Gaussian 09 GINC-KIMIK2020 CBGUSER 000271948 EM64L-G09RevD.01 15-Mar-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 331.1113999999998 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,22,18,20,17,7,6,8,23,21,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s3s4s8;s12s14;;s17;s17;s5s17;s1s18;s19;s2s21s22;s9;s10;s11;s12;s13;s14;s16;s4;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5223.inp" -scrdir="/scratch/" chk=000271948.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 000271948 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R37 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 17 17 18 18 19 19 20 21 22 22 21 23 15 5 15 31 20 7 8 9 10 12 11 15 14 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 32 22 33 34 23 23 35 1.716 1.7134 1.2028 1.3636 1.4365 1.0287 1.307 1.4207 1.4331 1.4319 1.4308 1.4319 1.3762 1.5011 1.372 1.091 1.373 1.0908 1.423 1.0919 1.3716 1.0897 1.0898 1.4261 1.0903 1.0895 1.4069 1.4076 1.4761 1.3951 1.0903 1.3955 1.0958 1.0996 1.3999 1.3981 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 4 7 7 8 6 6 10 6 6 11 6 6 14 7 7 13 8 8 13 7 7 16 10 10 11 9 9 16 3 3 4 12 12 14 18 18 19 17 17 21 17 17 22 5 5 17 1 1 18 19 19 23 2 2 21 4 4 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 31 31 20 8 9 9 10 12 12 11 15 15 14 24 24 13 25 25 13 26 26 16 27 27 11 28 28 16 29 29 4 8 8 14 30 30 19 20 20 21 32 32 22 33 33 17 34 34 18 23 23 23 35 35 21 22 22 118.5739 121.945 119.4788 119.676 118.3157 119.0475 122.6361 119.5289 119.2256 121.245 121.1177 119.9133 118.9392 120.4135 119.1725 120.4075 120.6383 118.6178 120.7434 120.1322 120.9701 118.897 120.4813 118.6181 120.9003 120.2598 121.0213 118.7186 120.5591 120.7484 118.6918 123.7262 125.967 110.3024 120.2692 120.984 118.7461 119.7543 118.3197 121.926 119.3421 120.8871 119.7709 120.532 119.6123 119.8558 118.6008 126.0579 115.3414 119.4511 119.8655 120.6835 119.4999 120.4048 120.0953 120.0293 119.7824 120.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 31 5 5 31 31 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 15 15 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 32 32 17 17 33 33 1 1 18 18 19 19 35 35 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 5 15 15 15 15 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 20 20 3 8 3 8 17 34 10 12 10 12 11 15 11 15 14 24 14 24 13 25 13 25 16 27 16 27 13 26 13 26 3 4 3 4 16 29 16 29 11 28 11 28 10 28 10 28 14 30 14 30 12 30 12 30 21 32 21 32 22 33 22 33 5 34 5 34 1 23 1 23 23 35 23 35 2 22 2 22 2 21 2 21 -179.9346 0.6218 0.3178 179.597 179.7754 -0.9453 179.9708 -0.0291 -0.6275 179.606 179.0748 -0.6917 1.0467 179.0396 -178.6443 -0.6514 0.5377 -178.5353 -179.7734 1.1535 -0.0389 -179.7743 179.7227 -0.0127 0.3274 -179.8713 -179.4349 0.3664 -0.7836 178.8962 -178.7957 0.8842 -99.3569 81.3837 78.6796 -100.5798 -0.0084 -179.7118 179.0532 -0.6502 0.3226 -179.4641 -179.9476 0.2657 0.0878 179.8793 -179.5987 0.1928 0.2049 179.903 -179.5918 0.1063 -0.3698 179.9254 179.3396 -0.3652 0.0108 -179.9959 179.9965 -0.0102 -0.008 179.9974 -179.9931 0.0122 179.1109 -0.8892 -0.9037 179.0961 179.9922 -0.0072 -0.0012 179.9994 0.0014 179.9985 179.9961 -0.0069 0.0032 -179.9986 -179.9974 0.0007 -179.9997 0.0022 0.0033 -179.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 14535 NPrTT= 73670 LenC2= 11114 LenP2D= 34754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.23D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00586 0.01090 0.01245 0.01441 0.01662 0.01709 0.01717 0.01728 0.01803 0.01825 0.01854 0.01942 0.01980 0.01993 0.02011 0.02050 0.02064 0.02076 0.02094 0.02098 0.02102 0.02108 0.02117 0.02131 0.02132 0.02136 0.02161 0.02244 0.02278 0.02704 0.02968 0.04687 0.13870 0.14855 0.15936 0.15995 0.15997 0.15999 0.16000 0.16001 0.16003 0.16019 0.16026 0.16058 0.18595 0.20704 0.22004 0.22078 0.22114 0.22633 0.23003 0.23544 0.23975 0.24399 0.24626 0.24668 0.25000 0.25005 0.25245 0.25381 0.25812 0.26852 0.29918 0.33028 0.33666 0.34108 0.34163 0.34504 0.34610 0.34693 0.34730 0.34778 0.34794 0.34835 0.34853 0.34869 0.35120 0.37450 0.38664 0.38921 0.39820 0.40740 0.41189 0.41390 0.41780 0.42623 0.42840 0.44302 0.45042 0.45667 0.45978 0.48143 0.48471 0.48980 0.49726 0.50119 0.53430 0.66856 0.97007 RFO step: Lambda=-1.52824460D-07. 