Gaussian 09 GINC-KIMIK2027 CBGUSER 000276199 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2454999999998 0 1 AuxInfo=1/0/N:24,23,17,18,15,16,20,22,21,19,11,12,9,10,13,14,8,6,7,5,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s5;s8;s9;s10;s11s15;s12s16;s8;s13;s14s20;s14;s19;s22s23;s9;s10;s11;s12;s13;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28037.inp" -scrdir="/scratch/" chk=000276199.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 000276199 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 16 12 12 12 12 12 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 1 1 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 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 0 0 0 0 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 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 R43 R44 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 2 30 3 4 5 6 9 7 10 8 13 7 11 12 14 19 15 25 16 26 17 27 18 28 20 29 21 22 17 31 18 32 33 34 23 35 21 36 37 24 38 24 39 40 1.436 0.9823 1.5377 1.5324 1.5204 1.4259 1.3818 1.4279 1.3812 1.4396 1.3787 1.4728 1.3865 1.3857 1.4226 1.433 1.4095 1.0877 1.4102 1.0894 1.4081 1.0871 1.4087 1.0868 1.4222 1.0925 1.4303 1.4325 1.3934 1.0888 1.3927 1.089 1.0895 1.0892 1.3715 1.0975 1.3706 1.089 1.0891 1.371 1.089 1.4247 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 7 4 4 6 5 5 14 3 3 15 4 4 16 6 6 17 7 7 18 5 5 20 8 8 21 9 9 17 10 10 18 11 11 15 12 12 16 8 8 23 13 13 21 14 14 20 14 14 24 19 19 24 22 22 23 1 2 2 2 2 2 2 3 3 3 4 4 4 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 23 23 23 24 24 24 30 3 4 5 4 5 5 6 9 9 7 10 10 8 13 13 7 11 11 6 12 12 14 19 19 15 25 25 16 26 26 17 27 27 18 28 28 20 29 29 21 22 22 17 31 31 18 32 32 15 33 33 16 34 34 23 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 110.1767 108.1893 106.0736 112.1979 102.4296 114.4563 112.7288 109.9749 129.141 120.8615 109.9608 129.2414 120.7972 121.9015 118.4616 119.605 108.7444 120.5562 130.6975 108.8838 120.5985 130.5176 118.6695 123.4544 117.8736 118.4226 121.3591 120.2171 118.3986 121.2281 120.3733 118.394 121.1389 120.4667 118.4004 121.1753 120.4242 121.3717 120.93 117.6982 120.0014 119.8146 120.1824 120.8105 119.2312 119.9582 120.9032 119.1096 119.9872 120.9547 119.1795 119.8657 120.9021 119.1788 119.9191 121.2431 118.7072 120.0496 120.164 118.7033 121.1328 120.1592 118.8081 121.0316 120.6278 118.5043 120.8678 120.5437 120.698 118.7583 119.889 121.145 118.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 30 30 30 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 2 2 13 13 2 2 8 8 3 3 11 11 3 3 7 7 4 4 6 6 5 5 19 19 5 5 14 14 3 3 25 25 4 4 26 26 6 6 27 27 7 7 28 28 5 5 29 29 8 8 22 22 8 8 21 21 9 9 31 31 10 10 32 32 8 8 35 35 13 13 36 36 14 14 38 38 19 19 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 3 4 5 6 9 6 9 6 9 7 10 7 10 7 10 8 13 8 13 8 13 7 11 7 11 15 25 15 25 6 12 6 12 16 26 16 26 14 19 14 19 20 29 20 29 4 12 4 12 17 27 17 27 18 28 18 28 21 22 21 22 23 35 23 35 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 21 36 21 36 20 37 20 37 24 38 24 38 11 33 11 33 12 34 12 34 24 39 24 39 14 37 14 37 23 40 23 40 22 40 22 40 -63.4779 -172.7742 63.7318 -111.2534 66.9997 0.5146 178.7677 122.8506 -58.8963 113.3181 -66.9694 -0.0202 179.6922 -123.5217 56.1907 33.562 -148.5 157.3388 -24.7232 -86.1173 91.8207 -0.815 178.7374 -179.2366 0.3157 -178.2791 2.126 -0.1918 -179.7867 -0.462 179.6664 179.7973 -0.0743 -179.7113 0.2092 -0.0259 179.8945 179.8964 0.4905 1.9814 -177.4245 -179.6466 0.1867 -1.66 178.1733 0.7972 -179.3482 -178.6943 1.1603 -0.2162 -179.9679 179.2246 -0.5271 0.1142 179.9836 -179.726 0.1434 -0.9677 179.4943 178.4716 -1.0664 -179.7938 0.103 0.7959 -179.3074 -0.0187 179.9383 179.5809 -0.4621 0.0838 -179.8977 -179.8374 0.1811 0.0066 -179.8647 179.76 -0.1113 -0.0569 179.8992 -179.9273 0.0288 0.2705 -179.7095 -179.5681 0.452 -0.4003 179.9778 179.1359 -0.4859 0.6164 -179.5226 -178.9207 0.9403 0.1135 179.9839 -179.8431 0.0273 -0.0431 -179.9989 179.9383 -0.0175 -0.051 179.9783 -179.9464 0.0829 0.7738 -179.6129 -179.2468 0.3665 0.1466 179.9962 -179.7111 0.1386 -0.4339 179.7132 179.5374 -0.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 15576 NPrTT= 80752 LenC2= 13942 LenP2D= 45020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.02D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00807 0.00926 0.01258 0.01417 0.01500 0.01611 0.01692 0.01701 0.01734 0.01821 0.01846 0.01944 0.01978 0.01998 0.02032 0.02036 0.02059 0.02079 0.02082 0.02086 0.02086 0.02106 0.02124 0.02137 0.02143 0.02155 0.02178 0.02198 0.02199 0.02201 0.02238 0.02283 0.02324 0.03784 0.05841 0.07533 0.10864 0.13710 0.14849 0.15942 0.15984 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16021 0.16066 0.16150 0.16300 0.21442 0.21984 0.22005 0.22013 0.22097 0.22534 0.22630 0.22737 0.23522 0.24450 0.24797 0.24894 0.24994 0.25332 0.27827 0.30026 0.30366 0.33295 0.33677 0.34355 0.34488 0.34875 0.34904 0.34910 0.34917 0.34929 0.34930 0.34936 0.34955 0.34987 0.35040 0.35128 0.35164 0.35193 0.35285 0.36532 0.37985 0.38728 0.39089 0.39882 0.40486 0.41235 0.41484 0.41535 0.42364 0.43386 0.43516 0.45536 0.45764 0.46975 0.47033 0.48135 0.48214 0.48608 0.49165 0.49559 0.50447 0.51350 0.53714 RFO step: Lambda=-7.89455268D-08. 1 2 3 0.00069605 0.00000137 0.00000000 0.00000138 0.00000014 0.00000014 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 R43 R44 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 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.82804 1.87625 2.91335 2.91743 2.92242 2.68769 2.65348 2.69398 2.65164 2.74891 2.65306 2.79209 2.66520 2.66341 2.75116 2.72299 2.68105 2.07271 2.68138 2.06657 2.67601 2.07066 2.67481 2.07054 2.69526 2.06757 2.70742 2.71226 2.67664 2.07027 2.67473 2.07045 2.07074 2.07080 2.63928 2.06357 2.63127 2.06984 2.07232 2.63479 2.07271 2.70083 2.07096 2.07030 1.87983 1.87715 1.85605 1.95965 1.77159 2.00508 1.97903 1.93284 2.23943 2.10846 1.92530 2.25524 2.10263 2.14637 2.06117 2.07384 1.89312 2.10222 2.28781 1.90012 2.10705 2.27602 2.06901 2.16630 2.04785 2.07502 2.11310 2.09489 2.07480 2.11434 2.09404 2.07367 2.11114 2.09836 2.07286 2.11087 2.09945 2.13302 2.08089 2.06925 2.09702 2.09135 2.09479 2.10116 2.09180 2.09021 2.10641 2.08744 2.08933 2.10583 2.09035 2.08701 2.10256 2.09148 2.08913 2.11847 2.06837 2.09587 2.09434 2.08408 2.10476 2.09907 2.07542 2.10869 2.11415 2.06607 2.10296 2.11022 2.08588 2.08708 2.08431 2.10334 2.09553 -1.07977 -2.96656 1.14269 -1.88991 1.17594 0.05514 3.12099 2.19755 -1.01979 1.92630 -1.22207 -0.03474 3.10007 -2.19495 0.93986 0.66740 -2.53963 2.81972 -0.38732 -1.43690 1.63926 -0.05598 3.07723 -3.12839 0.00482 -3.06010 0.10188 -0.00098 -3.12219 0.00398 -3.13792 -3.13151 0.00977 3.13726 -0.00906 -0.01171 3.12516 3.08865 -0.04489 0.01295 -3.12059 -3.08556 0.04727 -0.00662 3.12620 0.03223 -3.10901 -3.09978 0.04217 -0.00506 3.14038 3.12599 -0.01177 -0.00139 -3.14016 3.13982 0.00105 -0.00913 3.14075 3.12496 -0.00835 3.13984 -0.03523 0.00622 3.11433 -0.00248 -3.13832 3.11895 -0.01689 0.00559 -3.13864 -3.13133 0.00763 0.00161 -3.14013 3.13939 -0.00235 -0.00474 -3.14101 3.13405 -0.00222 -0.00411 3.13888 -3.13699 0.00600 -0.00144 -3.13851 3.13185 -0.00522 0.00538 -3.13927 -3.12794 0.01060 0.00218 -3.13927 3.13802 -0.00342 0.00268 3.13895 -3.13628 0.00000 -0.00091 3.13667 -3.10851 0.02908 0.00813 -3.13807 -3.13487 0.00211 0.00011 -3.14155 -3.13837 0.00316 -0.00240 3.13926 -3.13998 0.00168 -0.00009 0.00001 0.00000 0.00002 0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 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0.00033 -0.00009 -0.00003 0.00008 0.00015 0.00002 -0.00004 -0.00001 -0.00007 -0.00014 -0.00002 0.00001 -0.00003 0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00007 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00004 -0.00002 -0.00003 -0.00008 -0.00002 -0.00002 -0.00001 -0.00002 0.00018 0.00006 0.00003 0.00003 -0.00001 -0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00008 0.00007 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00006 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00006 -0.00003 0.00004 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00006 -0.00008 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00008 -0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00005 0.00003 -0.00008 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00278 0.00275 0.00279 -0.00001 0.00004 0.00003 0.00009 -0.00007 -0.00001 0.00022 0.00018 0.00015 0.00011 0.00025 0.00020 0.00002 -0.00001 0.00010 0.00006 0.00001 -0.00003 -0.00020 -0.00014 -0.00025 -0.00019 0.00010 0.00002 0.00016 0.00008 -0.00028 -0.00002 -0.00023 0.00002 0.00008 -0.00004 0.00003 -0.00009 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00004 0.00029 0.00000 0.00023 -0.00006 0.00010 -0.00014 0.00017 -0.00007 0.00000 -0.00011 0.00032 0.00021 0.00005 0.00004 0.00004 0.00003 0.00001 -0.00028 0.00002 -0.00027 -0.00005 -0.00012 0.00003 -0.00004 -0.00010 -0.00002 0.00002 0.00010 0.00001 -0.00017 0.00024 0.00007 -0.00007 -0.00007 0.00004 0.00004 -0.00004 -0.00011 0.00001 -0.00006 -0.00008 0.00006 -0.00007 0.00007 -0.00009 0.00009 -0.00010 0.00008 -0.00003 0.00014 0.00004 0.00022 0.00012 0.00012 0.00004 0.00004 0.00000 -0.00008 0.00029 0.00022 0.00007 -0.00006 0.00015 0.00001 0.00011 0.00010 -0.00008 -0.00009 -0.00006 -0.00006 0.00002 0.00002 0.00018 0.00004 0.00003 0.00005 0.00006 0.00004 -0.00003 -0.00003 -0.00005 -0.00006 0.00007 -0.00004 -0.00004 -0.00001 -0.00007 0.00004 0.00009 0.00001 0.00008 0.00000 0.00007 0.00001 0.00005 0.00002 -0.00002 0.00002 0.00000 0.00006 -0.00007 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00002 0.00000 -0.00008 -0.00015 -0.00022 -0.00001 -0.00001 0.00006 0.00030 -0.00006 0.00006 -0.00002 0.00002 -0.00019 0.00017 0.00017 -0.00011 -0.00008 0.00005 -0.00002 -0.00003 -0.00002 -0.00013 0.00015 0.00004 -0.00010 0.00006 0.00003 0.00009 -0.00012 -0.00006 0.00010 -0.00003 0.00004 