Gaussian 09 GINC-KIMIK2110 CBGUSER 000146706 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.61816099999976 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,20,21,18,19,22,11,5,6,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.4/rA:36ClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5;s6;s3;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32468.inp" -scrdir="/scratch/" chk=000146706.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146706 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 31 16 16 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 1 1 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 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 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 R37 R38 1 2 2 2 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 3 4 5 6 11 7 9 8 10 12 23 13 24 14 25 15 26 18 19 16 27 17 28 16 29 17 30 31 32 20 33 21 34 22 35 22 36 1.721 1.6304 1.5117 1.7805 1.7771 1.361 1.388 1.3879 1.3896 1.3895 1.3948 1.0858 1.3948 1.0853 1.3949 1.0851 1.3949 1.0855 1.3947 1.395 1.3948 1.0861 1.3946 1.0862 1.3949 1.086 1.395 1.086 1.086 1.086 1.3949 1.0821 1.3948 1.0866 1.395 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 3 3 3 4 4 5 2 2 2 7 2 2 8 5 5 12 6 6 13 5 5 14 6 6 15 3 3 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 1 1 20 2 2 2 2 2 2 3 5 5 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 4 5 6 5 6 6 11 7 9 9 8 10 10 12 23 23 13 24 24 14 25 25 15 26 26 18 19 19 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 20 33 33 21 34 34 22 35 35 22 36 36 20 21 21 110.4878 104.1715 105.6989 113.141 115.4417 107.046 126.1982 119.5135 119.475 121.0115 119.6289 119.6032 120.7679 119.4982 120.7828 119.7187 119.6153 121.0777 119.3054 119.4867 121.6027 118.9095 119.6146 120.948 119.4373 119.9961 119.9983 120.0056 119.9976 119.9976 120.0047 120.0028 119.9966 120.0005 120.0027 120.0104 119.9868 119.9932 120.0078 119.999 120.0033 119.9974 119.9992 120.0063 120.0002 119.9934 119.9949 123.0481 116.9516 120.0021 120.2972 119.7008 120.0049 119.2285 120.7664 119.9971 119.1937 120.8092 119.9987 120.0058 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 3 3 19 19 3 3 18 18 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 33 33 11 11 34 34 18 18 35 35 19 19 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 11 11 7 9 7 9 7 9 8 10 8 10 8 10 18 19 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 20 33 20 33 21 34 21 34 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 32 22 35 22 35 22 36 22 36 1 21 1 21 1 20 1 20 58.1957 -179.9981 -67.3526 -158.3297 21.6351 -38.2967 141.6681 89.9966 -90.0386 -50.6118 129.3473 -173.0456 6.9134 60.0086 -120.0323 -0.008 -179.9919 179.9792 -0.2034 0.015 179.8323 -179.9739 0.4067 -0.0096 -179.629 179.9794 0.4563 0.0208 -179.5022 -179.965 0.1412 -0.0064 -179.9002 -0.0111 179.9383 -179.8304 0.119 -0.0216 -179.8948 179.51 -0.3632 0.0004 -179.9043 179.6301 -0.2746 -0.0073 -179.9838 179.8882 -0.0884 -179.9866 -0.8676 -0.0027 179.1163 179.9902 -0.0185 0.0063 179.9977 0.0021 179.9685 -179.9473 0.0192 0.0081 -179.9654 179.8813 -0.0922 0.0033 -179.9632 179.908 -0.0584 0.0064 179.9799 179.9829 -0.0436 -0.0071 179.8291 -179.1787 0.6575 -0.0001 -179.9982 -179.9915 0.0104 179.9941 0.0133 0.1604 -179.8204 -179.9905 -0.0096 0.0075 179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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= 14196 NPrTT= 71378 LenC2= 12221 LenP2D= 38081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00374 0.01190 0.01788 0.01922 0.01943 0.02124 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02164 0.02165 0.02169 0.02175 0.02178 0.02181 0.02195 0.02203 0.02211 0.02231 0.02239 0.02273 0.07384 0.10046 0.11808 0.15520 0.15565 0.15934 0.15972 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16019 0.16035 0.16307 0.18777 0.21441 0.21942 0.22000 0.22001 0.22012 0.22160 0.22272 0.23138 0.23497 0.23923 0.24683 0.24939 0.25018 0.26810 0.27625 0.27841 0.30945 0.33041 0.35161 0.35171 0.35224 0.35261 0.35272 0.35275 0.35277 0.35281 0.35306 0.35326 0.35349 0.35373 0.35544 0.36042 0.42332 0.42384 0.42403 0.42706 0.42814 0.42861 0.46165 0.46459 0.46481 0.46483 0.46487 0.46535 0.46833 0.46991 0.47095 0.47284 0.47480 0.50937 0.54677 0.67840 RFO step: Lambda=-3.29334331D-08. 