Gaussian 09 GINC-KIMIK2023 CBGUSER 000238889 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.99506099999985 0 1 AuxInfo=1/0/N:17,18,12,13,11,15,10,9,16,14,8,2,1,6,7,4,5,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:33ClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s9;s4;s5;s1s10;s11;s2s14s15;s12;s13;s8;s10;s11;s12;s12;s13;s13;s6;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24443.inp" -scrdir="/scratch/" chk=000238889.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 000238889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 4 5 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 17 17 17 18 18 18 14 16 4 5 7 8 12 13 8 26 9 19 10 11 14 20 15 21 17 22 23 18 24 25 16 16 27 28 29 30 31 32 33 1.7139 1.7138 1.6533 1.6516 1.4772 1.8964 1.4545 1.456 1.4221 0.9861 1.4946 1.1125 1.4029 1.4059 1.3963 1.095 1.3957 1.0919 1.516 1.1103 1.1059 1.5166 1.1083 1.1092 1.3998 1.3985 1.0911 1.0956 1.1039 1.0989 1.0955 1.0987 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 7 3 3 8 3 3 3 6 6 9 8 8 10 9 9 14 9 9 15 4 4 4 17 17 22 5 5 5 18 18 24 1 1 10 11 11 16 2 2 14 12 12 12 28 28 29 13 13 13 31 31 32 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 7 8 7 8 8 12 13 26 6 9 19 9 19 19 10 11 11 14 20 20 15 21 21 17 22 23 22 23 23 18 24 25 24 25 25 10 16 16 16 27 27 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 98.3162 118.8201 95.8896 115.0482 106.2314 119.0963 116.787 116.2618 110.4934 96.3891 108.5997 112.576 114.4648 110.1474 113.4837 120.3788 119.5438 120.0757 119.2819 120.2772 120.4268 120.379 119.9791 119.6334 111.5225 100.4704 109.9612 112.0204 113.0402 109.1104 110.394 110.6403 100.7606 112.6177 112.1206 109.7048 119.5726 119.9048 120.5225 119.4117 120.5172 120.0711 120.0405 119.6436 120.3156 111.3729 112.7115 111.4808 107.197 107.6513 106.1127 111.3888 111.1607 112.4114 108.0103 107.305 106.2971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 4 7 8 4 4 4 5 5 5 7 7 7 3 3 3 3 3 3 26 26 26 3 3 6 6 19 19 8 8 11 11 8 8 10 10 9 9 20 20 9 9 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 10 10 11 11 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 12 12 12 13 13 13 6 9 19 6 9 19 6 9 19 17 22 23 18 24 25 3 9 19 10 11 10 11 10 11 14 20 14 20 15 21 15 21 1 16 1 16 16 27 16 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 15 2 15 2 14 2 14 79.2831 -45.3832 -173.3154 -153.7685 -26.4626 107.5721 -170.465 71.0212 -55.51 -70.0096 171.4766 44.9454 61.7995 -56.7142 176.7546 73.581 -167.5541 -52.6353 -82.54 42.8039 158.8017 -172.6635 -58.8631 70.4279 86.5647 -92.9614 -19.8214 160.6525 -147.4301 33.0439 179.1416 -2.2189 -1.3348 177.3046 -179.5485 1.5154 0.9239 -178.0121 -179.3251 0.7281 2.0375 -177.9092 0.1096 -179.8602 179.0493 -0.9205 168.3017 -71.169 48.0415 56.5727 177.102 -63.6875 -67.1914 53.3379 172.5484 -165.7412 -45.232 73.7888 70.044 -169.4468 -50.426 -54.2636 66.2456 -174.7335 0.1462 -179.6441 -179.9072 0.3024 179.4871 -0.7217 -0.543 179.2482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55035 LenC2= 9783 LenP2D= 30073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00284 0.00384 0.00413 0.00499 0.00562 0.00779 0.00838 0.01530 0.01667 0.02055 0.02089 0.02100 0.02108 0.02120 0.02130 0.02158 0.02253 0.04414 0.05170 0.05368 0.05531 0.05589 0.05656 0.05762 0.05817 0.05871 0.06465 0.07203 0.08024 0.08565 0.11640 0.12020 0.12850 0.13469 0.13738 0.14136 0.15519 0.15784 0.15832 0.15970 0.15991 0.16003 0.16007 0.16028 0.16241 0.16837 0.17860 0.19262 0.19965 0.21051 0.22320 0.22687 0.23108 0.23548 0.24604 0.24852 0.24992 0.25168 0.25547 0.27381 0.29692 0.31173 0.31855 0.32534 0.32721 0.32764 0.32917 0.33056 0.33308 0.33704 0.33827 0.33923 0.34202 0.34260 0.34297 0.34422 0.34607 0.34685 0.35700 0.36679 0.38892 0.39448 0.41747 0.42040 0.42296 0.44424 0.45343 0.45747 0.46011 0.48517 0.50820 0.65890 RFO step: Lambda=-3.64703658D-08. 