Gaussian 09 GINC-KIMIK2031 CBGUSER 000242550 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.15386099999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,21.4/rA:40P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s18;s19;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27272.inp" -scrdir="/scratch/" chk=000242550.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 000242550 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 31 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R39 R40 R41 R42 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 5 18 19 6 7 22 8 10 9 11 9 12 13 14 23 15 24 16 25 17 26 16 27 17 28 29 30 20 31 32 21 33 34 35 36 37 38 39 40 1.744 1.7487 1.5962 1.8941 1.4916 1.4945 1.5243 1.5265 1.1061 1.4285 1.4116 1.4275 1.4056 1.4746 1.4135 1.4115 1.4199 1.0941 1.4173 1.0943 1.4199 1.0956 1.4145 1.0957 1.4186 1.0957 1.4173 1.0956 1.0958 1.0958 1.5321 1.1032 1.1082 1.5284 1.1068 1.1058 1.1068 1.1029 1.1039 1.1064 1.1041 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 20 20 31 3 3 3 21 21 33 18 18 18 35 35 36 19 19 19 38 38 39 1 1 1 1 1 1 2 3 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 5 4 5 5 18 19 6 7 22 7 22 22 8 10 10 9 11 11 9 12 12 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 20 31 32 31 32 32 21 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 104.7688 115.2814 97.707 112.594 101.8877 122.1702 119.0582 118.679 113.4651 112.0202 102.4729 103.4556 112.9349 112.849 109.4651 129.5543 120.9614 109.4599 129.5522 120.9857 108.8129 120.2309 130.9315 108.791 120.2589 130.9331 118.6289 120.3871 120.9836 118.5754 120.3007 121.1215 118.8637 120.8384 120.2971 118.8064 120.8846 120.3088 120.5926 119.7448 119.6625 120.6619 119.7076 119.6304 120.7197 119.7443 119.5355 120.7112 119.7317 119.5571 111.6855 103.3831 109.7765 112.001 111.1915 108.4924 108.6534 109.0579 106.5078 111.46 111.4002 109.6078 109.8081 110.5514 110.6548 108.7712 108.2264 108.7706 109.73 110.8098 110.8099 108.1945 108.3498 108.8716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 7 7 22 22 1 1 6 6 22 22 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 18 18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 19 19 19 6 7 22 6 7 22 6 7 22 20 31 32 21 33 34 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 23 14 23 8 13 8 13 15 24 15 24 7 13 7 13 16 25 16 25 17 26 17 26 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 83.5222 -40.8054 -171.9618 -109.5439 16.4766 149.0813 -171.3071 72.0011 -49.2269 -64.3672 178.941 57.713 62.234 -54.4578 -175.6858 83.2848 -156.1166 -40.5212 -130.806 -9.128 109.0807 -120.443 61.1661 1.1667 -177.2242 123.4953 -54.8955 121.3555 -59.1778 -1.2201 178.2466 -123.606 55.8607 -0.7129 -179.0944 177.8403 -0.5411 178.6515 -1.5432 0.4208 -179.7739 0.8487 179.5111 -178.6717 -0.0093 -179.2769 1.2834 0.1366 -179.3032 -0.0857 -178.5564 178.0631 -0.4075 0.1894 179.8665 -177.7825 1.8945 -0.004 -179.8685 178.3197 -1.5447 0.0387 -179.8609 -179.7653 0.3351 -0.2533 179.9046 179.1817 -0.6604 0.2673 179.9984 -179.4115 0.3196 -0.1129 179.9192 179.7523 -0.2156 -0.3862 179.8821 179.5136 -0.2181 0.2454 -179.7867 -179.9124 0.0556 177.1253 -62.8542 57.7154 61.7005 -178.279 -57.7094 -59.8702 60.1502 -179.2802 -175.6237 -56.2059 64.766 64.1776 -176.4046 -55.4328 -58.5971 60.8207 -178.2074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 71373 LenC2= 12648 LenP2D= 39466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00216 0.00275 0.00343 0.00426 0.00702 0.00884 0.01159 0.01221 0.01367 0.01501 0.01567 0.01683 0.01834 0.01838 0.01844 0.01862 0.01871 0.01880 0.01892 0.01903 0.01923 0.01955 0.02002 0.02048 0.04976 0.05087 0.05191 0.05329 0.05471 0.05519 0.05601 0.05686 0.05726 0.05822 0.06596 0.06961 0.09822 0.11554 0.11717 0.12971 0.13484 0.13993 0.14516 0.15643 0.15939 0.15977 0.15993 0.15999 0.16000 0.16000 0.16002 0.16003 0.16009 0.16067 0.16128 0.16230 0.16380 0.17459 0.20257 0.20379 0.21047 0.22012 0.22197 0.22547 0.22948 0.23728 0.24495 0.24759 0.25132 0.25333 0.26118 0.27454 0.29255 0.29803 0.30301 0.30586 0.31238 0.31946 0.32800 0.32850 0.32943 0.33046 0.33053 0.33163 0.33203 0.33279 0.33336 0.33384 0.33501 0.34069 0.34145 0.34151 0.34151 0.34169 0.34171 0.34173 0.34374 0.34531 0.34882 0.36102 0.37612 0.38806 0.39703 0.40110 0.41602 0.42251 0.42939 0.43028 0.43530 0.44262 0.44713 0.51864 0.52092 RFO step: Lambda=-5.31010736D-09. 