Gaussian 09 GINC-KIMIK2025 CBGUSER 000285523 EM64L-G09RevD.01 27-Apr-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 209.58749999999992 0 1 AuxInfo=1/0/N:14,12,13,8,9,11,15,6,7,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,15.1/rA:29ClO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4s5;s4;s7;s7;s2s3;s10;s8;s9;s12s13;s1s11;s4;s5;s6;s6;s3;s8;s9;s11;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16817.inp" -scrdir="/scratch/" chk=000285523.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 000285523 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 14 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 15 10 5 10 20 5 6 7 16 6 17 18 19 8 9 12 21 13 22 11 15 23 24 14 25 14 26 27 28 29 1.8913 1.2776 1.448 1.3879 1.0224 1.5372 1.5361 1.5046 1.0977 1.5334 1.0966 1.0939 1.0949 1.4203 1.4168 1.4119 1.097 1.4143 1.0969 1.5388 1.5299 1.1067 1.1072 1.4157 1.0961 1.4138 1.0961 1.096 1.0975 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 3 3 3 4 6 4 4 5 5 18 4 4 8 7 7 12 7 7 13 2 2 3 10 10 10 15 15 23 8 8 14 9 9 14 12 12 13 1 1 1 11 11 28 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 20 20 7 16 7 16 16 4 6 17 17 17 18 19 18 19 19 8 9 9 12 21 21 13 22 22 3 11 11 15 23 24 23 24 24 14 25 25 14 26 26 13 27 27 11 28 29 28 29 29 121.7964 118.7984 119.1525 119.9965 113.4877 122.7328 114.8111 114.8085 119.4741 119.328 114.7386 115.5525 116.9409 118.621 117.6157 116.8267 118.2327 114.7297 119.0743 121.6974 119.2018 120.2745 118.6722 121.052 120.5043 119.4225 120.0726 122.6052 122.6297 114.7649 110.5191 110.2241 109.6459 109.9484 109.5774 106.8534 120.2733 119.7927 119.9339 120.0614 119.9462 119.9922 119.6845 120.181 120.1344 109.0606 106.1768 105.9535 112.4758 112.6671 110.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 20 20 20 5 5 20 20 7 7 16 16 7 7 16 16 5 5 6 6 16 16 3 3 17 17 4 4 9 9 4 4 8 8 7 7 21 21 7 7 22 22 2 2 2 3 3 3 10 10 10 23 23 23 24 24 24 8 8 25 25 9 9 26 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 4 6 17 4 6 17 2 11 2 11 3 17 3 17 18 19 18 19 8 9 8 9 8 9 18 19 18 19 12 21 12 21 13 22 13 22 14 25 14 25 14 26 14 26 15 23 24 15 23 24 1 28 29 1 28 29 1 28 29 13 27 13 27 12 27 12 27 74.7657 144.8572 -68.9354 -111.0596 -40.968 105.2393 -2.6415 177.1547 -176.7962 3.0 -138.3647 5.0543 2.8139 146.233 -2.0838 143.3343 -149.9366 -4.5185 66.7272 -115.1626 138.1756 -43.7142 -73.9708 104.1394 141.7072 -1.7708 -3.7765 -147.2545 177.991 -2.411 -0.167 179.431 -178.0471 1.6678 0.0607 179.7757 0.1083 179.9569 -179.48 0.3687 0.1048 179.9407 -179.6083 0.2276 -6.0601 -127.8025 114.8371 174.1437 52.4014 -64.959 178.9591 61.4469 -63.6899 -59.136 -176.6482 58.215 58.0211 -59.4911 175.3721 0.0582 179.9335 -179.7902 0.0851 -0.1643 179.9604 179.9999 0.1246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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= 7503 NPrTT= 37484 LenC2= 6556 LenP2D= 21496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00185 0.00377 0.01095 0.01374 0.01398 0.01822 0.01860 0.01881 0.01891 0.01894 0.01900 0.01903 0.01907 0.01996 0.02123 0.02215 0.02729 0.02913 0.03236 0.03835 0.04076 0.04216 0.05477 0.05538 0.05780 0.08978 0.09776 0.10195 0.11187 0.12603 0.15431 0.15594 0.15847 0.15980 0.16000 0.16001 0.16002 0.16007 0.16420 0.17176 0.17769 0.19765 0.20827 0.21982 0.22016 0.22087 0.22195 0.23407 0.23805 0.24418 0.25245 0.25567 0.27771 0.28676 0.29163 0.29655 0.31933 0.32918 0.33210 0.33907 0.33946 0.34021 0.34032 0.34070 0.34114 0.34122 0.34125 0.34239 0.34293 0.34369 0.38758 0.39494 0.39611 0.42670 0.43047 0.43257 0.43555 0.43927 0.45956 0.75222 RFO step: Lambda=-4.72146272D-08. 1 2 3 0.00178931 0.00000153 0.00000000 0.00000091 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.57140 2.39939 2.73680 2.61812 1.93161 2.90502 2.90352 2.84354 2.07434 2.89658 2.07200 2.06725 2.06928 2.68402 2.67732 2.66810 2.07309 2.67246 2.07276 2.90606 2.89395 2.08943 2.09198 2.67530 2.07122 2.67185 2.07137 2.07123 2.07419 2.07759 2.12288 2.07569 2.07974 2.09402 1.98182 2.14255 2.00286 2.00393 2.08700 2.08429 2.00030 2.01634 2.04146 2.07048 2.05243 2.03933 2.06484 2.00152 2.07843 2.12336 2.08088 2.09893 2.07142 2.11281 2.10295 2.08424 2.09598 2.13796 2.13396 2.01113 1.92376 1.94848 1.89079 1.92661 1.90142 1.87115 2.09906 2.09085 2.09327 2.09538 2.09359 2.09421 2.08915 2.09745 2.09658 1.91176 1.85827 1.84280 1.94884 1.96872 1.92707 1.33724 2.56247 -1.16915 -1.91123 -0.68601 1.86557 -0.06371 3.06046 -3.09818 0.02599 -2.41305 0.08778 0.05240 2.55322 -0.03510 2.50075 -2.61492 -0.07906 1.14838 -2.02811 2.39465 -0.78184 -1.30903 1.79766 2.47148 -0.03351 -0.06658 -2.57157 3.10427 -0.04403 -0.00328 3.13160 -3.10522 0.03114 0.00142 3.13778 0.00195 3.14108 -3.13277 0.00636 0.00178 3.14058 -3.13454 0.00426 -0.59341 -2.74123 1.48551 2.56556 0.41774 -1.63871 3.06005 1.00605 -1.17617 -1.06258 -3.11658 0.98438 0.98763 -1.06638 3.03459 0.00127 3.14059 -3.13786 0.00146 -0.00313 3.14074 3.14125 0.00194 0.00002 -0.00006 -0.00001 0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00004 0.00015 -0.00001 -0.00010 0.00004 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00013 -0.00007 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00007 0.00001 0.00002 0.00009 0.00009 -0.00008 0.00002 -0.00007 0.00003 -0.00006 0.00011 -0.00010 -0.00008 -0.00002 -0.00008 0.00001 -0.00002 0.00009 0.00011 -0.00013 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00014 0.00002 -0.00017 -0.00002 -0.00002 0.00006 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00006 -0.00004 0.00002 0.00005 -0.00003 0.00015 0.00018 0.00011 -0.00028 -0.00025 -0.00032 0.00047 0.00009 0.00091 0.00052 -0.00019 -0.00008 -0.00006 0.00005 -0.00015 -0.00014 0.00011 0.00012 -0.00156 -0.00163 -0.00151 -0.00159 -0.00175 -0.00182 -0.00003 -0.00018 -0.00002 -0.00018 -0.00003 0.00003 0.00005 0.00011 0.00008 0.00016 0.00000 0.00009 -0.00007 -0.00002 -0.00014 -0.00008 -0.00003 0.00002 -0.00011 -0.00006 -0.00008 -0.00006 -0.00012 0.00030 0.00032 0.00026 0.00007 0.00010 0.00008 0.00003 0.00007 0.00005 0.00004 0.00008 0.00006 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00010 0.00003 0.00002 0.00007 -0.00001 0.00007 -0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00007 -0.00001 0.00003 0.00007 -0.00007 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00009 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00006 -0.00003 0.00010 0.00001 0.00148 0.00152 0.00147 0.00096 0.00099 0.00094 -0.00017 0.00027 0.00036 0.00080 0.00006 0.00006 0.00007 0.00008 -0.00015 -0.00003 -0.00009 0.00004 -0.00103 -0.00119 -0.00100 -0.00115 -0.00106 -0.00121 -0.00006 0.00002 -0.00001 0.00007 -0.00019 -0.00010 -0.00004 0.00005 0.00019 0.00017 0.00004 0.00002 0.00003 0.00001 -0.00007 -0.00008 -0.00003 -0.00004 -0.00001 -0.00002 -0.00082 -0.00088 -0.00083 -0.00125 -0.00131 -0.00127 -0.00030 -0.00022 -0.00030 -0.00027 -0.00019 -0.00027 -0.00021 -0.00014 -0.00021 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00009 -0.00011 -0.00005 0.00019 -0.00001 -0.00011 0.00009 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00004 0.00000 -0.00003 0.00000 0.00019 -0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00004 0.00001 -0.00017 0.00005 0.00004 0.00016 0.00008 -0.00001 -0.00003 -0.00011 0.00003 -0.00006 0.00010 -0.00008 -0.00009 0.00000 -0.00006 -0.00006 -0.00003 0.00011 0.00018 -0.00021 0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00005 0.00005 0.00011 0.00002 -0.00013 0.00001 -0.00004 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00007 -0.00012 -0.00010 -0.00001 0.00015 -0.00001 0.00164 0.00169 0.00158 0.00068 0.00073 0.00062 0.00030 0.00036 0.00127 0.00132 -0.00013 -0.00001 0.00001 0.00013 -0.00030 -0.00017 0.00002 0.00015 -0.00259 -0.00282 -0.00251 -0.00274 -0.00281 -0.00304 -0.00008 -0.00016 -0.00003 -0.00011 -0.00022 -0.00007 0.00001 0.00016 0.00027 0.00034 0.00004 0.00011 -0.00004 -0.00001 -0.00020 -0.00017 -0.00006 -0.00001 -0.00013 -0.00008 -0.00089 -0.00094 -0.00095 -0.00095 -0.00099 -0.00101 -0.00023 -0.00012 -0.00021 -0.00024 -0.00013 -0.00022 -0.00017 -0.00006 -0.00015 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 3.57148 2.39928 2.73675 2.61831 1.93159 2.90491 2.90362 2.84356 2.07436 2.89659 2.07201 2.06725 2.06928 2.68396 2.67736 2.66814 2.07309 2.67242 2.07276 2.90624 2.89390 2.08938 2.09200 2.67528 2.07122 2.67188 2.07137 2.07123 2.07423 2.07760 2.12271 2.07573 2.07978 2.09418 1.98191 2.14254 2.00283 2.00382 2.08703 2.08423 2.00040 2.01626 2.04136 2.07048 2.05237 2.03927 2.06481 2.00164 2.07861 2.12315 2.08090 2.09892 2.07147 2.11278 2.10296 2.08418 2.09603 2.13806 2.13398 2.01100 1.92377 1.94844 1.89075 1.92666 1.90138 1.87120 2.09906 2.09086 2.09327 2.09536 2.09363 2.09420 2.08917 2.09745 2.09656 1.91183 1.85814 1.84270 1.94883 1.96887 1.92706 1.33888 2.56416 -1.16757 -1.91055 -0.68527 1.86619 -0.06340 3.06082 -3.09692 0.02731 -2.41318 0.08777 0.05241 2.55335 -0.03541 2.50058 -2.61489 -0.07890 1.14579 -2.03093 2.39214 -0.78458 -1.31184 1.79462 2.47140 -0.03368 -0.06661 -2.57168 3.10405 -0.04410 -0.00327 3.13176 -3.10495 0.03147 0.00147 3.13789 0.00190 3.14107 -3.13297 0.00620 0.00172 3.14057 -3.13467 0.00418 -0.59430 -2.74217 1.48455 2.56462 0.41674 -1.63971 3.05982 1.00593 -1.17638 -1.06282 -3.11671 0.98416 0.98745 -1.06644 3.03443 0.00130 3.14062 -3.13786 0.00146 -0.00311 3.14075 3.14123 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.008781 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189124e-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 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 15 10 5 10 20 5 6 7 16 6 17 18 19 8 9 12 21 13 22 11 15 23 24 14 25 14 26 27 28 29 1.8899 1.2697 1.4483 1.3855 1.0222 1.5373 1.5365 1.5047 1.0977 1.5328 1.0965 1.0939 1.095 1.4203 1.4168 1.4119 1.097 1.4142 1.0969 1.5378 1.5314 1.1057 1.107 1.4157 1.096 1.4139 1.0961 1.096 1.0976 1.0994 -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 = 0.0|-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 10 5 5 6 6 7 3 3 3 4 6 4 4 5 5 18 4 4 8 7 7 12 7 7 13 2 2 3 10 10 10 15 15 23 8 8 14 9 9 14 12 12 13 1 1 1 11 11 28 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 20 20 7 16 7 16 16 4 6 17 17 17 18 19 18 19 19 8 9 9 12 21 21 13 22 22 3 11 11 15 23 24 23 24 24 14 25 25 14 26 26 13 27 27 11 28 29 28 29 29 121.6321 118.9282 119.1603 119.9785 113.5501 122.7591 114.7554 114.8167 119.5761 119.4211 114.6087 115.5276 116.9668 118.6297 117.5955 116.8452 118.3068 114.6789 