1 2 3 0.00138476 0.00000104 0.00000000 0.00000056 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.42146 3.41850 3.24650 3.28460 3.03777 3.61073 2.82613 2.83113 2.76487 1.88322 2.86358 2.07778 2.68023 2.67293 2.65799 2.07258 2.66443 2.06945 2.89397 2.08313 2.09133 2.89004 2.09085 2.08516 2.66980 2.66379 2.06657 2.09083 2.08566 2.08499 2.09125 2.08554 2.08685 1.76890 2.09563 1.79164 1.97904 1.89838 1.91312 2.09662 2.07352 1.90007 1.83032 1.96862 1.87818 1.98975 1.84297 1.94448 2.10167 2.09663 2.08419 2.09371 2.10498 2.08407 2.10317 2.09648 2.08353 1.94850 1.79598 1.89863 1.95394 1.95817 1.90103 1.92674 1.89965 1.81464 1.95349 1.95409 1.90964 2.06956 2.11262 2.10098 2.09162 2.10889 2.08268 2.11877 2.07175 2.09267 1.91383 1.94043 1.93093 1.89566 1.89071 1.89117 1.91522 1.93339 1.93726 1.88975 1.89352 1.89357 1.10673 -1.08785 3.06885 -2.57913 -0.30907 1.82418 3.02938 0.85435 -1.29742 -1.38948 2.71868 0.56691 0.78323 -1.39180 2.73961 1.35667 -2.82809 -0.81360 -1.74345 0.40711 2.44112 -0.96871 1.19289 -2.95006 0.93769 -2.24428 -1.14732 1.95389 3.05218 -0.12979 3.09609 -0.07702 -0.00541 3.10466 -3.09768 0.03995 0.00394 3.14158 3.13693 0.00195 0.02648 -3.10851 0.00102 3.14088 -3.13664 0.00322 3.07948 -1.10717 0.99507 1.07644 -3.11021 -1.00797 -1.06722 1.02932 3.13156 -3.08912 -1.00349 1.10131 1.07515 -3.12241 -1.01761 -1.07643 1.00920 3.11400 0.00878 -3.13177 -3.13958 0.00305 3.13808 -0.00453 -0.00181 3.13877 -0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00006 -0.00005 -0.00002 -0.00011 -0.00007 -0.00010 -0.00001 -0.00008 -0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00005 0.00004 -0.00001 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00018 0.00012 -0.00005 0.00002 0.00012 -0.00002 0.00007 0.00019 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00013 -0.00014 0.00008 0.00001 -0.00009 0.00010 0.00008 -0.00018 0.00002 -0.00003 0.00001 -0.00008 0.00010 0.00003 0.00000 -0.00005 0.00002 -0.00014 0.00001 0.00010 0.00009 0.00003 -0.00009 0.00003 0.00002 -0.00005 0.00004 0.00004 -0.00008 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00010 0.00001 0.00007 0.00016 -0.00016 -0.00006 -0.00001 0.00004 0.00005 -0.00123 -0.00117 -0.00117 -0.00090 -0.00088 -0.00081 0.00031 0.00027 0.00046 0.00013 0.00009 0.00027 0.00021 0.00017 0.00036 0.00011 0.00013 0.00022 -0.00016 -0.00012 -0.00018 0.00048 0.00054 0.00045 0.00031 0.00039 0.00025 0.00034 0.00018 0.00027 0.00017 0.00023 0.00008 0.00014 -0.00019 -0.00020 -0.00010 -0.00011 0.00002 0.00000 -0.00005 -0.00006 0.00004 -0.00006 0.00005 -0.00005 -0.00028 -0.00039 -0.00028 -0.00035 -0.00046 -0.00036 -0.00034 -0.00045 -0.00035 0.00094 0.00093 0.00084 0.00096 0.00094 0.00086 0.00099 0.00097 0.00088 -0.00006 -0.00008 -0.00004 -0.00006 0.00002 0.00004 0.00012 0.00014 -0.00005 -0.00002 0.00005 0.00009 -0.00001 0.00006 -0.00001 0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00005 -0.00001 -0.00001 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0.00019 -0.00013 -0.00016 -0.00001 -0.00004 -0.00007 0.00008 0.00069 0.00067 0.00069 0.00045 0.00053 0.00045 0.00064 0.00069 0.00070 0.00049 0.00072 0.00050 0.00073 0.00034 0.00057 0.00014 0.00015 -0.00009 -0.00008 -0.00010 -0.00022 0.00013 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00010 -0.00009 0.00002 0.00003 -0.00058 -0.00064 -0.00060 -0.00052 -0.00058 -0.00054 -0.00060 -0.00066 -0.00062 0.00132 0.00122 0.00112 0.00136 0.00126 0.00116 0.00130 0.00121 0.00111 -0.00008 0.00003 -0.00010 0.00001 0.00013 0.00003 0.00012 0.00002 3.42135 3.41842 3.24653 3.28458 3.03768 3.61069 2.82611 2.83108 2.76491 1.88322 2.86359 2.07777 2.68016 2.67297 2.65804 2.07258 2.66437 2.06946 2.89400 2.08312 2.09132 2.89005 2.09085 2.08515 2.66977 2.66383 2.06657 2.09085 2.08566 2.08498 2.09124 2.08556 2.08684 1.76868 2.09579 1.79159 1.97905 1.89858 1.91302 2.09663 2.07357 1.90006 1.83027 1.96868 1.87809 1.98978 1.84313 1.94438 2.10167 2.09668 2.08414 2.09379 2.10512 2.08386 2.10319 2.09645 2.08354 1.94843 1.79596 1.89863 1.95396 1.95821 1.90106 1.92665 1.89960 1.81466 1.95364 1.95412 1.90958 2.06958 2.11265 2.10094 2.09165 2.10894 2.08260 2.11879 2.07174 2.09265 1.91391 1.94045 1.93092 1.89556 1.89070 1.89121 1.91538 1.93318 1.93730 1.88969 1.89357 1.89358 1.10504 -1.08948 3.06728 -2.58075 -0.31064 1.82264 3.02945 0.85439 -1.29723 -1.38961 2.71852 0.56690 0.78319 -1.39187 2.73969 1.35736 -2.82743 -0.81291 -1.74300 0.40764 2.44157 -0.96807 1.19358 -2.94936 0.93818 -2.24356 -1.14682 1.95463 3.05252 -0.12922 3.09623 -0.07687 -0.00550 3.10458 -3.09778 0.03973 0.00407 3.14158 3.13694 0.00196 0.02647 -3.10850 0.00092 3.14080 -3.13662 0.00325 3.07890 -1.10781 0.99447 1.07592 -3.11079 -1.00851 -1.06782 1.02866 3.13094 -3.08780 -1.00227 1.10243 1.07651 -3.12115 -1.01645 -1.07512 1.01041 3.11511 0.00870 -3.13174 -3.13968 0.00306 3.13821 -0.00450 -0.00169 3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.005182 