1 2 3 0.00498804 0.00001161 0.00000000 0.00000503 0.00000004 0.00000004 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 R39 R40 R41 R42 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.29598 3.30486 3.01571 3.57726 2.82031 2.82157 2.88182 2.88347 2.09023 2.69780 2.65600 2.69783 2.65612 2.78648 2.66717 2.66715 2.67833 2.06767 2.67828 2.06784 2.67265 2.07046 2.67253 2.07044 2.67827 2.07053 2.67822 2.07045 2.07075 2.07077 2.89432 2.08485 2.09396 2.88689 2.09137 2.09175 2.09154 2.08407 2.08631 2.09033 2.08582 2.08535 1.83755 2.00318 1.72264 1.96961 1.75189 2.13716 2.07674 2.06862 1.96958 1.96494 1.78926 1.80561 1.97096 1.96993 1.91069 2.26131 2.11102 1.91001 2.26214 2.11092 1.89890 2.09926 2.28465 1.89926 2.09941 2.28418 2.06984 2.10080 2.11254 2.06971 2.10023 2.11321 2.07364 2.10947 2.10007 2.07358 2.10966 2.09994 2.10597 2.08941 2.08780 2.10618 2.08903 2.08798 2.10661 2.08980 2.08677 2.10656 2.08985 2.08677 1.94944 1.80351 1.91660 1.95564 1.93790 1.89579 1.87853 1.90334 1.87850 1.95136 1.94147 1.90866 1.91650 1.92866 1.93189 1.89847 1.88824 1.89926 1.91691 1.93313 1.93299 1.89029 1.89070 1.89875 1.56658 -0.61009 -2.91301 -1.79269 0.40489 2.70868 -3.04862 1.19847 -0.92325 -1.17405 3.07304 0.95132 1.02071 -1.01539 -3.13711 1.45306 -2.72472 -0.70479 -2.53779 -0.41767 1.65119 -2.10644 1.05467 0.02211 -3.09996 2.15748 -0.96459 2.11001 -1.04838 -0.02164 3.10315 -2.15769 0.96710 -0.01491 -3.13007 3.10913 -0.00603 3.12399 -0.02138 0.00386 -3.14151 0.01371 3.13057 -3.11279 0.00407 -3.12454 0.02577 -0.00142 -3.13430 0.00075 -3.11260 3.11214 -0.00121 0.00205 3.13959 -3.10644 0.03110 -0.00185 -3.13981 3.10878 -0.02918 0.00216 -3.13888 -3.13563 0.00652 -0.00338 3.13960 3.12943 -0.01077 0.00394 -3.14096 -3.13363 0.00466 -0.00292 3.14075 3.13506 -0.00446 -0.00613 3.13876 3.13491 -0.00339 0.00562 -3.13804 -3.13736 0.00216 3.06726 -1.12164 0.98362 1.05316 -3.13573 -1.03047 -1.07016 1.02413 3.12939 -3.07336 -0.98614 1.12218 1.11994 -3.07602 -0.96770 -1.01952 1.06770 -3.10717 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00002 -0.00004 0.00002 -0.00009 -0.00004 0.00003 -0.00002 0.00009 0.00004 0.00005 -0.00001 0.00009 0.00004 0.00023 0.00002 0.00020 0.00021 0.00000 0.00018 0.00014 -0.00007 0.00011 -0.00046 -0.00034 -0.00040 -0.00020 -0.00007 -0.00014 -0.00025 -0.00013 -0.00020 3.29610 3.30479 3.01570 3.57715 2.82039 2.82156 2.88184 2.88351 2.09025 2.69778 2.65597 2.69784 2.65613 2.78649 2.66715 2.66715 2.67831 2.06768 2.67829 2.06783 2.67261 2.07046 2.67253 2.07044 2.67827 2.07053 2.67822 2.07045 2.07075 2.07077 2.89427 2.08486 2.09394 2.88683 2.09135 2.09180 2.09155 2.08407 2.08630 2.09032 2.08579 2.08536 1.83791 2.00265 1.72317 1.96973 1.75103 2.13756 2.07657 2.06849 1.96952 1.96524 1.78919 1.80562 1.97092 1.96979 1.91069 2.26133 2.11101 1.90999 2.26218 2.11089 1.89891 2.09927 2.28463 1.89928 2.09943 2.28415 2.06984 2.10078 2.11256 2.06972 2.10024 2.11320 2.07364 2.10946 2.10008 2.07358 2.10965 2.09995 2.10598 2.08941 2.08780 2.10619 2.08903 2.08797 2.10661 2.08980 2.08677 2.10655 2.08986 2.08677 1.94940 1.80351 1.91666 1.95569 1.93770 1.89593 1.87811 1.90329 1.87890 1.95146 1.94144 1.90867 1.91646 1.92858 1.93202 1.89836 1.88821 1.89938 1.91692 1.93314 1.93294 1.89039 1.89067 1.89873 1.57114 -0.60561 -2.90911 -1.78773 0.40952 2.71327 -3.04989 1.19703 -0.92464 -1.17500 3.07191 0.95025 1.01940 -1.01687 -3.13853 1.45386 -2.72386 -0.70375 -2.54419 -0.42423 1.64484 -2.10681 1.05415 0.02207 -3.10015 2.15725 -0.96497 2.11017 -1.04851 -0.02157 3.10293 -2.15751 0.96699 -0.01492 -3.13010 3.10927 -0.00592 3.12404 -0.02141 0.00374 3.14147 0.01364 3.13044 -3.11260 0.00420 -3.12433 0.02587 -0.00153 -3.13451 0.00079 -3.11249 3.11221 -0.00107 0.00202 3.13960 -3.10651 0.03108 -0.00190 -3.13980 3.10865 -0.02925 0.00220 -3.13889 -3.13550 0.00659 -0.00335 3.13959 3.12957 -0.01069 0.00390 -3.14094 -3.13370 0.00464 -0.00296 3.14077 3.13497 -0.00449 -0.00610 3.13874 3.13499 -0.00335 0.00567 -3.13805 -3.13726 0.00220 3.06749 -1.12162 0.98382 1.05338 -3.13573 -1.03029 -1.07002 1.02406 3.12950 -3.07383 -0.98648 1.12178 1.11975 -3.07609 -0.96784 -1.01978 1.06757 -3.10736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.020601 0.004989 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.409207e-08 Optimization completed on the basis of negligible forces. -- 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 R39 R40 R41 R42 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 5 18 19 6 7 22 8 10 9 11 9 12 13 14 23 15 24 16 25 17 26 16 27 17 28 29 30 20 31 32 21 33 34 35 36 37 38 39 40 1.7442 1.7489 1.5958 1.893 1.4924 1.4931 1.525 1.5259 1.1061 1.4276 1.4055 1.4276 1.4056 1.4745 1.4114 1.4114 1.4173 1.0942 1.4173 1.0943 1.4143 1.0956 1.4142 1.0956 1.4173 