1 2 3 0.00179775 0.00000158 0.00000000 0.00000094 0.00000002 0.00000002 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 R38 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 A61 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 D85 D86 D87 D88 D89 3.45253 3.36366 3.03118 3.49969 3.51807 2.67339 2.67342 2.67245 2.67295 2.67259 2.66947 2.07071 2.66857 2.07032 2.66909 2.06781 2.66978 2.07079 2.67667 2.67180 2.67250 2.06947 2.67434 2.06970 2.67369 2.06972 2.67229 2.06967 2.07051 2.07053 2.66969 2.06918 2.66713 2.06728 2.65989 2.06692 2.66241 2.06685 2.05840 1.69746 1.79096 1.98851 1.94395 1.96518 2.13631 2.03848 2.13376 2.11095 2.12656 2.04616 2.11046 2.08348 2.08794 2.11157 2.08309 2.10530 2.09463 2.08179 2.09917 2.10156 2.08358 2.08042 2.11913 2.14501 2.02752 2.10986 2.09569 2.09053 2.09694 2.09608 2.09158 2.09552 2.09750 2.08998 2.09568 2.09559 2.09120 2.09640 2.09685 2.09318 2.09312 2.09755 2.09234 2.09328 2.08144 2.09930 2.10238 2.09082 2.08430 2.10804 2.08332 2.09672 2.10309 2.07555 2.10330 2.10432 2.08080 2.07711 2.12527 0.92455 3.05446 -1.21850 -2.57010 0.57365 -0.38884 2.75491 1.84654 -1.29289 -0.77489 2.37080 -2.99318 0.15250 1.03143 -2.10606 -0.53920 2.64481 -3.12618 0.03610 0.01328 -3.10762 3.12799 -0.05242 -0.01135 3.09142 -3.13591 0.02512 0.00144 -3.12072 3.13558 -0.01709 -0.00196 3.12856 -0.00333 -3.13920 3.11728 -0.01859 0.00185 -3.13611 3.12413 -0.01383 -0.00051 3.13370 -3.10323 0.03099 -0.00080 3.13849 -3.13107 0.00823 -3.11095 0.01865 -0.01373 3.11588 3.10438 -0.02963 0.00429 -3.12972 -0.00836 -3.14017 3.12749 -0.00432 -0.00461 -3.14101 3.13334 -0.00306 0.01031 -3.14107 -3.12388 0.00793 0.00408 3.14048 -3.13521 0.00119 0.01139 -3.14090 -3.11819 0.01270 0.00732 -3.13867 3.14122 -0.00476 3.13772 0.00023 0.00686 -3.13063 3.13602 -0.00966 -0.00118 3.13633 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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0.00012 0.00005 0.00008 0.00000 0.00006 0.00001 0.00001 -0.00005 0.00007 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00006 0.00004 -0.00007 -0.00005 -0.00001 0.00002 -0.00028 0.00049 -0.00014 0.00010 -0.00004 -0.00021 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00004 0.00002 0.00017 -0.00013 -0.00019 0.00005 0.00012 -0.00008 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00007 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00007 0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00007 -0.00010 0.00010 0.00002 -0.00012 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00000 -0.00008 0.00003 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00009 -0.00003 -0.00006 0.00007 0.00006 -0.00013 0.00025 0.00031 0.00014 0.00005 0.00016 0.00019 0.00031 0.00035 0.00046 0.00211 0.00230 0.00195 0.00214 0.00184 0.00203 0.00158 0.00150 0.00008 0.00008 -0.00003 -0.00003 -0.00010 -0.00006 0.00002 0.00006 0.00023 0.00038 0.00003 0.00018 -0.00022 -0.00038 -0.00003 -0.00020 0.00004 0.00002 0.00003 0.00002 0.00002 0.00006 -0.00013 -0.00009 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00002 0.00014 0.00015 -0.00017 -0.00028 -0.00008 -0.00019 0.00014 0.00021 0.00005 0.00012 -0.00003 -0.00002 -0.00001 0.00000 -0.00008 -0.00002 -0.00011 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00002 0.00008 0.00001 0.00003 0.00003 0.00015 0.00015 0.00002 0.00002 -0.00005 -0.00005 0.00002 0.00004 0.00003 0.00004 -0.00005 -0.00006 -0.00005 -0.00007 3.45225 3.36416 3.03104 3.49980 3.51803 2.67318 2.67343 2.67244 2.67299 2.67258 2.66949 2.07072 2.66854 2.07032 2.66908 2.06780 2.66980 2.07080 2.67670 2.67185 2.67250 2.06947 2.67435 2.06970 2.67369 2.06973 2.67228 2.06967 2.07050 2.07053 2.66965 2.06919 2.66710 2.06729 2.65992 2.06693 2.66245 2.06686 2.05857 1.69733 1.79077 1.98856 1.94407 1.96511 2.13630 2.03843 2.13381 2.11095 2.12650 2.04624 2.11044 2.08349 2.08798 2.11153 2.08309 2.10523 2.09470 2.08179 2.09917 2.10158 2.08360 2.08050 2.11903 2.14511 2.02754 2.10974 2.09569 2.09051 2.09697 2.09610 2.09157 2.09551 2.09753 2.08996 2.09568 2.09559 2.09117 2.09643 2.09683 2.09320 2.09311 2.09754 2.09233 2.09330 2.08151 2.09930 2.10230 2.09085 2.08430 2.10801 2.08337 2.09670 2.10306 2.07564 2.10327 2.10426 2.08088 2.07716 2.12514 0.92481 3.05476 -1.21836 -2.57005 0.57382 -0.38865 2.75522 1.84689 -1.29243 -0.77278 2.37309 -2.99123 0.15464 1.03327 -2.10404 -0.53762 2.64631 -3.12611 0.03619 0.01324 -3.10765 3.12790 -0.05248 -0.01133 3.09148 -3.13568 0.02550 0.00147 -3.12053 3.13536 -0.01747 -0.00199 3.12836 -0.00329 -3.13918 3.11731 -0.01858 0.00188 -3.13605 3.12400 -0.01393 -0.00052 3.13371 -3.10327 0.03095 -0.00083 3.13847 -3.13093 0.00837 -3.11112 0.01837 -0.01381 3.11568 3.10452 -0.02942 0.00434 -3.12959 -0.00839 -3.14019 3.12748 -0.00432 -0.00469 -3.14103 3.13323 -0.00311 0.01032 -3.14106 -3.12388 0.00792 0.00416 3.14050 -3.13513 0.00120 0.01143 -3.14086 -3.11804 0.01285 0.00734 -3.13864 3.14117 -0.00481 3.13775 0.00026 0.00689 -3.13059 3.13597 -0.00972 -0.00123 3.13626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.008953 