0.00007 -0.00011 0.00003 0.00015 -0.00018 0.00006 0.00000 -0.00007 0.00006 0.00000 -0.00006 -0.00002 -0.00015 0.00017 -0.00006 -0.00005 0.00011 -0.00002 -0.00011 0.00013 0.00005 -0.00017 0.00011 -0.00008 -0.00003 0.00009 -0.00002 -0.00012 0.00014 -0.00006 -0.00007 0.00013 -0.00003 -0.00008 0.00011 0.00004 0.00009 -0.00013 0.00000 0.00013 -0.00013 0.00486 0.00503 0.00482 0.00058 0.00033 0.00027 0.00002 0.00067 0.00042 -0.00039 -0.00042 -0.00015 -0.00017 -0.00037 -0.00039 0.00007 -0.00038 -0.00009 -0.00055 0.00015 -0.00030 -0.00031 -0.00017 -0.00008 0.00006 0.00021 0.00045 -0.00007 0.00018 -0.00003 0.00020 0.00000 0.00022 -0.00008 -0.00031 -0.00010 -0.00033 -0.00033 -0.00028 0.00013 0.00018 0.00035 0.00031 -0.00008 -0.00011 0.00021 -0.00005 0.00005 -0.00021 -0.00003 0.00001 0.00015 0.00018 -0.00014 -0.00025 0.00014 0.00003 -0.00004 0.00006 -0.00009 0.00001 -0.00008 -0.00049 -0.00003 -0.00044 0.00005 0.00013 -0.00019 -0.00011 -0.00009 -0.00012 0.00013 0.00011 0.00001 -0.00006 -0.00002 -0.00009 -0.00005 -0.00001 0.00006 0.00010 -0.00007 -0.00024 -0.00003 -0.00020 -0.00011 -0.00012 -0.00020 -0.00021 0.00000 0.00002 0.00009 0.00011 -0.00002 0.00005 -0.00010 -0.00003 0.00017 0.00013 0.00019 0.00015 0.00005 0.00000 0.00047 0.00041 0.00016 0.00017 0.00033 0.00034 0.00002 0.00008 0.00000 0.00006 -0.00004 -0.00010 0.00001 -0.00005 2.82822 1.87629 2.91339 2.91748 2.92248 2.68772 2.65345 2.69395 2.65158 2.74885 2.65313 2.79205 2.66516 2.66340 2.75109 2.72303 2.68114 2.07272 2.68146 2.06657 2.67608 2.07067 2.67486 2.07056 2.69524 2.06759 2.70742 2.71232 2.67657 2.07027 2.67469 2.07045 2.07073 2.07081 2.63928 2.06353 2.63132 2.06984 2.07232 2.63476 2.07272 2.70087 2.07098 2.07030 1.87975 1.87700 1.85583 1.95964 1.77158 2.00514 1.97933 1.93279 2.23949 2.10844 1.92532 2.25505 2.10280 2.14654 2.06105 2.07376 1.89317 2.10220 2.28778 1.90010 2.10692 2.27617 2.06905 2.16620 2.04791 2.07504 2.11319 2.09477 2.07474 2.11444 2.09400 2.07372 2.11121 2.09825 2.07289 2.11103 2.09927 2.13308 2.08089 2.06918 2.09708 2.09135 2.09473 2.10114 2.09165 2.09038 2.10635 2.08740 2.08943 2.10581 2.09024 2.08714 2.10262 2.09131 2.08924 2.11839 2.06834 2.09596 2.09432 2.08396 2.10490 2.09901 2.07535 2.10882 2.11412 2.06599 2.10306 2.11026 2.08597 2.08695 2.08432 2.10347 2.09540 -1.07491 -2.96152 1.14751 -1.88934 1.17627 0.05541 3.12101 2.19821 -1.01937 1.92590 -1.22249 -0.03489 3.09990 -2.19532 0.93947 0.66747 -2.54002 2.81962 -0.38786 -1.43675 1.63895 -0.05629 3.07706 -3.12847 0.00488 -3.05989 0.10233 -0.00105 -3.12202 0.00396 -3.13772 -3.13152 0.00999 3.13719 -0.00937 -0.01181 3.12482 3.08832 -0.04517 0.01307 -3.12041 -3.08521 0.04758 -0.00670 3.12609 0.03244 -3.10906 -3.09973 0.04196 -0.00508 3.14038 3.12614 -0.01158 -0.00153 -3.14041 3.13995 0.00108 -0.00916 3.14081 3.12487 -0.00834 3.13976 -0.03572 0.00619 3.11389 -0.00243 -3.13818 3.11876 -0.01700 0.00550 -3.13875 -3.13119 0.00774 0.00161 -3.14020 3.13936 -0.00245 -0.00479 -3.14102 3.13411 -0.00212 -0.00417 3.13864 -3.13702 0.00580 -0.00155 -3.13863 3.13165 -0.00543 0.00537 -3.13926 -3.12785 0.01070 0.00216 -3.13922 3.13792 -0.00346 0.00285 3.13908 -3.13608 0.00015 -0.00086 3.13666 -3.10804 0.02949 0.00829 -3.13790 -3.13454 0.00246 0.00013 -3.14148 -3.13836 0.00322 -0.00244 3.13916 -3.13997 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000011 