Gaussian 09 GINC-KIMIK2034 CBGUSER 000265930 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.5923999999998 0 1 AuxInfo=1/0/N:18,19,17,16,15,12,13,8,10,11,9,14,1,7,6,5,3,4,2/E:(1,2)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36ClOOOO1NNC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2;s3s9;s4s9;s8s10;s8s11;s5s6s7;s7;s1s15;s2;s3;s4;s12;s13;s6;s15;s15;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30417.inp" -scrdir="/scratch/" chk=000265930.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 000265930 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 35 16 16 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 15 15 15 16 16 17 17 17 18 18 18 19 19 19 16 9 17 10 18 11 19 14 8 14 22 14 15 25 12 13 10 11 12 13 20 21 16 23 24 26 27 28 29 30 31 32 33 34 35 36 1.7864 1.3874 1.4551 1.3628 1.4533 1.3717 1.4502 1.2155 1.4293 1.4229 1.0219 1.4216 1.4819 1.0158 1.3913 1.4169 1.4095 1.4207 1.412 1.3955 1.0967 1.081 1.532 1.1144 1.1199 1.1042 1.1104 1.0943 1.0912 1.0964 1.0968 1.0928 1.0958 1.0939 1.0932 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 9 10 11 8 8 14 14 14 15 6 6 12 2 2 10 3 3 9 4 4 9 8 8 10 8 8 11 5 5 6 7 7 7 16 16 23 1 1 1 15 15 26 2 2 2 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 19 14 22 22 15 25 25 12 13 13 10 11 11 9 12 12 9 13 13 10 20 20 11 21 21 6 7 7 16 23 24 23 24 24 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.7788 118.8489 118.0742 124.9027 115.6574 118.8999 117.5524 120.3658 115.3795 122.5904 116.0507 121.3494 119.9532 121.5715 118.2341 127.1646 111.9527 120.877 113.523 124.7761 121.6864 119.367 122.091 118.5385 118.483 120.6443 120.8716 124.615 122.0587 113.2952 112.0231 107.9585 108.9784 111.2379 109.6448 106.8326 108.0525 107.9082 108.0928 112.9495 111.2927 108.3839 102.0011 110.569 109.4636 111.9115 111.1397 111.3703 110.3467 109.6317 101.5686 110.8186 112.0113 112.0979 110.2792 110.3233 101.5394 112.1144 110.8713 111.2352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 18 18 10 10 10 19 19 11 11 11 14 14 22 22 8 8 22 22 15 15 25 25 14 14 14 25 25 25 6 6 13 13 6 6 12 12 2 2 11 11 2 2 10 10 3 3 9 9 4 4 9 9 7 7 7 23 23 23 24 24 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 17 17 17 10 10 18 18 18 11 11 19 19 19 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 10 11 28 29 30 9 12 31 32 33 9 13 34 35 36 12 13 12 13 5 7 5 7 5 6 5 6 16 23 24 16 23 24 10 20 10 20 11 21 11 21 3 12 3 12 4 13 4 13 8 20 8 20 8 21 8 21 1 26 27 1 26 27 1 26 27 118.7292 -67.0131 -176.6256 -57.4648 65.5881 1.6247 -177.5083 54.0299 -68.2962 172.9722 -178.4864 2.8833 60.8059 -63.5845 178.3924 4.6716 -176.4354 176.1141 -4.9928 0.1204 178.1188 -171.0667 6.9317 -7.1863 174.7575 -157.1813 24.7624 -76.3423 160.8466 45.1649 75.1314 -47.6797 -163.3615 178.4643 -2.2322 -0.3712 178.9323 -178.8709 1.4877 0.0371 -179.6044 -4.3613 174.7018 -178.8089 0.2543 6.368 -174.9541 -179.2789 -0.601 179.4146 0.0863 0.2196 -179.1088 178.9826 -1.3768 0.4585 -179.9009 -170.9713 -51.6818 70.5003 -50.0385 69.251 -168.5669 67.9054 -172.8051 -50.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 9624 LenP2D= 30403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.42D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00307 0.00326 0.00379 0.00447 0.00600 0.00749 0.00945 0.01013 0.01204 0.01306 0.01520 0.01787 0.01905 0.01932 0.02005 0.02030 0.02041 0.02149 0.02192 0.02516 0.02851 0.04546 0.04942 0.05166 0.05517 0.05807 0.09177 0.09722 0.09975 0.10080 0.10303 0.10569 0.10651 0.12489 0.14188 0.15349 0.15629 0.15836 0.15894 0.15937 0.16004 0.16007 0.16036 0.16068 0.16140 0.16200 0.16353 0.16643 0.17143 0.20228 0.20731 0.22094 0.22336 0.23267 0.23547 0.23644 0.23861 0.24375 0.24722 0.24912 0.25338 0.26321 0.27309 0.29476 0.30492 0.31857 0.32200 0.32523 0.33131 0.33189 0.33537 0.33840 0.33915 0.34050 0.34179 0.34210 0.34343 0.34397 0.34532 0.34777 0.35668 0.36074 0.37139 0.37818 0.38505 0.39409 0.39895 0.41771 0.42148 0.43224 0.43822 0.44098 0.44670 0.45982 0.46417 0.49091 0.49420 0.51966 0.58968 0.65162 0.80413 RFO step: Lambda=-5.13709665D-07. 1 2 3 0.00150514 0.00000323 0.00000000 0.00000169 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A58 A59 A60 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 3.57189 2.66536 2.79615 2.65684 2.79644 2.65781 2.76518 2.39392 2.69382 2.65079 1.93067 2.65201 2.77736 1.92809 2.66692 2.68730 2.68478 2.69560 2.67145 2.66674 2.05976 2.06989 2.90844 2.08624 2.08368 2.07962 2.07644 2.08051 2.09087 2.08543 2.09242 2.08304 2.08012 2.09272 2.09382 2.07855 2.01152 2.03836 2.05214 2.23035 2.00608 2.04636 2.09460 2.11641 2.07026 2.15010 2.03386 2.09919 2.08628 2.13171 2.06430 2.13150 2.02912 2.12096 2.01369 2.16254 2.10690 2.08268 2.11281 2.08768 2.09189 2.09063 2.10065 2.18140 2.12141 1.98036 1.93518 1.90602 1.89693 1.92528 1.90457 1.89519 1.90346 1.84539 1.85479 1.96671 1.94304 1.94390 1.83700 1.92520 1.92737 1.91992 1.92437 1.92813 1.91840 1.93582 1.83220 1.92530 1.91603 1.93412 1.94070 1.94604 1.83435 1.91478 1.91331 1.91302 2.01945 -1.16859 -3.09096 -1.02070 1.11558 1.02412 -2.17756 1.11210 -1.02168 -3.11153 -3.09377 0.05917 1.03829 -1.10472 3.10717 -0.00536 -3.13902 3.10486 -0.02881 0.05888 -3.08843 -3.05071 0.08516 0.04427 -3.09182 -3.02993 0.11716 -1.45090 2.70728 0.64251 1.62507 -0.49994 -2.56470 3.12874 -0.00874 -0.02106 3.12464 -3.13848 0.00731 0.01080 -3.12660 -0.08837 3.11643 3.09788 0.01950 0.02698 -3.12556 3.12268 -0.02986 -3.07621 0.06134 0.00570 -3.13994 -3.13838 -0.00101 0.01513 -3.13068 -3.09316 -1.04960 1.14894 -0.97947 1.06409 -3.02056 1.10119 -3.13843 -0.93990 0.00000 -0.00007 0.00000 0.00012 0.00003 -0.00012 0.00003 -0.00009 -0.00005 -0.00010 0.00002 0.00001 0.00014 