4.257804 6.551524 5.210052 7.391431 2.826597 2.447381 8.854750 4.314479 4.954179 3.817344 2.446818 1.412086 9.883851 1.417059 0.000000 5.024413 2.532220 6.548441 2.130980 2.924492 1.105431 4.510778 5.449906 2.189679 3.073731 4.231084 5.384364 5.246765 6.790302 2.791266 6.626914 7.293912 0.000000 5.028133 2.524267 6.554194 2.131223 2.925863 1.105230 4.512040 5.453500 2.189310 3.072539 4.234303 5.388648 5.247068 6.794713 2.797581 6.628682 7.297480 1.768777 0.000000 2.433975 3.865053 4.836981 1.026982 2.023428 2.137091 4.593154 4.819767 2.491775 3.398116 2.540819 3.995193 5.859658 6.207744 4.019874 7.042321 7.188816 2.872576 2.875361 0.000000 4.703721 4.820414 7.193685 2.701522 4.020817 2.178635 6.361556 6.910796 1.108758 4.948934 4.876788 6.296774 7.392738 8.313357 2.181546 8.715225 9.120000 3.100674 2.538482 2.473774 0.000000 4.688114 4.826159 7.179926 2.695204 4.014468 2.179060 6.358405 6.903317 1.108836 4.948011 4.866038 6.285905 7.392227 8.305241 2.181137 8.713002 9.114368 2.544689 3.100662 2.459810 1.783467 0.000000 6.710689 2.497560 5.833521 5.100793 4.183517 5.260776 2.164715 3.439523 6.798375 2.681254 4.905461 4.715430 1.094471 3.924541 7.413718 2.189757 3.449055 4.935579 4.933754 6.055369 7.275717 7.278517 0.000000 5.345556 5.811697 2.482635 6.293064 4.943628 7.473054 3.430929 2.155354 8.751624 4.687415 4.117078 2.679127 3.924282 1.094269 10.020179 3.455915 2.195909 7.567977 7.573376 6.639385 8.861753 8.851357 5.018238 0.000000 6.892758 4.891468 8.943279 4.174831 5.328752 2.811955 7.073576 8.026330 2.198162 5.613685 6.552541 7.843752 7.709847 9.382469 1.105593 9.111665 9.864918 3.144975 2.606231 4.488740 2.546916 3.107999 7.231370 10.146043 0.000000 6.882114 4.905751 8.934980 4.173782 5.328223 2.817413 7.077632 8.025401 2.198064 5.619691 6.547426 7.838687 7.717580 9.381075 1.105577 9.117607 9.866705 2.605400 3.163723 4.481588 3.108091 2.541825 7.243394 10.141947 1.786505 0.000000 6.971640 6.057469 9.418177 4.653950 5.980220 3.513427 8.073211 8.860799 2.195258 6.585854 7.033162 8.435184 8.877774 10.261905 1.104060 10.274322 10.899714 3.809438 3.811014 4.629875 2.522059 2.525902 8.508125 10.922976 1.785794 1.785792 0.000000 8.016704 4.914971 6.171079 7.168044 5.994268 7.610382 3.441971 3.928342 9.149955 4.677031 6.221678 5.434630 2.175062 3.443793 9.888245 1.094901 2.181809 7.331717 7.332931 8.007066 9.549939 9.549189 2.529037 4.364208 9.725059 9.733047 10.971956 0.000000 7.485311 6.158872 4.911816 7.627535 6.276869 8.486336 3.921860 3.438496 9.946287 5.409722 5.928254 4.689358 3.438466 2.175722 10.978484 2.180971 1.095262 8.380134 8.384203 8.235628 10.198932 10.192686 4.357093 2.534899 10.951370 10.952570 11.994953 2.511722 0.000000 0.6360086 0.2731043 0.1917571 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= 193 193 194 194 194 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7479 LenP2D= 24334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.46D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1166.51042490105 -1166.07502880753 0.435396093513 -1166.37119863585 -0.296169828320 -1164.94123729215 1.429961343704 -1166.76668421327 -1.825446921118 -1166.79066678445 -0.023982571179 -1166.82490393428 -0.034237149829 -1166.83084822508 -0.005944290803 -1166.83144891997 -0.000600694887 -1166.83158002590 -0.000131105935 -1166.83158986057 -0.000009834669 -1166.83159182514 -0.000001964572 -1166.83168446300 -0.000092637860 -1166.83168460414 -0.000000141138 -1166.83168455658 0.000000047560 -1166.83168473741 -0.000000180827 -1166.83168475484 -0.000000017435 -1166.83168476056 -0.000000005720 -1166.83168476087 -0.000000000304 -1166.83168476093 -0.000000000061 -1166.83168476093 -0.000000000004 -1166.83168476 21 1.163023421155e+03 -5.256107404579e+03 1.668663650779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61939519e-01 -1.25078053e+00 -2.50426381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028692550 0.045003705 0.008219435 -0.035417756 -0.068698576 -0.013605066 0.044789868 0.072555822 0.014486999 -0.005857694 -0.017348335 -0.003396338 -0.001737042 -0.012130687 -0.002321766 -0.000620950 -0.000338411 -0.000017415 -0.005314731 -0.001059139 -0.000287673 -0.006341671 0.008259035 0.001480716 0.002049820 0.005308856 0.001029211 0.031678562 0.068033854 0.013390429 0.030602453 -0.020440550 -0.003505076 -0.034729959 -0.071652194 -0.014159052 -0.002510304 -0.011162197 -0.002182238 0.009855847 0.008655977 0.001802657 -0.006929256 -0.002340438 -0.000514343 0.000487638 -0.012660611 -0.002416512 0.011234546 0.005030620 0.001129657 -0.003805558 0.005304907 -0.004770901 -0.003939046 0.003135685 0.006249120 0.002270367 0.003667527 0.000741480 0.001423653 -0.000330692 -0.000878999 0.001414506 -0.000635295 0.000723795 -0.001404664 0.000453404 0.000068472 -0.002041509 0.000225104 0.000014687 0.001887917 -0.001632320 -0.005200645 0.001820836 -0.003400696 0.004270712 -0.004955861 0.001263394 0.000169776 0.001740220 -0.002828206 -0.000517836 0.003042318 -0.000239542 -0.000003286 0.072555822 0.019151216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1166.85075092311 -1166.85089414190 -0.000143218787 -1166.85088844118 0.000005700718 -1166.85089586525 -0.000007424066 -1166.85107896921 -0.000183103968 -1166.85107408115 0.000004888066 -1166.85107933658 -0.000005255431 -1166.85107933010 0.000000006484 -1166.85107942814 -0.000000098050 -1166.85107943849 -0.000000010344 -1166.85107943921 -0.000000000717 -1166.85107943924 -0.000000000036 -1166.85107943930 -0.000000000054 -1166.85107943926 0.000000000037 -1166.85107944 14 1.162094929463e+03 -5.218142160175e+03 1.650192068653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 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 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-1.39147 0.74043 -2.09073 1.48215 0.15404 -0.09063 0.00003 -0.02469 0.05395 -0.07349 -0.05034 -0.06819 -0.03000 -0.06961 0.05129 0.02281 0.01555 -0.04787 -0.00753 0.02956 0.10838 -0.00129 -0.03406 -0.00732 0.00460 0.00495 -0.01529 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97485 1.00987 1.09025 0.92898 1.79743 1.78791 1.80187 0.22755 0.22848 0.22789 0.85735 0.73391 0.90667 0.83905 0.67696 0.96288 1.13254 0.85912 0.97602 0.87873 1.28515 1.11475 0.96146 0.36794 0.27128 0.35332 1.13256 0.85912 0.97830 0.86957 1.26963 1.11073 0.97433 0.38309 0.26814 0.35501 1.15913 0.83115 0.82007 0.74696 0.95725 0.99891 1.15045 0.10051 0.19389 0.44344 1.17439 0.81388 0.76548 0.29557 0.85353 0.92462 0.79318 -0.04725 -0.32509 0.16494 1.17433 0.81425 0.73732 0.61565 0.82463 0.84130 0.96186 0.02568 0.06799 0.22041 1.17431 0.81375 0.75052 0.48266 0.89615 0.92640 0.79902 -0.19413 -0.20650 0.21710 1.17437 0.81373 0.75524 0.48999 0.92914 0.90001 0.77173 -0.08331 -0.24323 