0.008980 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.411682e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 2 30 3 4 5 6 9 7 10 8 13 7 11 12 14 19 15 25 16 26 17 27 18 28 20 29 21 22 17 31 18 32 33 34 23 35 21 36 37 24 38 24 39 40 1.4965 0.9929 1.5417 1.5438 1.5465 1.4223 1.4042 1.4256 1.4032 1.4547 1.4039 1.4775 1.4104 1.4094 1.4559 1.4409 1.4187 1.0968 1.4189 1.0936 1.4161 1.0957 1.4154 1.0957 1.4263 1.0941 1.4327 1.4353 1.4164 1.0955 1.4154 1.0956 1.0958 1.0958 1.3966 1.092 1.3924 1.0953 1.0966 1.3943 1.0968 1.4292 1.0959 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 8 3 3 7 4 4 6 5 5 14 3 3 15 4 4 16 6 6 17 7 7 18 5 5 20 8 8 21 9 9 17 10 10 18 11 11 15 12 12 16 8 8 23 13 13 21 14 14 20 14 14 24 19 19 24 22 22 23 1 2 2 2 2 2 2 3 3 3 4 4 4 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 23 23 23 24 24 24 30 3 4 5 4 5 5 6 9 9 7 10 10 8 13 13 7 11 11 6 12 12 14 19 19 15 25 25 16 26 26 17 27 27 18 28 28 20 29 29 21 22 22 17 31 31 18 32 32 15 33 33 16 34 34 23 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 107.7062 107.5528 106.3441 112.2795 101.5047 114.8827 113.39 110.7437 128.31 120.8058 110.3117 129.2154 120.4718 122.9781 118.0962 118.8221 108.4679 120.4481 131.0818 108.8688 120.7251 130.4061 118.5454 124.1199 117.3331 118.8897 121.0718 120.0282 118.8774 121.1427 119.9794 118.8127 120.9596 120.2273 118.7661 120.9442 120.2895 122.2129 119.2261 118.5592 120.1502 119.8255 120.0225 120.3875 119.8513 119.7604 120.6884 119.6018 119.7096 120.6554 119.768 119.5766 120.4679 119.8332 119.6982 121.3791 118.5087 120.0844 119.9968 119.4091 120.5941 120.268 118.9126 120.8189 121.1319 118.3774 120.4905 120.9065 119.5121 119.5811 119.4222 120.5127 120.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 30 30 30 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 2 2 13 13 2 2 8 8 3 3 11 11 3 3 7 7 4 4 6 6 5 5 19 19 5 5 14 14 3 3 25 25 4 4 26 26 6 6 27 27 7 7 28 28 5 5 29 29 8 8 22 22 8 8 21 21 9 9 31 31 10 10 32 32 8 8 35 35 13 13 36 36 14 14 38 38 19 19 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 3 4 5 6 9 6 9 6 9 7 10 7 10 7 10 8 13 8 13 8 13 7 11 7 11 15 25 15 25 6 12 6 12 16 26 16 26 14 19 14 19 20 29 20 29 4 12 4 12 17 27 17 27 18 28 18 28 21 22 21 22 23 35 23 35 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 21 36 21 36 20 37 20 37 24 38 24 38 11 33 11 33 12 34 12 34 24 39 24 39 14 37 14 37 23 40 23 40 22 40 22 -61.8663 -169.9712 65.4713 -108.2841 67.3764 3.1592 178.8197 125.9101 -58.4294 110.3688 -70.0197 -1.9907 177.6208 -125.7614 53.8501 38.239 -145.5104 161.5578 -22.1916 -82.3283 93.9224 -3.2074 176.3123 -179.2437 0.276 -175.3308 5.8373 -0.0564 -178.8884 0.2283 -179.7895 -179.4225 0.5597 179.752 -0.5191 -0.6708 179.0582 176.9666 -2.5719 0.7418 -178.7967 -176.7896 2.7081 -0.3793 179.1183 1.8467 -178.1332 -177.604 2.4161 -0.2898 179.9303 179.1058 -0.6741 -0.0795 -179.9176 179.8983 0.0602 -0.523 179.9517 179.0469 -0.4784 179.8998 -2.0184 0.3562 178.438 -0.1418 -179.8122 178.7026 -0.9678 0.3204 -179.8306 -179.4118 0.4372 0.0921 -179.9164 179.8736 -0.1349 -0.2716 -179.9664 179.5676 -0.1272 -0.2353 179.8444 -179.7362 0.3436 -0.0823 -179.8234 179.442 -0.299 0.308 -179.867 -179.2179 0.6071 0.1248 -179.8667 179.7955 -0.1961 0.1535 179.8487 -179.6953 -0.0001 -0.0523 179.7178 -178.1042 