119.0851 121.6594 119.2258 120.2601 118.6837 121.0551 120.4904 119.4179 120.091 122.4959 122.2671 115.2292 110.2232 111.6396 108.3343 110.3867 108.9431 107.2091 120.2675 119.7969 119.9355 120.0561 119.9541 119.9896 119.6997 120.1753 120.1249 109.5356 106.471 105.5844 111.6605 112.7992 110.4132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 20 20 20 5 5 20 20 7 7 16 16 7 7 16 16 5 5 6 6 16 16 3 3 17 17 4 4 9 9 4 4 8 8 7 7 21 21 7 7 22 22 2 2 2 3 3 3 10 10 10 23 23 23 24 24 24 8 8 25 25 9 9 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 4 6 17 4 6 17 2 11 2 11 3 17 3 17 18 19 18 19 8 9 8 9 8 9 18 19 18 19 12 21 12 21 13 22 13 22 14 25 14 25 14 26 14 26 15 23 24 15 23 24 1 28 29 1 28 29 1 28 29 13 27 13 27 12 27 12 76.6184 146.8185 -66.9872 -109.5054 -39.3053 106.8891 -3.6503 175.3515 -177.5127 1.4891 -138.2574 5.0295 3.002 146.2889 -2.0113 143.2827 -149.8236 -4.5297 65.7973 -116.2024 137.2035 -44.7962 -75.002 102.9983 141.6056 -1.9201 -3.8147 -147.3403 177.8616 -2.5229 -0.188 179.4274 -177.9161 1.784 0.0815 179.7816 0.1117 179.9708 -179.4945 0.3645 0.102 179.9423 -179.596 0.2442 -33.9997 -157.0612 85.1133 146.9959 23.9345 -93.8911 175.3282 57.6425 -67.3896 -60.8812 -178.5669 56.4011 56.5868 -61.0989 173.869 0.0729 179.9423 -179.786 0.0834 -0.1793 179.9512 179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.58749999999992 AuxInfo=1/0/N:14,12,13,8,9,11,15,6,7,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,15.1/rA:29ClO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4s5;s4;s7;s7;s2s3;s10;s8;s9;s12s13;s1s11;s4;s5;s6;s6;s3;s8;s9;s11;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665666 0.000000 5.259329 2.338685 0.000000 7.368310 3.338631 2.578767 0.000000 6.615639 2.843977 1.448042 1.537151 0.000000 7.754650 4.231508 2.573550 1.536103 1.533367 0.000000 8.398589 3.947809 3.841079 1.504618 2.634254 2.668891 0.000000 8.176029 3.554854 4.262370 2.521542 3.284591 3.841156 1.420326 0.000000 9.770857 5.361076 5.023189 2.551704 3.700729 3.217955 1.416759 2.447047 0.000000 4.200384 1.277636 1.387859 3.312186 2.478061 3.787412 4.333150 4.331226 5.680886 0.000000 2.794145 2.473939 2.466416 4.707992 3.836213 4.990889 5.831803 5.830306 7.162130 1.538784 0.000000 9.373708 4.772327 5.649050 3.823508 4.614236 5.048826 2.456140 1.411867 2.823383 5.666623 7.146913 0.000000 10.795022 6.237329 6.245506 3.846887 4.921605 4.595533 2.457937 2.827678 1.414256 6.756734 8.271527 2.446576 0.000000 10.620255 5.996353 6.511061 4.345574 5.297273 5.359863 2.841633 2.452152 2.449946 6.754036 8.268150 1.415749 1.413823 0.000000 1.891267 2.789977 3.780234 5.672599 4.998837 6.241750 6.588333 6.295034 7.982274 2.521662 1.529889 7.483407 8.951366 8.735983 0.000000 6.918196 3.257464 2.699641 1.097657 2.216440 2.231490 2.203331 2.983569 3.220941 3.195759 4.424989 4.285324 4.457498 4.888250 5.282221 0.000000 7.013114 3.034521 2.151344 2.240406 1.096570 2.253288 2.781939 3.170234 3.783046 2.915288 4.298865 4.343872 4.811169 5.046366 5.359576 3.104660 0.000000 8.710178 5.045663 3.459578 2.272923 2.249870 1.093937 2.890158 4.120562 3.031688 4.684916 5.922622 5.131785 4.309295 5.213727 7.184953 3.150384 2.524698 0.000000 7.657477 4.708327 2.776787 2.262190 2.266777 1.094859 3.560410 4.749831 4.039314 4.039204 4.988900 5.992113 5.449305 6.287807 6.318246 2.505557 3.156775 1.843233 0.000000 5.254747 3.240706 1.022438 3.275453 2.137438 2.833018 4.646843 5.216948 5.704527 2.086630 2.580948 6.602489 6.996548 7.384647 4.073249 3.346269 2.832180 3.671839 2.705608 0.000000 7.194291 2.587447 3.774249 2.701346 3.123207 4.054425 2.171607 1.096999 3.434343 3.538936 4.980998 2.189654 3.924539 3.452541 5.304123 2.978172 3.025748 4.528220 4.890602 4.785987 0.000000 10.132731 5.944527 5.188629 2.765489 3.877946 2.961279 2.176483 3.440009 1.096858 6.050842 7.459814 3.920230 2.181252 3.444045 8.424586 3.397749 4.104342 2.614515 3.604444 5.703663 4.336262 0.000000 2.957319 3.227912 2.708000 4.831562 4.115856 4.989636 6.109656 6.301062 7.365616 2.184035 1.106687 7.666516 8.565473 8.699724 2.172695 4.383149 4.793985 5.988431 4.751109 2.545963 5.549371 7.533593 0.000000 2.941328 3.153946 2.788394 5.281646 4.147883 5.319777 6.411432 6.443797 7.702977 2.177015 1.107210 7.744076 8.821445 8.842809 2.168332 5.174811 4.443782 6.140893 5.325286 2.662423 5.619951 7.960224 1.777970 0.000000 9.442780 4.972973 6.226755 4.695777 5.339813 5.970323 3.447486 2.175429 3.919438 6.026161 7.433286 1.096058 3.440194 2.180442 7.567452 5.074520 4.991036 6.104915 6.912849 7.221267 2.522341 5.016285 8.049371 8.029355 0.000000 11.835380 7.306217 7.167234 4.728548 5.806687 5.279177 3.449119 3.923810 2.179294 7.769625 9.276184 3.440970 1.096134 2.179398 10.005735 5.329871 5.702302 4.844734 6.061256 7.852234 5.020651 2.511066 9.523474 9.806696 4.347374 0.000000 11.549905 6.937404 7.574269 5.441535 6.365764 6.432517 3.937666 3.445204 3.443770 7.764271 9.269635 2.183077 2.180842 1.096033 9.660483 5.962804 6.051249 6.225893 7.362938 8.458895 4.360443 4.350429 9.736236 9.839415 2.513696 2.512003 0.000000 2.436794 2.738247 4.137317 5.952596 5.202364 6.589291 6.685365 6.202478 8.098031 2.811144 2.197464 7.281237 8.952851 8.597551 1.097500 5.710970 5.345192 7.444757 6.827497 