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.853367e-08 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 R38 1 2 2 2 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 3 4 5 6 11 7 9 8 10 12 23 13 24 14 25 15 26 18 19 16 27 17 28 16 29 17 30 31 32 20 33 21 34 22 35 22 36 1.827 1.78 1.604 1.852 1.8617 1.4147 1.4147 1.4142 1.4145 1.4143 1.4126 1.0958 1.4121 1.0956 1.4124 1.0942 1.4128 1.0958 1.4164 1.4139 1.4142 1.0951 1.4152 1.0952 1.4149 1.0953 1.4141 1.0952 1.0957 1.0957 1.4127 1.095 1.4114 1.094 1.4076 1.0938 1.4089 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A61 3 3 3 4 4 5 2 2 2 7 2 2 8 5 5 12 6 6 13 5 5 14 6 6 15 3 3 18 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 1 1 20 2 2 2 2 2 2 3 5 5 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 4 5 6 5 6 6 11 7 9 9 8 10 10 12 23 23 13 24 24 14 25 25 15 26 26 18 19 19 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 20 33 33 21 34 34 22 35 35 22 36 36 20 21 21 117.9377 97.2574 102.6144 113.9334 111.3801 112.5967 122.4013 116.7962 122.2553 120.9483 121.8427 117.2365 120.9204 119.3745 119.6303 120.9843 119.3524 120.6247 120.0135 119.2781 120.2736 120.4106 119.3802 119.1995 121.4171 122.9002 116.1682 120.8863 120.0744 119.7787 120.146 120.0968 119.8385 120.0644 120.1781 119.7469 120.0736 120.0686 119.8167 120.1146 120.1405 119.9303 119.9269 120.181 119.8825 119.9359 119.2575 120.2813 120.4576 119.7953 119.4213 120.782 119.3656 120.1335 120.4981 118.9205 120.5105 120.5686 119.2213 119.0094 121.7689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 3 3 19 19 3 3 18 18 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 33 33 11 11 34 34 18 18 35 35 19 19 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 11 11 7 9 7 9 7 9 8 10 8 10 8 10 18 19 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 20 33 20 33 21 34 21 34 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 32 22 35 22 35 22 36 22 36 1 21 1 21 1 20 1 52.9729 175.0075 -69.8149 -147.2559 32.868 -22.2791 157.8448 105.7988 -74.0773 -44.3979 135.8367 -171.4968 8.7378 59.0968 -120.6686 -30.8941 151.5365 -179.1171 2.0686 0.7607 -178.0536 179.2208 -3.0036 -0.6502 177.1254 -179.6746 1.4392 0.0823 -178.8039 179.6553 -0.9792 -0.1124 179.2531 -0.1909 -179.863 178.607 -1.0652 0.1061 -179.6858 178.9992 -0.7927 -0.0293 179.5479 -177.8018 1.7755 -0.046 179.8223 -179.3969 0.4714 -178.2445 1.0687 -0.7867 178.5266 177.8677 -1.6976 0.2458 -179.3196 -0.4791 -179.9184 179.1919 -0.2475 -0.264 -179.9669 179.5274 -0.1754 0.5908 -179.9699 -178.9851 0.4542 0.2336 179.9363 -179.6344 0.0683 0.6527 -179.9601 -178.6593 0.7279 0.4195 -179.8323 179.9788 -0.273 179.7782 0.0129 0.3933 -179.372 179.6806 -0.5536 -0.0675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.61816099999976 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,20,21,18,19,22,11,5,6,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.4/rA:36ClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5;s6;s3;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.960101 0.000000 5.871705 1.630425 0.000000 7.003461 1.511667 2.582387 0.000000 8.509819 1.780466 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AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,20,21,18,19,22,11,5,6,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.4/rA:36ClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5;s6;s3;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.212413 0.000000 6.034489 1.779974 0.000000 7.359651 1.604029 2.901127 0.000000 8.713969 1.851958 2.725969 2.900491 0.000000 7.316780 1.861681 2.842802 2.866359 3.089524 0.000000 9.828001 2.791675 3.978978 3.190642 1.414715 4.000396 0.000000 7.470419 2.871438 3.233951 4.173500 3.643656 1.414467 4.745059 0.000000 8.963404 2.867968 3.003074 4.175941 1.414201 3.780555 2.461534 3.823258 0.000000 7.690743 2.806425 4.016049 3.109717 4.131563 1.414274 4.713108 2.461042 5.034276 0.000000 4.622282 2.805055 1.414698 3.495331 4.105812 3.449697 5.293672 3.792663 4.392920 4.378794 0.000000 11.043233 4.120192 5.086703 4.587767 2.440795 5.215483 1.412624 5.748925 2.835009 5.969948 6.460619 0.000000 7.982686 4.177368 4.574907 5.300484 4.957475 2.439891 5.940509 1.412145 5.104167 2.833447 4.917695 6.885538 0.000000 10.283321 4.171083 4.367489 5.316597 2.438973 5.049444 2.832577 5.018516 1.412420 6.225798 5.747499 2.451791 6.182086 0.000000 8.189456 4.133892 5.156445 4.514616 5.325647 2.440625 5.915524 2.834266 6.061960 1.412787 5.382076 7.070779 2.452492 7.193801 0.000000 11.249863 4.665866 5.244372 5.484696 2.815287 5.650151 2.449043 5.861777 2.450688 6.624080 6.652572 1.414228 6.988404 1.414856 7.637195 0.000000 8.329660 4.675918 5.384101 5.438277 5.665610 2.815172 