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 4 5 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 17 17 17 18 18 18 14 16 4 5 7 8 12 13 8 26 9 19 10 11 14 20 15 21 17 22 23 18 24 25 16 16 27 28 29 30 31 32 33 1.8106 1.809 1.718 1.7381 1.6075 1.9107 1.4955 1.4982 1.4631 0.9966 1.5153 1.0995 1.4183 1.4145 1.4065 1.0968 1.41 1.0951 1.5314 1.1023 1.1067 1.5293 1.1064 1.1034 1.4128 1.4096 1.0936 1.1064 1.1037 1.1033 1.1066 1.1036 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 4 4 4 5 5 7 3 3 8 3 3 3 6 6 9 8 8 10 9 9 14 9 9 15 4 4 4 17 17 22 5 5 5 18 18 24 1 1 10 11 11 16 2 2 14 12 12 12 28 28 29 13 13 13 31 31 32 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 7 8 7 8 8 12 13 26 6 9 19 9 19 19 10 11 11 14 20 20 15 21 21 17 22 23 22 23 23 18 24 25 24 25 25 10 16 16 16 27 27 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 101.3505 120.0707 102.6534 113.3904 108.7692 109.6138 120.1273 118.8039 108.8658 104.8699 112.7938 107.6118 114.0041 105.5943 111.4103 120.4166 120.1278 119.4156 119.9609 120.6063 119.4085 120.503 120.1192 119.3774 111.641 102.9019 108.7832 111.9525 112.1949 108.9211 110.3943 108.842 103.9714 111.927 111.9612 109.4143 118.5772 121.0441 120.3776 119.8411 120.8302 119.3286 121.3965 118.7026 119.901 109.6544 111.1787 110.6343 108.6131 108.3299 108.3561 109.7339 110.7748 110.997 108.2747 108.4906 108.4935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 8 4 7 8 4 4 4 5 5 5 7 7 7 3 3 3 3 3 3 26 26 26 3 3 6 6 19 19 8 8 11 11 8 8 10 10 9 9 20 20 9 9 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 10 10 11 11 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 12 12 12 13 13 13 6 9 19 6 9 19 6 9 19 17 22 23 18 24 25 3 9 19 10 11 10 11 10 11 14 20 14 20 15 21 15 21 1 16 1 16 16 27 16 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 15 2 15 2 14 2 63.4111 -62.3293 175.8322 -147.7731 -17.7087 104.5176 173.571 48.9509 -74.3366 -79.6111 155.7688 32.4813 44.8758 -79.7442 156.9683 77.7314 -162.0376 -46.6156 -99.8924 23.3255 139.8658 -55.5028 68.3476 -169.0259 53.7256 -128.5877 -65.7369 111.9498 174.8769 -7.4365 177.3929 -4.413 -0.3101 177.8839 -177.4838 2.2892 0.226 179.9991 179.733 0.1115 1.5173 -178.1042 0.0584 179.9593 -179.7163 0.1846 176.4413 -63.4362 57.0135 61.6755 -178.202 -57.7523 -61.147 58.9755 179.4252 -176.9935 -57.4957 63.1005 61.6015 -178.9008 -58.3046 -61.6746 57.8231 178.4193 0.5031 -179.4373 -179.8848 0.1748 179.7987 -0.2593 -0.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.99506099999985 AuxInfo=1/0/N:17,18,12,13,11,15,10,9,16,14,8,2,1,6,7,4,5,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:33ClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s9;s4;s5;s1s10;s11;s2s14s15;s12;s13;s8;s10;s11;s12;s12;s13;s13;s6;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112276 0.000000 5.970442 6.859554 0.000000 6.568729 6.698446 1.653325 0.000000 7.483648 8.432597 1.651554 2.500196 0.000000 5.279112 6.723354 2.493798 3.772811 3.051450 0.000000 5.535476 6.844757 1.477224 2.696365 2.641150 3.103048 0.000000 5.203961 6.001739 1.896389 2.640686 2.841621 1.422149 2.915990 0.000000 3.992708 4.507309 2.763700 3.108289 4.123038 2.452902 3.350025 1.494569 0.000000 2.692412 4.002466 3.510604 4.173110 4.957879 2.827278 3.541569 2.514455 1.402882 0.000000 4.504400 3.989095 3.571099 3.223486 4.878216 3.724249 4.298237 2.506521 1.405944 2.433442 0.000000 7.467780 7.482152 2.648885 1.454502 3.171453 5.058109 3.182212 4.046820 4.412298 5.318076 4.413454 0.000000 7.973704 9.358389 2.641092 3.826079 1.455955 3.472264 2.983395 3.800131 5.083807 5.636127 6.054355 4.288236 0.000000 1.713864 2.701629 4.703477 5.087512 6.238995 4.210128 4.604047 3.789583 2.415349 1.396303 2.790547 6.095792 6.964016 0.000000 4.001840 2.695165 4.752159 4.347707 6.178669 4.864122 5.208892 3.793002 2.430935 2.814914 1.395717 5.327138 7.307650 2.427278 0.000000 2.699840 1.713828 5.220459 5.162923 6.761748 5.052534 5.336940 4.287972 2.793510 2.427886 2.412656 6.103283 7.700281 1.399845 1.398497 0.000000 6.944456 6.985513 3.253446 2.455966 4.184441 5.606868 3.134183 4.673715 4.663382 5.238455 4.678068 1.516010 5.064223 5.779863 5.277332 5.801168 0.000000 7.769798 9.444675 3.322644 4.733408 2.441045 2.939651 3.660675 3.780955 5.113441 5.506042 6.259046 5.501629 1.516573 6.889336 7.506634 7.774136 6.239254 0.000000 6.067728 6.514339 2.540468 2.839446 3.003482 2.085709 3.823886 1.112538 2.190129 3.405279 