4.559049 5.151559 8.644397 3.103562 2.535171 7.238683 10.030196 9.460580 0.000000 2.433984 2.844783 4.097682 5.572958 5.194964 6.340416 6.415746 6.075871 7.796608 2.832205 2.200259 7.221442 8.721191 8.472416 1.098074 5.015851 5.661889 7.336331 6.399790 4.501772 5.096970 8.270058 2.535804 3.102162 7.284380 9.773520 9.375825 1.799438 0.000000 1.3727243 0.1783823 0.1610490 -9.95403 -9.92966 -9.92033 -9.91842 -9.91238 -9.90313 -9.90208 -9.90185 -9.90062 -9.89435 -9.16405 -6.98971 -6.97624 -6.97604 -0.95434 -0.86496 -0.79404 -0.77409 -0.76371 -0.69895 -0.67519 -0.66840 -0.60425 -0.57173 -0.55703 -0.53914 -0.53694 -0.51362 -0.48255 -0.46861 -0.44728 -0.44431 -0.42490 -0.40108 -0.39308 -0.38446 -0.37461 -0.36765 -0.36369 -0.35866 -0.34639 -0.33716 -0.32649 -0.32195 -0.30210 -0.29842 -0.27988 -0.27607 -0.25482 -0.25075 -0.22801 -0.22117 -0.21390 -0.21305 -0.03956 -0.03555 -0.03325 -0.02370 0.03638 0.07675 0.08124 0.08530 0.08891 0.09395 0.10679 0.11364 0.11447 0.13077 0.13788 0.14728 0.15159 0.15286 0.16091 0.17098 0.18591 0.19143 0.20014 0.21180 0.21695 0.22204 0.23401 0.24296 0.24509 0.25943 0.26624 0.27076 0.27530 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22405 0.97394 1.01223 1.08089 0.92747 1.78241 1.80248 1.80264 0.22934 0.22784 0.22792 0.65964 0.91420 0.91557 0.58624 0.98560 0.98163 1.13253 0.85919 0.97208 0.86860 1.25179 1.08665 1.03369 0.39700 0.27777 0.39360 1.15916 0.83113 0.82373 0.72047 0.96624 0.97480 1.17476 0.13526 0.12341 0.48455 1.17424 0.81417 0.73545 0.54137 0.89689 0.86263 0.89390 0.08571 0.06984 0.15649 1.17423 0.81436 0.73638 0.48631 0.76793 0.93833 0.92225 -0.00819 0.11512 0.17381 1.17422 0.81434 0.72797 0.64621 0.91884 0.85225 0.91122 0.22580 0.10947 0.20801 1.17439 0.81397 0.75633 0.42003 0.90237 0.90577 0.77921 -0.18461 -0.18245 0.18058 1.17439 0.81401 0.75220 0.57683 0.95369 0.90140 0.75632 0.18374 0.07600 0.21979 1.17439 0.81403 0.75056 0.56575 0.91408 0.92477 0.77181 0.05591 0.21872 0.25168 1.17458 0.81415 0.79079 0.26207 0.89970 0.83749 0.72817 0.05599 0.02794 0.15891 1.17424 0.81420 0.72357 0.64388 0.86562 0.88787 0.93655 0.12641 0.12386 0.20041 1.17442 0.81414 0.75525 0.52498 0.91335 0.92637 0.76318 -0.04925 0.16393 0.24489 1.17442 0.81415 0.75541 0.51684 0.93279 0.90522 0.76575 0.13400 -0.00632 0.23229 1.17442 0.81418 0.75541 0.53035 0.92779 0.90719 0.76622 0.08375 0.04689 0.23340 1.17446 0.81412 0.73496 0.76990 0.67833 0.91737 0.98499 0.07099 0.12851 0.28708 0.51210 0.22590 0.51394 0.20376 0.51131 0.24949 0.51189 0.24895 0.49512 0.19868 0.50968 0.19682 0.51629 0.24780 0.50694 0.24470 0.50564 0.23928 0.51604 0.25750 0.51639 0.26029 0.51613 0.25727 0.50915 0.20523 0.50981 0.21182 -1.2848 -3.7966 0.2525 4.0160 -108.2285 -87.8152 -97.0762 -8.5257 1.2821 1.3114 -10.5219 9.8914 0.6304 -8.5257 1.2821 1.3114 -327.1991 -22.5327 11.8529 -52.6298 -38.5235 24.9849 -31.8984 -6.9112 6.7455 -4.3019 -8053.3386 -962.4557 -203.9642 -380.7515 233.1169 -192.6702 15.8754 128.8534 -7.3434 -1320.6890 -1285.8886 -209.3820 37.3186 30.2511 -42.2170 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 0 209.58749999999992 AuxInfo=1/0/N:14,12,13,8,9,11,15,6,7,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,15.1/rA:29ClO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4s5;s4;s7;s7;s2s3;s10;s8;s9;s12s13;s1s11;s4;s5;s6;s6;s3;s8;s9;s11;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681274 0.000000 5.234745 2.328463 0.000000 7.288175 3.352072 2.580391 0.000000 6.594923 2.832733 1.448254 1.537273 0.000000 7.689356 4.231391 2.574461 1.536479 1.532803 0.000000 8.337091 3.957316 3.841768 1.504736 2.634222 2.669657 0.000000 8.142768 3.559897 4.257480 2.521778 3.277156 3.837170 1.420320 0.000000 9.698831 5.370669 5.028002 2.551350 3.707395 3.224480 1.416776 2.447358 0.000000 4.200092 1.269701 1.385451 3.324937 2.474180 3.792419 4.340248 4.331241 5.689790 0.000000 2.802241 2.462084 2.469947 4.728927 3.836400 5.006115 5.843568 5.830623 7.176971 1.537820 0.000000 9.350681 4.775133 5.645364 3.823593 4.609360 5.046378 2.455986 1.411900 2.823611 5.665060 7.143539 0.000000 10.735063 6.244736 6.249292 3.846511 4.926925 4.600680 2.457735 2.827887 1.414202 6.762796 8.281124 2.446783 0.000000 10.582077 6.000752 6.511100 4.345219 5.297642 5.361045 2.841210 2.452075 2.449887 6.755561 8.269724 1.415709 1.413884 0.000000 1.889903 2.862663 3.704049 5.515024 4.940352 6.095256 6.483338 6.260572 7.858451 2.517593 1.531410 7.477288 8.860466 8.696549 0.000000 6.791059 3.291405 2.703224 1.097696 2.217339 2.231188 2.203564 2.991146 3.213495 3.223447 4.465454 4.290077 4.451542 4.887166 5.036073 0.000000 7.044628 3.004080 2.149920 2.240130 1.096456 2.252989 2.781244 3.156219 3.794078 2.896616 4.278279 4.334325 4.820373 5.046814 5.405616 3.105229 0.000000 8.667623 5.038126 3.460041 2.273368 2.249582 1.093944 2.891278 4.114065 3.043927 4.683783 5.928953 5.127620 4.319109 5.216149 7.079866 3.149978 2.524858 0.000000 7.559263 4.716003 2.779673 2.262423 2.267237 1.095018 3.560846 4.748428 4.041700 4.051927 5.017981 5.991246 5.451279 6.288208 6.105234 2.504719 3.157458 1.842848 0.000000 5.221240 3.230494 1.022162 3.268702 2.138781 2.828587 4.642848 5.209764 5.704937 2.084310 2.587625 6.597476 6.997428 7.382948 3.965379 