6.442410 2.449746 6.090244 2.449016 5.610457 7.473297 1.415200 7.173906 1.414117 7.796256 0.000000 4.115596 3.232909 2.486867 3.271336 4.838892 3.834160 5.807141 4.508558 5.439102 4.342644 1.416430 7.096887 5.490325 6.798989 5.356414 7.525087 5.859708 0.000000 4.109968 4.021687 2.400947 4.891924 5.068797 4.389821 6.369109 4.309791 5.001072 5.400188 1.413856 7.407409 5.274333 6.273785 6.195189 7.367910 6.141994 2.461973 0.000000 2.798206 4.622636 3.758198 4.578577 6.236563 4.982416 7.219069 5.510713 6.756891 5.336161 2.440916 8.504044 6.292120 8.115758 6.141374 8.899909 6.579054 1.412739 2.832785 0.000000 2.796331 5.207687 3.704443 5.848735 6.417617 5.428370 7.678438 5.357773 6.410622 6.234294 2.444203 8.764219 6.114705 7.681225 6.894011 8.766807 6.841882 2.842302 1.411384 2.460557 0.000000 1.826998 5.427862 4.207821 5.698617 6.890268 5.655038 8.023601 5.859974 7.149016 6.184607 2.795286 9.226986 6.557825 8.479372 6.849433 9.429717 7.022236 2.434602 2.429036 1.407553 1.408889 0.000000 9.842054 2.878301 4.323939 2.714553 2.176003 4.073830 1.095774 5.075854 3.448167 4.484018 5.489506 2.188601 6.203526 3.928008 5.731542 3.448269 6.481335 5.736513 6.711196 7.123673 7.929652 8.085706 0.000000 7.449661 3.023170 2.913886 4.536500 3.437121 2.186275 4.701232 1.095567 3.230380 3.454582 3.600380 5.563558 2.177648 4.396971 3.929717 5.436308 3.442352 4.613788 3.886342 5.627412 5.055980 5.795624 5.237418 0.000000 8.264156 3.019484 2.590649 4.500552 2.181186 3.703082 3.451046 3.459203 1.094236 5.080467 3.846186 3.928679 4.730006 2.181043 6.014645 3.444203 5.869766 5.067747 4.199645 6.280173 5.605161 6.484198 4.347231 2.635952 0.000000 7.833934 2.886808 4.283832 2.591581 4.278556 2.170971 4.617163 3.445007 5.401168 1.095817 4.615036 5.936039 3.928994 6.561979 2.193349 6.787694 3.451193 4.309886 5.805487 5.313703 6.590755 6.358476 4.145812 4.348051 5.587841 0.000000 11.928622 4.966345 6.056169 5.171321 3.433927 6.043572 2.175181 6.672076 3.930101 6.630784 7.395569 1.095116 7.747841 3.444526 7.712671 2.180572 8.214462 7.916874 8.407493 9.321779 9.740828 10.126977 2.520709 6.573815 5.023652 6.474651 0.000000 8.350120 5.046594 5.205114 6.287267 5.640718 3.433640 6.685488 2.175492 5.538146 3.928669 5.514536 7.505296 1.095236 6.509280 3.444524 7.424903 2.180670 6.227772 5.619821 6.938978 6.409710 7.007035 7.066439 2.505128 5.037763 5.024192 8.403339 0.000000 10.656059 5.042182 4.961854 6.289392 3.432332 5.790102 3.927772 5.531060 2.174766 7.037984 6.265526 3.444042 6.615131 1.095251 7.914504 2.180473 7.729347 7.439145 6.571057 8.686543 7.955847 8.892732 5.023108 4.756504 2.509927 7.471713 4.349340 6.774558 0.000000 8.699028 4.981870 6.092989 5.083450 6.206184 3.434047 6.644561 3.929482 7.044308 2.175824 6.236433 7.803122 3.445029 8.145496 1.095222 8.481237 2.180223 6.017621 7.093451 6.695778 7.685863 7.486214 6.318589 5.024909 7.060192 2.528627 8.343997 4.349438 8.908145 0.000000 12.269632 5.761368 6.292761 6.542375 3.910951 6.702053 3.440939 6.844534 3.442118 7.654854 7.694355 2.178709 7.909514 2.179238 8.618130 1.095664 8.730752 8.592855 8.348374 9.959014 9.747831 10.456147 4.354733 6.382642 4.348514 7.820850 2.510883 8.275296 2.510332 9.445661 0.000000 8.933907 5.771491 6.434703 6.494209 6.720516 3.910850 7.464735 3.441127 7.088761 3.441006 6.585793 8.443648 2.179081 8.115443 2.178682 8.735326 1.095679 6.801076 7.012724 7.398707 7.604596 7.766982 7.496114 4.345453 6.841754 4.358960 9.155453 2.509777 8.615912 2.510403 9.628405 0.000000 4.980534 2.885807 2.747764 2.437252 4.562109 3.659599 5.312765 4.636355 5.419637 3.946917 2.183880 6.660487 5.640254 6.744500 5.091739 7.279942 5.834184 1.094964 3.452488 2.182435 3.937081 3.431578 5.059722 4.898965 5.264010 3.662044 7.378227 6.509412 7.512894 5.650896 8.355208 6.808249 0.000000 4.980049 4.278724 2.594752 5.402698 4.968492 4.614853 6.335483 4.268972 4.598904 5.795514 2.171473 7.219794 5.243978 5.761717 6.543698 6.976793 6.308191 3.446080 1.093958 3.926596 2.183826 3.429025 6.845050 3.594446 3.657078 6.320640 8.268909 5.425617 5.899326 7.523960 7.892534 7.159892 4.346036 0.000000 2.928100 5.267828 4.657304 4.919194 6.955614 5.599881 7.809256 6.269432 7.616042 5.711029 3.435690 9.136586 6.966479 8.971503 6.471342 9.656166 7.059984 2.177980 3.926514 1.093768 3.448830 2.177198 7.574166 6.514143 7.226267 5.525802 9.878879 7.677076 9.607209 6.866392 10.723154 7.830084 2.516895 5.020341 0.000000 2.925643 6.156374 4.580184 6.898987 7.240220 6.287400 8.548180 6.027455 7.066771 7.137232 3.439520 9.561010 6.677514 8.267584 7.691636 9.438395 7.484374 3.935989 2.180752 3.449086 1.093729 2.179120 8.877009 5.622635 6.167088 7.574001 10.569126 6.811354 8.414581 8.499957 