2.714377 4.274403 4.114804 4.561383 4.082162 4.831348 5.172685 4.080569 0.000000 2.849869 4.868775 3.533394 4.577574 4.842355 2.493253 3.310102 2.732817 2.171636 1.094969 3.427233 5.679675 5.243111 2.167305 3.909434 3.421437 5.588677 4.942172 3.734655 0.000000 5.596127 4.850773 3.638676 2.910056 4.693674 4.075494 4.639514 2.711924 2.168663 3.422030 1.091900 4.079162 6.013312 3.882291 2.155767 3.402045 4.628011 6.334394 2.523339 4.328253 0.000000 8.063199 7.670577 3.504879 1.983769 3.905219 5.746927 4.225961 4.585623 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1.791459 1.789534 0.000000 9.640982 11.214710 4.587093 6.023942 3.443760 4.542824 4.693869 5.147798 6.627432 7.230587 7.624228 6.532222 2.169437 8.633334 8.970116 9.417142 7.204681 1.106644 5.123900 6.773490 7.493304 7.385419 5.876985 2.546799 2.546172 4.692405 9.789330 7.827963 6.601263 7.968351 0.000000 9.454861 10.540859 4.108871 5.290043 2.728925 4.139588 4.820305 4.401081 5.911073 6.810552 6.660729 5.929884 2.180410 8.181452 8.062406 8.735518 6.930218 1.103620 4.028381 6.607952 6.322114 6.590364 5.305170 3.111814 2.536197 4.635962 8.756602 7.597738 6.577334 7.644313 1.791252 0.000000 8.179726 9.553380 3.450392 5.012864 2.777273 2.792686 3.739491 3.520165 4.985001 5.668517 5.950178 5.879510 2.183736 7.050740 7.284221 7.760416 6.608036 1.104314 3.534338 5.342059 5.849019 6.695828 5.489140 2.543945 3.111964 3.090411 8.098738 7.426005 6.070594 7.178521 1.794251 1.791829 0.000000 0.5303764 0.1547531 0.1434731 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= 222 223 223 224 224 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55035 LenC2= 9642 LenP2D= 29290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.20D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1988.64724571331 -1988.56988802993 0.077357683384 -1988.96510354208 -0.395215512154 -1988.99176873151 -0.026665189421 -1989.16834263066 -0.176573899153 -1989.19573994332 -0.027397312657 -1989.19832451410 -0.002584570789 -1989.19899027707 -0.000665762965 -1989.19901516200 -0.000024884936 -1989.19901777947 -0.000002617466 -1989.19924219732 -0.000224417847 -1989.19924226242 -0.000000065098 -1989.19924234443 -0.000000082014 -1989.19924266933 -0.000000324904 -1989.19924267628 -0.000000006946 -1989.19924267746 -0.000000001184 -1989.19924267763 -0.000000000164 -1989.19924267759 0.000000000035 -1989.19924267759 0.000000000005 -1989.19924268 19 1.983688204473e+03 -8.355465822450e+03 2.554923636502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99441188e-01 -1.08727783e-01 1.15186890e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017232154 0.030209011 -0.033638031 0.046582684 -0.009316738 -0.009204126 0.023073693 -0.008161359 0.113086872 0.013529081 -0.016892624 0.011047661 -0.024052273 -0.003574285 0.012850803 0.000260850 0.033982024 0.000399640 0.009891212 0.025746233 -0.122720212 -0.004038216 -0.009508233 -0.002816485 0.001507901 -0.000076034 0.007211283 -0.006610014 0.004202021 -0.001261506 -0.002366013 -0.004600784 0.007002785 0.001574810 -0.022459457 0.010925264 -0.025574354 0.000245500 0.002462275 -0.015046020 -0.015049391 0.018977549 -0.000548690 -0.005894726 0.004563210 -0.025490878 0.001277275 0.008201866 0.003344060 0.001646184 -0.013723954 0.001004280 0.011936952 -0.002522538 0.000428098 -0.009250344 -0.006663579 0.000671636 -0.000672701 0.000352379 -0.001283695 -0.000607296 0.001285582 -0.004730914 -0.002399356 -0.007328329 -0.001168487 -0.000489751 -0.000961533 0.000066587 0.000581963 0.001477057 -0.000846697 0.005768778 -0.005206845 0.001428183 0.004794107 0.001590360 0.001835732 -0.000908763 0.000329712 -0.002428702 -0.007084638 -0.000679161 -0.002104970 0.000758773 0.002137920 0.003401373 -0.001334981 0.003574675 -0.007459602 0.001828595 -0.002747423 -0.001689715 -0.001886396 0.003373766 -0.000393094 -0.002809559 -0.001376938 0.122720212 0.020208018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1989.24706008153 -1989.24707906341 -0.000018981886 -1989.24707747203 0.000001591381 -1989.24707929967 -0.000001827632 -1989.24707932797 -0.000000028309 -1989.24707933700 -0.000000009025 -1989.24707933773 -0.000000000726 -1989.24707933779 -0.000000000060 -1989.24707933780 -0.000000000011 -1989.24707934 9 1.982107363751e+03 -8.227996938511e+03 2.491992455152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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0.16801 