1 2 0.00058792 0.00000055 0.00000017 0.00000013 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 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.42420 3.41653 2.37663 2.60235 2.67538 1.95129 2.48974 2.74583 2.73657 2.71922 2.70849 2.71100 2.65236 2.85317 2.64088 2.06895 2.63794 2.07200 2.69292 2.06888 2.63658 2.07212 2.06874 2.70192 2.07016 2.06944 2.68337 2.69248 2.77310 2.66012 2.06988 2.65399 2.06686 2.09608 2.66587 2.67409 2.06708 2.10815 2.11039 2.06312 2.05306 2.06380 2.05876 2.15966 2.08905 2.08515 2.10872 2.09507 2.16883 2.01929 2.11345 2.08821 2.08041 2.10733 2.07279 2.10292 2.11499 2.06756 2.10055 2.11216 2.06957 2.10135 2.09372 2.10296 2.08642 2.10567 2.09051 2.08688 2.14634 2.15252 1.98161 2.08972 2.10204 2.09118 2.07890 2.07976 2.12452 2.09974 2.10438 2.07907 2.09917 2.07414 2.10987 2.10058 2.14015 2.04246 2.06790 2.11637 2.09892 2.09835 2.10681 2.07802 2.11900 2.07290 2.09129 -3.06908 0.01215 0.07804 -3.14025 -3.00479 0.06011 -3.13440 0.00964 -0.03344 3.13220 3.06301 -0.05454 0.07287 -3.06895 -3.02076 0.12060 0.04485 -3.04563 3.13862 0.04814 -0.02078 3.13886 3.09643 -0.02712 0.02300 -3.13373 -3.09427 0.03219 -0.05941 3.09567 3.08240 -0.04571 -2.41706 0.80154 0.72431 -2.34027 -0.00270 -3.12707 3.08800 -0.03637 0.03634 -3.11877 -3.12361 0.00447 0.00404 -3.12417 3.13189 0.00368 0.02000 3.13757 -3.10618 0.01139 -0.03063 3.13484 3.09377 -0.02395 -0.00089 -3.14153 3.13867 -0.00198 -0.00048 3.13954 -3.13998 0.00004 -3.13810 0.00119 0.00140 3.14069 -3.13871 0.00182 0.00194 -3.14071 0.00093 3.14123 -3.13906 0.00124 -0.00194 3.13913 3.14074 -0.00138 3.14108 0.00000 0.00076 -3.14033 0.00004 0.00006 -0.00006 -0.00008 0.00002 0.00001 0.00014 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00015 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00002 -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 0.00012 0.00010 0.00010 0.00014 -0.00015 -0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 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0.00001 0.00003 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00019 -0.00018 0.00016 -0.00021 0.00003 0.00002 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00006 0.00014 -0.00013 -0.00033 0.00021 0.00005 0.00012 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00010 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00011 -0.00008 0.00001 0.00012 0.00014 -0.00027 0.00038 -0.00004 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00020 -0.00018 -0.00002 -0.00002 0.00004 -0.00001 0.00007 -0.00006 0.00006 -0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00005 0.00008 0.00003 0.00000 -0.00003 -0.00011 0.00013 -0.00001 0.00001 0.00001 -0.00001 -0.00009 0.00004 0.00005 0.00011 -0.00007 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-0.00004 0.00006 0.00001 0.00006 0.00001 -0.00001 0.00004 0.00009 0.00014 0.00000 0.00000 -0.00006 -0.00006 -0.00001 0.00000 -0.00008 -0.00007 0.00010 0.00010 -0.00004 -0.00004 -0.00013 -0.00008 0.00001 0.00006 0.00089 -0.00032 0.00075 -0.00046 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00007 0.00002 0.00002 -0.00005 -0.00006 -0.00003 -0.00005 0.00000 0.00002 0.00000 0.00002 3.42438 3.41677 2.37660 2.60216 2.67545 1.95132 2.48991 2.74589 2.73654 2.71920 2.70846 2.71097 2.65236 2.85314 2.64085 2.06894 2.63790 2.07199 2.69289 2.06885 2.63655 2.07210 2.06873 2.70186 2.07015 2.06942 2.68339 2.69252 2.77301 2.66005 2.06987 2.65397 2.06685 2.09605 2.66587 2.67401 2.06707 2.10829 2.11044 2.06292 2.05349 2.06376 2.05875 2.15972 2.08909 2.08513 2.10871 2.09506 2.16899 2.01914 2.11345 2.08823 2.08039 2.10734 2.07285 2.10285 2.11504 2.06752 2.10055 2.11218 2.06960 2.10131 2.09369 2.10291 2.08650 2.10569 2.09048 2.08688 2.14627 2.15254 1.98172 2.08972 2.10202 2.09120 2.07884 2.07980 2.12453 2.09975 2.10435 2.07908 2.09921 2.07415 2.10982 2.10070 2.13997 2.04251 2.06787 2.11639 2.09892 2.09833 2.10684 2.07801 2.11903 2.07285 2.09131 -3.06884 0.01213 0.07778 -3.13970 -3.00481 0.06090 -3.13508 0.01024 -0.03351 3.13217 3.06287 -0.05463 0.07300 -3.06859 -3.02057 0.12103 0.04494 -3.04546 3.13864 0.04824 -0.02080 3.13885 3.09637 -0.02717 0.02304 -3.13363 -3.09418 0.03234 -0.05949 3.09549 3.08209 -0.04611 -2.41770 0.80009 0.72391 -2.34149 -0.00274 -3.12704 3.08789 -0.03641 0.03640 -3.11875 -3.12356 0.00447 0.00403 -3.12413 3.13198 0.00382 0.02001 3.13757 -3.10624 0.01133 -0.03064 3.13483 3.09369 -0.02402 -0.00078 -3.14143 3.13863 -0.00202 -0.00062 3.13946 -3.13997 0.00010 -3.13721 0.00087 0.00215 3.14022 -3.13871 0.00181 0.00195 -3.14072 0.00100 3.14131 -3.13904 0.00126 -0.00199 3.13906 3.14071 -0.00143 3.14109 0.00002 0.00076 -3.14031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000022 0.002448 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.886293e-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 R37 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 17 17 18 18 19 19 20 21 22 22 21 23 15 5 15 31 20 7 8 9 10 12 11 15 14 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 32 22 33 34 23 23 35 1.812 1.808 1.2577 1.3771 1.4158 1.0326 1.3175 1.453 1.4481 1.439 1.4333 1.4346 1.4036 1.5098 1.3975 1.0948 1.3959 1.0965 1.425 1.0948 1.3952 1.0965 1.0947 