10.374534 8.166800 5.030745 2.526528 4.348216 0.000000 0.3515970 0.1369544 0.1158341 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= 246 246 247 247 248 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 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= 14196 NPrTT= 71378 LenC2= 12088 LenP2D= 37329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1644.22343261941 -1644.06370256006 0.159730059343 -1644.46810845814 -0.404405898074 -1644.62175195479 -0.153643496652 -1644.71772637894 -0.095974424149 -1644.73302842839 -0.015302049450 -1644.73610543793 -0.003077009544 -1644.73641277975 -0.000307341813 -1644.73643206277 -0.000019283028 -1644.73626226347 0.000169799303 -1644.73625646196 0.000005801509 -1644.73626360474 -0.000007142783 -1644.73626353095 0.000000073795 -1644.73626370236 -0.000000171405 -1644.73626370807 -0.000000005714 -1644.73626370848 -0.000000000415 -1644.73626370857 -0.000000000082 -1644.73626370858 -0.000000000015 -1644.73626371 18 1.640062605113e+03 -7.791254962907e+03 2.545087280258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45925134e+00 -9.90016089e-01 -1.48600442e+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 36 17 15 8 8 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 1 1 0.047242158 -0.002905312 0.000757508 -0.035858577 -0.017170508 -0.012892408 0.000232788 0.041425186 -0.051139626 0.012973682 -0.000211540 0.093357685 0.004169462 0.008593971 -0.011205000 0.005187169 -0.009033350 -0.004066445 -0.005885596 -0.006560477 0.013945572 -0.001986344 -0.000039713 -0.014205215 -0.001191121 0.005808486 -0.016743806 0.000880207 -0.006651949 0.013432206 0.015423026 -0.005292675 0.004141529 -0.008390942 -0.002314696 0.007147371 -0.000895705 -0.000233124 -0.012522823 -0.001636171 0.005482592 -0.010294589 0.001357668 -0.008612559 0.007032452 -0.010745928 0.004383235 -0.003752818 0.000993135 -0.011637250 -0.003403288 0.010859123 -0.009935276 0.008249960 -0.006285283 0.008284113 -0.007700408 0.002820180 -0.005705350 0.004660198 0.003240949 0.006585867 -0.006329005 -0.028740294 0.001365064 -0.000191433 0.002667768 -0.001944766 0.006357095 -0.000977983 0.005724523 -0.004344823 0.007136708 0.001549839 -0.001340001 0.000178291 0.004796196 0.006708074 -0.004621333 -0.000990098 0.003978442 -0.000329202 -0.000972564 -0.006173562 -0.000620193 0.003172110 -0.005547349 0.000946067 -0.004680130 0.004205654 -0.005995240 0.002294396 -0.001730489 0.000578418 -0.006137495 -0.002349436 -0.006201935 -0.001179326 0.004019108 -0.003885919 0.003034712 -0.002234256 0.003462599 -0.002841274 0.002667319 0.003898368 0.002549143 -0.002493393 0.093357685 0.014188782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1644.77867891241 -1644.77870902648 -0.000030114067 -1644.77870313184 0.000005894645 -1644.77870950618 -0.000006374340 -1644.77870968677 -0.000000180589 -1644.77870970577 -0.000000019004 -1644.77870970622 -0.000000000447 -1644.77870970625 -0.000000000030 -1644.77870970629 -0.000000000038 -1644.77870971 9 1.638095819230e+03 -7.672194626897e+03 2.486902036160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 2818572288 MDV= 2206523193 LenX= 2206523193 LenY= 2206453056 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= 34980 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 1.22403 0.97450 1.01055 1.08669 0.92845 1.78177 1.80264 1.80319 0.22894 0.22788 0.22737 0.65624 0.91593 0.92781 0.56726 0.98460 0.97454 0.74226 1.22727 0.95500 1.02498 1.01444 0.43696 1.82945 1.83016 1.83090 0.16537 0.16498 0.16415 0.56045 0.57535 0.58635 0.38463 0.30727 0.12998 1.13236 0.85937 0.93332 0.95899 0.99554 1.19631 1.22596 0.27181 0.47196 0.49602 1.13269 0.85908 0.96018 1.02359 1.17303 1.20492 0.93973 0.48750 0.49102 0.35072 1.17436 0.81403 0.73707 0.59490 0.87351 0.82562 0.91373 0.02716 0.16686 -0.02176 1.17438 0.81400 0.73578 0.59419 0.80622 0.87945 0.91981 0.24902 -0.00348 -0.05554 1.17441 0.81404 0.75630 0.55220 0.88956 0.78456 0.92854 -0.01734 0.20690 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-7.73499562e-01 -1.43028877e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1856 -1.9660 -3.6354 5.8823 -143.6420 -132.0271 -135.0393 -8.5149 0.2394 -4.9111 -6.7392 4.8757 1.8635 -8.5149 0.2394 -4.9111 -296.1340 -90.1000 -60.1344 -47.0758 36.4333 7.3321 -29.4048 -7.6408 -24.6148 -0.2245 -8632.4168 -2669.4001 -1162.9009 -408.9834 -49.3519 -88.5570 -83.4601 41.5427 -91.1316 -1927.0648 -1470.7552 -608.2606 -105.3492 17.5566 -24.0410 0 -1644.7787097 4.282E-9 1.715E-5 -5.0104256,3.6249594,1.3854662,-6.330621,0.1780087,-3.6512617 C01 [X(C18H14Cl1O2P1)] -1.6467492 -0.7734996 -1.4302888 @ -0.000031618 -0.000000379 -0.000003516 -0.000007721 0.000002314 0.000052432 