1.6659 0.4658 -179.7982 -179.6149 0.1211 0.0063 -179.9977 -179.8151 0.181 -0.1375 179.8664 -179.9075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 292.2454999999998 AuxInfo=1/0/N:24,23,17,18,15,16,20,22,21,19,11,12,9,10,13,14,8,6,7,5,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s5;s8;s9;s10;s11s15;s12s16;s8;s13;s14s20;s14;s19;s22s23;s9;s10;s11;s12;s13;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435987 0.000000 2.409424 1.537747 0.000000 2.372550 1.532445 2.393217 0.000000 2.454250 1.520389 2.571399 2.541730 0.000000 3.331500 2.428181 1.425935 2.359923 3.573362 0.000000 3.318971 2.425128 2.356291 1.427893 3.555939 1.472785 0.000000 2.920010 2.587906 3.888922 3.393081 1.439575 4.896504 4.661073 0.000000 3.168101 2.637579 1.381848 3.755282 3.281743 2.442194 3.669125 4.528557 0.000000 3.123228 2.633272 3.755590 1.381228 3.225405 3.671166 2.442592 3.577027 5.095590 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85943 0.94068 0.92290 1.32703 1.12082 1.01280 0.49083 0.35097 0.27519 1.17436 0.81351 0.72869 0.68538 0.90613 0.90905 0.74120 0.03369 0.24245 0.02533 1.17434 0.81360 0.75209 0.40735 0.88975 0.92498 0.79150 -0.13178 -0.07651 0.18249 1.17434 0.81360 0.75647 0.37967 0.90180 0.90646 0.79696 -0.12469 -0.08795 0.13320 1.17433 0.81371 0.75086 0.38754 0.89599 0.82980 0.88452 -0.21575 0.11950 -0.00282 1.17433 0.81367 0.75580 0.44195 0.92858 0.90676 0.78824 -0.11185 -0.03313 0.17475 1.17432 0.81367 0.75518 0.43958 0.91236 0.91569 0.79696 -0.06467 -0.05194 0.17181 1.17430 0.81369 0.74954 0.47384 0.91599 0.83126 0.87984 -0.09326 0.11254 0.05341 1.17431 0.81395 0.74948 0.54023 0.92976 0.92922 0.78667 0.18157 0.08337 0.24955 1.17432 0.81391 0.75146 0.56624 0.94650 0.91906 0.77581 0.21932 0.00971 0.22797 1.17432 0.81398 0.74922 0.55261 0.93406 0.92094 0.78554 0.14839 0.10417 0.23600 1.17432 0.81399 0.74951 0.54420 0.93665 0.91743 0.78759 0.20897 0.05888 0.22866 1.17434 0.81394 0.75096 0.56621 0.94316 0.81719 0.87500 0.18359 0.18115 0.08746 1.17432 0.81377 0.75518 0.43851 0.92411 0.82425 0.87407 -0.22901 0.08803 -0.06342 1.17438 0.81412 0.75485 0.51769 0.90602 0.93581 0.77910 -0.01968 0.16428 0.22100 1.17438 0.81408 0.75480 0.52273 0.91346 0.93136 0.77621 0.01568 0.14299 0.22020 1.17439 0.81410 0.75516 0.52445 0.93057 0.91423 0.77420 0.11724 0.02188 0.21088 1.17439 0.81410 0.75527 0.52031 0.91690 0.92483 0.77743 0.03379 0.08874 0.22995 1.17433 0.81389 0.75308 0.55164 0.96311 0.80691 0.86620 0.05599 0.17673 0.19239 1.17436 0.81408 0.75270 0.52181 0.92705 0.82092 0.88194 -0.03396 0.22244 0.17664 1.17435 0.81395 0.75264 0.56335 0.94639 0.81476 0.86930 0.19264 0.20123 0.15401 1.17435 0.81396 0.75256 0.54474 0.92037 0.82673 0.88385 0.12138 0.21088 0.19917 1.17436 0.81405 0.75115 0.54197 0.92912 0.82469 0.87422 -0.01296 0.22964 0.18344 1.17438 0.81411 0.75401 0.52760 0.93608 0.81966 0.86913 0.13381 0.15371 0.06054 0.51996 0.21844 0.51796 0.20897 0.51988 0.23259 0.52045 0.23234 0.51654 0.22653 0.48908 0.15666 0.51895 0.24902 0.51886 0.25047 0.51881 0.25046 0.51920 0.25065 0.50703 0.16019 0.51942 0.24945 0.51932 0.23764 0.51963 0.23862 0.51983 0.24664 0.51981 0.24887 -0.0849 1.2142 -0.7405 1.4247 -120.7443 -126.0857 -138.5275 -2.0189 3.9848 0.8250 7.7082 2.3668 -10.0750 -2.0189 3.9848 0.8250 -7.2849 -12.5752 -0.1400 -25.4422 -3.5711 -23.6686 23.1594 16.3395 -0.2116 -25.8036 -5436.9753 -2486.2630 -956.5815 26.2985 66.4665 58.4322 112.7718 22.4827 7.6058 -1394.7684 -1189.5788 -601.0981 -33.9887 26.4077 46.8253 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 0 292.2454999999998 AuxInfo=1/0/N:24,23,17,18,15,16,20,22,21,19,11,12,9,10,13,14,8,6,7,5,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s5;s8;s9;s10;s11s15;s12s16;s8;s13;s14s20;s14;s19;s22s23;s9;s10;s11;s12;s13;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496534 0.000000 2.451124 1.541681 0.000000 2.433797 1.543838 2.389483 0.000000 2.527068 1.546479 2.602829 2.582761 0.000000 3.351058 2.439846 1.422263 2.361726 3.632521 0.000000 3.352160 2.437976 2.353129 1.425595 3.613392 1.477513 0.000000 3.032332 2.637542 3.950316 3.427037 1.454659 4.961012 4.706841 0.000000 3.199976 2.651865 1.404160 3.772829 3.308264 2.457648 3.688850 4.603435 0.000000 3.211200 2.663003 3.774288 1.403185 3.263059 3.692838 2.455622 3.588255 5.135261 0.000000 4.559101 3.775471 2.458655 3.745114 4.886009 1.410365 2.628859 6.271917 2.856112 5.023299 0.000000 4.578966 3.776698 3.733715 2.464126 4.848843 2.620911 1.409418 5.813866 5.016183 2.857293 3.318223 0.000000 3.738938 2.531336 2.905333 3.425971 1.403936 3.843751 4.083476 2.460929 3.303585 4.213308 4.862008 5.267176 0.000000 4.452788 3.947768 5.087073 4.690662 2.501901 6.108669 5.898046 1.455851 5.569742 4.748271 7.351325 6.946950 2.827641 0.000000 4.441775 3.908413 2.430931 4.757779 4.645887 2.818051 4.274550 5.991675 1.418749 6.160042 2.461074 5.408006 4.442769 6.910126 0.000000 4.468705 3.916380 4.752066 2.430092 4.587667 4.270059 2.811446 4.946623 6.154944 1.418925 5.407830 2.457349 5.364503 5.998520 6.991427 0.000000 4.994101 4.340090 2.813631 4.744221 5.288657 2.433003 3.863925 6.698278 2.460103 6.111365 1.416081 4.712178 5.101374 7.689553 1.416415 6.675294 0.000000 5.025098 4.347326 4.737061 2.818986 5.237470 3.858679 2.431056 5.903122 6.106777 2.463073 4.712474 1.415447 5.808879 6.981104 6.676714 1.415406 6.088158 0.000000 2.877256 3.106957 4.587852 3.661071 2.558096 5.509890 5.061927 1.440945 5.337710 3.494698 6.875807 6.061029 3.809469 2.474326 6.737707 4.822843 7.394550 5.951149 0.000000 4.949516 3.869312 4.318822 4.676736 2.477923 5.230894 5.399501 2.866324 4.552431 5.222515 6.181915 6.480306 1.426271 2.449999 5.617518 6.331482 6.340436 6.884679 4.304890 0.000000 5.231186 4.414080 5.217980 5.189934 2.870859 6.201742 6.171344 2.503481 5.531880 5.445589 7.292753 7.219618 2.441067 1.432705 6.732231 6.608165 7.515757 7.403876 3.793900 1.392409 0.000000 5.383011 5.137797 6.394286 5.775305 3.817411 7.409960 7.079541 2.501601 6.884577 5.577818 8.696395 8.050033 4.262886 1.435269 8.254708 6.764681 9.060758 7.903539 2.831561 3.757258 2.484020 0.000000 4.167985 4.503306 5.978813 4.958430 3.827392 6.898995 6.378655 2.474420 6.670305 4.550128 8.270408 7.280461 4.933678 2.838456 8.081165 5.740949 8.781896 6.997714 1.396649 5.125172 4.271006 2.438126 0.000000 5.281119 5.368555 6.772799 5.894813 4.334664 7.753079 7.291366 2.881051 7.358925 5.506549 9.102301 8.203027 5.127932 2.464389 8.770523 6.663386 9.545158 7.919931 2.458426 4.913818 3.765328 1.394268 1.429218 0.000000 3.261349 2.940418 2.182762 4.326038 3.213814 3.457211 4.534496 4.312480 1.096829 5.588698 3.952777 5.914968 3.211450 