1.4298 1.0955 1.0951 1.42 1.4248 1.4675 1.4077 1.0953 1.4044 1.0937 1.1092 1.4107 1.4151 1.0939 -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 = 0.0001|-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 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 5 5 15 4 7 7 8 6 6 10 6 6 11 6 6 14 7 7 13 8 8 13 7 7 16 10 10 11 9 9 16 3 3 4 12 12 14 18 18 19 17 17 21 17 17 22 5 5 17 1 1 18 19 19 23 2 2 21 4 4 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 31 31 20 8 9 9 10 12 12 11 15 15 14 24 24 13 25 25 13 26 26 16 27 27 11 28 28 16 29 29 4 8 8 14 30 30 19 20 20 21 32 32 22 33 33 17 34 34 18 23 23 23 35 35 21 22 22 120.7884 120.9164 118.2079 117.6319 118.2472 117.9585 123.7397 119.694 119.4704 120.821 120.0385 124.2649 115.6966 121.0916 119.6456 119.1989 120.7413 118.7621 120.4884 121.1799 118.4627 120.3528 121.0181 118.5777 120.3985 119.9616 120.491 119.5429 120.6462 119.7773 119.5693 122.9764 123.3304 113.538 119.7324 120.4378 119.8155 119.1124 119.1612 121.7263 120.3061 120.5721 119.1218 120.2737 118.8394 120.8868 120.3541 122.6215 117.0243 118.4818 121.2591 120.259 120.2267 120.7113 119.0619 121.4099 118.7682 119.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 31 5 5 31 31 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 15 15 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 32 32 17 17 33 33 1 1 18 18 19 19 35 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 5 15 15 15 15 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 20 20 3 8 3 8 17 34 10 12 10 12 11 15 11 15 14 24 14 24 13 25 13 25 16 27 16 27 13 26 13 26 3 4 3 4 16 29 16 29 11 28 11 28 10 28 10 28 14 30 14 30 12 30 12 30 21 32 21 32 22 33 22 33 5 34 5 34 1 23 1 23 23 35 23 35 2 22 2 22 2 21 2 -175.8452 0.6962 4.4714 -179.9232 -172.1616 3.4438 -179.5876 0.5522 -1.916 179.462 175.4973 -3.1246 4.1754 -175.8379 -173.077 6.9098 2.5697 -174.5015 179.8295 2.7583 -1.1906 179.8435 177.4124 -1.5536 1.3175 -179.5496 -177.2885 1.8443 -3.4038 177.369 176.6083 -2.6189 -138.4873 45.9251 41.5 -134.0876 -0.1547 -179.1677 176.9294 -2.0836 2.0821 -178.6923 -178.9698 0.2558 0.2314 -179.0016 179.4441 0.2111 1.1461 179.7695 -177.971 0.6524 -1.755 179.6129 177.26 -1.372 -0.0509 -179.9965 179.8323 -0.1133 -0.0277 179.8823 -179.9078 0.0022 -179.7997 0.0681 0.0803 179.9481 -179.835 0.1045 0.1114 -179.9492 0.053 179.9794 -179.8551 0.0712 -0.1111 179.8588 179.9511 -0.079 179.9709 0.0002 0.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.1113999999998 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,22,18,20,17,7,6,8,23,21,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s3s4s8;s12s14;;s17;s17;s5s17;s1s18;s19;s2s21s22;s9;s10;s11;s12;s13;s14;s16;s4;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111883 0.000000 8.982810 8.837456 0.000000 7.471190 8.080423 2.330025 0.000000 6.338537 6.733404 2.763563 1.363575 0.000000 10.413316 11.091101 3.379800 3.197377 4.459099 0.000000 11.612976 12.443534 4.646404 4.463524 5.781463 1.420661 0.000000 9.874985 10.404637 2.412637 2.411013 3.687406 1.433092 2.450191 0.000000 9.995401 10.632277 3.633357 3.361255 4.372450 1.431881 2.458439 2.513434 0.000000 12.243580 13.087061 5.094061 5.007055 6.359801 2.463518 1.430750 2.805665 3.767140 0.000000 10.606640 11.163687 3.192860 3.311431 4.540206 2.446641 2.819177 1.376175 3.766763 2.424637 0.000000 12.332626 13.266936 5.777068 5.520865 6.775517 2.460736 1.431940 3.760850 2.815074 2.494567 4.251069 0.000000 11.792176 12.513105 4.517121 4.552779 5.850307 2.831164 2.436037 2.425841 4.262581 1.372975 1.422954 3.747249 0.000000 10.812604 11.571291 4.959826 4.640858 5.592580 2.433446 2.816847 3.757408 1.371988 4.247475 4.879985 2.426350 5.078026 0.000000 8.737995 9.013268 1.202838 1.436487 2.407602 2.540162 3.829487 1.501054 2.955437 4.306299 2.479140 5.000857 3.795682 4.327404 0.000000 11.971561 12.875648 5.902947 5.591179 6.697253 2.821944 2.434010 4.254401 2.430177 3.744494 5.079594 1.371627 4.869926 1.426119 5.194987 0.000000 3.997143 4.512430 4.985924 3.658298 2.394635 6.725258 8.022355 6.054879 6.431007 8.635828 6.845203 8.898207 8.128863 7.475093 4.799252 8.662010 0.000000 2.691715 4.002061 6.344292 4.784743 3.655355 7.777966 9.007628 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1.094843 4.681364 4.182684 3.927606 4.960865 2.155113 2.777686 3.442716 5.232227 6.133664 5.898884 3.963839 7.411280 7.215546 7.887498 0.000000 13.295757 14.379719 6.205428 6.172037 7.540901 3.482726 2.183768 3.945195 4.659201 1.096456 3.441816 2.709619 2.168865 4.899156 5.448852 4.100128 9.765455 10.684416 10.418045 8.316661 12.059032 11.821435 12.583049 5.625015 0.000000 11.044438 11.325791 2.644664 3.802904 4.788481 3.454328 3.935386 2.152507 4.689593 3.434824 1.094806 5.369650 