1.0957 1.4173 1.0956 1.0958 1.0958 1.5316 1.1033 1.1081 1.5277 1.1067 1.1069 1.1068 1.1028 1.104 1.1062 1.1038 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 20 20 31 3 3 3 21 21 33 18 18 18 35 35 36 19 19 19 38 38 39 1 1 1 1 1 1 2 3 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 5 4 5 5 18 19 6 7 22 7 22 22 8 10 10 9 11 11 9 12 12 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 20 31 32 31 32 32 21 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 105.2841 114.7736 98.6999 112.8504 100.3761 122.4501 118.9885 118.5232 112.8488 112.583 102.5168 103.4541 112.9277 112.8688 109.4747 129.5637 120.9523 109.4355 129.6111 120.9466 108.799 120.2788 130.9006 108.8199 120.2875 130.8737 118.5932 120.3669 121.0396 118.5857 120.3342 121.0781 118.8108 120.8637 120.325 118.8073 120.8745 120.3179 120.6634 119.7143 119.6223 120.6751 119.6927 119.6322 120.7 119.7366 119.5631 120.6969 119.7399 119.5632 111.6945 103.3334 109.813 112.0497 111.0332 108.6207 107.6319 109.0531 107.63 111.8046 111.2379 109.3583 109.8073 110.5044 110.6889 108.7742 108.1882 108.8197 109.8308 110.7603 110.7521 108.3059 108.3292 108.7906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 7 7 22 22 1 1 6 6 22 22 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 18 18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 18 18 18 19 19 19 6 7 22 6 7 22 6 7 22 20 31 32 21 33 34 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 23 14 23 8 13 8 13 15 24 15 24 7 13 7 13 16 25 16 25 17 26 17 26 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 89.7586 -34.9557 -166.9031 -102.7138 23.1986 155.1961 -174.673 68.6671 -52.8986 -67.268 176.0721 54.5065 58.4824 -58.1775 -179.7432 83.254 -156.1147 -40.3814 -145.4047 -23.9308 94.6062 -120.6904 60.4282 1.2666 -177.6148 123.6144 -55.2671 120.8949 -60.0678 -1.2398 177.7975 -123.6268 55.4105 -0.8545 -179.3401 178.14 -0.3456 178.9914 -1.2249 0.2212 180.0048 0.7856 179.3686 -178.3497 0.2334 -179.0228 1.4765 -0.0813 -179.5821 0.0427 -178.3391 178.3124 -0.0694 0.1173 179.8854 -177.9859 1.7822 -0.1062 -179.898 178.12 -1.6719 0.1235 -179.8445 -179.6586 0.3734 -0.1935 179.886 179.3034 -0.6171 0.2256 -179.9637 -179.5437 0.2669 -0.1674 179.9516 179.6257 -0.2553 -0.3512 179.8378 179.6169 -0.1941 0.3221 -179.7967 -179.7573 0.1238 175.7411 -64.2651 56.3575 60.3419 -179.6643 -59.0416 -61.3155 58.6784 179.301 -176.0908 -56.5015 64.2962 64.1679 -176.2428 -55.4451 -58.4145 61.1748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 283.15386099999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,21.4/rA:40P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s18;s19;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744024 0.000000 1.748705 2.766674 0.000000 1.596189 2.822615 2.783988 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6.149677 7.832583 4.599546 9.552541 8.549782 9.954847 6.009996 10.662313 7.855323 2.542131 2.535781 5.424883 5.383177 0.000000 3.222795 2.800901 4.587842 2.647394 4.589734 5.671941 4.529530 6.118254 5.501045 6.554383 4.232815 7.319568 6.116493 7.684576 5.001561 8.016736 5.885804 2.178399 4.903190 1.102844 6.391704 5.123342 6.568468 3.836356 7.878776 7.017604 8.479155 5.231948 9.004391 6.658821 3.108668 2.527452 4.420075 4.899181 1.796369 0.000000 3.908597 2.742307 5.310892 3.967939 4.806268 6.154445 4.461577 6.536978 5.627599 7.212557 3.663793 7.865998 6.078372 8.432795 4.317938 8.715188 5.502502 2.181626 5.946840 1.104025 7.435381 5.085417 7.244896 2.952985 8.371694 7.092331 9.305247 4.239351 9.753083 6.203166 2.545954 3.106776 5.732905 5.821008 1.790722 1.794628 0.000000 4.867507 5.904011 3.407202 5.006577 6.001508 5.905318 7.400111 7.160510 7.969892 5.137635 8.311531 7.694072 9.316012 5.855494 9.608669 7.107107 10.052651 6.172040 2.168850 7.202993 1.106154 6.088244 4.262676 8.154428 8.724463 9.900264 5.668236 10.392423 7.792545 11.108594 6.758247 5.329889 2.561529 2.516062 7.669441 6.901867 8.066290 0.000000 4.390043 5.288321 2.662977 5.083653 5.124371 5.089050 6.629454 6.469790 7.278117 4.284716 7.557239 7.093184 8.680624 5.173996 8.913917 6.525802 9.405583 5.867909 2.178871 7.110960 1.103769 4.939280 3.234885 7.372700 8.178820 9.314913 5.033426 9.706659 7.295336 10.493526 6.292606 5.242806 3.109080 2.546520 7.723381 6.978009 7.810276 1.791327 0.000000 4.073609 5.450480 2.727151 4.333883 4.770488 4.356264 6.175558 5.567504 6.541727 3.432236 7.273730 5.983664 7.898244 4.065204 8.511319 5.330110 8.780867 6.109108 2.178578 7.068355 1.103519 4.960424 2.630727 7.313719 7.024859 8.393123 3.911133 9.402076 6.020206 