0.000078058 -0.000018221 -0.000030882 0.000006675 -0.000014035 0.000003223 -0.000029824 0.000025815 -0.000014750 0.000008422 -0.000019457 -0.000022416 0.000015364 -0.000007459 0.000012790 0.000007448 0.000003690 -0.000009462 0.000007098 -0.000011104 0.000003033 -0.000021724 0.000009575 0.000003829 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AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,20,21,18,19,22,11,5,6,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.4/rA:36ClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5;s6;s3;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000146706 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14ClO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.61816099999976 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,20,21,18,19,22,11,5,6,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.4/rA:36ClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5;s6;s3;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14171.inp" -scrdir="/scratch/" chk=000146706-Freq.chk nprocshared=8 mem=21GB #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 000146706 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 31 16 16 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 1 1 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 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 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| 0.000172 0.000045 0.106383 0.028722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197366e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.4180524905 264 608 264 85 85 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 0 314.61816099999976 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,20,21,18,19,22,11,5,6,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.4/rA:36ClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5;s6;s3;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.212413 0.000000 6.034489 1.779974 0.000000 7.359651 1.604029 2.901127 0.000000 8.713970 1.851958 2.725970 2.900491 0.000000 7.316780 1.861682 2.842803 2.866360 3.089524 0.000000 9.828000 2.791674 3.978978 3.190641 1.414714 4.000395 0.000000 7.470420 2.871439 3.233952 4.173501 3.643656 1.414467 4.745059 0.000000 8.963403 2.867967 3.003074 4.175940 1.414200 3.780554 2.461534 3.823258 0.000000 7.690743 2.806426 4.016049 3.109718 4.131564 1.414274 4.713108 2.461042 5.034276 0.000000 4.622283 2.805055 1.414698 3.495331 4.105812 3.449698 5.293671 3.792664 4.392919 4.378794 0.000000 11.043234 4.120192 5.086704 4.587767 2.440795 5.215483 1.412626 5.748926 2.835009 5.969949 6.460619 0.000000 7.982686 4.177369 4.574907 5.300484 4.957475 2.439891 5.940508 1.412144 5.104167 2.833446 4.917694 6.885538 0.000000 10.283321 4.171083 4.367489 5.316597 2.438973 5.049444 2.832577 5.018516 1.412421 6.225798 5.747499 2.451790 6.182086 0.000000 8.189456 4.133892 5.156445 4.514616 5.325648 2.440625 5.915523 2.834266 6.061959 1.412786 5.382076 7.070780 2.452491 7.193800 0.000000 11.249863 4.665866 5.244372 5.484696 2.815287 5.650151 2.449044 5.861778 2.450689 6.624081 6.652572 1.414228 6.988404 1.414856 7.637195 0.000000 8.329660 4.675919 5.384102 5.438278 5.665611 2.815172 6.442410 2.449746 6.090245 2.449016 5.610458 7.473298 1.415200 7.173907 1.414117 7.796257 0.000000 4.115596 3.232910 2.486867 3.271336 4.838892 3.834161 5.807141 4.508559 5.439101 4.342645 1.416431 7.096887 5.490325 6.798989 5.356414 7.525087 5.859708 0.000000 4.109968 4.021687 2.400947 4.891924 5.068797 4.389821 6.369108 4.309792 5.001072 5.400187 1.413856 7.407410 5.274333 6.273786 6.195188 7.367910 6.141994 2.461972 0.000000 2.798206 4.622636 3.758198 4.578577 6.236564 4.982416 7.219069 5.510714 6.756891 5.336161 2.440917 8.504045 6.292120 8.115758 6.141374 8.899909 6.579054 1.412739 2.832784 0.000000 2.796331 5.207687 3.704443 5.848735 6.417617 5.428370 7.678437 5.357774 6.410621 6.234294 2.444202 8.764219 6.114705 7.681226 6.894010 8.766807 6.841882 2.842301 1.411384 2.460557 0.000000 1.826998 5.427863 4.207820 5.698617 6.890269 5.655038 8.023601 5.859974 7.149015 6.184607 2.795286 9.226986 6.557825 8.479373 6.849432 9.429717 7.022236 2.434601 2.429036 1.407553 1.408889 0.000000 9.842054 2.878301 4.323939 2.714554 2.176003 4.073830 1.095773 5.075855 3.448167 4.484018 5.489506 2.188601 6.203526 3.928008 5.731542 3.448268 6.481336 5.736514 6.711197 7.123673 7.929652 8.085707 0.000000 7.449661 3.023170 2.913886 4.536500 3.437121 2.186275 4.701231 1.095568 3.230379 3.454582 3.600379 5.563558 2.177648 4.396971 3.929717 5.436308 3.442353 4.613788 3.886342 5.627412 5.055980 5.795624 5.237418 0.000000 8.264156 3.019484 2.590649 4.500552 2.181185 