0.20119 1.17428 0.81426 0.72139 0.63376 0.85078 0.88665 0.92439 0.06847 0.15778 0.19450 1.17458 0.81365 0.78932 0.38741 0.92869 0.85528 0.69932 0.16936 0.13697 0.18456 1.17439 0.81382 0.72433 0.81646 0.88026 0.77994 0.90096 0.27532 -0.02448 0.28274 1.17450 0.81378 0.78316 0.29521 0.90386 0.87528 0.73227 0.16793 0.06732 0.17863 1.17439 0.81398 0.75625 0.55988 0.93209 0.93983 0.73607 0.07803 0.17178 0.21432 1.17438 0.81398 0.75592 0.56218 0.92001 0.95189 0.73952 0.08023 0.16223 0.21323 1.17424 0.81438 0.72444 0.68625 0.89586 0.88662 0.92272 0.18392 0.16825 0.21667 1.17442 0.81413 0.75630 0.53580 0.92262 0.92993 0.75115 0.01811 0.09601 0.23381 1.17444 0.81412 0.75888 0.53790 0.94980 0.90811 0.73715 0.15454 -0.03984 0.22686 0.51096 0.25258 0.51096 0.25162 0.48751 0.19318 0.51264 0.27334 0.51263 0.27424 0.51070 0.20018 0.50878 0.19466 0.50993 0.27378 0.50995 0.27368 0.51056 0.26392 0.51487 0.24455 0.51476 0.24401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H -0.019766 -0.200302 -0.200474 -0.401752 0.586741 -0.283430 0.340724 0.291146 -0.426271 -0.139147 -0.623742 0.008074 -0.376634 -0.373569 -0.673349 -0.232284 -0.221960 0.236461 0.237414 0.319305 0.214020 0.213132 0.289119 0.296560 0.216288 0.216374 0.225517 0.240575 0.241231 0.00000 -8.48276652e-01 -1.38268801e+00 -2.72555214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1561 -3.5144 -0.6928 4.1809 -80.2710 -119.1077 -108.1271 -11.1443 -1.6835 -2.2431 22.2310 -16.6058 -5.6251 -11.1443 -1.6835 -2.2431 54.5081 -107.3946 3.1673 12.2137 -45.0451 -4.5875 8.9488 -20.0451 -8.4235 0.7299 -4490.4572 -2041.2948 -199.0508 -53.5537 -35.7186 -109.9186 -188.1288 -23.5168 -173.3985 -1151.3951 -920.7059 -363.5947 -45.6842 -42.8523 19.3042 0 -1166.8510794 4.566E-9 5.241E-5 16.5281711,-12.3460166,-4.1821545,-8.2855083,-1.2516661,-1.6677019 C01 [X(C13H12Cl1N1O2)] -0.8482767 -1.382688 -0.2725552 @ -0.000048997 0.000074031 0.000012841 -0.000004076 0.000024317 0.000060721 -0.000041265 -0.000060744 -0.000082598 0.000091295 -0.000005691 -0.000003006 -0.000068924 0.000002011 0.000069672 -0.000047090 -0.000016495 -0.000008538 0.000004105 0.000098029 0.000077007 0.000065901 -0.000080986 -0.000084192 0.000035111 -0.000044257 -0.000003571 -0.000038257 -0.000083065 -0.000197853 -0.000001332 -0.000071911 -0.000071415 0.000097173 0.000139624 0.000241814 -0.000027709 -0.000024531 0.000001214 -0.000049298 0.000050957 -0.000001493 -0.000005117 0.000027220 0.000004738 0.000010706 -0.000017604 -0.000011795 0.000036256 -0.000012157 0.000001410 -0.000004749 0.000007126 -0.000006414 -0.000003970 0.000017558 0.000014197 0.000010354 0.000008675 -0.000000818 0.000000794 0.000006610 0.000000207 0.000001064 0.000003985 0.000008183 0.000004141 -0.000004515 -0.000004620 0.000000404 -0.000002959 0.000002046 0.000000309 -0.000008001 -0.000018636 -0.000000417 -0.000014779 0.000011407 -0.000026370 -0.000005598 -0.000002620 0.000002981 -0.000006936 -0.000008401 0.000006977 0.000000085 0.000000515 237.5975999999999 AuxInfo=1/0/N:15,9,17,16,14,13,6,8,7,11,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NC3CC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6;s2s5s7;s1s5;s3s8s11;s7;s8;s9;s13;s14s16;s6;s6;s4;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000260184 