0.00013 -0.00001 0.00009 0.00000 -0.00001 0.00014 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 0.00005 0.00001 0.00009 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00002 0.00006 -0.00009 0.00003 0.00005 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00013 -0.00015 0.00002 0.00001 0.00001 -0.00003 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00012 -0.00007 0.00003 -0.00002 0.00005 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00011 -0.00004 0.00001 -0.00011 0.00003 0.00004 0.00007 -0.00011 0.00003 0.00002 -0.00002 0.00000 0.00006 0.00003 -0.00005 0.00000 0.00003 -0.00001 0.00008 0.00006 -0.00001 -0.00001 -0.00011 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00007 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00000 0.00031 0.00009 -0.00008 0.00005 0.00004 0.00003 -0.00006 -0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00008 0.00003 0.00019 -0.00010 -0.00008 -0.00005 0.00003 0.00002 0.00004 0.00005 -0.00009 -0.00006 0.00004 0.00001 0.00007 0.00008 -0.00015 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00005 0.00006 0.00016 0.00011 -0.00013 -0.00002 -0.00015 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00017 0.00025 0.00003 -0.00011 -0.00010 0.00011 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00004 0.00041 0.00061 0.00049 0.00054 0.00049 -0.00207 -0.00189 0.00207 0.00217 0.00188 -0.00022 0.00014 -0.00012 -0.00009 -0.00008 -0.00063 -0.00056 -0.00028 -0.00020 0.00038 0.00022 0.00002 -0.00014 -0.00008 0.00007 0.00074 0.00089 0.00072 0.00074 0.00071 -0.00008 -0.00006 -0.00010 -0.00002 0.00006 -0.00009 -0.00002 -0.00005 -0.00004 0.00002 0.00003 0.00076 0.00057 0.00056 0.00037 -0.00030 -0.00064 -0.00010 -0.00044 -0.00030 -0.00037 -0.00011 -0.00019 -0.00013 -0.00014 0.00025 0.00024 0.00011 0.00026 -0.00006 0.00006 0.00022 -0.00010 0.00011 0.00026 -0.00006 -0.00019 -0.00009 -0.00004 0.00020 0.00007 -0.00033 0.00002 -0.00019 -0.00014 -0.00013 0.00005 0.00013 0.00023 0.00018 -0.00004 0.00017 -0.00008 0.00011 0.00020 -0.00003 -0.00005 0.00010 0.00010 -0.00005 -0.00001 0.00007 0.00004 0.00001 0.00011 0.00006 -0.00008 0.00033 -0.00003 0.00006 0.00003 0.00001 0.00019 -0.00004 0.00014 -0.00009 0.00000 0.00005 -0.00016 0.00017 -0.00027 0.00019 -0.00005 -0.00014 0.00041 -0.00039 -0.00001 0.00009 -0.00009 0.00001 -0.00009 0.00010 -0.00001 0.00007 0.00023 -0.00030 0.00011 -0.00001 -0.00009 -0.00018 0.00045 -0.00027 0.00021 -0.00001 0.00031 -0.00014 -0.00016 -0.00021 0.00025 0.00008 -0.00002 -0.00020 -0.00013 0.00006 -0.00003 -0.00004 0.00010 -0.00003 -0.00006 0.00005 0.00015 -0.00048 -0.00001 0.00006 0.00009 0.00019 -0.00001 -0.00003 0.00009 -0.00002 -0.00004 0.00002 -0.00005 0.00019 -0.00122 -0.00130 -0.00119 0.00002 0.00019 -0.00153 -0.00139 -0.00135 0.00084 0.00050 0.00028 0.00033 0.00028 0.00019 -0.00015 -0.00137 -0.00171 0.00159 0.00055 0.00318 0.00214 -0.00138 -0.00038 0.00317 0.00416 -0.00016 -0.00012 -0.00004 -0.00458 -0.00453 -0.00445 0.00027 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0.00002 -0.00005 -0.00001 0.00030 -0.00007 0.00000 0.00013 -0.00003 -0.00001 -0.00002 0.00035 0.00080 -0.00073 -0.00076 -0.00070 -0.00205 -0.00170 0.00055 0.00078 0.00054 0.00063 0.00064 0.00016 0.00025 0.00019 -0.00045 -0.00071 -0.00165 -0.00191 0.00197 0.00078 0.00320 0.00201 -0.00146 -0.00032 0.00391 0.00506 0.00056 0.00062 0.00067 -0.00466 -0.00460 -0.00455 0.00025 -0.00015 0.00052 0.00012 0.00022 -0.00036 -0.00004 -0.00062 0.00125 0.00089 0.00084 0.00047 -0.00041 -0.00042 0.00005 0.00003 -0.00111 -0.00071 -0.00075 -0.00035 -0.00026 0.00032 -0.00025 0.00034 0.00011 0.00040 -0.00010 0.00010 0.00039 -0.00011 -0.00030 -0.00001 -0.00051 3.57159 2.66523 2.79612 2.65693 2.79654 2.65753 2.76527 2.39363 2.69371 2.65069 1.93070 2.65214 2.77766 1.92829 2.66683 2.68747 2.68472 2.69570 2.67174 2.66676 2.05970 2.06998 2.90843 2.08618 2.08366 2.07969 2.07648 2.08053 2.09101 2.08552 2.09241 2.08330 2.08009 2.09279 2.09386 2.07856 2.01171 2.03864 2.05237 2.23018 2.00613 2.04644 2.09446 2.11652 2.06997 2.15029 2.03379 2.09908 2.08675 2.13124 2.06432 2.13178 2.02893 2.12088 2.01355 2.16267 2.10691 2.08280 2.11309 2.08729 2.09195 2.09066 2.10057 2.18129 2.12194 1.97994 1.93541 1.90597 1.89724 1.92514 1.90439 1.89502 1.90377 1.84562 1.85488 1.96639 1.94289 1.94380 1.83700 1.92519 1.92746 1.91990 1.92430 1.92814 1.91838 1.93559 1.83222 1.92525 1.91602 1.93441 1.94063 1.94604 1.83448 1.91476 1.91331 1.91300 2.01981 -1.16779 -3.09170 -1.02146 1.11488 1.02206 -2.17926 1.11265 -1.02090 -3.11100 -3.09314 0.05981 1.03845 -1.10448 3.10736 -0.00580 -3.13973 3.10321 -0.03072 0.06085 -3.08766 -3.04751 0.08717 0.04280 -3.09214 -3.02602 0.12222 -1.45034 2.70790 0.64318 1.62042 -0.50453 -2.56925 3.12900 -0.00889 -0.02054 3.12476 -3.13826 0.00695 0.01076 -3.12722 -0.08712 3.11732 3.09872 0.01997 0.02657 -3.12598 3.12273 -0.02982 -3.07732 0.06063 0.00495 -3.14029 -3.13865 -0.00069 0.01488 -3.13034 -3.09306 -1.04920 1.14883 -0.97937 1.06449 -3.02066 1.10088 -3.13844 -0.94041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000041 0.007553 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.095034e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 15 15 15 16 16 17 17 17 18 18 18 19 19 19 16 9 17 10 18 11 19 14 8 14 22 14 15 25 12 13 10 11 12 13 20 21 16 23 24 26 27 28 29 30 31 32 33 34 35 36 1.8902 1.4104 1.4797 1.4059 1.4798 1.4065 1.4633 1.2668 1.4255 1.4027 1.0217 1.4034 1.4697 1.0203 1.4113 1.4221 1.4207 1.4264 1.4137 1.4112 1.09 1.0953 1.5391 1.104 1.1026 1.1005 1.0988 1.101 1.1064 1.1036 1.1073 1.1023 1.1008 1.1074 1.108 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 9 10 11 8 8 14 14 14 15 6 6 12 2 2 10 3 3 9 4 4 