3.703082 3.451046 3.459203 1.094236 5.080467 3.846186 3.928679 4.730005 2.181043 6.014644 3.444204 5.869766 5.067747 4.199646 6.280174 5.605161 6.484198 4.347231 2.635951 0.000000 7.833934 2.886808 4.283832 2.591581 4.278556 2.170971 4.617162 3.445007 5.401168 1.095817 4.615036 5.936039 3.928994 6.561979 2.193349 6.787694 3.451194 4.309887 5.805486 5.313703 6.590754 6.358475 4.145812 4.348050 5.587841 0.000000 11.928622 4.966344 6.056169 5.171321 3.433926 6.043571 2.175181 6.672075 3.930100 6.630784 7.395568 1.095115 7.747840 3.444526 7.712671 2.180572 8.214462 7.916874 8.407493 9.321779 9.740827 10.126977 2.520708 6.573814 5.023652 6.474650 0.000000 8.350120 5.046595 5.205115 6.287268 5.640718 3.433641 6.685488 2.175492 5.538146 3.928669 5.514536 7.505296 1.095236 6.509280 3.444524 7.424904 2.180671 6.227773 5.619821 6.938978 6.409710 7.007034 7.066440 2.505129 5.037763 5.024192 8.403339 0.000000 10.656060 5.042182 4.961854 6.289392 3.432331 5.790102 3.927773 5.531060 2.174767 7.037985 6.265526 3.444042 6.615130 1.095251 7.914503 2.180473 7.729348 7.439146 6.571057 8.686543 7.955848 8.892732 5.023108 4.756503 2.509927 7.471713 4.349339 6.774557 0.000000 8.699028 4.981870 6.092989 5.083450 6.206184 3.434047 6.644560 3.929482 7.044307 2.175823 6.236433 7.803122 3.445029 8.145496 1.095222 8.481237 2.180223 6.017621 7.093450 6.695777 7.685863 7.486213 6.318589 5.024909 7.060192 2.528627 8.343996 4.349439 8.908145 0.000000 12.269632 5.761368 6.292761 6.542375 3.910951 6.702052 3.440939 6.844534 3.442119 7.654855 7.694355 2.178709 7.909514 2.179237 8.618130 1.095664 8.730752 8.592856 8.348375 9.959014 9.747831 10.456147 4.354733 6.382642 4.348514 7.820850 2.510883 8.275296 2.510332 9.445661 0.000000 8.933907 5.771492 6.434703 6.494210 6.720517 3.910849 7.464735 3.441126 7.088760 3.441005 6.585793 8.443648 2.179082 8.115443 2.178682 8.735326 1.095679 6.801076 7.012723 7.398706 7.604596 7.766982 7.496114 4.345453 6.841754 4.358960 9.155452 2.509778 8.615912 2.510403 9.628405 0.000000 4.980534 2.885807 2.747763 2.437251 4.562109 3.659599 5.312764 4.636355 5.419636 3.946917 2.183880 6.660488 5.640254 6.744500 5.091738 7.279942 5.834184 1.094964 3.452488 2.182435 3.937081 3.431578 5.059722 4.898965 5.264009 3.662044 7.378226 6.509412 7.512894 5.650896 8.355208 6.808249 0.000000 4.980049 4.278724 2.594752 5.402698 4.968492 4.614854 6.335483 4.268973 4.598903 5.795514 2.171473 7.219794 5.243978 5.761717 6.543698 6.976793 6.308191 3.446080 1.093959 3.926596 2.183827 3.429025 6.845050 3.594446 3.657078 6.320640 8.268909 5.425617 5.899326 7.523960 7.892533 7.159892 4.346036 0.000000 2.928100 5.267828 4.657304 4.919194 6.955614 5.599881 7.809255 6.269433 7.616042 5.711029 3.435691 9.136586 6.966479 8.971503 6.471342 9.656166 7.059984 2.177980 3.926513 1.093768 3.448829 2.177198 7.574166 6.514142 7.226267 5.525802 9.878879 7.677076 9.607209 6.866392 10.723153 7.830084 2.516895 5.020341 0.000000 2.925643 6.156374 4.580183 6.898986 7.240220 6.287400 8.548179 6.027455 7.066770 7.137231 3.439520 9.561010 6.677514 8.267584 7.691635 9.438395 7.484374 3.935989 2.180752 3.449086 1.093729 2.179120 8.877009 5.622635 6.167087 7.574000 10.569125 6.811354 8.414580 8.499957 10.374533 8.166800 5.030745 2.526528 4.348216 0.000000 C18H14ClO2P 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 0 314.61816099999976 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,20,21,18,19,22,11,5,6,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.4/rA:36ClP4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5;s6;s3;s7;s8;s9;s10;s12s14;s13s15;s11;s11;s18;s19;s1s20s21;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3515970 0.1369544 0.1158341 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= 14196 NPrTT= 71378 LenC2= 12088 LenP2D= 37329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1644.28525346934 -1643.94721893919 0.338034530154 -1644.36194676427 -0.414727825084 -1643.84235166899 0.519595095281 -1644.76640532176 -0.924053652767 -1644.77231493535 -0.005909613596 -1644.77811892262 -0.005803987271 -1644.77854852090 -0.000429598274 -1644.77863936009 -0.000090839189 -1644.77865473287 -0.000015372783 -1644.77865784359 -0.000003110722 -1644.77865726185 0.000000581735 -1644.77865748918 -0.000000227328 -1644.77865750159 -0.000000012413 -1644.77865824111 -0.000000739518 -1644.77865829183 -0.000000050719 -1644.77865829420 -0.000000002371 -1644.77865829454 -0.000000000341 -1644.77865829456 -0.000000000020 -1644.77865829452 0.000000000040 -1644.77865829 20 1.638096243068e+03 -7.672195284816e+03 2.486902330963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354208. IVT= 231838 IEndB= 231838 NGot= 2818572288 MDV= 2206522761 LenX= 2206522761 LenY= 2206452624 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= 34980 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133222. 