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:15,9,17,16,14,13,6,8,7,11,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NC3CC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6;s2s5s7;s1s5;s3s8s11;s7;s8;s9;s13;s14s16;s6;s6;s4;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4631.inp" -scrdir="/scratch/" chk=000260184-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 000260184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000239 0.000055 0.025067 0.006927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.670832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.0040794700 202 468 202 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.5975999999999 AuxInfo=1/0/N:15,9,17,16,14,13,6,8,7,11,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NC3CC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6;s2s5s7;s1s5;s3s8s11;s7;s8;s9;s13;s14s16;s6;s6;s4;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195070 0.000000 3.027679 5.520345 0.000000 3.009006 2.844560 4.827744 0.000000 2.775529 2.419703 3.703329 1.370851 0.000000 4.446772 2.766578 6.239030 1.480862 2.584449 0.000000 4.703404 2.411166 3.706976 3.825631 2.570210 4.566572 0.000000 4.182017 3.692605 2.421865 4.302739 2.931895 5.372666 1.421820 0.000000 4.902626 4.301471 7.228602 2.464972 3.810136 1.542024 6.044067 6.721070 0.000000 4.187784 1.270967 4.249425 2.498094 1.512603 3.082956 1.488056 2.534149 4.577389 0.000000 1.826931 3.660430 2.408194 2.419645 1.401506 3.842036 2.876711 2.506831 4.838686 2.504305 0.000000 2.795962 4.244080 1.276312 3.784916 2.540972 5.121193 2.552767 1.506517 6.241139 2.973199 1.454816 0.000000 6.120960 2.845514 4.879427 4.998260 3.865986 5.462347 1.417557 2.458159 6.996444 2.503312 4.294224 3.848055 0.000000 5.310437 4.861823 2.846102 5.714965 4.344118 6.763368 2.451572 1.412370 8.130376 3.822664 3.800107 2.514648 2.830348 0.000000 6.441651 4.977791 8.666987 3.842455 5.103544 2.549600 7.059749 7.921658 1.542801 5.572592 6.260348 7.614069 7.810358 9.308812 0.000000 6.936836 4.254400 5.099752 6.252633 5.019447 6.832807 2.449244 2.833448 8.356934 3.801308 5.153816 4.339779 1.409502 2.452612 9.212347 0.000000 6.592666 5.085919 4.257804 6.551524 5.210052 7.391431 2.826597 2.447382 8.854750 4.314479 4.954179 3.817344 2.446818 1.412086 9.883851 1.417059 0.000000 5.024413 2.532219 6.548441 2.130981 2.924492 1.105431 4.510777 5.449906 2.189680 3.073731 4.231085 5.384364 5.246765 6.790302 2.791267 6.626914 7.293912 0.000000 5.028133 2.524267 6.554193 2.131223 2.925863 1.105231 4.512040 5.453500 2.189310 3.072539 4.234304 5.388648 5.247069 6.794714 2.797581 6.628682 7.297480 1.768777 0.000000 2.433974 3.865053 4.836980 1.026982 2.023428 2.137091 4.593154 4.819766 2.491776 3.398116 2.540819 3.995193 5.859658 6.207744 4.019875 7.042321 7.188815 2.872577 2.875361 0.000000 4.703720 4.820413 7.193684 2.701522 4.020817 2.178635 6.361556 6.910795 1.108758 4.948934 4.876788 6.296774 7.392739 8.313357 2.181546 8.715225 9.120000 3.100674 2.538482 2.473774 0.000000 4.688113 4.826159 7.179926 2.695205 4.014468 2.179060 6.358405 6.903317 1.108835 4.948012 4.866039 6.285905 7.392228 8.305242 2.181137 8.713003 9.114368 2.544690 3.100661 2.459810 1.783466 0.000000 6.710689 2.497560 5.833520 5.100793 4.183517 5.260776 2.164715 3.439524 6.798375 2.681254 4.905462 4.715430 1.094472 3.924541 7.413719 2.189757 3.449056 4.935578 4.933754 6.055369 7.275717 7.278517 0.000000 5.345556 5.811697 2.482634 