2.192272 5.909950 2.611059 6.201210 7.102264 8.315587 7.301219 5.910494 9.500748 8.627236 9.644097 4.883421 4.348527 0.000000 12.917409 14.332619 7.048524 6.405323 7.739476 3.480493 2.182976 4.670718 3.930730 2.706989 4.896588 1.096518 4.097954 3.442994 6.058387 2.167316 9.728384 10.464983 10.559831 8.281933 11.856027 11.936391 12.535868 5.023613 2.459093 5.974998 0.000000 12.991594 13.626095 5.004396 5.683450 6.901754 3.961968 3.454710 3.446748 5.396327 2.167456 2.183477 4.658051 1.094730 6.197808 4.649760 5.894804 9.212640 10.299498 9.610501 7.879621 11.582331 10.973463 11.892962 6.038300 2.507711 2.518061 4.800500 0.000000 9.813751 11.223135 6.171141 4.807981 5.654073 3.460173 3.938758 4.704142 2.161871 5.370233 5.916105 3.430722 6.200087 1.095483 5.148910 2.188671 7.033028 7.589677 7.900114 5.851116 8.845974 9.109647 9.539532 2.475904 5.974779 6.839013 4.342934 7.274965 0.000000 11.895979 13.498103 7.493014 6.368146 7.496129 3.964405 3.457858 5.411612 3.442533 4.657764 6.201282 2.166553 5.894241 2.191025 6.416590 1.095099 9.113316 9.664598 10.040544 7.787405 10.995929 11.323503 11.764252 4.336938 4.800482 7.277355 2.504872 6.816837 2.514989 0.000000 7.565431 8.641884 3.246975 1.032578 2.103284 2.745617 3.991052 2.552147 2.654762 4.806092 3.720748 4.817141 4.710164 3.785651 2.110106 4.738820 3.999896 4.893560 4.860691 2.534376 6.261347 6.232982 6.834723 2.325976 5.807554 4.163660 5.814511 5.664240 4.267107 5.693023 0.000000 2.876015 4.977558 6.827714 4.891231 4.026017 7.399597 8.595798 7.241507 6.768555 9.497846 8.318410 9.089719 9.388120 7.406359 6.268988 8.560526 2.190496 1.095336 3.452134 2.713321 2.163809 3.919046 3.429777 6.041948 10.434319 8.465993 10.067041 10.254619 7.228518 9.190053 4.756242 0.000000 5.728909 4.959371 4.195181 3.877743 2.560259 6.787088 8.207621 5.992344 6.520829 8.821214 6.840536 9.160134 8.233681 7.683731 4.504079 8.940171 2.174779 3.438136 1.093735 2.739451 3.917314 2.178476 3.441565 5.579165 9.911153 6.565628 10.208983 8.956023 7.768608 9.849977 4.660670 4.351067 0.000000 5.254415 6.678041 4.748454 2.570115 2.131145 5.002491 6.218597 4.831716 4.519384 7.091946 5.938594 6.832559 6.985299 5.346974 3.982502 6.461797 2.205200 2.675241 3.498865 1.109197 4.080366 4.658050 4.893853 3.877738 8.053375 6.184309 7.826805 7.884177 5.414411 7.233488 2.328852 2.427458 3.834688 0.000000 4.983882 2.885830 6.658444 6.328812 4.963566 9.265439 10.692332 8.514186 8.879663 11.336003 9.341887 11.582840 10.739047 9.936729 7.028292 11.252923 3.450021 3.917538 2.176716 4.699430 3.429913 1.093850 2.168572 7.884131 12.423016 9.003737 12.644668 11.429615 9.865576 12.095038 7.006268 5.012693 2.524539 5.630797 0.000000 0.5495131 0.0672749 0.0623176 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= 252 252 252 252 252 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 73670 LenC2= 11094 LenP2D= 34640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.40D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1796.21859784704 -1796.10518697074 0.113410876299 -1796.48234324869 -0.377156277957 -1796.45623480727 0.026108441427 -1796.57644686928 -0.120212062014 -1796.59856760934 -0.022120740057 -1796.60135077207 -0.002783162728 -1796.60166733166 -0.000316559593 -1796.60177190965 -0.000104577992 -1796.60191413443 -0.000142224782 -1796.60191196237 0.000002172065 -1796.60191517589 -0.000003213522 -1796.60191510838 0.000000067509 -1796.60191524752 -0.000000139140 -1796.60191525522 -0.000000007701 -1796.60191525579 -0.000000000573 -1796.60191525588 -0.000000000087 -1796.60191525586 0.000000000025 -1796.60191526 18 1.790913300253e+03 -7.956855747046e+03 2.504070102582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53581107e+00 4.09182232e-01 1.46951981e+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 34 35 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029728740 0.016474775 0.034221102 0.045456905 0.001355128 -0.015840437 0.018386336 -0.021660325 -0.068839938 -0.006607592 -0.003204139 -0.008745425 0.001187881 -0.000237421 -0.002023840 0.010814296 0.000737337 -0.003491924 -0.015273739 -0.000065032 0.006449012 0.006334618 0.009182168 -0.006384769 0.010859971 -0.012747831 -0.002068176 -0.009666487 0.012972037 0.001660589 -0.005514284 -0.014375662 0.004307127 -0.006027403 -0.014414056 0.005372750 0.005429900 -0.015825548 0.000623631 -0.006762264 0.015946580 -0.000449954 -0.008995422 0.023512376 0.072872874 0.003303340 0.016202699 -0.004517616 -0.015476400 0.000661936 0.008829627 -0.002331702 -0.000331620 0.000454392 -0.005476782 -0.005369339 -0.013197674 0.015415337 0.000371836 -0.005594833 -0.020445473 -0.008272304 -0.014781041 -0.005306433 -0.002997782 -0.006429361 -0.024953445 -0.001914806 0.005293747 0.002894214 