3.334452 2.840562 3.671685 2.697605 0.000000 7.176981 2.590328 3.764310 2.701891 3.109244 4.046927 2.171753 1.097030 3.434676 3.534651 4.975498 2.189742 3.924779 3.452528 5.306738 2.992103 2.999892 4.516393 4.887821 4.774754 0.000000 10.043985 5.955384 5.196338 2.764742 3.888756 2.972544 2.176446 3.440197 1.096855 6.062704 7.480532 3.920455 2.181398 3.444136 8.262885 3.385329 4.122136 2.637278 3.608519 5.706154 4.336430 0.000000 2.990823 3.335195 2.589239 4.909886 4.033459 4.935969 6.202474 6.418195 7.446647 2.200334 1.105679 7.789174 8.658535 8.811139 2.178863 4.576569 4.645126 5.885210 4.713452 2.296195 5.676927 7.595038 0.000000 2.928998 2.939093 2.997864 5.405521 4.291626 5.560335 6.440789 6.347221 7.771278 2.159032 1.107027 7.604549 8.829762 8.760031 2.161347 5.315437 4.498918 6.368470 5.653726 3.039390 5.461923 8.103061 1.781097 0.000000 9.440206 4.972893 6.220742 4.696025 5.332279 5.966129 3.447393 2.175490 3.919649 6.021032 7.423388 1.096040 3.440349 2.180408 7.609595 5.082007 4.976368 6.097704 6.911303 7.214910 2.522501 5.016492 8.182795 7.816046 0.000000 11.768393 7.314042 7.173002 4.728202 5.814639 5.286665 3.449018 3.924009 2.179322 7.776973 9.288028 3.441087 1.096124 2.179417 9.901243 5.321460 5.716099 4.859127 6.064327 7.855253 5.020882 2.511442 9.609594 9.841567 4.347402 0.000000 11.518613 6.940678 7.574300 5.441188 6.366303 6.433847 3.937258 3.445127 3.443670 7.764692 9.268843 2.182991 2.180807 1.096047 9.638673 5.961580 6.052014 6.228593 7.363417 8.457815 4.360434 4.350515 9.851865 9.728920 2.513585 2.511867 0.000000 2.439834 2.635048 4.117449 5.715042 5.176696 6.469163 6.464042 6.004463 7.872726 2.763866 2.188798 7.099334 8.738358 8.402875 1.097616 5.319408 5.470208 7.396733 6.648166 4.577576 4.967099 8.410177 3.101455 2.525030 7.083222 9.811983 9.275844 0.000000 2.428345 3.148444 3.892306 5.330391 5.040351 6.012782 6.315326 6.170776 7.640506 2.860103 2.204259 7.388471 8.656247 8.548540 1.099412 4.658340 5.669221 7.059009 5.930029 4.166769 5.292558 8.005585 2.535075 3.098624 7.575603 9.669654 9.497196 1.804232 0.000000 1.3497622 0.1793848 0.1630328 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= 174 174 174 174 174 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 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 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= 7503 NPrTT= 37484 LenC2= 6556 LenP2D= 21516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1054.55219671853 -1054.45499964382 0.097197074711 -1054.69288006121 -0.237880417387 -1054.74867540988 -0.055795348673 -1054.82051923975 -0.071843829873 -1054.82304938809 -0.002530148337 -1054.82341366026 -0.000364272167 -1054.82344858620 -0.000034925948 -1054.82338541893 0.000063167276 -1054.82338480943 0.000000609496 -1054.82338575787 -0.000000948433 -1054.82338578500 -0.000000027129 -1054.82338582729 -0.000000042294 -1054.82338583107 -0.000000003785 -1054.82338583130 -0.000000000227 -1054.82338583132 -0.000000000018 -1054.82338583 16 1.050481598421e+03 -4.445403711995e+03 1.356201789657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05491050e-01 -1.49368132e+00 9.93281356e-02 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 7 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 0.000021692 -0.000028091 -0.000007249 0.004275105 -0.008475209 -0.000491570 0.000391502 0.002427135 -0.000096685 0.000013784 -0.000006925 -0.000008336 -0.000118092 0.000021978 0.000037452 -0.000015073 -0.000021222 -0.000009484 -0.000020163 0.000019733 0.000006305 0.000006259 0.000025679 -0.000025348 0.000001885 -0.000017935 0.000030769 -0.004033122 0.005528980 0.000513268 -0.000607332 0.000444019 0.000082164 -0.000001800 -0.000011104 -0.000000191 0.000004335 -0.000006367 0.000001861 -0.000005343 -0.000007539 0.000001570 -0.000025316 0.000106877 -0.000039015 0.000016853 0.000020255 0.000018069 0.000035779 0.000010654 -0.000025549 0.000012150 -0.000004253 0.000002537 -0.000000387 -0.000010778 -0.000012565 0.000158447 0.000033588 -0.000053567 0.000009577 0.000002938 0.000005081 -0.000005219 -0.000007677 -0.000001778 -0.000058150 -0.000040359 0.000001330 -0.000033431 0.000050082 0.000061270 0.000002176 -0.000005123 -0.000000637 0.000000696 -0.000005273 0.000003303 -0.000003555 -0.000004270 0.000001972 -0.000012652 -0.000023625 -0.000019459 -0.000010605 -0.000016166 0.000024481 0.008475209 0.001287231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.82360424053 -1054.82363599642 -0.000031755891 -1054.82363587595 0.000000120472 -1054.82363609689 -0.000000220942 -1054.82363614432 -0.000000047431 -1054.82363614927 -0.000000004941 -1054.82363614933 -0.000000000063 -1054.82363614935 -0.000000000023 -1054.82363614935 0.000000000001 -1054.82363615 9 1.050512981907e+03 -4.447208168197e+03 1.357059237466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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-0.40754 -0.33338 0.16125 0.15083 -0.02738 -0.05843 -0.91956 -0.02983 0.31071 0.23154 0.27410 0.24808 -0.26477 -0.42147 -0.09236 -0.35218 0.02934 -0.66615 -0.04541 0.17163 0.02431 -0.24140 -0.11899 -0.06897 -0.08413 0.11251 -0.06984 0.02317 0.17240 0.24336 0.23505 0.41745 -0.51121 0.28866 -0.01912 -0.11229 0.07924 0.33720 -0.15977 -0.19716 -1.37559 -0.77393 -0.13501 0.58249 0.14278 -0.46558 -0.26162 0.36386 0.13733 0.76659 0.55962 -0.41671 0.81440 1.27578 0.65728 1.59595 0.51058 -0.50775 -0.07786 -0.13037 -0.27377 -0.35938 0.13280 0.12424 -0.12369 0.03999 -0.16454 -0.19872 -0.01125 0.06859 -0.05972 -0.00596 -0.06120 -0.03776 -0.15246 0.02713 0.01270 -0.00145 0.05517 -0.00545 0.00822 -0.00329 0.00078 0.02157 -0.03161 -0.01066 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97395 1.01225 1.08143 0.92663 1.78183 1.80277 1.80290 0.22936 0.22785 0.22786 0.65272 0.91769 0.91925 0.57073 0.99037 0.98764 1.13251 0.85920 0.97172 0.86199 1.25312 1.09544 1.03038 0.39641 0.27809 0.38729 1.15917 0.83112 0.82563 0.71682 0.96529 0.97606 1.17236 0.14279 0.12255 0.48485 1.17424 0.81417 0.73538 0.54053 0.89847 0.86001 0.89468 0.08845 0.06596 0.15962 1.17423 0.81436 0.73645 0.48580 0.76892 0.93874 0.92117 -0.00985 0.11629 0.17012 1.17422 0.81434 0.72788 0.64644 0.92094 0.85312 0.90833 0.22955 0.10970 0.20467 1.17439 0.81397 0.75619 0.42055 0.90187 0.89898 0.78657 -0.18331 -0.16096 0.15804 1.17439 0.81400 0.75217 0.57752 0.95345 0.89310 0.76482 0.18230 0.08472 0.21288 1.17439 0.81403 0.75057 0.56571 0.91430 0.91661 0.77981 0.05528 0.22091 0.24997 1.17457 0.81415 0.79098 0.25863 0.90350 0.83884 0.73055 0.05398 0.02928 0.15643 1.17424 0.81420 0.72507 0.64334 0.86731 0.89616 0.92450 0.12633 0.13682 0.18484 1.17442 0.81414 0.75528 0.52494 0.91345 0.91728 0.77221 -0.04918 0.16807 0.24056 1.17442 0.81415 0.75542 0.51692 0.93279 0.89747 0.77350 0.13280 0.00641 0.22053 1.17442 0.81418 0.75542 0.53040 0.92820 0.89929 0.77368 0.08527 0.05746 0.22115 1.17445 0.81415 0.73460 0.76718 0.67692 0.93959 0.96590 0.07398 0.17051 0.24526 0.51215 0.22641 0.51368 0.20378 0.51124 0.24910 0.51187 0.24886 0.49474 0.20086 0.50966 0.19660 0.51627 0.24764 0.51052 0.25887 0.50456 0.23333 0.51602 0.25727 0.51637 0.26020 0.51611 0.25721 0.50758 0.19453 0.51074 0.22247 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 N 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 -0.073094 -0.266161 -0.396644 -0.231497 -0.116231 -0.589200 0.433698 -0.409351 -0.441569 0.249102 -0.492814 -0.231167 -0.224400 -0.239474 -0.562554 0.261445 0.282542 0.239656 0.239265 0.304397 0.293740 0.236087 0.230616 0.262109 0.226706 0.223430 0.226679 0.297893 0.266791 0.00000 -5.19326274e-01 -1.51323668e+00 -6.12394087e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3200 -3.8463 -0.1557 4.0694 -107.7898 -88.5346 -96.9098 -8.8126 0.9568 1.3366 -10.0451 9.2101 0.8350 -8.8126 0.9568 1.3366 -321.0985 -24.6519 9.0325 -53.1501 -39.4383 23.2656 -33.0550 -7.4381 5.3249 -7.2034 -7920.9189 -940.8278 -242.6144 -370.6250 271.5675 -181.1490 10.7682 142.5708 -19.7432 -1314.1938 -1277.0640 -212.1284 39.1122 29.4146 -41.3020 0 -1054.8236361 3.127E-9 2.542E-5 -7.4682927,6.8475191,0.6207736,-6.551933,0.7113359,0.9936966 C01 [X(C12H14Cl1N1O1)] -0.5193263 -1.5132367 -0.0612394 @ 0.000014706 0.000012887 -0.000007946 0.000045492 -0.000047483 0.000010515 -0.000009844 -0.000105197 -0.000028680 -0.000029988 -0.000010503 0.000028588 0.000022148 0.000016183 -0.000000441 0.000019241 -0.000016378 0.000000269 0.000016290 0.000018252 -0.000012669 0.000000802 -0.000019059 -0.000008495 -0.000010341 -0.000002919 0.000001889 -0.000082642 0.000142870 0.000006421 0.000049578 0.000003044 -0.000019284 -0.000006027 0.000002144 0.000001381 0.000001683 -0.000011001 -0.000000063 0.000001568 -0.000000859 0.000005739 -0.000038160 -0.000035803 0.000000779 0.000002591 0.000002675 -0.000002212 -0.000003985 0.000016938 -0.000007010 0.000007534 0.000002333 0.000009778 0.000000769 0.000001882 -0.000000165 -0.000004701 -0.000000570 0.000002701 -0.000004450 0.000002143 0.000009207 0.000002444 -0.000004041 0.000004569 -0.000009621 0.000012713 0.000003983 0.000005844 0.000004231 -0.000000407 -0.000002303 -0.000003125 0.000001711 -0.000000532 -0.000004632 0.000005393 -0.000001537 -0.000004761 0.000002571 0.000004507 0.000016456 0.000001750 0.000008934 0.000011580 -0.000009873 209.58749999999992 AuxInfo=1/0/N:14,12,13,8,9,11,15,6,7,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,15.1/rA:29ClO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4s5;s4;s7;s7;s2s3;s10;s8;s9;s12s13;s1s11;s4;s5;s6;s6;s3;s8;s9;s11;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000285523 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.58749999999992 0 1 AuxInfo=1/0/N:14,12,13,8,9,11,15,6,7,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,15.1/rA:29ClO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4s5;s4;s7;s7;s2s3;s10;s8;s9;s12s13;s1s11;s4;s5;s6;s6;s3;s8;s9;s11;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17644.inp" -scrdir="/scratch/" chk=000285523-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 000285523 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 14 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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| 0.000165 0.000041 0.029406 0.010151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.046038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.8122939977 186 428 186 59 59 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 0 209.58749999999992 