0.05858 0.22863 1.58027 -0.19528 -1.36692 -1.22149 0.42022 0.48456 0.34210 -0.19538 0.12446 0.08166 -0.30005 -0.07249 -0.00518 -0.21140 0.00742 -0.13219 0.01181 0.00250 0.00069 0.00119 0.00913 0.00047 0.00248 -0.08557 -0.01638 -0.00662 -0.01601 0.07819 -0.07875 -0.00564 0.00643 -0.02167 0.00175 -0.12423 -0.06941 0.00426 -0.00939 0.00697 0.00518 -0.00346 0.00888 -0.01736 -0.00315 -0.00138 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22400 0.97488 1.00982 1.09339 0.92241 1.80066 1.80247 1.78415 0.22724 0.22768 0.22875 0.89946 0.91612 0.68710 0.89558 0.96708 0.60230 0.74384 1.22400 0.97481 1.00998 1.09301 0.92129 1.78194 1.80169 1.80367 0.22890 0.22775 0.22698 0.65898 0.90610 0.93817 0.55864 0.95297 0.94747 0.74232 1.22719 0.95552 1.02495 1.05177 0.30599 1.82823 1.82815 1.83175 0.16582 0.16587 0.16451 0.54073 0.53856 0.58761 0.30687 0.28205 0.19938 1.13244 0.85936 0.93893 0.95652 1.19821 0.96060 1.23765 0.47091 0.27195 0.48801 1.13246 0.85937 0.93997 0.95462 0.97686 1.20886 1.20341 0.28827 0.46147 0.48673 1.13239 0.85942 0.94919 0.91781 1.32764 1.01399 1.08393 0.52335 0.29970 0.29398 1.13270 0.85911 0.95845 1.02172 1.18780 1.12996 0.99608 0.50590 0.47937 0.37775 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0.47526 0.15386 0.51035 0.22756 0.50662 0.28192 0.50663 0.23891 0.50810 0.25807 0.50654 0.28286 0.50883 0.26471 0.50655 0.24578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.006931 -0.000221 1.252723 -0.514578 -0.512018 -0.401395 -0.648855 -0.662726 0.653702 -0.308306 -0.457000 -0.242850 -0.253023 -0.088243 -0.187643 -0.110060 -0.648731 -0.643942 0.302962 0.299508 0.244203 0.229803 0.223577 0.242568 0.220035 0.370872 0.262095 0.211462 0.254461 0.233827 0.210605 0.226455 0.247665 0.00000 -1.14027721e+00 -6.15591890e-01 7.38500010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8983 -1.5647 1.8771 3.7910 -124.6703 -123.5050 -126.8483 2.1177 6.0213 0.7260 0.3376 1.5029 -1.8405 2.1177 6.0213 0.7260 -165.9094 54.6413 34.9210 -41.9638 32.3410 12.3531 2.4514 20.6234 -23.3028 -11.4664 -6926.7682 -1347.2437 -1219.9172 -37.2707 154.9820 104.4148 -188.7750 102.7105 -196.0376 -1401.3873 -1405.2415 -467.8297 -46.6617 60.0103 8.8594 0 -1989.2470793 5.595E-9 1.711E-5 0.2509857,1.117363,-1.3683487,1.5744875,4.4766538,0.539749 C01 [X(C11H15Cl2O4P1)] -1.1402772 -0.6155919 0.7385 @ -0.000003952 -0.000003646 0.000033596 -0.000015791 -0.000003511 0.000016095 -0.000008330 0.000070838 -0.000031891 0.000024379 -0.000034007 0.000005218 -0.000032662 -0.000038263 -0.000007197 -0.000019318 0.000043529 -0.000009229 0.000002652 -0.000018202 0.000015992 0.000017937 -0.000040112 0.000009395 0.000008335 0.000012470 0.000003994 -0.000022747 -0.000001776 0.000045333 0.000031503 -0.000019408 -0.000006430 -0.000008162 0.000012782 0.000010473 0.000000315 0.000016634 -0.000000483 0.000026163 -0.000007584 -0.000010682 -0.000031298 0.000003497 0.000029570 0.000006559 0.000001296 -0.000015090 0.000006878 -0.000001279 -0.000010139 0.000010600 0.000025857 -0.000033372 -0.000006541 -0.000012739 -0.000014451 0.000011966 -0.000005947 -0.000015024 -0.000009255 0.000001379 0.000007664 -0.000006667 0.000008487 0.000004848 -0.000001594 0.000006920 -0.000000466 0.000011930 -0.000003220 -0.000006957 0.000003079 0.000007655 -0.000010729 0.000001398 -0.000007354 -0.000002974 -0.000000173 -0.000002751 0.000005383 0.000010207 -0.000001695 -0.000009335 -0.000002356 -0.000004476 -0.000001714 0.000000099 0.000001098 0.000003551 -0.000002772 -0.000001692 0.000003303 0.000000209 -0.000006971 -0.000002682 -0.000002590 0.000002188 -0.000005572 297.99506099999985 AuxInfo=1/0/N:17,18,12,13,11,15,10,9,16,14,8,2,1,6,7,4,5,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:33ClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s9;s4;s5;s1s10;s11;s2s14s15;s12;s13;s8;s10;s11;s12;s12;s13;s13;s6;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000238889 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15Cl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.99506099999985 0 1 AuxInfo=1/0/N:17,18,12,13,11,15,10,9,16,14,8,2,1,6,7,4,5,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:33ClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s9;s4;s5;s1s10;s11;s2s14s15;s12;s13;s8;s10;s11;s12;s12;s13;s13;s6;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18604.inp" -scrdir="/scratch/" chk=000238889-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 