0.000458500 -0.001369912 -0.003509762 -0.000168951 0.001455570 0.002407701 -0.000984287 -0.000873443 -0.004260317 -0.000126981 0.001686709 -0.002110050 -0.002688630 0.001529543 0.001986878 0.002610798 -0.001483734 -0.002919158 0.002913694 0.000609004 -0.002492024 -0.000164599 0.002001908 -0.000638087 0.000964618 0.003018399 -0.000588368 0.000746685 0.002402602 -0.006224229 0.000609459 0.004330478 0.001373306 -0.000171312 -0.001026988 0.072872874 0.014223801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1796.62173736340 -1796.62177029163 -0.000032928227 -1796.62176955144 0.000000740192 -1796.62177049110 -0.000000939665 -1796.62177052638 -0.000000035273 -1796.62177053913 -0.000000012756 -1796.62177054032 -0.000000001186 -1796.62177054029 0.000000000025 -1796.62177054036 -0.000000000066 -1796.62177054 9 1.789732561199e+03 -7.911840146965e+03 2.482146915298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717571 -100.717520 -18.750827 -14.079244 -14.060537 -10.019432 -9.988696 -9.987651 -9.962666 -9.946708 -9.943125 -9.940442 -9.937431 -9.936952 -9.936854 -9.928074 -9.926850 -9.926320 -9.925727 -9.925164 -9.925108 -9.924645 -9.924540 -9.196502 -9.196429 -7.022627 -7.022518 -7.008483 -7.008437 -7.007857 -7.007734 -0.979888 -0.935256 -0.842638 -0.817847 -0.802369 -0.787962 -0.772162 -0.764314 -0.725978 -0.702994 -0.690930 -0.686254 -0.674434 -0.622370 -0.589081 -0.580400 -0.573697 -0.569388 -0.558041 -0.540263 -0.501464 -0.489475 -0.477139 -0.471461 -0.459948 -0.442827 -0.433037 -0.429823 -0.420284 -0.407064 -0.402707 -0.401569 -0.397055 -0.390049 -0.381444 -0.372302 -0.370380 -0.365312 -0.353045 -0.348623 -0.340358 -0.338797 -0.316483 -0.314013 -0.309218 -0.307597 -0.302411 -0.290167 -0.275654 -0.271153 -0.256194 -0.252260 -0.241857 -0.240337 -0.223516 -0.211764 -0.207530 -0.108955 -0.090175 -0.064409 -0.061304 -0.051553 -0.050725 -0.021559 -0.003423 0.008163 0.029927 0.042763 0.077272 0.079948 0.090147 0.096178 0.104264 0.108185 0.112317 0.118723 0.121346 0.129095 0.133841 0.137496 0.141338 0.153819 0.174333 0.182763 0.188856 0.193457 0.198832 0.206038 0.208904 0.210628 0.214933 0.236231 0.240076 0.245030 0.247857 0.254628 0.265174 0.271789 0.281646 0.283553 0.285487 0.297062 0.298624 0.313616 0.316183 0.320871 0.324741 0.329615 0.332018 0.337884 0.340827 0.348450 0.349758 0.353181 0.354904 0.359169 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00995 1.09244 0.92316 1.79655 1.79582 1.79495 0.22760 0.22809 0.22804 0.84660 0.83270 0.82296 0.82496 0.83633 0.81150 0.74384 1.22400 0.97482 1.00996 1.09314 0.92143 1.78201 1.80294 1.80236 0.22885 0.22743 0.22734 0.66037 0.92442 0.91859 0.55942 0.96029 0.93965 1.13254 0.85913 0.97883 0.85753 1.30893 1.03151 1.02809 0.41933 0.29913 0.28725 1.15924 0.83103 0.83607 0.73245 0.91270 1.10427 1.06312 0.12154 0.34771 0.30266 1.15988 0.83012 0.90088 0.77463 0.84171 0.97473 1.05117 -0.04605 0.21889 0.22836 1.17435 0.81375 0.74945 0.49617 0.89289 0.91516 0.79255 -0.10068 -0.05727 0.13303 1.17436 0.81382 0.75536 0.44504 0.89142 0.92679 0.78712 -0.25233 -0.07472 0.13721 1.17432 0.81383 0.74956 0.46411 0.88393 0.92391 0.80385 -0.04012 -0.13678 0.21013 1.17436 0.81398 0.75048 0.55611 0.91368 0.91129 0.79381 0.22934 0.02262 0.23072 1.17440 0.81399 0.75534 0.56090 0.91425 0.91976 0.77345 0.19164 0.09506 0.23150 1.17441 0.81399 0.75572 0.57317 0.89882 0.94641 0.75871 0.09662 0.15904 0.20684 1.17439 0.81399 0.75347 0.56100 0.91348 0.91732 0.77965 0.19167 0.08205 0.23673 1.17440 0.81413 0.75427 0.53108 0.89541 0.94132 0.77494 0.04598 0.09558 0.21101 1.17442 0.81412 0.75524 0.53614 0.88719 0.93974 0.77588 0.04164 0.11676 0.20874 1.17451 0.81394 0.78641 0.28599 0.89724 0.79385 0.79977 0.12254 0.10606 0.10798 1.17441 0.81414 0.75461 0.53520 0.88891 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-0.000853 -0.202263 -0.410797 0.065687 0.190606 0.395941 0.153254 -0.396401 -0.430272 -0.383722 -0.423768 -0.238125 -0.249859 0.111714 -0.243477 0.488519 -0.373322 -0.374469 -0.383739 -0.063348 -0.190959 -0.096455 0.271295 0.243985 0.271097 0.241917 0.237299 0.233709 0.234779 0.313002 0.254373 0.292457 0.214613 0.261906 0.00000 -1.87993671e+00 8.96630301e-01 1.19978913e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7783 2.2790 3.0496 6.1095 -147.8519 -142.0030 -150.4292 -6.0929 -12.1288 -3.3005 -1.0905 4.7583 -3.6678 -6.0929 -12.1288 -3.3005 -602.7392 -27.9895 -27.9979 -145.4990 -61.9241 0.1199 -73.0472 -5.4895 3.4776 15.8313 -19083.7686 -1803.1550 -801.8767 -826.9717 -506.6026 -624.4321 -293.4218 1.5930 -264.6247 -3271.4515 -3288.2845 -489.6633 -41.9192 -40.4256 -227.1104 0 -1796.6217705 9.61E-9 4.166E-5 -0.8107509,3.5376939,-2.726943,-4.5299432,-9.0174477,-2.453824 C01 [X(C18H12Cl2N2O1)] -1.8799367 