9 8 8 10 8 8 11 5 5 6 7 7 7 16 16 23 1 1 1 15 15 26 2 2 2 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 19 14 22 22 15 25 25 12 13 13 10 11 11 9 12 12 9 13 13 10 20 20 11 21 21 6 7 7 16 23 24 23 24 24 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.2515 116.7896 117.5791 127.7896 114.94 117.2477 120.0116 121.2615 118.6172 123.1919 116.5318 120.2747 119.5349 122.1379 118.2755 122.126 116.26 121.5218 115.3758 123.9044 120.7165 119.329 121.0554 119.6152 119.8567 119.7843 120.3585 124.9848 121.5481 113.4663 110.8777 109.2071 108.6859 110.3106 109.124 108.5863 109.0605 105.733 106.2717 112.6842 111.3281 111.3772 105.2522 110.3056 110.4301 110.0033 110.2582 110.474 109.9162 110.9146 104.9775 110.3118 109.7802 110.8167 111.1941 111.4998 105.1005 109.7091 109.6248 109.6078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 18 18 10 10 10 19 19 11 11 11 14 14 22 22 8 8 22 22 15 15 25 25 14 14 14 25 25 25 6 6 13 13 6 6 12 12 2 2 11 11 2 2 10 10 3 3 9 9 4 4 9 9 7 7 7 23 23 23 24 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 9 9 17 17 17 10 10 18 18 18 11 11 19 19 19 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 10 11 28 29 30 9 12 31 32 33 9 13 34 35 36 12 13 12 13 5 7 5 7 5 6 5 6 16 23 24 16 23 24 10 20 10 20 11 21 11 21 3 12 3 12 4 13 4 13 8 20 8 20 8 21 8 21 1 26 27 1 26 27 1 26 115.7061 -66.9552 -177.0991 -58.482 63.9178 58.6775 -124.7648 63.7188 -58.5378 -178.2776 -177.2598 3.39 59.4899 -63.2959 178.0276 -0.3069 -179.8526 177.8953 -1.6505 3.3737 -176.9543 -174.7926 4.8794 2.5363 -177.1483 -173.6025 6.7129 -83.1303 155.1155 36.813 93.1099 -28.6443 -146.9467 179.2639 -0.5009 -1.2067 179.0285 -179.8214 0.419 0.6188 -179.1409 -5.0632 178.5585 177.4956 1.1173 1.5459 -179.0815 178.9166 -1.7107 -176.2536 3.5146 0.3265 -179.9053 -179.8161 -0.0578 0.8669 -179.3748 -177.2252 -60.1375 65.8293 -56.1196 60.9681 -173.0652 63.0933 -179.819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 271.5923999999998 AuxInfo=1/0/N:18,19,17,16,15,12,13,8,10,11,9,14,1,7,6,5,3,4,2/E:(1,2)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36ClOOOO1NNC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2;s3s9;s4s9;s8s10;s8s11;s5s6s7;s7;s1s15;s2;s3;s4;s12;s13;s6;s15;s15;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.067687 0.000000 8.980858 2.929093 0.000000 10.876360 2.698959 4.816626 0.000000 4.710439 6.520446 4.561652 6.623247 0.000000 6.115169 5.629964 4.773296 4.865432 2.338152 0.000000 4.044424 7.907948 6.538665 7.220475 2.309311 2.376035 0.000000 7.251000 4.202092 3.593386 3.710712 2.936192 1.429268 3.740944 0.000000 9.769615 1.387361 2.482899 2.335673 5.246405 4.245276 6.532257 2.817672 0.000000 8.717810 2.421644 1.362770 3.631866 4.161304 3.751015 5.800174 2.419984 1.409542 0.000000 9.632203 2.450892 3.728568 1.371703 5.285064 3.694220 6.069328 2.416797 1.420655 2.428932 0.000000 7.387371 3.715608 2.299898 4.173875 2.809784 2.474032 4.396378 1.391331 2.454238 1.411983 2.806532 0.000000 8.471185 3.727998 4.175147 2.452027 4.330108 2.414388 4.770675 1.416929 2.459315 2.821021 1.395460 2.448423 0.000000 4.824682 6.586093 5.117415 6.189619 1.215506 1.422875 1.421638 2.528764 5.227515 4.404621 4.938530 2.994351 3.762919 0.000000 2.689702 9.050819 7.319257 8.603406 2.770719 3.739236 1.481933 5.001202 7.701768 6.797016 7.395198 5.390895 6.153280 2.483182 0.000000 1.786375 9.426397 7.545411 9.117500 3.254790 4.393887 2.499196 5.537753 8.102080 7.134853 7.894348 5.782447 6.720877 3.182175 1.532043 0.000000 11.803039 1.455124 3.938008 2.867519 7.458021 6.411536 8.720166 5.027005 2.381204 3.463946 3.060424 4.678192 4.375021 7.445277 9.895883 10.124297 0.000000 10.391135 2.632835 1.453349 5.116152 6.011018 6.116770 7.975939 4.837102 2.919565 2.425001 4.334541 3.658467 5.133105 6.554378 8.771677 8.977553 3.493834 0.000000 11.131421 4.145577 6.118349 1.450178 7.177007 5.107476 7.321125 4.268868 3.679257 4.846304 2.420101 5.089495 2.853876 6.518480 8.777262 9.362854 4.195204 6.535312 0.000000 6.652907 4.580878 2.463778 5.269032 2.109014 2.757872 4.123618 2.181690 3.434291 2.162404 3.902838 1.096681 3.453394 2.715971 4.856678 5.169799 5.561407 3.916443 6.170387 0.000000 8.618190 4.606520 5.255059 2.739849 4.844843 2.619789 4.770240 2.176612 3.440337 3.901994 2.159604 3.425269 1.080987 4.040812 6.230511 6.864994 5.112582 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0.83614 1.30300 1.05650 1.06734 0.42502 0.20361 0.38929 1.15911 0.83119 0.81637 0.75830 0.95473 0.96832 1.19782 0.16045 0.17537 0.50484 1.15920 0.83115 0.82272 0.72804 0.93087 0.97887 1.18623 0.12444 0.17496 0.48138 1.17436 0.81400 0.76422 0.30096 0.81740 0.94880 0.81587 -0.11025 -0.33357 0.19527 1.17422 0.81398 0.75133 0.31694 0.78259 0.90863 0.91266 -0.03400 0.13430 0.24917 1.17438 0.81383 0.77237 0.31203 0.96742 0.78142 0.81474 -0.10079 -0.02491 0.21012 1.17437 0.81387 0.77445 0.27663 0.85088 0.88113 0.83252 -0.04504 -0.09284 0.20182 1.17422 0.81402 0.74004 0.58956 0.92853 0.92152 0.82193 0.12250 0.17714 0.24200 1.17416 0.81409 0.73141 0.56278 0.89827 0.92070 0.87436 0.22658 0.17608 0.32578 1.17445 0.81438 0.79269 0.12991 0.85542 0.86674 0.78876 0.09544 0.04722 0.15292 1.17436 0.81428 0.73345 0.61655 0.80131 0.91893 0.89940 0.11020 0.17338 0.09746 1.17437 0.81414 0.73465 0.75329 0.76075 0.94718 0.92442 0.08946 0.25572 0.14528 1.17435 0.81425 0.75009 0.67781 0.87697 0.98694 0.78295 0.15526 0.21012 0.10552 1.17434 0.81422 0.75381 0.67936 0.75936 0.90711 0.97641 0.07793 0.16374 0.20106 1.17433 0.81425 0.75151 0.68170 0.98452 0.69047 0.97470 0.22267 0.05772 0.18219 0.49757 0.17361 0.52111 0.24044 0.49864 0.20894 0.50856 0.25337 0.50090 0.23156 0.50181 0.21752 0.51061 0.24173 0.50436 0.19277 