000238889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000068 0.104848 0.029313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.930547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1764.6500748894 234 528 234 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.99506099999985 AuxInfo=1/0/N:17,18,12,13,11,15,10,9,16,14,8,2,1,6,7,4,5,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:33ClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s9;s4;s5;s1s10;s11;s2s14s15;s12;s13;s8;s10;s11;s12;s12;s13;s13;s6;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288939 0.000000 5.733303 7.158809 0.000000 5.716095 6.737245 1.717974 0.000000 7.468718 8.726291 1.738136 2.673562 0.000000 5.706406 6.850368 2.688189 4.075474 3.459088 0.000000 5.330721 7.445854 1.607516 2.881512 2.797086 3.040220 0.000000 5.312932 6.152425 1.910717 2.835557 2.968017 1.463108 2.880456 0.000000 4.102603 4.638070 2.861911 3.153775 4.265965 2.498157 3.566095 1.515341 0.000000 2.773594 4.124021 3.300312 3.573994 4.962394 3.152759 3.398841 2.546394 1.418316 0.000000 4.625819 4.095715 4.010249 3.920011 5.193259 3.529963 4.931613 2.539406 1.414452 2.445994 0.000000 6.583706 7.774325 2.786966 1.495523 3.240989 5.406150 3.557640 4.277229 4.609159 4.830325 5.340569 0.000000 8.290746 9.867930 2.788358 4.016351 1.498169 3.921198 3.131859 3.954899 5.347710 5.895717 6.399166 4.375971 0.000000 1.810556 2.816257 4.624121 4.578355 6.296011 4.440688 4.681931 3.835941 2.445929 1.406549 2.815493 5.714013 7.283367 0.000000 4.121661 2.776470 5.159355 4.857281 6.484142 4.722066 5.893019 3.838112 2.452188 2.826796 1.409958 6.154113 7.700799 2.443061 0.000000 2.812893 1.808991 5.411341 5.139108 6.957075 5.091839 5.790922 4.343933 2.829332 2.446259 2.439864 6.321755 8.085318 1.412798 1.409615 0.000000 6.107709 7.785905 3.446269 2.504216 4.229800 5.986478 3.542145 5.018031 5.139691 4.925622 6.028511 1.531421 5.084604 5.660977 6.644432 6.482576 0.000000 8.869909 10.267212 3.654247 5.055575 2.486016 3.707857 4.034675 4.143724 5.644896 6.349358 6.590872 5.682856 1.529342 7.749760 7.953678 8.460948 6.477008 0.000000 6.226663 6.626845 2.476100 3.134078 2.958330 2.052935 3.749279 1.099516 2.172929 3.461206 2.638246 4.536452 4.044129 4.618125 4.045745 4.854013 5.543840 4.054385 0.000000 2.882074 4.983221 3.014900 3.573104 4.711455 3.101412 2.620101 2.769114 2.190546 1.096764 3.445307 4.668666 5.442679 2.167085 3.923127 3.435019 4.538964 5.992082 3.831384 0.000000 5.720925 4.944781 4.286175 4.187176 5.139305 3.737199 5.441962 2.749059 2.180478 3.441348 1.095105 5.592396 6.374513 3.910574 2.168441 3.428457 6.509820 6.431322 2.386219 4.356424 0.000000 6.963867 7.745254 3.630511 2.046448 4.006836 6.104589 4.571410 4.831726 4.990029 5.306924 5.454765 1.102345 5.254083 6.020412 6.153755 6.414486 2.196045 6.487262 4.934347 5.334488 5.619615 0.000000 7.494100 8.756474 2.921222 2.127715 2.761312 5.562619 3.704037 4.579608 5.220430 5.568220 6.001396 1.106686 3.722580 6.589769 6.962594 7.225889 2.202376 5.101503 4.720208 5.325062 6.124542 1.797525 0.000000 7.829237 9.740147 2.781951 4.136396 2.130582 3.943834 2.522403 4.115543 5.379647 5.663708 6.588039 4.434206 1.106429 7.034749 7.801896 7.995557 4.809206 2.197002 4.480380 5.027819 6.740126 5.439810 3.895075 0.000000 9.158687 10.711386 3.568007 4.467662 2.064049 4.990307 3.959386 4.889619 6.247477 6.809483 7.233921 4.500954 1.103420 8.170520 8.531435 8.945803 5.247417 2.195132 4.875437 6.361784 7.150031 5.307379 3.630495 1.803701 0.000000 5.228698 6.831131 2.739668 4.214861 3.742959 0.996554 2.535990 2.019096 2.758770 2.940888 3.994147 5.442922 4.032466 4.233223 5.027442 5.123947 5.770651 3.990360 2.881312 2.579996 4.418447 6.245883 5.641861 3.775389 5.122280 0.000000 4.979165 2.884444 6.087965 5.667741 7.293161 5.607769 6.930455 4.720259 3.447197 3.920310 2.182738 6.916775 8.557041 3.429936 1.093581 2.166350 7.493384 8.751520 4.738060 5.016548 2.507677 6.779730 7.720616 8.741372 9.351357 6.004759 0.000000 7.022911 8.684988 4.433715 3.454975 4.961991 7.033545 4.493201 6.073588 6.227795 6.014574 7.063480 2.170074 5.704392 6.685427 7.643905 7.473928 1.106420 7.171695 6.535907 5.615303 7.502656 2.546054 2.548557 5.438700 5.675223 6.817410 8.446691 0.000000 5.957209 8.016461 3.158801 2.805493 3.987828 5.580566 2.800826 4.848702 5.108547 4.773296 6.195667 2.187380 4.581555 5.635743 6.883708 