9.829788 6.796166 5.512020 2.519051 3.104543 7.756273 6.664684 7.769994 1.791387 1.794641 0.000000 0.3336897 0.2784389 0.1637594 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= 249 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 71373 LenC2= 12644 LenP2D= 39420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.79D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1224.35997821591 -1224.05780753145 0.302170684461 -1224.43552464319 -0.377717111739 -1223.88507909444 0.550445548756 -1224.89072171178 -1.005642617342 -1224.89733262817 -0.006610916397 -1224.90395137390 -0.006618745721 -1224.90466969531 -0.000718321414 -1224.90473832578 -0.000068630470 -1224.90474852058 -0.000010194799 -1224.90491680738 -0.000168286803 -1224.90490631223 0.000010495150 -1224.90491802947 -0.000011717234 -1224.90491821794 -0.000000188475 -1224.90491836951 -0.000000151568 -1224.90491838036 -0.000000010851 -1224.90491838070 -0.000000000336 -1224.90491838079 -0.000000000092 -1224.90491838076 0.000000000033 -1224.90491838 19 1.219291869115e+03 -6.540902654573e+03 2.261450671804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49636978e-01 1.21941539e-01 4.31581391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 8 8 8 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 1 1 1 1 1 -0.000120230 -0.000038952 -0.000015510 -0.000045369 0.000012315 0.000108473 0.000151361 0.000125287 -0.000070343 -0.000007830 0.000001991 0.000039252 0.000012812 0.000186154 -0.000011959 -0.000952629 0.004406481 0.000176794 0.000032744 -0.000083538 -0.000017146 0.000217119 0.002068377 -0.000315819 0.000019740 -0.000034279 0.000002572 0.002573480 -0.003037393 -0.001194842 0.000064418 0.000148690 -0.000055569 -0.002285176 0.002755765 0.001025329 -0.000051713 -0.000086125 0.000042159 0.000075329 -0.002432151 0.000172151 -0.000061459 0.000106823 0.000020588 0.000310665 -0.003921698 0.000195633 -0.000019338 0.000147222 -0.000008404 0.000054371 -0.000064022 -0.000027523 -0.000054730 -0.000062305 0.000054849 -0.000002430 -0.000002428 0.000002895 -0.000014623 -0.000003021 0.000004608 0.000002868 -0.000024104 0.000003657 0.000018355 -0.000170337 -0.000001463 0.000005221 0.000012032 0.000005943 0.000012081 0.000143685 -0.000023567 -0.000008381 -0.000003952 0.000006749 -0.000041257 -0.000066528 0.000023922 -0.000003649 0.000011532 0.000004806 0.000122313 -0.000137889 -0.000061680 0.000001649 0.000016684 0.000000031 -0.000087743 0.000008717 -0.000015960 0.000065875 0.000049834 -0.000047422 0.000034273 0.000024471 -0.000011643 -0.000012017 -0.000032197 -0.000029689 0.000031390 -0.000062024 0.000066593 -0.000081928 0.000002656 -0.000019299 0.000063243 0.000049393 -0.000033469 -0.000011349 -0.000002057 0.000008830 0.000007239 -0.000002998 0.000005647 -0.000014697 -0.000010113 -0.000010174 0.004406481 0.000804929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.90502560945 -1224.90504409293 -0.000018483481 -1224.90504370258 0.000000390346 -1224.90504423071 -0.000000528131 -1224.90504423653 -0.000000005816 -1224.90504425014 -0.000000013610 -1224.90504425080 -0.000000000659 -1224.90504425081 -0.000000000007 -1224.90504425076 0.000000000050 -1224.90504425 9 1.219335151778e+03 -6.538660719296e+03 2.260306973599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 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 -76.483817 -18.783726 -18.782975 -18.737546 -9.957404 -9.953696 -9.943991 -9.921487 -9.921209 -9.917184 -9.916851 -9.910137 -9.909648 -9.909484 -9.909105 -9.908724 -9.908113 -9.907844 -9.907091 -9.893618 -9.885304 -6.454589 -4.671600 -4.671205 -4.669010 -0.953731 -0.919724 -0.867295 -0.816959 -0.770502 -0.736409 -0.704602 -0.691868 -0.682331 -0.676490 -0.650685 -0.641902 -0.588743 -0.573543 -0.561195 -0.536888 -0.531063 -0.521056 -0.508914 -0.466417 -0.456758 -0.443912 -0.437790 -0.435577 -0.421512 -0.414411 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0.51510 0.25797 0.51581 0.27820 0.50983 0.24341 0.51636 0.27670 0.50714 0.28517 0.50499 0.22430 0.50918 0.27045 0.50695 0.28073 0.50855 0.26265 0.50951 0.25889 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 37 38 39 40 P O O O 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 H H H H H 1.265169 -0.513850 -0.517757 -0.628715 -0.830102 0.326802 0.323756 0.163834 0.165962 -0.401578 -0.393925 -0.393203 -0.393428 -0.236927 -0.235950 -0.233421 -0.232089 -0.242314 -0.224412 -0.649260 -0.662218 0.338962 0.278516 0.275669 0.241571 0.241445 0.227582 0.227517 0.227218 0.227051 0.226925 0.205983 0.246763 0.206941 0.207687 0.270720 0.220365 0.212312 