6.293063 4.943627 7.473054 3.430929 2.155354 8.751624 4.687415 4.117078 2.679127 3.924282 1.094269 10.020179 3.455915 2.195909 7.567977 7.573376 6.639385 8.861752 8.851357 5.018238 0.000000 6.892758 4.891468 8.943278 4.174831 5.328753 2.811955 7.073576 8.026330 2.198162 5.613685 6.552541 7.843752 7.709847 9.382470 1.105593 9.111666 9.864918 3.144975 2.606231 4.488740 2.546916 3.108000 7.231370 10.146043 0.000000 6.882113 4.905751 8.934980 4.173782 5.328223 2.817413 7.077632 8.025400 2.198063 5.619691 6.547426 7.838687 7.717580 9.381075 1.105577 9.117607 9.866704 2.605400 3.163722 4.481588 3.108091 2.541825 7.243393 10.141947 1.786506 0.000000 6.971640 6.057468 9.418176 4.653951 5.980220 3.513428 8.073211 8.860799 2.195258 6.585854 7.033163 8.435185 8.877774 10.261906 1.104060 10.274323 10.899714 3.809439 3.811014 4.629876 2.522059 2.525903 8.508125 10.922976 1.785794 1.785792 0.000000 8.016704 4.914971 6.171079 7.168044 5.994268 7.610382 3.441970 3.928342 9.149955 4.677031 6.221678 5.434630 2.175062 3.443793 9.888245 1.094900 2.181809 7.331717 7.332931 8.007066 9.549939 9.549190 2.529037 4.364208 9.725059 9.733047 10.971956 0.000000 7.485311 6.158872 4.911816 7.627535 6.276868 8.486336 3.921859 3.438496 9.946287 5.409721 5.928254 4.689358 3.438465 2.175722 10.978484 2.180971 1.095262 8.380134 8.384203 8.235628 10.198931 10.192686 4.357093 2.534899 10.951370 10.952570 11.994953 2.511722 0.000000 C13H12ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:15,9,17,16,14,13,6,8,7,11,5,12,10,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClO1O1NC3CC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6;s2s5s7;s1s5;s3s8s11;s7;s8;s9;s13;s14s16;s6;s6;s4;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6360087 0.2731043 0.1917570 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= 43170 LenC2= 7479 LenP2D= 24334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.46D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1166.53018150927 -1165.92765183586 0.602529673417 -1166.43244051399 -0.504788678138 -1164.72820322050 1.704237293492 -1166.79005128066 -2.061848060155 -1166.75601750381 0.034033776852 -1166.84287527017 -0.086857766365 -1166.84878218793 -0.005906917763 -1166.85086986876 -0.002087680822 -1166.85114582776 -0.000275959003 -1166.85116774579 -0.000021918030 -1166.85117296530 -0.000005219507 -1166.85117410883 -0.000001143532 -1166.85099362377 0.000180485056 -1166.85099393469 -0.000000310915 -1166.85099363430 0.000000300388 -1166.85099394092 -0.000000306620 -1166.85099403651 -0.000000095588 -1166.85099404003 -0.000000003519 -1166.85099404054 -0.000000000514 -1166.85099404068 -0.000000000140 -1166.85099404064 0.000000000045 -1166.85099404 22 1.162095203719e+03 -5.218142596571e+03 1.650192319342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 1.12D+03 2.16D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 4.66D+02 3.15D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.39D+00 1.86D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 9.94D-04 3.54D-03. 70 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.76D-07 4.35D-05. 16 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 2.66D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 3.66D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.251 5.381 201.391 0.236 0.118 74.924 565.809 149.819 563.901 1.114 0.914 117.