0.8966303 1.1997891 @ 0.000019876 0.000022634 0.000032592 0.000062500 -0.000004484 -0.000019053 -0.000015324 0.000071473 0.000015541 0.000121001 -0.000014961 -0.000108791 -0.000215974 -0.000018262 0.000043224 0.000030393 0.000004361 -0.000007159 -0.000018485 -0.000013711 0.000011823 -0.000022364 0.000047311 -0.000041047 -0.000014980 0.000002572 0.000008158 0.000009013 -0.000001185 -0.000009880 0.000009829 0.000007584 -0.000000760 0.000008679 0.000004821 -0.000006986 -0.000000019 0.000002546 0.000001212 -0.000007663 -0.000019931 0.000012808 -0.000027233 -0.000131460 0.000062515 0.000007854 -0.000009480 -0.000002943 -0.000040316 0.000003720 0.000021530 0.000051257 0.000014955 0.000019702 0.000023186 0.000006653 0.000014894 0.000165969 0.000101740 -0.000001034 -0.000048746 -0.000041894 -0.000041750 0.000025350 0.000004500 -0.000005324 -0.000106504 -0.000005927 0.000012188 -0.000004734 0.000004623 0.000002616 0.000007337 -0.000011535 -0.000003625 -0.000008617 0.000014666 -0.000011535 0.000012863 0.000004726 0.000001447 -0.000005715 0.000010248 -0.000000661 -0.000001034 -0.000006892 0.000005787 0.000002408 -0.000009696 0.000004111 -0.000018745 -0.000000428 0.000002665 -0.000000682 -0.000012109 -0.000008067 0.000004712 0.000001026 -0.000004044 -0.000002779 -0.000035139 -0.000003139 -0.000002313 0.000006935 0.000002986 331.1113999999998 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,22,18,20,17,7,6,8,23,21,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s3s4s8;s12s14;;s17;s17;s5s17;s1s18;s19;s2s21s22;s9;s10;s11;s12;s13;s14;s16;s4;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000271948 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.1113999999998 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,22,18,20,17,7,6,8,23,21,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s3s4s8;s12s14;;s17;s17;s5s17;s1s18;s19;s2s21s22;s9;s10;s11;s12;s13;s14;s16;s4;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5966.inp" -scrdir="/scratch/" chk=000271948-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 000271948 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000236 0.000061 0.081824 0.028135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.642827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.3389335187 270 624 270 88 88 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 35 35 35 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 0 331.1113999999998 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,22,18,20,17,7,6,8,23,21,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s3s4s8;s12s14;;s17;s17;s5s17;s1s18;s19;s2s21s22;s9;s10;s11;s12;s13;s14;s16;s4;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293220 0.000000 9.195187 9.117753 0.000000 7.554678 8.229815 2.350388 0.000000 6.462845 6.881163 2.809452 1.377103 0.000000 10.211915 11.171160 3.676595 3.051431 4.389103 0.000000 11.448677 12.559406 4.884813 4.415716 5.779766 1.453031 0.000000 9.976080 10.620174 2.438857 2.447703 3.742822 1.448129 2.489999 0.000000 9.526324 10.607245 4.177734 3.059030 4.191540 1.438951 2.478383 2.546059 0.000000 12.343351 13.328215 5.129426 5.107336 6.470934 2.495770 1.433274 2.848871 3.791188 0.000000 11.019396 11.550661 2.933630 3.573726 4.770799 2.470222 2.840614 1.403568 3.807498 2.442599 0.000000 11.931514 13.278262 6.135578 5.392488 6.706025 2.494082 1.434602 3.803042 2.834362 2.493862 4.274960 0.000000 12.161586 12.880185 4.339131 4.781827 6.061425 2.867401 2.459335 2.464095 4.302193 1.395935 1.425032 3.770359 0.000000 10.123191 11.461328 5.566438 4.346106 5.396233 2.469917 2.843721 3.815167 1.397495 4.275833 4.937104 2.443291 5.129790 0.000000 8.856714 9.227799 1.257659 1.415752 2.428308 2.615090 3.911110 1.509835 3.101341 4.353219 2.467258 5.106110 3.803517 4.497310 0.000000 11.328145 12.784429 6.422722 5.370196 6.552486 2.869401 2.463246 4.316529 2.456490 3.771603 5.132982 1.395219 4.921152 1.429796 5.345430 0.000000 4.107890 4.642774 5.093016 3.668753 2.417300 6.584647 7.942166 6.110295 6.112437 8.729075 7.132911 8.688905 8.388130 7.065098 4.844853 8.311998 0.000000 2.774471 4.121788 6.450502 4.794687 3.692049 7.549834 8.839476 7.230236 6.965266 9.693059 8.280440 9.449488 9.458319 7.740857 6.082929 8.965447 1.419978 0.000000 4.635424 4.096789 5.043309 4.260342 2.883478 7.236668 8.647265 6.573134 6.848458 9.344034 7.497572 9.505409 8.849630 7.908411 5.146156 9.188806 1.424797 2.452558 0.000000 5.256579 6.110127 4.118502 2.305473 1.317513 5.160520 6.493190 4.746788 4.754202 7.290968 5.818695 7.252867 7.015779 5.756449 3.610110 6.944016 1.467460 2.490076 2.526354 0.000000 1.812007 2.813760 7.514737 6.076566 4.868129 8.897982 10.213473 8.523472 8.293060 11.054434 9.544496 10.831611 10.767003 