0.228804 0.231596 0.00000 -3.69351582e-01 6.68545037e-02 4.49602783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9388 0.1699 1.1428 1.4887 -109.6075 -113.2956 -139.9114 -0.6309 -8.3918 -3.8953 11.3307 7.6425 -18.9732 -0.6309 -8.3918 -3.8953 50.6151 12.9818 -54.8927 22.3647 -1.1745 -41.0416 42.5333 7.7785 -20.5789 0.7537 -4181.2074 -3583.5074 -547.2565 -10.5240 92.1461 16.1235 44.8391 216.5627 114.2319 -1241.1803 -897.5299 -769.3691 4.4975 25.7466 14.6946 0 -1224.9050443 5.189E-9 4.985E-6 8.4240799,5.6820278,-14.1061077,-0.469051,-6.2390804,-2.8960667 C01 [X(C17H19O3P1)] -0.3693516 0.0668545 0.4496028 @ 0.000007644 0.000012982 0.000004705 0.000000747 -0.000003290 0.000000982 0.000005111 -0.000021310 -0.000006016 -0.000008064 0.000000152 -0.000001283 -0.000001100 0.000003980 -0.000002644 -0.000003876 0.000012765 0.000002232 0.000001427 -0.000003387 0.000002579 0.000006952 0.000004284 -0.000001787 -0.000001171 -0.000001367 0.000000364 0.000010996 -0.000014217 -0.000003421 0.000001857 0.000001436 -0.000001175 -0.000011361 0.000012189 0.000005194 0.000000718 0.000003254 0.000000324 -0.000006860 0.000003709 0.000006346 0.000002500 0.000001711 -0.000002100 0.000002379 -0.000013513 0.000003610 0.000001000 0.000000355 -0.000002193 -0.000002030 0.000003707 0.000000915 -0.000007496 -0.000000132 -0.000000625 0.000007955 0.000000262 0.000004574 0.000006213 0.000005381 0.000003611 -0.000002189 -0.000004998 0.000000064 -0.000002816 0.000000616 0.000003399 0.000000072 -0.000000896 -0.000003816 -0.000000418 0.000001574 0.000002972 0.000000484 0.000002968 0.000000172 -0.000001020 0.000000567 0.000003103 0.000001736 0.000000422 -0.000001981 -0.000002801 0.000003624 0.000004237 0.000001783 0.000002379 -0.000000910 -0.000001825 -0.000002872 -0.000003899 0.000002055 -0.000005038 -0.000007215 0.000004677 0.000000296 0.000003921 -0.000000577 0.000002285 0.000002757 0.000002025 -0.000000950 -0.000006717 -0.000001488 0.000000870 -0.000005354 -0.000000095 0.000000792 -0.000004379 -0.000005177 -0.000001744 0.000000170 -0.000000515 -0.000010750 -0.000000159 -0.000007452 0.000001903 -0.000000558 283.15386099999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,21.4/rA:40P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s18;s19;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242550 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.15386099999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,21.4/rA:40P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s18;s19;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28320.inp" -scrdir="/scratch/" chk=000242550-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 000242550 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 31 16 16 16 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 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000261 0.000053 0.118931 0.027457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538810e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.1135760847 256 592 256 80 80 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 40 40 40 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 0 0 0 0 283.15386099999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,21.4/rA:40P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s18;s19;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744156 0.000000 1.748855 2.776457 0.000000 1.595843 2.814511 2.787969 0.000000 1.893005 2.761228 2.799016 3.061378 0.000000 2.854992 4.162840 3.302523 3.602080 1.524994 0.000000 2.851351 3.273073 4.193591 3.594640 1.525865 2.395135 0.000000 3.838904 5.030661 4.631676 4.249988 2.411501 1.427614 2.360211 0.000000 3.837338 4.608078 5.056161 4.246430 2.411656 2.359889 1.427632 1.474543 0.000000 3.508160 4.965117 3.257021 4.194333 2.651678 1.405493 3.780365 2.465254 3.695770 0.000000 3.500680 3.231665 4.994439 4.178367 2.653047 3.780556 1.405559 3.696103 2.465257 5.142250 0.000000 5.053781 6.381784 5.635357 5.272164 3.750670 2.462122 3.744472 1.411406 2.625193 2.862176 5.027772 0.000000 5.050955 5.616986 6.404925 5.265147 3.751071 3.744083 2.462239 2.624904 1.411397 5.027334 2.862284 3.322268 0.000000 4.800205 6.325883 4.566765 5.220812 3.897461 2.427116 4.757693 2.818133 4.271995 1.417311 6.161136 2.460828 5.411152 0.000000 4.793112 4.550003 6.352023 5.204062 3.898535 4.757533 2.427056 4.271917 2.817907 6.160822 1.417284 5.411235 2.460712 6.990895 0.000000 5.438360 6.925035 5.595906 5.681503 4.320593 2.812809 4.742672 2.432344 3.859088 2.462993 6.113140 1.414304 4.714150 1.417281 6.675591 0.000000 