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= 34980 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= 1.52D-14 1.00D-09 XBig12= 4.94D+02 1.07D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.07D+02 1.65D+00. 108 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 7.28D-01 1.82D-01. 108 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.76D-04 4.72D-03. 94 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.54D-07 3.30D-05. 14 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.60D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.68D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.890 -27.381 188.907 3.073 15.082 209.255 451.869 -58.562 312.905 10.722 53.722 506.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2793.600S 2017-07-20T16:01:11.000+02:00 -100.69774 -76.47230 -18.80027 -18.73708 -9.97610 -9.96317 -9.94020 -9.93963 -9.93284 -9.93111 -9.92904 -9.92833 -9.92796 -9.92796 -9.92754 -9.92681 -9.92596 -9.92594 -9.92287 -9.92096 -9.91851 -9.91384 -9.17676 -7.00250 -6.98875 -6.98851 -6.44521 -4.66328 -4.66057 -4.65922 -0.96360 -0.87747 -0.80593 -0.79849 -0.79652 -0.75629 -0.71306 -0.69737 -0.69643 -0.69553 -0.69213 -0.66422 -0.60879 -0.57054 -0.56885 -0.56591 -0.56125 -0.54706 -0.52276 -0.49145 -0.48540 -0.45924 -0.44044 -0.43151 -0.42812 -0.42281 -0.41995 -0.41197 -0.40236 -0.39854 -0.39540 -0.39309 -0.38939 -0.36935 -0.36664 -0.35043 -0.34534 -0.34318 -0.33325 -0.33145 -0.32604 -0.32207 -0.31949 -0.31400 -0.29802 -0.26729 -0.26432 -0.25679 -0.24853 -0.24713 -0.24510 -0.23882 -0.23745 -0.22641 -0.20360 -0.08469 -0.06314 -0.05925 -0.05481 -0.04867 -0.04085 -0.01542 -0.00959 0.01739 0.04165 0.06249 0.08031 0.08612 0.09239 0.09895 0.10285 0.11720 0.11885 0.12001 0.12388 0.12842 0.13172 0.13899 0.14554 0.15139 0.15402 0.15582 0.16626 0.17543 0.18731 0.19631 0.20519 0.21008 0.21970 0.22843 0.23088 0.24327 0.24883 0.25500 0.25638 0.26391 0.27103 0.27824 0.28862 0.29582 0.29871 0.30480 0.30820 0.31427 0.32314 0.32654 0.33289 0.33938 0.34336 0.34436 0.34591 0.35100 0.35841 0.35964 0.36313 0.37112 0.37323 0.37503 0.38631 0.38726 0.39126 0.39253 0.39849 0.40266 0.40461 0.40515 0.41120 0.41893 0.42382 0.42714 0.43611 0.43996 0.44770 0.45524 0.45830 0.46300 0.47883 0.49349 0.51129 0.51908 0.53749 0.54220 0.57144 0.57841 0.58741 0.59049 0.59775 0.60016 0.60529 0.60937 0.61680 0.62625 0.63586 0.64662 0.65810 0.66441 0.68744 0.68879 0.69774 0.70326 0.71350 0.72904 0.75376 0.77923 0.79155 0.79809 0.80576 0.82233 0.85473 0.87495 0.89060 0.89238 0.90694 0.92734 0.93093 0.94165 0.94680 0.95860 0.96665 0.97681 0.99147 1.00851 1.02244 1.03567 1.04671 1.05996 1.08673 1.10326 1.11287 1.13409 1.14390 1.17687 1.18073 1.23678 1.25817 1.27674 1.29191 1.34302 1.36514 1.44802 1.46722 1.48743 1.58949 1.75011 4.71567 4.82141 4.86190 5.87991 5.91078 5.91472 6.41928 8.80275 22.25096 22.28659 22.30123 22.49786 22.51902 22.53222 22.53629 22.53974 22.56381 22.61090 22.61757 22.63288 22.65498 22.66185 22.67783 22.75022 22.75991 22.76483 41.52449 41.55873 166.81720 217.70335 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 P O O 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 H H -0.066242 1.070268 -0.541758 -0.622508 -0.105342 -0.113846 -0.297984 -0.237958 -0.241944 -0.295518 0.390818 -0.206684 -0.220865 -0.224142 -0.205255 -0.220223 -0.221451 -0.326883 -0.369082 -0.183804 -0.183878 -0.115323 0.279467 0.238596 0.254858 0.287222 0.237382 0.235927 0.235600 0.237284 0.235456 0.235771 0.302233 0.248807 0.255939 0.255061 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 Cl P O O C C C C C C C C C C C C C C C C C C -0.066242 1.070268 -0.541758 -0.622508 -0.105342 -0.113846 -0.018516 0.000638 0.012915 -0.008296 0.390818 0.030698 0.015061 0.011458 0.032029 0.015232 0.014320 -0.024650 -0.120275 0.072135 0.071183 -0.115323 0.00000 1.64894020e+00 8.64819072e-01 -1.37470033e+00 2.82889705e+02 -2.73814348e+01 1.88906800e+02 3.07280063e+00 1.50821299e+01 2.09254908e+02 -9.6230 -8.8878 -1.9222 -1.4116 -0.0014 -0.0010 -0.0007 16.3034 28.2361 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 -6.7871 16.2397 28.1913 33.8026 42.8434 55.4619 85.8294 118.4782 144.8459 162.2431 203.6730 211.2430 224.1044 242.1582 276.7904 292.4859 337.2200 368.5574 390.2615 394.7501 398.1676 414.2337 439.9905 447.2370 494.2005 510.1074 525.9326 568.5744 610.4054 611.8377 624.2629 664.7024 685.6455 696.9293 698.6787 703.8710 706.7505 760.3586 767.2535 814.6105 823.7083 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