0.51807 0.25511 0.51953 0.27324 0.51129 0.22569 0.51179 0.23625 0.52023 0.26428 0.51764 0.25967 0.51644 0.25536 0.51738 0.26146 0.51413 0.24164 2.5526 6.2261 -2.1637 7.0683 -126.4229 -101.1450 -121.4340 -13.5852 -5.0908 0.2250 -10.0890 15.1890 -5.1000 -13.5852 -5.0908 0.2250 378.1976 53.1827 -14.3746 96.6237 65.5487 -13.7026 64.7629 0.5328 -3.5209 6.2603 -11634.3112 -1619.9796 -336.8682 -363.4951 -452.2267 -34.3819 -14.1432 -144.6059 -7.6464 -1849.7705 -1803.4878 -366.9479 -28.3094 -34.4560 -13.5423 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 0 0 0 271.5923999999998 AuxInfo=1/0/N:18,19,17,16,15,12,13,8,10,11,9,14,1,7,6,5,3,4,2/E:(1,2)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36ClOOOO1NNC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2;s3s9;s4s9;s8s10;s8s11;s5s6s7;s7;s1s15;s2;s3;s4;s12;s13;s6;s15;s15;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.315818 0.000000 9.354947 2.865886 0.000000 11.082975 2.780739 4.867789 0.000000 4.782623 6.665219 4.801067 6.757062 0.000000 6.247647 5.681808 4.888803 4.908544 2.368585 0.000000 4.142616 7.956403 6.709496 7.216289 2.331236 2.346268 0.000000 7.410013 4.257715 3.692704 3.767523 3.004555 1.425507 3.722933 0.000000 9.996949 1.410447 2.473771 2.394250 5.367054 4.271536 6.553013 2.847810 0.000000 8.954628 2.446106 1.405938 3.696162 4.276094 3.768340 5.835610 2.438163 1.420725 0.000000 9.831204 2.482870 3.751456 1.406455 5.397130 3.724428 6.068871 2.451887 1.426449 2.444024 0.000000 7.606003 3.750534 2.394553 4.240317 2.915117 2.495284 4.436391 1.411275 2.473266 1.413672 2.836114 0.000000 8.623639 3.767182 4.224181 2.486718 4.401629 2.421852 4.738335 1.422059 2.466291 2.820774 1.411177 2.457135 0.000000 4.941801 6.670531 5.308731 6.240408 1.266809 1.402736 1.403386 2.539748 5.285160 4.468092 4.980534 3.058513 3.767810 0.000000 2.800269 9.152398 7.576253 8.624351 2.808438 3.717614 1.469715 5.011003 7.772184 6.893703 7.424708 5.481443 6.138007 2.488545 0.000000 1.890163 9.622681 7.891221 9.248799 3.322657 4.463000 2.478118 5.642040 8.277636 7.335858 8.027406 5.970434 6.802806 3.244352 1.539078 0.000000 12.035791 1.479661 3.853002 3.019036 7.578385 6.469335 8.738666 5.090656 2.441175 3.503231 3.134809 4.719014 4.440644 7.511540 9.972835 10.292007 0.000000 10.484138 2.966529 1.479813 5.332841 5.877316 5.977835 7.813593 4.755246 3.088715 2.458040 4.432356 3.541666 5.117700 6.416580 8.651391 9.098140 4.127392 0.000000 11.263641 4.242551 6.174803 1.463269 7.260825 5.114769 7.254812 4.296037 3.734548 4.897119 2.454564 5.134425 2.874754 6.514486 8.714594 9.410955 4.372638 6.698108 0.000000 6.886388 4.615047 2.594216 5.329598 2.216168 2.766128 4.184607 2.183306 3.453030 2.170124 3.925961 1.089979 3.451384 2.790890 4.984199 5.389128 5.591247 3.736035 6.204215 0.000000 8.733603 4.658996 5.319174 2.758268 4.901281 2.623112 4.707836 2.183917 3.459695 3.916089 2.180282 3.446161 1.095339 4.023446 6.168109 6.895608 5.192422 6.189138 2.547336 4.354807 0.000000 6.545591 6.149314 5.738040 4.898275 3.243987 1.021668 2.460448 2.074635 4.759143 4.512742 3.923881 3.369104 2.515630 2.079365 3.926825 4.750684 6.849880 6.784935 4.805520 3.766293 2.265387 0.000000 2.941206 10.001427 8.563871 9.261459 3.833079 4.423765 2.108659 5.791765 8.606115 7.811698 8.138341 6.399947 6.796773 3.359718 1.103990 2.183375 10.830793 9.596873 9.205563 5.975592 6.679956 4.419218 0.000000 2.988428 9.069653 7.276583 8.804110 2.525296 3.963326 2.101014 5.104415 7.731690 6.733246 7.539446 5.349771 6.339563 2.628795 1.102635 2.167144 10.007038 8.236940 9.022675 4.708652 6.509827 4.359228 1.791811 0.000000 4.690267 8.191518 7.270430 7.103975 3.245779 2.528746 1.020299 3.947994 6.782068 6.257617 6.094316 4.913814 4.700373 2.120525 2.153487 3.048661 8.891379 8.383669 6.942546 4.857755 4.437374 2.215776 2.374849 2.967359 0.000000 2.431430 9.900231 8.389502 9.303318 4.029277 4.683437 2.777518 5.898133 8.547230 7.732393 8.170051 6.391896 6.912763 3.688581 2.210481 1.100489 10.444666 9.670152 9.347570 5.950159 6.879769 4.794119 2.567006 3.104216 3.005836 0.000000 2.438022 9.017581 7.115748 8.915832 2.836846 4.306012 2.801110 5.283153 7.726275 6.693888 7.638379 5.391118 6.527748 3.078297 2.192327 1.098803 9.661376 8.353830 9.235976 4.716551 6.779819 4.794735 3.100791 2.482903 3.532288 1.816585 0.000000 13.018193 2.063640 4.408317 3.853789 8.507781 7.496511 9.767463 6.096461 3.329202 4.311582 4.110304 5.623501 5.461467 8.510490 10.978072 11.304698 1.100959 4.365441 5.170006 6.438796 6.209153 7.897038 11.847738 10.959530 9.947813 11.491569 10.643556 0.000000 11.581053 2.133046 3.656626 3.647360 7.302956 6.371030 8.531143 5.050156 2.719902 3.450134 3.491240 4.580146 4.599144 7.305957 9.703370 9.863077 1.106442 4.215058 4.942602 5.346668 5.393740 6.820166 10.612141 9.767188 8.725974 9.987241 9.165072 1.808237 0.000000 12.221805 2.132420 4.665817 2.378207 7.856757 6.441107 8.738317 5.133330 2.760559 4.029736 2.921649 5.064431 4.220376 7.611165 10.055341 10.415510 1.103561 5.029478 3.551354 6.038438 4.772736 6.659924 10.843755 10.188009 8.763695 10.475677 9.873396 1.808682 1.815557 0.000000 10.258971 3.567412 2.128894 5.583293 5.637932 5.823935 7.552388 4.714293 3.475105 2.775845 4.636980 3.570374 5.159074 6.191568 8.339304 8.938645 4.904490 1.107260 6.843433 3.676961 6.183413 6.622931 9.228946 7.834632 8.148891 9.585788 8.269932 5.179780 5.115916 5.692022 0.000000 11.340804 2.256759 2.137639 4.826451 6.655115 6.408189 8.425518 5.075492 2.839848 2.751607 4.185364 4.047469 5.133088 7.041089 9.381857 9.865329 3.390325 1.102297 6.239113 4.480851 6.160123 7.110241 10.296174 9.040640 8.896336 10.364564 9.156654 3.463604 3.690863 4.301654 1.813406 0.000000 10.808150 