9.059588 7.294135 10.317082 2.452594 1.407674 2.823672 3.785490 0.000000 4.128069 2.780941 6.349335 5.662980 4.286663 8.631581 10.044999 7.972515 8.192280 10.747697 8.873290 10.877087 10.235338 9.199463 6.533074 10.507911 2.453578 2.823807 1.404433 3.806971 2.445008 0.000000 2.815387 1.807951 7.477042 6.444015 5.110744 9.381436 10.760764 8.853252 8.840042 11.536429 9.812453 11.485918 11.121711 9.721149 7.491401 11.024570 2.835107 2.443979 2.444551 4.302319 1.410719 1.415070 0.000000 8.710121 9.631596 3.749454 2.508780 3.402697 2.197220 3.473995 2.796733 1.094844 4.681364 4.182683 3.927607 4.960864 2.155113 2.777686 3.442717 5.232228 6.133664 5.898883 3.963839 7.411281 7.215547 7.887498 0.000000 13.295758 14.379719 6.205428 6.172037 7.540901 3.482726 2.183768 3.945195 4.659201 1.096457 3.441816 2.709618 2.168865 4.899156 5.448853 4.100129 9.765456 10.684416 10.418045 8.316661 12.059033 11.821435 12.583049 5.625015 0.000000 11.044438 11.325790 2.644664 3.802904 4.788480 3.454328 3.935386 2.152507 4.689593 3.434823 1.094806 5.369650 2.192273 5.909950 2.611059 6.201211 7.102264 8.315587 7.301219 5.910494 9.500748 8.627236 9.644097 4.883421 4.348527 0.000000 12.917410 14.332619 7.048524 6.405323 7.739476 3.480494 2.182977 4.670718 3.930730 2.706989 4.896587 1.096518 4.097953 3.442994 6.058387 2.167317 9.728385 10.464983 10.559831 8.281933 11.856028 11.936392 12.535868 5.023614 2.459092 5.974998 0.000000 12.991595 13.626095 5.004396 5.683451 6.901754 3.961967 3.454710 3.446748 5.396327 2.167456 2.183477 4.658050 1.094730 6.197808 4.649761 5.894804 9.212641 10.299498 9.610501 7.879620 11.582331 10.973464 11.892962 6.038299 2.507711 2.518062 4.800499 0.000000 9.813752 11.223135 6.171142 4.807981 5.654074 3.460174 3.938758 4.704142 2.161871 5.370234 5.916105 3.430723 6.200086 1.095483 5.148911 2.188671 7.033029 7.589677 7.900114 5.851117 8.845974 9.109648 9.539532 2.475905 5.974779 6.839013 4.342934 7.274965 0.000000 11.895980 13.498103 7.493014 6.368146 7.496129 3.964405 3.457858 5.411612 3.442533 4.657763 6.201281 2.166553 5.894241 2.191025 6.416590 1.095099 9.113317 9.664599 10.040544 7.787405 10.995930 11.323504 11.764252 4.336938 4.800481 7.277355 2.504872 6.816836 2.514989 0.000000 7.565430 8.641883 3.246975 1.032577 2.103284 2.745617 3.991052 2.552147 2.654762 4.806092 3.720748 4.817141 4.710164 3.785652 2.110105 4.738821 3.999896 4.893559 4.860690 2.534375 6.261347 6.232981 6.834722 2.325976 5.807554 4.163660 5.814512 5.664240 4.267108 5.693024 0.000000 2.876014 4.977558 6.827714 4.891230 4.026017 7.399598 8.595798 7.241507 6.768556 9.497846 8.318410 9.089719 9.388120 7.406359 6.268988 8.560527 2.190496 1.095336 3.452133 2.713321 2.163809 3.919046 3.429776 6.041949 10.434320 8.465993 10.067042 10.254620 7.228519 9.190054 4.756242 0.000000 5.728909 4.959371 4.195181 3.877743 2.560259 6.787088 8.207621 5.992344 6.520829 8.821213 6.840535 9.160135 8.233681 7.683731 4.504078 8.940171 2.174779 3.438136 1.093735 2.739451 3.917314 2.178476 3.441565 5.579165 9.911153 6.565628 10.208983 8.956023 7.768608 9.849977 4.660669 4.351067 0.000000 5.254416 6.678041 4.748453 2.570113 2.131145 5.002490 6.218596 4.831715 4.519384 7.091946 5.938593 6.832559 6.985298 5.346974 3.982502 6.461797 2.205201 2.675241 3.498865 1.109197 4.080367 4.658051 4.893853 3.877738 8.053375 6.184309 7.826805 7.884177 5.414412 7.233488 2.328851 2.427458 3.834687 0.000000 4.983881 2.885830 6.658444 6.328812 4.963565 9.265439 10.692331 8.514185 8.879663 11.336003 9.341886 11.582840 10.739047 9.936729 7.028292 11.252923 3.450020 3.917537 2.176716 4.699429 3.429913 1.093849 2.168572 7.884131 12.423016 9.003737 12.644667 11.429614 9.865576 12.095038 7.006267 5.012692 2.524538 5.630797 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,22,18,20,17,7,6,8,23,21,15,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s3s4s8;s12s14;;s17;s17;s5s17;s1s18;s19;s2s21s22;s9;s10;s11;s12;s13;s14;s16;s4;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5495131 0.0672749 0.0623176 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= 14535 NPrTT= 73670 LenC2= 11094 LenP2D= 34640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.40D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1796.25844743197 -1795.50475210383 0.753695328131 -1796.12882135980 -0.624069255961 -1796.57613734652 -0.447315986728 -1796.56953531519 0.006602031330 -1796.61274276749 -0.043207452294 -1796.62133797464 -0.008595207150 -1796.62160485549 -0.000266880851 -1796.62165540911 -0.000050553620 -1796.62166455961 -0.000009150506 -1796.62172809436 -0.000063534744 -1796.62172505446 0.000003039898 -1796.62172891388 -0.000003859421 -1796.62172887309 0.000000040796 -1796.62172899608 -0.000000122999 -1796.62172901172 -0.000000015635 -1796.62172901231 -0.000000000589 -1796.62172901241 -0.000000000099 -1796.62172901245 -0.000000000038 -1796.62172901 19 1.789732966549e+03 -7.911840847496e+03 2.482147218416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211238. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.27D+03 2.58D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.88D+02 3.40D+00. 105 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.41D+00 1.36D-01. 105 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.93D-03 6.29D-03. 93 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 6.30D-07 7.02D-05. 23 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.85D-11 7.11D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 7.32D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 539 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.676 8.645 246.309 -24.218 -3.466 126.725 771.998 47.349 560.668 -62.183 -0.536 235.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3173.700S 2018-03-15T07:12:41.000+01:00 -100.71757 -100.71752 -18.75083 -14.07925 -14.06054 -10.01943 -9.98869 -9.98765 -9.96267 -9.94671 -9.94312 -9.94044 -9.93742 -9.93695 -9.93685 -9.92807 -9.92685 -9.92631 -9.92572 -9.92515 -9.92510 -9.92464 -9.92454 -9.19650 -9.19643 -7.02262 -7.02252 -7.00848 -7.00844 -7.00786 -7.00773 -0.97989 -0.93526 -0.84264 -0.81784 -0.80237 -0.78796 -0.77216 -0.76430 -0.72598 -0.70299 -0.69093 -0.68625 -0.67443 -0.62237 -0.58908 -0.58040 -0.57369 -0.56938 -0.55804 -0.54026 -0.50146 -0.48947 -0.47714 -0.47146 -0.45994 -0.44283 -0.43304 -0.42982 -0.42029 -0.40706 -0.40271 -0.40157 -0.39706 -0.39005 -0.38144 -0.37230 -0.37038 -0.36531 -0.35304 -0.34862 -0.34036 -0.33880 -0.31648 -0.31401 -0.30921 -0.30760 -0.30241 -0.29017 -0.27565 -0.27115 -0.25620 -0.25226 -0.24186 -0.24034 -0.22352 -0.21176 -0.20753 -0.10896 -0.09018 -0.06441 -0.06130 -0.05155 -0.05072 -0.02156 -0.00342 0.00816 0.02993 0.04276 0.07727 0.07995 0.09016 0.09619 0.10426 0.10819 0.11232 0.11872 0.12134 0.12909 0.13384 0.13750 0.14134 0.15381 0.17433 0.18275 0.18885 0.19345 0.19883 0.20604 0.20887 0.21061 0.21493 0.23621 0.24008 0.24504 0.24788 0.25464 0.26520 0.27183 0.28166 0.28359 0.28550 0.29709 0.29866 0.31363 0.31617 0.32088 0.32476 0.32961 0.33201 0.33792 0.34084 0.34846 0.34977 0.35319 0.35491 0.35917 0.36762 0.37067 0.37119 0.37433 0.37995 0.38556 0.38692 0.38853 0.39364 0.39793 0.40734 0.41103 0.41617 0.41724 0.42680 0.43227 0.44238 0.44476 0.45078 0.46109 0.46641 0.48469 0.48853 0.49637 0.50964 0.51818 0.52351 0.54040 0.54706 0.55557 0.56981 0.57697 0.59301 0.59969 0.60473 0.61448 0.61957 0.62502 0.63211 0.64326 0.65622 0.65730 0.67105 0.67464 0.70659 0.70946 0.71018 0.72477 0.73758 0.74730 0.76185 0.76424 0.80021 0.81599 0.82844 0.84866 0.84912 0.88020 0.89087 0.90722 0.91974 0.93159 0.93827 0.94685 0.95303 0.96261 0.97751 0.98272 0.98960 1.02013 1.02930 1.04552 1.06570 1.09429 1.10340 1.11291 1.15097 1.15935 1.16999 1.18153 1.21068 1.21493 1.22728 1.25422 1.27597 1.29938 1.33662 1.41913 1.42724 1.45792 1.52281 1.69081 5.84463 5.84691 5.88099 5.88580 5.90936 5.94567 8.73449 8.89445 22.23601 22.25253 22.45788 22.47605 22.51554 22.54405 22.55245 22.56855 22.57884 22.59752 22.63309 22.65211 22.67852 22.68137 22.70725 22.74773 22.75576 22.77353 31.40630 31.51712 41.54780 217.62997 217.80720 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.014286 -0.000861 -0.202242 -0.410788 0.065726 0.190558 0.395972 0.153410 -0.396440 -0.430286 -0.383782 -0.423781 -0.238092 -0.249832 0.111631 -0.243506 0.488547 -0.373150 -0.374640 -0.383693 -0.063449 -0.190906 -0.096465 0.271302 0.243988 0.271108 0.241913 0.237267 0.233700 0.234792 0.312996 0.254312 0.292500 0.214597 0.261880 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 20 21 22 23 Cl Cl O N N C C C C C C C C C C C C C C C C C C -0.014286 -0.000861 -0.202242 -0.097792 0.065726 0.190558 0.395972 0.153410 -0.125138 -0.186298 -0.112674 -0.181868 -0.000825 -0.016132 0.111631 -0.008715 0.488547 -0.118837 -0.082139 -0.169096 -0.063449 0.070974 -0.096465 0.00000 -1.80659847e+00 1.42419575e+00 6.96417095e-01 4.56675966e+02 8.64547810e+00 2.46309297e+02 -2.42176823e+01 -3.46643114e+00 1.26725129e+02 -10.4154 -3.5143 -1.4969 0.0014 0.0019 0.0025 16.3713 21.8021 28.6891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1480 21.6716 28.6821 53.8416 72.1507 86.0527 129.8815 148.1087 165.5538 176.4285 185.6666 190.9526 225.5822 231.7905 272.7476 308.2870 327.4241 358.7036 367.5456 396.3751 407.7673 439.4732 440.7741 450.9275 472.0905 506.1774 521.3715 534.1260 576.1147 580.8839 635.7435 641.5507 653.1228 656.6157 706.7871 715.3309 722.0823 758.1826 785.8387 788.5486 790.5554 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