6.640199 1.103681 5.973277 5.507383 4.164691 6.733119 3.113520 2.556599 4.099791 4.825550 5.223194 7.823895 1.794935 0.000000 5.303683 6.919686 3.827927 2.746867 4.927172 6.128099 3.885692 5.094086 4.885662 4.485974 5.678771 2.180246 5.887984 4.981766 6.079134 5.767135 1.103331 7.187850 5.694210 4.198447 6.283807 2.534697 3.114442 5.585556 6.176891 5.880559 6.910104 1.791458 1.789534 0.000000 9.640981 11.214710 4.587093 6.023941 3.443759 4.542824 4.693869 5.147798 6.627430 7.230586 7.624227 6.532221 2.169437 8.633333 8.970115 9.417141 7.204681 1.106643 5.123900 6.773489 7.493303 7.385418 5.876984 2.546800 2.546172 4.692405 9.789330 7.827963 6.601262 7.968351 0.000000 9.454860 10.540859 4.108871 5.290043 2.728925 4.139588 4.820304 4.401081 5.911072 6.810552 6.660728 5.929884 2.180409 8.181452 8.062406 8.735517 6.930218 1.103620 4.028381 6.607951 6.322113 6.590364 5.305171 3.111814 2.536198 4.635962 8.756602 7.597738 6.577334 7.644313 1.791251 0.000000 8.179725 9.553380 3.450392 5.012862 2.777272 2.792686 3.739491 3.520165 4.985000 5.668516 5.950178 5.879510 2.183736 7.050739 7.284221 7.760415 6.608035 1.104314 3.534338 5.342058 5.849018 6.695827 5.489140 2.543945 3.111964 3.090411 8.098738 7.426005 6.070594 7.178521 1.794251 1.791829 0.000000 C11H15Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.99506099999985 AuxInfo=1/0/N:17,18,12,13,11,15,10,9,16,14,8,2,1,6,7,4,5,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:33ClClP4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;s3s6;s8;s9;s9;s4;s5;s1s10;s11;s2s14s15;s12;s13;s8;s10;s11;s12;s12;s13;s13;s6;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5303764 0.1547531 0.1434731 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= 11325 NPrTT= 55035 LenC2= 9642 LenP2D= 29290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.20D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1988.70062434653 -1988.37215402506 0.328470321468 -1988.82705872764 -0.454904702579 -1987.62992918312 1.197129544524 -1989.19098147101 -1.561052287896 -1989.22728950445 -0.036308033434 -1989.24499458927 -0.017705084826 -1989.24669050367 -0.001695914399 -1989.24691886877 -0.000228365094 -1989.24694799553 -0.000029126766 -1989.24695007449 -0.000002078955 -1989.24694121859 0.000008855896 -1989.24694024130 0.000000977291 -1989.24694163279 -0.000001391491 -1989.24694165947 -0.000000026676 -1989.24694176165 -0.000000102184 -1989.24694176543 -0.000000003780 -1989.24694176557 -0.000000000137 -1989.24694176558 -0.000000000005 -1989.24694176559 -0.000000000019 -1989.24694177 20 1.982107994060e+03 -8.227997836216e+03 2.491992825501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500013. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.70D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 8.37D+01 1.42D+00. 99 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.11D-01 1.16D-01. 99 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.08D-03 3.92D-03. 74 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.04D-07 3.31D-05. 10 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.72D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.29D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.626 15.532 146.956 -4.638 16.109 150.815 381.946 38.810 239.489 -5.540 54.776 320.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2418S 2018-01-11T01:28:43.000+01:00 -100.71866 -100.71660 -76.49377 -18.79798 -18.79406 -18.79365 -18.74980 -9.99662 -9.99024 -9.98966 -9.96398 -9.95840 -9.94859 -9.94063 -9.93855 -9.93699 -9.89360 -9.89166 -9.19758 -9.19552 -7.02369 -7.02167 -7.00958 -7.00889 -7.00749 -7.00681 -6.46526 -4.68233 -4.68194 -4.67935 -0.97271 -0.95951 -0.93000 -0.87822 -0.84368 -0.78892 -0.78369 -0.71912 -0.69989 -0.69292 -0.68724 -0.64738 -0.59690 -0.58023 -0.57003 -0.55530 -0.52220 -0.49426 -0.47151 -0.46291 -0.45832 -0.44024 -0.42252 -0.42198 -0.41746 -0.41224 -0.40547 -0.39446 -0.38165 -0.37549 -0.37208 -0.36155 -0.34935 -0.34685 -0.34386 -0.33543 -0.32992 -0.31892 -0.30800 -0.30309 -0.29444 -0.29175 -0.29000 -0.27169 -0.26772 -0.26472 -0.25294 -0.24554 -0.24294 -0.23727 -0.22993 -0.07797 -0.06722 -0.05169 -0.04358 -0.00192 0.00551 0.01154 0.03796 0.06241 0.06792 0.08160 0.09090 0.09859 0.10136 0.10641 0.11484 0.11718 0.12425 0.13041 0.14779 0.15177 0.15700 0.16265 0.16645 0.16826 0.17507 0.18285 0.18673 0.19259 0.19702 0.19997 0.22109 0.24060 0.24433 0.25679 