3.815724 2.059963 6.332506 6.398586 6.794491 8.482642 5.636039 4.057770 3.335264 5.440090 4.325947 6.102923 7.086720 9.201439 9.531549 4.767043 1.100751 7.724774 4.319050 7.188821 7.659309 10.188554 8.730179 9.124225 10.144770 8.707837 4.866077 4.705465 5.765519 1.806268 1.813591 0.000000 11.002586 4.730946 6.413961 2.130543 7.044826 4.861777 6.898185 4.202880 4.080048 5.091728 2.763578 5.154391 2.857081 6.239852 8.343129 9.196243 5.144619 6.866610 1.107420 6.177024 2.361822 4.465067 8.748587 8.615226 6.558028 9.182898 9.113217 5.924508 5.754101 4.444747 6.833085 6.485652 7.940042 0.000000 10.807805 4.793095 6.469632 2.134767 7.099971 4.874361 6.884969 4.233908 4.130006 5.156679 2.795484 5.212924 2.869285 6.261460 8.351065 8.932593 4.756578 7.200330 1.108001 6.242578 2.330657 4.464183 8.823305 8.779928 6.485937 8.754958 8.789152 5.654174 5.109871 3.907975 7.410280 6.835855 8.187756 1.811534 0.000000 12.355403 4.644171 6.913425 2.046841 8.344110 6.214462 8.345873 5.363827 4.439734 5.723304 3.330556 6.116346 3.947393 7.613716 9.807741 10.498569 4.569784 7.306164 1.099919 7.199047 3.641067 5.891723 10.280498 10.118322 8.007432 10.410847 10.320192 5.196182 5.254296 3.619334 7.494379 6.709499 8.311705 1.803997 1.804283 0.000000 0.6499023 0.1148940 0.1010760 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 9577 LenP2D= 30095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1336.38865639480 -1336.33219015423 0.056466240574 -1336.59428606749 -0.262095913260 -1336.59314913385 0.001136933634 -1336.68730396283 -0.094154828976 -1336.70360441932 -0.016300456495 -1336.70438496287 -0.000780543550 -1336.70456769726 -0.000182734385 -1336.70458059560 -0.000012898338 -1336.70480652508 -0.000225929483 -1336.70480679893 -0.000000273854 -1336.70480686849 -0.000000069557 -1336.70480696072 -0.000000092235 -1336.70480697989 -0.000000019162 -1336.70480698105 -0.000000001166 -1336.70480698115 -0.000000000095 -1336.70480698113 0.000000000020 -1336.70480698117 -0.000000000039 -1336.70480698 18 1.332241051143e+03 -6.213685177300e+03 2.009707692750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00427946e+00 2.44951706e+00 -8.51277159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 8 7 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 1 1 1 -0.036501103 -0.014010881 -0.001204773 0.007153633 0.003005208 0.005630018 -0.001276833 -0.012640752 0.000946346 0.014127805 0.006614089 0.001282256 -0.004815036 -0.067049520 0.008263120 -0.007790578 -0.007344697 0.003091864 -0.000853058 -0.012488657 -0.002204932 -0.012817231 0.011204497 -0.002024508 -0.014395825 -0.001432994 0.005451177 -0.013059372 0.016022623 0.000518800 -0.005902821 -0.012028681 -0.001609005 -0.004096769 -0.007696640 0.000339833 -0.001341075 -0.003784271 0.000169790 0.005942757 0.075729012 -0.006648651 0.005392110 0.004417319 0.014449989 0.030986727 0.003327613 -0.006724373 0.012546856 0.000206969 0.007611954 -0.004290297 -0.011450068 0.006958232 0.013547330 -0.005364950 0.000478324 0.004490724 0.004426976 -0.000662539 -0.002505287 0.008915323 -0.000664005 -0.002176014 -0.001197061 0.000187120 0.002964024 -0.003640307 -0.004178252 0.001201706 0.007447694 -0.008021401 0.003177514 0.006697305 -0.000495714 -0.000229383 0.001498428 0.002633406 -0.002546408 0.005227382 0.003169133 0.007267825 -0.000734488 -0.006904726 -0.002647306 -0.004081046 -0.009848410 0.002455795 0.002676138 -0.003818993 0.003614940 -0.003354889 0.000238526 0.006728368 -0.003299392 -0.004759126 0.005760482 -0.006043974 -0.000985352 -0.004033551 0.005690975 0.005144654 -0.004864422 0.006054778 -0.005505012 -0.001216228 0.008480940 -0.000304774 0.075729012 0.012514949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1336.72423728886 -1336.72448182654 -0.000244537679 -1336.72447710029 0.000004726252 -1336.72448359097 -0.000006490679 -1336.72462923445 -0.000145643484 -1336.72462910754 0.000000126912 -1336.72462959091 -0.000000483373 -1336.72462967717 -0.000000086253 -1336.72462973322 -0.000000056051 -1336.72462973448 -0.000000001264 -1336.72462973462 -0.000000000142 -1336.72462973461 0.000000000013 -1336.72462973 12 1.331358770854e+03 -6.165857037086e+03 1.986347794127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22404 0.97392 1.01240 1.08098 0.92943 1.78484 1.80026 1.80234 0.22913 0.22803 0.22784 0.69094 0.88607 0.91259 0.62997 0.93064 0.98306 1.13232 0.85943 0.93915 0.91565 1.01845 1.30758 1.10378 0.23398 0.44878 0.33499 1.13232 0.85942 0.94205 0.90822 1.24871 1.00739 1.17243 0.39243 0.23270 0.39535 1.13232 0.85937 0.94371 0.90644 1.14085 0.97665 1.31302 0.36168 0.15821 0.48058 1.13250 0.85921 0.97109 0.85928 1.29868 1.01472 1.07362 0.44086 0.22141 0.40959 1.15908 0.83120 0.81729 0.74599 0.96093 0.97179 1.19901 0.15206 0.17071 0.49730 1.15912 0.83124 0.81702 0.71153 0.94228 0.96299 1.21217 0.12971 0.14905 0.51525 1.17437 0.81404 0.76330 0.31108 0.81351 0.94499 0.81521 -0.11160 -0.32972 0.19539 1.17431 0.81396 0.75445 0.35757 0.77886 0.90572 0.88342 -0.01232 0.09246 0.23219 1.17444 0.81389 0.76687 0.35813 0.94809 0.77189 0.81358 -0.13409 -0.03149 0.21602 1.17443 0.81390 0.77122 0.31604 0.84472 0.86519 0.82950 -0.03571 -0.10307 0.20869 1.17427 0.81402 0.74379 0.58617 0.93204 0.91678 0.80514 0.14309 0.18514 0.24091 1.17421 0.81409 0.73261 0.57919 0.89419 0.91539 0.86050 0.23138 0.16039 0.31981 1.17447 0.81442 0.79204 0.12336 0.84841 0.86211 0.78492 0.11598 0.03868 0.15633 1.17433 0.81429 0.73609 0.60480 0.78917 0.94213 0.90243 0.07521 0.18322 0.10020 1.17450 0.81409 0.73947 0.75542 0.72183 0.93653 0.91817 0.11378 0.23998 0.13986 1.17438 0.81431 0.74786 0.68968 0.89229 0.97142 0.75995 0.17090 0.19403 0.10343 1.17438 0.81431 0.74791 0.69331 