AuxInfo=1/0/N:14,12,13,8,9,11,15,6,7,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,15.1/rA:29ClO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4s5;s4;s7;s7;s2s3;s10;s8;s9;s12s13;s1s11;s4;s5;s6;s6;s3;s8;s9;s11;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681274 0.000000 5.234746 2.328463 0.000000 7.288175 3.352072 2.580391 0.000000 6.594923 2.832733 1.448254 1.537272 0.000000 7.689356 4.231391 2.574461 1.536479 1.532802 0.000000 8.337091 3.957316 3.841768 1.504735 2.634222 2.669657 0.000000 8.142767 3.559896 4.257480 2.521777 3.277156 3.837170 1.420321 0.000000 9.698831 5.370669 5.028003 2.551350 3.707395 3.224480 1.416775 2.447358 0.000000 4.200092 1.269701 1.385451 3.324938 2.474180 3.792420 4.340249 4.331240 5.689791 0.000000 2.802242 2.462084 2.469947 4.728927 3.836400 5.006116 5.843568 5.830622 7.176971 1.537820 0.000000 9.350680 4.775132 5.645364 3.823593 4.609360 5.046378 2.455986 1.411901 2.823612 5.665061 7.143539 0.000000 10.735063 6.244736 6.249292 3.846511 4.926925 4.600679 2.457735 2.827888 1.414202 6.762797 8.281124 2.446783 0.000000 10.582076 6.000752 6.511101 4.345219 5.297643 5.361045 2.841210 2.452076 2.449887 6.755561 8.269724 1.415709 1.413884 0.000000 1.889902 2.862664 3.704049 5.515024 4.940352 6.095257 6.483339 6.260571 7.858451 2.517593 1.531410 7.477288 8.860466 8.696549 0.000000 6.791059 3.291404 2.703223 1.097696 2.217339 2.231189 2.203564 2.991146 3.213495 3.223447 4.465454 4.290077 4.451542 4.887166 5.036073 0.000000 7.044628 3.004079 2.149921 2.240129 1.096456 2.252989 2.781244 3.156218 3.794078 2.896616 4.278279 4.334324 4.820373 5.046814 5.405616 3.105229 0.000000 8.667624 5.038125 3.460041 2.273368 2.249582 1.093943 2.891278 4.114065 3.043927 4.683783 5.928952 5.127619 4.319108 5.216149 7.079866 3.149979 2.524858 0.000000 7.559264 4.716003 2.779673 2.262424 2.267236 1.095018 3.560846 4.748428 4.041700 4.051928 5.017981 5.991246 5.451279 6.288208 6.105234 2.504720 3.157458 1.842848 0.000000 5.221240 3.230495 1.022162 3.268703 2.138782 2.828588 4.642849 5.209764 5.704938 2.084310 2.587625 6.597477 6.997429 7.382949 3.965379 3.334453 2.840562 3.671686 2.697606 0.000000 7.176980 2.590327 3.764310 2.701891 3.109244 4.046927 2.171754 1.097030 3.434676 3.534651 4.975497 2.189742 3.924779 3.452528 5.306737 2.992102 2.999892 4.516393 4.887821 4.774755 0.000000 10.043986 5.955385 5.196339 2.764743 3.888757 2.972544 2.176446 3.440198 1.096855 6.062705 7.480532 3.920455 2.181398 3.444136 8.262885 3.385330 4.122136 2.637277 3.608519 5.706155 4.336431 0.000000 2.990823 3.335195 2.589238 4.909886 4.033459 4.935969 6.202475 6.418194 7.446647 2.200334 1.105678 7.789174 8.658535 8.811139 2.178862 4.576569 4.645126 5.885211 4.713453 2.296195 5.676926 7.595039 0.000000 2.928998 2.939093 2.997865 5.405521 4.291626 5.560336 6.440790 6.347221 7.771278 2.159032 1.107027 7.604549 8.829762 8.760031 2.161347 5.315437 4.498918 6.368470 5.653726 3.039390 5.461923 8.103061 1.781097 0.000000 9.440205 4.972893 6.220742 4.696025 5.332279 5.966129 3.447393 2.175490 3.919649 6.021032 7.423388 1.096040 3.440350 2.180408 7.609595 5.082007 4.976368 6.097704 6.911303 7.214910 2.522501 5.016492 8.182795 7.816046 0.000000 11.768393 7.314041 7.173002 4.728201 5.814639 5.286665 3.449017 3.924010 2.179322 7.776973 9.288028 3.441087 1.096124 2.179417 9.901243 5.321460 5.716099 4.859127 6.064328 7.855253 5.020882 2.511442 9.609595 9.841567 4.347402 0.000000 11.518613 6.940678 7.574300 5.441187 6.366303 6.433847 3.937257 3.445127 3.443669 7.764692 9.268843 2.182990 2.180807 1.096047 9.638673 5.961579 6.052014 6.228592 7.363416 8.457815 4.360434 4.350515 9.851865 9.728920 2.513585 2.511866 0.000000 2.439833 2.635049 4.117450 5.715043 5.176697 6.469164 6.464043 6.004463 7.872727 2.763867 2.188799 7.099334 8.738359 8.402876 1.097616 5.319409 5.470209 7.396733 6.648167 4.577577 4.967100 8.410178 3.101455 2.525030 7.083222 9.811983 9.275844 0.000000 2.428345 3.148445 3.892306 5.330391 5.040351 6.012783 6.315327 6.170776 7.640506 2.860103 2.204259 7.388472 8.656248 8.548541 1.099411 4.658339 5.669222 7.059009 5.930029 4.166769 5.292557 8.005586 2.535075 3.098623 7.575603 9.669654 9.497196 1.804232 0.000000 C12H14ClNO 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 0 209.58749999999992 AuxInfo=1/0/N:14,12,13,8,9,11,15,6,7,4,5,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,15.1/rA:29ClO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4s5;s4;s7;s7;s2s3;s10;s8;s9;s12s13;s1s11;s4;s5;s6;s6;s3;s8;s9;s11;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3497620 0.1793848 0.1630328 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= 7503 NPrTT= 37484 LenC2= 6556 LenP2D= 21516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1054.55357310190 -1054.47356536064 0.080007741256 -1054.70030150365 -0.226736143008 -1054.71897987615 -0.018678372499 -1054.81951449577 -0.100534619626 -1054.82314084046 -0.003626344682 -1054.82353170132 -0.000390860863 -1054.82356022723 -0.000028525910 -1054.82358706450 -0.000026837266 -1054.82358445620 0.000002608297 -1054.82358766754 -0.000003211337 -1054.82358765790 0.000000009639 -1054.82358773184 -0.000000073946 -1054.82358773682 -0.000000004980 -1054.82358773708 -0.000000000256 -1054.82358773710 -0.000000000023 -1054.82358773710 0.000000000000 -1054.82358774 17 1.050513165268e+03 -4.447208455353e+03 1.357059408350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510303. 