5.433329 5.580489 6.949122 5.668949 4.321397 4.742387 2.812891 3.858878 2.432238 6.112742 2.463089 4.714149 1.414241 6.675521 1.417255 6.087117 0.000000 2.791510 1.492444 3.620426 3.246319 4.188984 5.514559 4.574412 6.343687 5.865503 6.239546 4.307841 7.663692 6.751062 7.575326 5.449064 8.195089 6.561464 0.000000 2.789567 3.749540 1.493113 3.135777 4.180758 4.487184 5.498047 5.754539 6.271383 4.192456 6.263842 6.601318 7.588121 5.291175 7.579459 6.391446 8.154861 4.096904 0.000000 3.503623 2.502634 4.740109 3.387860 4.796440 6.067907 4.757871 6.610421 5.913459 6.968012 4.252933 7.901760 6.539654 8.200725 5.083464 8.607433 6.167705 1.531610 5.147921 0.000000 3.994160 5.098310 2.438239 4.367377 4.966628 4.877775 6.404591 6.181537 6.986951 4.135618 7.353755 6.779002 8.357647 4.980061 8.664465 6.250854 9.102301 5.582494 1.527676 6.667244 0.000000 2.390506 2.763307 2.821262 3.849921 1.106103 2.205294 2.205341 3.206454 3.206152 3.013773 3.015189 4.472460 4.472436 4.326305 4.327241 4.911530 4.911923 4.247681 4.310940 5.109101 5.016167 0.000000 3.395917 4.772271 2.611775 4.239002 2.939179 2.174273 4.322240 3.457377 4.532467 1.094163 5.582006 3.956325 5.916747 2.192079 6.748079 3.458922 6.886887 5.967730 3.454575 6.890795 3.223286 3.034420 0.000000 3.383753 2.580336 4.800669 4.215911 2.940273 4.322271 2.174059 4.532676 3.457249 5.581842 1.094252 5.917083 3.956496 6.748240 2.192536 6.887167 3.459299 3.535066 6.036567 3.594414 7.228637 3.037625 5.826362 0.000000 5.915502 7.161160 6.650146 6.008382 4.596609 3.460810 4.277289 2.186112 2.944243 3.957798 5.406147 1.095641 3.156122 3.453462 5.510042 2.182993 4.562489 8.410309 7.609680 8.496543 7.833020 5.342796 5.051954 6.394442 0.000000 5.913626 6.633159 7.181854 6.003610 4.596833 4.276887 3.460957 2.943894 2.186208 5.405739 3.957894 3.156074 1.095627 5.509985 3.453303 4.562500 2.182848 7.764825 8.307931 7.521945 8.962300 5.342700 6.394091 5.052116 2.636916 0.000000 5.537872 7.082529 5.003632 5.935310 4.815385 3.422020 5.796900 3.913744 5.366131 2.179165 7.194086 3.448180 6.500552 1.095678 8.068631 2.178144 7.770761 8.277292 5.517610 8.992524 4.900456 5.134267 2.524641 7.722291 4.351278 6.560188 0.000000 5.529065 4.990141 7.107505 5.914749 4.816408 5.796700 3.421807 5.366030 3.913480 7.193730 2.178871 6.500650 3.448106 8.068619 1.095633 7.770850 2.178191 5.682601 8.303024 5.167643 9.472873 5.135558 7.722061 2.524925 6.560279 4.351182 9.140782 0.000000 6.495073 8.010248 6.593717 6.638590 5.415225 3.908527 5.775639 3.427436 4.783166 3.450387 7.122070 2.176800 5.460433 2.177600 7.583691 1.095795 6.866490 9.259886 7.287040 9.639062 7.012306 5.992073 4.358867 7.936212 2.511039 5.119540 2.499499 8.674492 0.000000 6.489791 6.581261 8.032932 6.625140 5.416029 5.775346 3.908617 4.782923 3.427377 7.121669 3.450451 5.460402 2.176785 7.583618 2.177585 6.866482 1.095804 7.473341 9.214595 6.943281 10.171511 5.992527 7.935906 4.359281 5.119487 2.510909 8.674382 2.499621 7.548376 0.000000 3.632402 2.050367 4.236940 4.310061 4.791406 6.202936 5.155738 7.068087 6.529567 6.918901 4.725267 8.426536 7.383022 8.300146 5.845611 8.962152 7.077574 1.103255 4.760988 2.198114 6.172489 4.618673 6.578222 3.782561 9.180800 8.437606 8.985255 5.943607 10.044318 7.962607 0.000000 2.890213 2.139230 3.302538 3.137010 4.581261 5.731063 5.216332 6.685449 6.420900 6.238994 5.178126 7.921259 7.411605 7.546470 6.363218 8.289238 7.374886 1.108077 3.384853 2.189041 4.881333 4.671227 5.837252 4.506608 8.734145 8.371614 8.135739 6.682458 9.323306 8.316365 1.796022 0.000000 2.783941 3.921711 2.129092 2.527900 4.352676 4.587610 5.494074 5.684140 6.159407 4.409441 6.248588 6.479944 7.393719 5.392348 7.465548 6.341457 7.964609 4.116723 1.106702 4.872492 2.194214 4.736146 3.887867 6.105548 7.416624 8.066590 5.679144 8.190884 7.202423 8.981562 4.961898 3.371217 0.000000 3.290645 3.749402 2.110867 3.701589 4.815300 5.362345 6.074990 6.643156 7.010765 5.168349 6.648285 7.585256 8.297216 6.331622 7.991944 7.438361 8.720305 3.776644 1.106909 4.955517 2.187269 4.795957 4.383636 6.244562 8.586134 9.093819 6.556340 8.606243 8.357653 9.774273 4.272728 2.914867 1.806146 0.000000 4.478355 3.454114 5.541320 4.232214 5.876269 7.131245 5.862086 7.693397 7.002803 7.971865 5.303257 8.964503 7.582222 9.203130 6.045330 9.642397 7.145698 2.172480 5.735608 1.106792 7.261497 6.149676 7.832582 4.599546 9.552540 8.549781 9.954846 6.009995 10.662313 7.855323 2.542132 2.535781 5.424882 5.383176 0.000000 3.222795 2.800901 4.587841 2.647394 4.589734 5.671940 4.529530 6.118255 5.501045 6.554383 