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1694.500S 2018-02-20T01:28:51.000+01:00 -100.71488 -18.78115 -18.75030 -14.05328 -10.02002 -9.99375 -9.99150 -9.96856 -9.94662 -9.94093 -9.93977 -9.93173 -9.92998 -9.92949 -9.92461 -9.91637 -9.89964 -9.19355 -7.01911 -7.00560 -7.00548 -0.97751 -0.94360 -0.89155 -0.80975 -0.79524 -0.74643 -0.72608 -0.70500 -0.68672 -0.64211 -0.62655 -0.58057 -0.57696 -0.55658 -0.53111 -0.50749 -0.49110 -0.45737 -0.44331 -0.43959 -0.43373 -0.41147 -0.40984 -0.39944 -0.39492 -0.38011 -0.37458 -0.37351 -0.36309 -0.36093 -0.34281 -0.33792 -0.33624 -0.32109 -0.31768 -0.31398 -0.30577 -0.28341 -0.28001 -0.25287 -0.24640 -0.23226 -0.20817 -0.20022 -0.14488 -0.07752 -0.05293 -0.02548 -0.00951 0.03424 0.05301 0.07205 0.09102 0.09829 0.11069 0.11730 0.12007 0.12167 0.12606 0.14294 0.14499 0.14709 0.16608 0.16930 0.17199 0.18629 0.18931 0.20152 0.20406 0.21109 0.21588 0.23410 0.23476 0.24772 0.25583 0.26061 0.26418 0.26845 0.28230 0.29006 0.29193 0.29397 0.29887 0.30921 0.31777 0.32048 0.32565 0.32882 0.33707 0.34894 0.35250 0.36459 0.36996 0.37154 0.38291 0.39269 0.40041 0.40827 0.41113 0.41862 0.43606 0.44019 0.44262 0.47151 0.47795 0.48192 0.49514 0.50859 0.52313 0.54079 0.55298 0.56890 0.57833 0.59811 0.59932 0.60703 0.62357 0.64452 0.68845 0.69626 0.69959 0.71449 0.74779 0.76117 0.77141 0.82207 0.82313 0.83428 0.84311 0.85740 0.86186 0.91311 0.92151 0.93239 0.94860 0.96452 0.97329 0.99109 1.01592 1.03300 1.03331 1.06410 1.07016 1.08375 1.09728 1.10319 1.12316 1.13105 1.13906 1.15687 1.18272 1.21221 1.26367 1.27264 1.31332 1.38053 1.45283 1.48928 1.65076 1.73823 5.87016 5.90611 5.93331 8.83789 22.22275 22.44652 22.49960 22.54252 22.56030 22.57472 22.59914 22.61793 22.63693 22.67597 22.69836 22.72876 22.77017 31.50154 41.52598 41.56615 217.74209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H -0.019788 -0.200371 -0.200500 -0.401624 0.586557 -0.283482 0.340753 0.290984 -0.426033 -0.138875 -0.623810 0.008161 -0.376479 -0.373582 -0.673353 -0.232264 -0.222001 0.236450 0.237389 0.319247 0.213960 0.213070 0.289101 0.296544 0.216272 0.216356 0.225508 0.240566 0.241245 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 Cl O O N C C C C C C C C C C C C C -0.019788 -0.200371 -0.200500 -0.082377 0.586557 0.190358 0.340753 0.290984 0.000997 -0.138875 -0.623810 0.008161 -0.087379 -0.077038 -0.015217 0.008302 0.019244 0.00000 -8.54289635e-01 -1.40579770e+00 4.96897001e-03 2.62251435e+02 5.38083725e+00 2.01390767e+02 2.36452798e-01 1.18133724e-01 7.49237152e+01 -26.5367 -10.8404 -6.5576 -0.0004 0.0012 0.0014 17.7456 29.6370 66.0019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9923 24.0004 65.9832 79.3218 88.9272 128.5806 146.0567 177.9332 194.5123 222.0762 231.0571 263.8659 275.2551 289.3694 333.6350 370.5636 415.2792 432.1917 433.0368 448.0587 496.4623 516.3180 580.7236 636.0146 656.0703 680.7799 700.7470 728.9720 746.0915 796.2139 803.2756 843.5295 855.2081 875.9864 912.1259 934.1376 960.6053 994.5687 1012.9900 1026.1241 1055.8037 1076.9332 1082.7725 1117.4814 1140.4429 1161.4519 1172.1527 1235.0547 1235.1223 1265.5653 1281.7549 1286.5014 1301.3058 1347.8882 1388.4467 1391.4614 1400.1133 1437.9424 1455.7573 1468.2070 1470.1137 1475.8935 1478.5420 1488.2798 1524.6374 1547.3757 1577.6090 1602.2679 1610.0857 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