0.88022 0.91233 0.83358 0.15487 0.17516 0.13954 1.17435 0.81430 0.74814 0.68747 0.97489 0.69761 0.96225 0.22677 0.06403 0.18443 0.50059 0.16912 0.51550 0.25462 0.50047 0.21065 0.51260 0.25272 0.50652 0.22169 0.49798 0.21265 0.51150 0.23885 0.50791 0.18769 0.51458 0.25865 0.51241 0.26677 0.51028 0.24166 0.51296 0.27281 0.50770 0.22876 0.51440 0.25908 0.51156 0.26501 0.51209 0.27154 0.51276 0.24003 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 34 35 36 Cl O O O O N 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 H H H -0.070311 -0.294119 -0.291016 -0.272824 -0.280968 -0.505371 -0.430377 0.609423 0.019371 0.302672 0.315081 -0.541346 -0.681753 0.289266 -0.321869 -0.553619 -0.518252 -0.525605 -0.534252 0.330285 0.229876 0.288879 0.234681 0.271788 0.289373 0.249653 0.304400 0.226763 0.220818 0.248056 0.214226 0.263546 0.226524 0.223431 0.216366 0.247207 0.00000 8.61357344e-01 2.95559151e+00 -5.74403688e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1894 7.5124 -0.1460 7.8262 -133.6356 -101.5131 -118.8845 -14.6706 -5.4799 -2.0949 -15.6245 16.4980 -0.8735 -14.6706 -5.4799 -2.0949 407.4308 66.9067 6.0848 89.0941 84.5056 -1.4389 66.5803 0.7544 20.4031 -3.9709 -12267.0964 -1641.6405 -371.9399 -411.0349 -452.7960 -27.0927 -26.3930 -100.8909 1.4564 -1903.6246 -1814.0589 -373.6101 -14.1240 2.2065 -23.3037 0 -1336.7246297 9.685E-9 5.859E-5 -11.6164349,12.2658433,-0.6494084,-10.9072159,-4.0741598,-1.5574973 C01 [X(C12H17Cl1N2O4)] 0.8613573 2.9555915 -0.0574404 @ 0.000001039 -0.000011275 -0.000006224 -0.000039554 0.000079548 -0.000032225 0.000014838 -0.000079308 0.000036618 -0.000118010 -0.000117595 -0.000020430 0.000082032 0.000081302 0.000056549 -0.000061631 0.000007070 0.000018024 0.000188593 0.000057035 0.000085946 -0.000124616 -0.000093867 0.000044192 0.000023582 -0.000114759 0.000057757 0.000082457 0.000071746 -0.000037081 0.000151987 0.000086619 -0.000008980 -0.000158096 0.000087912 -0.000025717 0.000033682 0.000013467 0.000007369 -0.000018458 -0.000172205 -0.000138129 -0.000008724 -0.000052417 -0.000023472 -0.000103778 -0.000033315 0.000034148 -0.000012653 -0.000020327 0.000063202 -0.000028240 -0.000109619 -0.000032162 0.000051493 -0.000009783 -0.000004726 0.000029700 -0.000004801 -0.000025615 -0.000002146 0.000042100 -0.000016537 0.000010813 0.000018564 0.000015122 0.000012845 -0.000023761 -0.000019174 -0.000066749 -0.000014949 -0.000018716 -0.000030944 0.000125278 -0.000039738 0.000031562 0.000021772 0.000004019 0.000023080 -0.000004846 0.000002854 0.000019612 0.000014940 -0.000005358 -0.000015105 -0.000023287 -0.000032915 0.000013814 0.000051762 -0.000007726 0.000001625 0.000007136 0.000019617 0.000061881 0.000077261 0.000014956 -0.000018352 -0.000005635 0.000032093 -0.000011342 0.000012909 0.000020994 -0.000014677 0.000010415 -0.000014284 -0.000001558 0.000024912 -0.000004249 271.5923999999998 AuxInfo=1/0/N:18,19,17,16,15,12,13,8,10,11,9,14,1,7,6,5,3,4,2/E:(1,2)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36ClOOOO1NNC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2;s3s9;s4s9;s8s10;s8s11;s5s6s7;s7;s1s15;s2;s3;s4;s12;s13;s6;s15;s15;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000265930 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.5923999999998 0 1 AuxInfo=1/0/N:18,19,17,16,15,12,13,8,10,11,9,14,1,7,6,5,3,4,2/E:(1,2)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36ClOOOO1NNC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2;s3s9;s4s9;s8s10;s8s11;s5s6s7;s7;s1s15;s2;s3;s4;s12;s13;s6;s15;s15;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22723.inp" -scrdir="/scratch/" chk=000265930-Freq.chk nprocshared=4 mem=3GB #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 000265930 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 35 16 16 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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 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| 0.000184 0.000059 0.014548 0.005036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.309164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.4257958166 232 536 232 76 76 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 36 36 36 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 0 0 0 271.5923999999998 AuxInfo=1/0/N:18,19,17,16,15,12,13,8,10,11,9,14,1,7,6,5,3,4,2/E:(1,2)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36ClOOOO1NNC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2;s3s9;s4s9;s8s10;s8s11;s5s6s7;s7;s1s15;s2;s3;s4;s12;s13;s6;s15;s15;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.315818 0.000000 9.354947 2.865886 0.000000 11.082976 2.780740 4.867789 0.000000 4.782624 6.665218 4.801067 6.757062 0.000000 6.247648 5.681808 4.888804 4.908544 2.368585 0.000000 4.142617 7.956403 6.709496 7.216289 2.331236 2.346268 0.000000 7.410013 4.257715 3.692704 3.767524 3.004554 1.425507 3.722932 0.000000 9.996950 1.410446 2.473771 2.394250 5.367054 4.271537 6.553013 2.847811 0.000000 8.954629 2.446106 1.405938 3.696163 4.276093 3.768341 5.835610 2.438164 1.420725 0.000000 9.831204 2.482870 3.751457 1.406455 5.397130 3.724428 6.068871 2.451888 1.426449 2.444025 0.000000 7.606003 3.750534 2.394553 4.240317 2.915116 2.495284 4.436391 1.411274 2.473267 1.413672 2.836115 0.000000 8.623639 3.767181 4.224181 2.486718 4.401629 2.421851 4.738334 1.422060 2.466290 2.820774 1.411177 2.457134 0.000000 4.941801 6.670531 5.308732 6.240409 1.266809 1.402737 1.403385 2.539748 5.285161 4.468092 4.980535 3.058513 3.767810 0.000000 2.800270 9.152397 7.576253 8.624351 2.808439 3.717614 1.469716 5.011003 7.772184 6.893704 7.424709 5.481442 6.138007 2.488544 0.000000 1.890163 9.622680 7.891221 9.248799 3.322658 