4.232816 7.319568 6.116492 7.684576 5.001561 8.016736 5.885804 2.178399 4.903189 1.102844 6.391704 5.123342 6.568468 3.836356 7.878776 7.017604 8.479155 5.231948 9.004391 6.658821 3.108667 2.527451 4.420074 4.899180 1.796368 0.000000 3.908597 2.742308 5.310893 3.967939 4.806269 6.154445 4.461577 6.536978 5.627599 7.212557 3.663793 7.865997 6.078371 8.432795 4.317937 8.715188 5.502501 2.181627 5.946841 1.104026 7.435382 5.085417 7.244896 2.952984 8.371693 7.092331 9.305246 4.239350 9.753083 6.203166 2.545955 3.106776 5.732905 5.821008 1.790723 1.794628 0.000000 4.867506 5.904010 3.407202 5.006577 6.001507 5.905317 7.400111 7.160510 7.969892 5.137635 8.311531 7.694071 9.316012 5.855493 9.608668 7.107106 10.052650 6.172039 2.168849 7.202992 1.106153 6.088244 4.262675 8.154427 8.724462 9.900263 5.668236 10.392423 7.792545 11.108594 6.758246 5.329889 2.561528 2.516062 7.669441 6.901866 8.066290 0.000000 4.390043 5.288321 2.662976 5.083653 5.124371 5.089049 6.629454 6.469790 7.278117 4.284716 7.557239 7.093184 8.680624 5.173996 8.913916 6.525802 9.405583 5.867908 2.178871 7.110960 1.103769 4.939280 3.234884 7.372700 8.178819 9.314912 5.033426 9.706658 7.295335 10.493526 6.292606 5.242807 3.109080 2.546520 7.723381 6.978008 7.810277 1.791326 0.000000 4.073610 5.450480 2.727151 4.333884 4.770488 4.356264 6.175559 5.567505 6.541728 3.432236 7.273730 5.983665 7.898244 4.065204 8.511319 5.330111 8.780867 6.109107 2.178578 7.068355 1.103518 4.960425 2.630728 7.313720 7.024860 8.393124 3.911133 9.402077 6.020207 9.829789 6.796166 5.512021 2.519052 3.104543 7.756273 6.664684 7.769994 1.791386 1.794641 0.000000 C17H19O3P 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 0 0 0 0 283.15386099999984 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,21.4/rA:40P4OOO1CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s18;s19;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3336898 0.2784389 0.1637594 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= 71373 LenC2= 12644 LenP2D= 39420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.79D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1224.35802308263 -1224.05859509721 0.299427985421 -1224.44497492342 -0.386379826213 -1223.84298843012 0.601986493296 -1224.88975135215 -1.046762922025 -1224.89757711072 -0.007825758570 -1224.90412431084 -0.006547200120 -1224.90480815691 -0.000683846071 -1224.90486812405 -0.000059967142 -1224.90487751555 -0.000009391498 -1224.90503928129 -0.000161765739 -1224.90502976664 0.000009514652 -1224.90504081136 -0.000011044722 -1224.90504083541 -0.000000024055 -1224.90504101368 -0.000000178263 -1224.90504102280 -0.000000009120 -1224.90504102310 -0.000000000300 -1224.90504102319 -0.000000000096 -1224.90504102324 -0.000000000049 -1224.90504102 19 1.219335037341e+03 -6.538660396756e+03 2.260306742307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588877. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 6.23D+02 1.49D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 9.35D+01 2.38D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.58D-01 7.77D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.30D-04 9.11D-04. 83 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 3.60D-08 1.70D-05. 11 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.26D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.57D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.288 9.101 287.626 -21.660 6.760 127.823 425.819 20.494 535.399 -73.493 22.132 265.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4078.700S Thu Feb 1 17:14:57 2018 -76.48382 -18.78373 -18.78297 -18.73755 -9.95740 -9.95370 -9.94399 -9.92149 -9.92121 -9.91719 -9.91685 -9.91015 -9.90965 -9.90950 -9.90911 -9.90873 -9.90811 -9.90785 -9.90709 -9.89362 -9.88530 -6.45459 -4.67160 -4.67121 -4.66902 -0.95373 -0.91972 -0.86730 -0.81696 -0.77050 -0.73641 -0.70460 -0.69187 -0.68233 -0.67649 -0.65069 -0.64190 -0.58874 -0.57354 -0.56119 -0.53689 -0.53107 -0.52106 -0.50891 -0.46642 -0.45676 -0.44391 -0.43779 -0.43558 -0.42151 -0.41441 -0.40543 -0.39483 -0.38660 -0.38176 -0.37847 -0.37413 -0.37150 -0.36481 -0.35682 -0.34479 -0.34357 -0.33436 -0.32778 -0.32084 -0.31868 -0.31731 -0.31485 -0.29985 -0.29904 -0.28982 -0.28682 -0.25874 -0.25307 -0.24439 -0.23896 -0.22802 -0.22569 -0.21953 -0.19950 -0.06871 -0.05901 -0.03389 -0.02129 -0.00429 0.01709 0.02527 0.05366 0.07275 0.07911 0.08980 0.09402 0.09876 0.10475 0.10928 0.12136 0.12285 0.12650 0.12892 0.13399 0.13619 0.14131 0.14881 0.16191 0.16253 0.16668 0.16896 0.17302 0.17795 0.18274 0.18667 