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= 17391 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= 8.33D-15 1.11D-09 XBig12= 2.66D+02 7.13D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 8.90D+01 2.10D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 3.10D-01 7.58D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 1.53D-04 1.50D-03. 60 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 2.49D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.87D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 6.87D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.69D-15 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.636 -5.769 143.701 -3.202 -9.720 82.506 310.417 -8.889 285.088 -8.433 -30.426 135.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.800S 2018-04-27T16:39:29.000+02:00 -100.68620 -18.74452 -14.04364 -10.01427 -9.95917 -9.95439 -9.92907 -9.92079 -9.91895 -9.91264 -9.90337 -9.90231 -9.90209 -9.90084 -9.89463 -9.16493 -6.99062 -6.97710 -6.97689 -0.95792 -0.86591 -0.79454 -0.77482 -0.76403 -0.69931 -0.67549 -0.66866 -0.60363 -0.57222 -0.55850 -0.54060 -0.53729 -0.51422 -0.48260 -0.46894 -0.45084 -0.43819 -0.42472 -0.40143 -0.39468 -0.38865 -0.37573 -0.36823 -0.36462 -0.35451 -0.34686 -0.33868 -0.32715 -0.32220 -0.30236 -0.29879 -0.28051 -0.27653 -0.25537 -0.25160 -0.22873 -0.22143 -0.21425 -0.21284 -0.04210 -0.03587 -0.03357 -0.01991 0.03688 0.07687 0.08309 0.08778 0.08926 0.09300 0.10715 0.11381 0.11490 0.13116 0.13718 0.14615 0.14773 0.15032 0.15955 0.16917 0.18313 0.19020 0.20007 0.20254 0.21715 0.22390 0.23573 0.24336 0.24731 0.25797 0.26519 0.27092 0.27579 0.27859 0.28649 0.29607 0.29999 0.30519 0.32710 0.33498 0.34351 0.35179 0.36073 0.36482 0.37193 0.37461 0.38493 0.39442 0.40509 0.40622 0.41171 0.41475 0.42067 0.42580 0.43881 0.44817 0.46188 0.46852 0.49098 0.50033 0.50551 0.51570 0.54082 0.55588 0.59069 0.60539 0.61726 0.63152 0.63580 0.66538 0.66653 0.69828 0.70998 0.71605 0.73637 0.74304 0.77992 0.80401 0.82410 0.83505 0.85741 0.87855 0.90984 0.91247 0.92661 0.94029 0.94109 0.98352 0.99111 1.00693 1.02758 1.04377 1.07013 1.07546 1.09305 1.12316 1.13462 1.15000 1.18272 1.20276 1.24831 1.28491 1.32191 1.36589 1.38848 1.47993 1.50275 1.69459 5.90464 5.90835 5.92534 8.67835 22.31060 22.40176 22.49111 22.52483 22.55426 22.56249 22.59646 22.62120 22.62802 22.67492 22.69038 22.78475 31.48741 41.55258 217.55563 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 N 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 -0.073108 -0.266204 -0.396710 -0.231439 -0.116137 -0.589192 0.433694 -0.409279 -0.441645 0.249155 -0.492802 -0.231206 -0.224359 -0.239496 -0.562569 0.261417 0.282488 0.239641 0.239255 0.304401 0.293725 0.236110 0.230618 0.262113 0.226732 0.223421 0.226682 0.297903 0.266793 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 Cl O N C C C C C C C C C C C C -0.073108 -0.266204 -0.092309 0.029978 0.166351 -0.110296 0.433694 -0.115554 -0.205535 0.249155 -0.000071 -0.004474 -0.000939 -0.012814 0.002127 0.00000 5.90906919e-01 1.48802181e+00 -2.82112233e-03 2.00636122e+02 -5.76905574e+00 1.43700622e+02 -3.20200002e+00 -9.72008219e+00 8.25057323e+01 -10.3666 -5.9614 -5.5385 0.0003 0.0018 0.0021 21.0460 36.0069 37.1279 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 20.8475 35.9767 37.1188 43.7909 61.7741 86.6173 125.9740 150.1293 189.2425 237.9822 287.4422 321.9467 354.4670 399.2677 406.1421 475.0990 480.5062 546.9805 568.9602 614.1058 616.8190 635.3239 708.9491 728.0811 747.9575 778.7688 787.0092 828.4349 863.6988 892.7885 903.4970 930.7585 959.8042 985.5797 988.3297 988.9743 998.9690 1006.6019 1027.9318 1058.7714 1071.6463 1072.7229 1085.1325 1093.7423 1117.2172 1151.4906 1171.4004 1187.8410 1195.4393 1231.7590 1244.8048 1251.9344 1284.5074 1313.1096 1319.5356 1334.1061 1375.6344 1398.6607 1434.5446 1449.1659 1459.6017 1460.7944 1467.2571 1490.2083 1587.6778 1607.7985 1615.6839 2998.2256 3057.3678 3075.2219 3094.7604 3101.4134 3111.5240 3117.3355 3123.0224 3133.6621 3144.2462 3160.3789 3163.7359 3200.5686 3533.1128 6.1189 2.6366 5.5322 4.5999 3.9727 4.2719 4.0147 4.9414 4.2047 8.8426 4.7690 4.4227 3.9752 3.3506 2.8809 2.8374 3.1018 1.3063 3.2050 3.9091 4.0882 6.5984 2.0255 3.0487 2.6268 1.7944 1.3888 1.8177 1.2691 3.9553 3.1649 1.3668 2.2213 1.4683 2.0780 2.4882 3.4691 1.4453 2.0787 2.1788 1.1740 1.5035 1.4758 1.7754 1.2078 2.1440 1.0553 1.1218 2.0446 1.5377 1.4599 1.3255 1.2318 1.4638 1.3354 1.5366 7.3464 1.7893 2.2037 1.0907 1.5251 1.1034 1.8545 2.5895 6.1401 6.6532 6.0247 1.0597 1.1011 1.0582 1.0659 1.0791 1.0894 1.0849 1.0880 1.0926 1.0966 1.1016 1.1108 1.1154 1.0777 0.0016 0.0020 0.0045 0.0052 0.0089 0.0189 0.0375 0.0656 0.0887 0.2951 0.2322 0.2701 0.2943 0.3147 0.2800 0.3773 0.4220 0.2303 0.6113 0.8686 0.9164 1.5692 0.5998 0.9522 0.8658 0.6412 0.5068 0.7350 0.5578 1.8575 1.5222 0.6976 1.2056 0.8403 1.1959 1.4338 2.0397 0.8628 1.2941 1.4390 0.7944 1.0193 1.0239 1.2513 0.8882 1.6749 0.8531 0.9326 1.7216 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