4.463000 2.478119 5.642040 8.277636 7.335858 8.027406 5.970434 6.802806 3.244352 1.539078 0.000000 12.035792 1.479661 3.853002 3.019036 7.578385 6.469335 8.738666 5.090657 2.441175 3.503232 3.134810 4.719014 4.440644 7.511541 9.972835 10.292007 0.000000 10.484138 2.966528 1.479814 5.332841 5.877315 5.977835 7.813592 4.755245 3.088716 2.458040 4.432356 3.541666 5.117699 6.416580 8.651391 9.098140 4.127392 0.000000 11.263641 4.242551 6.174803 1.463269 7.260824 5.114769 7.254811 4.296037 3.734548 4.897119 2.454564 5.134425 2.874754 6.514487 8.714594 9.410954 4.372639 6.698108 0.000000 6.886388 4.615046 2.594215 5.329598 2.216168 2.766129 4.184607 2.183306 3.453030 2.170124 3.925962 1.089979 3.451384 2.790891 4.984200 5.389128 5.591247 3.736034 6.204215 0.000000 8.733604 4.658996 5.319174 2.758268 4.901281 2.623112 4.707835 2.183917 3.459696 3.916089 2.180282 3.446161 1.095340 4.023446 6.168110 6.895608 5.192423 6.189138 2.547336 4.354807 0.000000 6.545591 6.149314 5.738040 4.898275 3.243987 1.021667 2.460447 2.074634 4.759143 4.512742 3.923881 3.369103 2.515629 2.079365 3.926826 4.750684 6.849880 6.784935 4.805519 3.766293 2.265387 0.000000 2.941207 10.001426 8.563871 9.261459 3.833079 4.423764 2.108659 5.791764 8.606115 7.811698 8.138341 6.399946 6.796772 3.359717 1.103990 2.183374 10.830793 9.596872 9.205562 5.975592 6.679956 4.419217 0.000000 2.988428 9.069652 7.276584 8.804111 2.525296 3.963327 2.101014 5.104415 7.731690 6.733246 7.539447 5.349771 6.339563 2.628795 1.102635 2.167144 10.007039 8.236940 9.022676 4.708653 6.509828 4.359228 1.791810 0.000000 4.690267 8.191517 7.270429 7.103975 3.245779 2.528746 1.020299 3.947993 6.782067 6.257617 6.094316 4.913813 4.700373 2.120525 2.153488 3.048661 8.891379 8.383668 6.942545 4.857755 4.437374 2.215776 2.374848 2.967359 0.000000 2.431431 9.900230 8.389502 9.303318 4.029278 4.683437 2.777518 5.898133 8.547230 7.732393 8.170051 6.391895 6.912763 3.688581 2.210481 1.100489 10.444666 9.670152 9.347569 5.950159 6.879769 4.794119 2.567006 3.104216 3.005836 0.000000 2.438023 9.017580 7.115747 8.915832 2.836846 4.306012 2.801110 5.283152 7.726275 6.693887 7.638379 5.391118 6.527748 3.078297 2.192327 1.098803 9.661375 8.353830 9.235976 4.716551 6.779819 4.794735 3.100791 2.482903 3.532288 1.816586 0.000000 13.018193 2.063639 4.408316 3.853789 8.507780 7.496511 9.767462 6.096461 3.329202 4.311581 4.110304 5.623501 5.461466 8.510490 10.978072 11.304697 1.100959 4.365441 5.170006 6.438795 6.209153 7.897037 11.847737 10.959530 9.947812 11.491568 10.643555 0.000000 11.581054 2.133046 3.656626 3.647360 7.302955 6.371031 8.531143 5.050156 2.719902 3.450134 3.491240 4.580146 4.599144 7.305958 9.703370 9.863077 1.106442 4.215057 4.942603 5.346667 5.393741 6.820166 10.612141 9.767189 8.725974 9.987241 9.165071 1.808237 0.000000 12.221805 2.132420 4.665816 2.378207 7.856756 6.441107 8.738316 5.133331 2.760559 4.029736 2.921649 5.064431 4.220375 7.611165 10.055340 10.415509 1.103561 5.029478 3.551355 6.038438 4.772736 6.659924 10.843754 10.188009 8.763694 10.475676 9.873395 1.808681 1.815556 0.000000 10.258971 3.567412 2.128895 5.583293 5.637932 5.823936 7.552387 4.714293 3.475106 2.775845 4.636980 3.570375 5.159074 6.191569 8.339305 8.938645 4.904490 1.107259 6.843433 3.676961 6.183414 6.622931 9.228946 7.834633 8.148891 9.585788 8.269932 5.179779 5.115916 5.692022 0.000000 11.340805 2.256758 2.137639 4.826450 6.655115 6.408189 8.425518 5.075492 2.839848 2.751606 4.185364 4.047469 5.133087 7.041089 9.381857 9.865329 3.390325 1.102297 6.239113 4.480850 6.160123 7.110240 10.296173 9.040641 8.896335 10.364564 9.156654 3.463603 3.690862 4.301654 1.813407 0.000000 10.808151 3.815723 2.059963 6.332506 6.398585 6.794492 8.482642 5.636039 4.057770 3.335264 5.440091 4.325947 6.102923 7.086721 9.201439 9.531549 4.767043 1.100751 7.724774 4.319049 7.188822 7.659309 10.188554 8.730179 9.124225 10.144770 8.707836 4.866076 4.705464 5.765519 1.806268 1.813592 0.000000 11.002586 4.730946 6.413960 2.130542 7.044825 4.861776 6.898184 4.202880 4.080047 5.091727 2.763577 5.154391 2.857081 6.239852 8.343129 9.196243 5.144620 6.866610 1.107420 6.177023 2.361821 4.465067 8.748587 8.615226 6.558027 9.182897 9.113217 5.924507 5.754101 4.444747 6.833084 6.485651 7.940042 0.000000 10.807805 4.793095 6.469632 2.134767 7.099971 4.874361 6.884968 4.233909 4.130006 5.156679 2.795484 5.212924 2.869285 6.261461 8.351065 8.932593 4.756578 7.200330 1.108000 6.242578 2.330657 4.464183 8.823305 8.779929 6.485937 8.754958 8.789152 5.654173 5.109871 3.907975 7.410281 6.835855 8.187756 1.811534 0.000000 12.355403 4.644172 6.913425 2.046841 8.344110 6.214462 8.345873 5.363827 4.439734 5.723304 3.330556 6.116346 3.947393 7.613716 9.807741 10.498569 4.569785 7.306164 1.099919 7.199047 3.641066 5.891722 10.280498 10.118323 8.007431 10.410846 10.320191 5.196182 5.254296 3.619335 7.494379 6.709498 8.311705 1.803997 1.804283 0.000000 C12H17ClN2O4 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 0 0 0 271.5923999999998 AuxInfo=1/0/N:18,19,17,16,15,12,13,8,10,11,9,14,1,7,6,5,3,4,2/E:(1,2)(6,7)(9,10)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36ClOOOO1NNC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2;s3s9;s4s9;s8s10;s8s11;s5s6s7;s7;s1s15;s2;s3;s4;s12;s13;s6;s15;s15;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6499022 0.1148940 0.1010760 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= 11628 NPrTT= 58419 LenC2= 9577 LenP2D= 30095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1336.41058845565 -1336.27361256751 0.136975888141 -1336.60162901146 -0.328016443956 -1336.62832345067 -0.026694439209 -1336.71718900616 -0.088865555489 -1336.72368940985 -0.006500403689 -1336.72434057832 -0.000651168468 -1336.72446636619 -0.000125787869 -1336.72447983791 -0.000013471728 -1336.72461591252 -0.000136074601 -1336.72461587419 0.000000038329 -1336.72461620756 -0.000000333371 -1336.72461635766 -0.000000150105 -1336.72461639645 -0.000000038790 -1336.72461639843 -0.000000001982 -1336.72461639851 -0.000000000077 -1336.72461639852 -0.000000000008 -1336.72461639853 -0.000000000007 -1336.72461640 18 1.331358859760e+03 -6.165857199263e+03 1.986347927288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605183. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.46D+02 1.36D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.61D+02 2.47D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.07D-01 5.57D-02. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.35D-04 1.42D-03. 79 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.62D-08 2.46D-05. 9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.62D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.45D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.234 -1.380 183.425 11.576 -0.646 99.028 414.280 -7.223 349.182 21.191 1.176 150.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313S Sun Mar 4 15:28:16 2018 -100.68429 -18.80084 -18.77383 -18.76790 -18.73806 -14.04843 -14.03955 -10.03850 -9.97072 -9.96051 -9.95953 -9.95664 -9.95403 -9.95162 -9.95119 -9.93262 -9.92475 -9.91115 -9.89010 -9.16293 -6.98863 -6.97516 -6.97485 -0.97865 -0.96947 -0.95196 -0.93382 -0.87463 -0.85243 -0.77252 -0.76399 -0.69672 -0.68650 -0.66693 -0.64691 -0.62528 -0.61229 -0.58557 -0.56060 -0.54855 -0.54093 -0.52005 -0.49187 -0.46281 -0.45075 -0.44544 -0.43157 -0.42370 -0.42234 -0.42100 -0.41070 -0.40023 -0.39466 -0.38287 -0.38161 -0.37658 -0.37423 -0.36490 -0.35878 -0.34870 -0.33986 -0.33897 -0.33333 -0.30259 -0.29820 -0.29251 -0.28275 -0.25560 -0.24929 -0.24199 -0.22876 -0.22761 -0.21996 -0.21649 -0.19239 -0.17648 -0.03900 -0.02644 -0.02371 0.01028 0.01566 0.02404 0.05338 0.06748 0.07203 0.08063 0.08976 0.09402 0.10633 0.10769 0.12249 0.13105 0.13814 0.14921 0.15528 0.15845 0.16141 0.16653 0.17199 0.17438 0.18052 0.18483 0.19060 0.19357 0.19667 0.20176 0.21163 0.21548 0.22159 0.22923 0.23922 0.24134 0.25121 0.25804 0.26738 0.27209 0.27794 0.27973 0.29008 0.29201 0.29381 0.30603 0.30912 0.31859 0.32149 0.32532 0.33235 0.34078 0.34814 0.35925 0.37074 0.38391 0.38414 0.40026 0.40344 0.40957 0.42059 0.43052 0.44183 0.44601 0.45329 0.47533 0.47720 0.50135 0.51606 0.52444 0.54070 0.55458 0.56938 0.58293 0.60260 0.60661 0.62739 0.63884 0.64695 0.65078 0.66604 0.70841 0.72114 0.72848 0.76167 0.76905 0.77149 0.78193 0.79156 0.79590 0.80696 0.82564 0.84496 0.86540 0.87817 0.89516 0.89651 0.91297 0.91579 0.92195 0.93507 0.94588 0.96711 0.99557 1.00306 1.01951 1.02607 1.04095 1.06174 1.06838 1.07324 1.08276 1.09795 1.10064 1.12712 1.12945 1.14122 1.14504 1.15321 1.17903 1.19122 1.19512 1.20792 1.25567 1.28706 1.33512 1.39636 1.43165 1.48922 1.71175 1.73668 1.76942 1.80990 5.90761 5.90991 5.92590 8.66664 22.27316 22.39009 22.48133 22.50559 22.53184 22.53873 22.56353 22.58939 22.59236 22.68037 22.70773 22.79281 31.45794 31.50915 41.54560 41.55403 41.56743 41.58203 217.54112 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 34 35 36 Cl O O O O N 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 H H H -0.070315 -0.294119 -0.291022 -0.272842 -0.280976 -0.505386 -0.430378 0.609459 0.019352 0.302691 0.315117 -0.541389 -0.681778 0.289295 -0.321857 -0.553612 -0.518233 -0.525603 -0.534256 0.330287 0.229881 0.288877 0.234678 0.271783 0.289373 0.249650 0.304395 0.226760 0.220818 0.248050 0.214226 0.263542 0.226524 0.223433 0.216367 0.247206 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 19 Cl O O O O N N C C C C C C C C C C C C -0.070315 -0.294119 -0.291022 -0.272842 -0.280976 -0.216509 -0.141005 0.609459 0.019352 0.302691 0.315117 -0.211102 -0.451897 0.289295 0.184605 0.000433 0.177395 0.178688 0.152750 0.00000 8.73589280e-01 -2.95213720e+00 4.97626691e-02 2.70234042e+02 -1.37968316e+00 1.83424537e+02 1.15764119e+01 -6.45585155e-01 9.90283728e+01 -6.9200 -0.0017 -0.0016 -0.0013 0.7447 6.9423 19.8650 24.6898 46.7330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6300 24.6661 46.7311 59.6186 70.1550 72.5964 79.6338 91.7291 102.9128 109.3358 149.7878 160.9261 163.6099 191.8723 201.5692 203.2518 232.6552 243.6951 262.0928 275.6424 290.1690 302.9693 327.9833 339.9821 381.9298 406.8716 440.4040 490.9975 507.9398 563.5170 588.6678 613.1609 634.2062 643.6221 689.5944 706.9297 715.5625 746.4112 760.7432 791.8326 819.7304 869.4785 912.1975 917.8969 948.4496 955.1966 1011.3046 1031.0205 1048.7131 1070.9901 1101.5136 1108.7029 1110.3922 1112.1537 1145.9910 1154.0568 1159.7130 1161.9458 1173.9848 1197.9380 1217.2577 1227.8032 1258.9745 1301.9875 1313.9467 1366.2997 1375.5479 1399.3927 1421.9270 1433.0615 1439.5173 1444.3282 1454.2979 1456.7259 1458.1290 1466.3509 1468.6045 1475.3886 1478.0612 1484.1956 1486.7986 1513.7184 1593.6531 1612.6371 1642.1165 2956.5711 2973.3636 2975.9115 3029.9829 3044.2300 3061.1938 3078.3471 3080.0042 3098.2120 3119.2695 3123.3467 3124.9191 3138.1300 3154.9758 3208.1784 3531.2873 3556.4692 4.7378 7.1450 4.4582 4.1489 3.3418 2.8579 2.9722 3.3111 4.1234 3.7858 1.3161 1.2897 2.6731 2.6925 4.2164 2.0202 3.0272 3.3410 4.0170 1.8042 3.5660 3.9019 4.8187 2.1588 4.3702 6.7509 5.5399 5.3759 6.1826 1.3382 5.4520 3.9399 3.8164 3.6316 5.6248 8.4989 2.8566 4.8240 2.8799 1.4651 2.2794 6.9491 1.6426 4.6559 6.8464 5.3528 4.6227 1.4853 4.2145 6.1900 2.9946 1.2395 1.2466 1.2583 1.7926 1.3806 1.4607 1.4017 2.4503 1.8928 1.6117 1.9256 1.1683 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