0.19048 0.19140 0.19777 0.20674 0.20993 0.21254 0.22558 0.23411 0.24871 0.25197 0.25256 0.25679 0.26704 0.26839 0.27264 0.27935 0.28160 0.28863 0.29048 0.29661 0.30003 0.31492 0.31920 0.32403 0.32546 0.33071 0.34270 0.35162 0.35371 0.35915 0.36353 0.36644 0.36968 0.37581 0.37835 0.38563 0.39136 0.39802 0.40623 0.40873 0.41313 0.42272 0.43076 0.43412 0.44594 0.44683 0.45614 0.46416 0.47279 0.48453 0.48614 0.51472 0.52251 0.52939 0.53895 0.55321 0.56702 0.58242 0.59396 0.60108 0.60279 0.61103 0.62080 0.64438 0.64899 0.66664 0.67946 0.69450 0.72009 0.72633 0.75436 0.76059 0.79348 0.80611 0.81321 0.81928 0.83240 0.83770 0.86194 0.88140 0.89945 0.90125 0.92480 0.93506 0.94449 0.95327 0.96453 0.96964 0.98326 0.98779 0.99800 1.00926 1.02065 1.03674 1.05526 1.07046 1.07887 1.09347 1.11081 1.12105 1.12997 1.14672 1.16001 1.16114 1.17536 1.18047 1.19555 1.23125 1.24228 1.26012 1.26979 1.27905 1.32272 1.37403 1.40626 1.46538 1.48873 1.55624 1.58020 1.73357 4.70217 4.77414 4.82904 6.27151 22.29336 22.44891 22.46902 22.49648 22.52372 22.57606 22.59364 22.61670 22.61869 22.62563 22.65598 22.67180 22.70845 22.71439 22.73963 22.79063 22.81342 41.46352 41.50365 41.54526 166.63829 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 37 38 39 40 P O O O 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 H H H H H 1.265307 -0.513812 -0.517867 -0.628689 -0.829900 0.326600 0.323633 0.163681 0.165914 -0.401384 -0.393885 -0.393194 -0.393376 -0.236887 -0.235942 -0.233375 -0.232111 -0.242291 -0.224429 -0.649337 -0.662229 0.338945 0.278460 0.275688 0.241602 0.241426 0.227561 0.227505 0.227209 0.227055 0.226902 0.205958 0.246774 0.206957 0.207693 0.270753 0.220375 0.212315 0.228801 0.231595 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 P O O O C C C C C C C C C C C C C C C C C 1.265307 -0.513812 -0.517867 -0.628689 -0.490955 0.326600 0.323633 0.163681 0.165914 -0.122923 -0.118198 -0.151592 -0.151950 -0.009326 -0.008437 -0.006166 -0.005056 0.190569 0.229303 0.049484 0.010481 0.00000 4.13464689e-01 3.91640579e-02 -4.13066528e-01 2.44287942e+02 9.10099373e+00 2.87625534e+02 -2.16597677e+01 6.75959901e+00 1.27822531e+02 -16.5935 0.0002 0.0007 0.0011 1.9619 3.5419 6.7820 21.7606 27.1495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1985 21.4506 27.0947 47.5688 54.3114 77.9503 93.7989 98.6498 126.5484 133.4437 158.5066 187.1745 191.8020 204.9521 228.0364 247.5852 253.1948 263.0823 288.2109 346.5995 374.8263 407.7822 415.5668 435.3845 440.1065 444.8178 506.2258 521.4076 564.6195 578.5138 601.2660 618.1852 647.1123 658.9640 688.0761 741.5055 748.3305 751.7259 785.3487 795.4403 797.8196 810.5879 828.0276 862.5477 867.9016 873.3816 885.0066 888.9455 956.5787 957.4802 989.1493 990.8842 995.9025 1011.2022 1020.0357 1021.9231 1024.6283 1031.7551 1093.6986 1094.6330 1100.2669 1108.1492 1131.2590 1140.5982 1143.9487 1169.4624 1169.9594 1171.8177 1190.6935 1193.5737 1246.1706 1260.7587 1265.1416 1294.9750 1305.5620 1344.1688 1356.1126 1378.1971 1389.4709 1389.7317 1403.7194 1439.3318 1444.4912 1458.6289 1460.9251 1466.1674 1466.9928 1479.7285 1483.7340 1489.2028 1490.0304 1591.4809 1591.9995 1617.2314 1621.0651 2983.0355 2985.8716 2989.7439 2990.5540 3025.5086 3048.4161 3069.5923 3082.1514 3085.1570 3102.9714 3110.1122 3125.6625 3126.7312 3137.6496 3139.2189 3153.6954 3154.6701 3166.7968 3167.7932 2.9051 3.4567 3.1443 3.1554 3.7306 2.6394 5.5528 4.3957 4.2354 4.0003 4.2251 6.2123 3.6914 4.4230 1.8664 2.2484 1.7647 1.9842 4.2969 3.4849 5.0205 4.4447 4.9289 4.2776 3.9255 3.0289 4.8702 6.1142 3.8018 4.8279 6.7552 6.9005 5.0838 6.1887 5.2369 5.0566 1.6910 1.7662 2.2117 2.1284 1.1241 1.1215 3.5545 3.5676 4.3085 3.5521 1.4244 1.6049 1.3990 1.4123 1.3512 1.3233 5.8366 3.0284 4.9013 2.5516 3.2269 2.0418 2.1277 2.1230 2.1785 1.7044 1.2649 1.4806 1.5371 1.1681 1.1492 1.2380 2.3665 2.2021 1.9234 1.1287 1.1266 1.4843 1.9331 1.2244 1.2407 8.9404 1.2425 1.2275 3.6773 2.2386 2.8218 1.0405 1.0431 1.0781 2.6245 1.0711 3.4792 1.0947 1.0547 6.5637 7.0694 7.4354 7.0848 1.0546 1.0409 1.0403 1.0565 1.0838 1.1076 1.1011 1.0976 1.0980 1.1024 1.1025 1.0855 1.0854 1.0904 1.0905 1.0950 1.0952 1.0994 1.0990 0.0004 0.0009 0.0014 0.0042 0.0065 0.0094 0.0288 0.0252 0.0400 0.0420 0.0625 0.1282 0.0800 0.1095 0.0572 0.0812 0.0667 0.0809 0.2103 0.2467 0.4156 0.4355 0.5015 0.4777 0.4480 0.3531 0.7353 0.9794 0.7141 0.9520 1.4389 1.5537 1.2543 1.5833 1.4608 1.6381 0.5579 0.5880 0.8037 0.7934 0.4216 0.4342 1.4359 1.5639 1.9121 1.5964 0.6573 0.7472 0.7543 0.7628 0.7789 0.7655 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