0.26103 0.26507 0.27003 0.27460 0.27844 0.28940 0.29559 0.29965 0.30369 0.31483 0.32637 0.33098 0.33660 0.34393 0.34632 0.35663 0.36675 0.36991 0.38169 0.38357 0.39671 0.40559 0.41539 0.42740 0.43391 0.44774 0.45631 0.48335 0.50213 0.50599 0.53641 0.54400 0.56996 0.58662 0.59455 0.61246 0.62236 0.63310 0.64173 0.65199 0.65916 0.67530 0.70240 0.71036 0.71358 0.73003 0.74862 0.76409 0.77687 0.79106 0.81734 0.82925 0.83498 0.84866 0.86426 0.88672 0.89623 0.90732 0.91918 0.92948 0.93774 0.95734 0.96089 0.97862 0.98984 1.00747 1.02084 1.03111 1.06025 1.07783 1.08229 1.08611 1.09243 1.11507 1.13592 1.15022 1.15354 1.16433 1.20394 1.25030 1.25724 1.33183 1.34906 1.42293 1.48069 1.56173 1.62307 1.69631 4.70574 4.75905 4.79466 5.84468 5.84741 5.88141 5.88699 5.90971 5.94580 6.28068 8.73830 8.89871 22.25719 22.47211 22.47919 22.49507 22.54212 22.59221 22.61136 22.61707 22.63371 22.67319 22.75731 41.43841 41.46504 41.47508 41.52590 166.64950 217.63354 217.81196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.006889 -0.000209 1.254316 -0.514789 -0.512231 -0.401415 -0.649313 -0.663106 0.653559 -0.307974 -0.457149 -0.243021 -0.253309 -0.088328 -0.187569 -0.110058 -0.648760 -0.643801 0.302989 0.299380 0.244250 0.229821 0.223603 0.242632 0.220075 0.370831 0.262068 0.211497 0.254411 0.233859 0.210588 0.226441 0.247604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C C C C C C C C -0.006889 -0.000209 1.254316 -0.514789 -0.512231 -0.030583 -0.649313 -0.360117 0.653559 -0.008594 -0.212899 0.210402 0.209397 -0.088328 0.074498 -0.110058 0.051007 0.040831 0.00000 -1.16142152e+00 4.65839600e-02 -9.34837184e-01 2.39626218e+02 1.55316715e+01 1.46955612e+02 -4.63768708e+00 1.61086477e+01 1.50815315e+02 -11.5739 -4.3353 -0.0009 0.0005 0.0014 7.2065 12.6614 20.5659 28.1869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2069 20.4819 28.1460 39.1035 55.5224 57.9346 82.9177 92.1488 110.3552 135.9039 142.8454 156.1442 185.4209 190.4736 205.6499 228.7182 241.2755 254.8404 255.8286 297.7788 345.5597 361.6565 394.1861 407.6471 415.9284 423.9912 430.1438 443.9103 460.4499 498.5965 588.8297 623.8410 656.9559 664.5272 680.3905 706.5608 740.8776 805.7268 809.4783 823.5811 859.1293 862.7944 875.0206 912.9355 948.9043 956.3352 998.6933 1005.0101 1007.8025 1016.4103 1093.7245 1094.4769 1121.5424 1143.2077 1145.0933 1147.2872 1200.9201 1216.9788 1250.2070 1258.3070 1266.9760 1273.0672 1341.8158 1353.0684 1367.4232 1380.4376 1392.3964 1395.1586 1399.4624 1459.1642 1459.4113 1460.3277 1473.7667 1476.8257 1488.0289 1488.8520 1569.9882 1594.8716 2985.0283 2988.5937 3006.0952 3007.5358 3072.2335 3079.8599 3082.4726 3086.9976 3104.0482 3105.5697 3110.0641 3130.9941 3146.0786 3173.8184 3488.1033 6.1343 6.7455 4.2883 3.6575 2.7679 4.6112 3.7137 4.5646 3.9071 7.9484 4.3577 3.4644 11.3882 4.6839 2.4927 1.2790 7.8066 1.6022 5.4995 4.4819 6.5404 4.6234 4.6207 2.7289 6.0684 5.0055 2.1600 2.8646 3.2439 6.5062 5.7036 7.3201 7.1753 5.8300 6.4649 4.2150 3.7488 1.1157 1.1206 1.4916 3.8445 4.1596 3.5864 1.5485 2.1056 2.3993 12.8510 5.1228 2.9547 3.1781 2.1582 2.1665 2.0192 1.6302 1.5110 1.5366 1.6610 1.2794 1.3325 1.1322 1.7961 1.1173 1.2226 1.2134 2.4354 2.6237 1.2322 1.2228 1.6629 2.2652 1.0551 1.1058 1.0710 1.0710 1.0615 1.0589 7.4059 6.5852 1.0360 1.0364 1.0599 1.0625 1.1049 1.1026 1.0978 1.0974 1.1037 1.0868 1.1035 1.0934 1.0898 1.0963 1.0657 0.0004 0.0017 0.0020 0.0033 0.0050 0.0091 0.0150 0.0228 0.0280 0.0865 0.0524 0.0498 0.2307 0.1001 0.0621 0.0394 0.2678 0.0613 0.2121 0.2342 0.4602 0.3563 0.4230 0.2672 0.6185 0.5302 0.2355 0.3326 0.4052 0.9530 1.1651 1.6785 1.8246 1.5169 1.7633 1.2398 1.2124 0.4268 0.4326 0.5961 1.6719 1.8244 1.6179 0.7604 1.1171 1.2929 7.5518 3.0486 1.7681 1.9344 1.5211 1.5290 1.4964 1.2553 1.1673 1.1917 1.4114 1.1164 1.2271 1.0562 1.6987 1.0669 1.2969 1.3089 2.6831 2.9458 1.4076 1.4023 1.9188 2.8417 1.3240 1.3893 1.3706 1.3762 1.3849 1.3829 10.7553 9.8689 5.4389 5.4538 5.6431 5.6624 6.1446 6.1621 6.1459 6.1618 6.2658 6.1756 6.2889 6.3153 6.3551 6.5063 7.6396 1.7111 0.0863 1.2101 0.7865 0.1550 2.6275 0.7122 2.8501 11.5920 0.9853 5.4740 13.2107 0.4254 0.2851 18.7335 6.4422 1.1448 4.7872 18.1076 17.4950 2.4790 5.6203 11.0998 18.5119 12.9414 6.3560 123.1383 14.8050 141.1412 34.5290 9.3087 79.1618 54.4278 9.9686 111.5509 10.5778 11.8546 4.0756 8.9312 32.9753 148.4915 130.8360 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