5.149331 2.184796 6.755351 3.452400 6.892186 5.070901 4.272581 5.118605 6.396395 6.306403 6.895770 0.000000 3.265354 2.956311 4.333068 2.179919 3.178093 4.540719 3.454083 3.038955 5.593315 1.093583 5.923084 3.950775 4.277027 4.129734 6.763331 2.181746 6.898482 3.450908 2.684183 5.097814 5.039315 4.749723 3.565182 4.530487 5.853715 0.000000 5.402966 4.624561 3.457224 4.279929 5.762106 2.186275 2.950146 7.119019 3.951844 5.402386 1.095744 3.154290 5.734446 8.201334 3.453088 5.506863 2.183633 4.561246 7.672899 7.021080 8.138153 9.532001 9.053937 9.913134 5.048487 6.398163 0.000000 5.423936 4.621969 4.263519 3.461871 5.725512 2.936403 2.185205 6.794197 5.390888 3.952961 3.147885 1.095682 5.991792 7.902181 5.502527 3.450377 4.556245 2.183676 7.105298 7.207929 8.065517 9.057841 8.350745 9.262670 6.386947 5.046411 2.630912 0.000000 4.026624 2.698250 2.473288 3.491877 2.160579 3.237740 3.754790 3.454850 2.748548 4.508257 4.038686 4.923479 1.094111 3.921495 3.650540 5.515634 4.201001 5.690188 4.709365 2.173331 3.419626 5.356664 5.921023 6.202433 2.908446 4.816176 4.901343 5.483656 0.000000 0.992871 2.032047 2.620550 3.291648 2.739698 3.769812 4.090243 3.224845 2.909081 4.156435 4.822780 5.394343 3.799726 4.515948 4.175326 5.439754 4.975646 5.954094 3.190867 4.934536 5.221158 5.441307 4.395893 5.403671 2.686885 4.148249 5.769632 6.164932 4.078299 0.000000 5.233660 4.820588 3.425362 5.795796 5.403682 3.913551 5.368413 6.683680 2.181823 7.192434 3.449626 6.497786 5.099770 7.496785 1.095538 8.069115 2.178742 7.772222 7.459390 6.126940 7.236728 8.815240 8.753113 9.375360 2.512987 7.737395 4.352353 6.553550 4.330115 4.801095 0.000000 5.264229 4.829138 5.790813 3.422881 5.337856 5.364102 3.907052 5.451745 7.187632 2.179364 6.497620 3.446363 6.149597 6.387994 8.069212 1.095632 7.770891 2.177364 5.167182 6.977049 7.084611 6.959777 5.858741 6.735856 7.729317 2.506600 6.557779 4.350552 6.410370 6.241332 9.141351 0.000000 6.049513 5.434741 3.909365 5.777381 6.363580 3.428055 4.788546 7.779997 3.448769 7.120118 2.178729 5.458966 6.093585 8.736554 2.176961 7.583109 1.095786 6.867336 8.488390 7.268916 8.492330 10.118774 9.874476 10.629285 4.351347 7.946687 2.511763 5.113978 5.138445 5.998511 2.501079 8.674468 0.000000 6.086827 5.442088 5.769289 3.914737 6.306963 4.781884 3.426733 6.932784 7.114906 3.451624 5.457610 2.178888 6.826041 7.959090 7.583820 2.177396 6.866362 1.095819 6.941508 7.848722 8.360500 8.829607 7.913201 8.817994 7.940179 4.349398 5.116829 2.513224 6.674765 7.022364 8.675095 2.501310 7.547941 0.000000 2.137390 2.745052 4.211382 3.183354 2.789114 5.030067 4.543116 2.184221 5.047277 3.063923 6.384550 5.518563 4.177849 3.463346 6.396071 4.373144 6.961413 5.437443 1.091996 4.958595 4.679098 3.923229 2.161506 3.447484 4.906360 2.391015 7.142296 6.548870 4.902913 2.628134 7.167170 4.784274 8.044574 6.429874 0.000000 5.877222 4.714292 4.893554 5.467314 3.456278 5.698794 5.992090 3.961374 4.967919 6.078931 6.464249 7.010898 2.183618 3.448632 5.828051 7.084066 6.513118 7.499964 5.400155 1.095315 2.165860 4.647151 6.194739 5.888820 4.723366 6.051683 7.260376 7.624850 2.487190 5.821865 6.235827 7.750588 7.338342 8.413898 6.037416 0.000000 6.301595 5.510505 6.278119 6.247498 3.967456 7.245731 7.212610 3.490200 6.518639 6.423019 8.293894 8.211800 3.442936 2.185048 7.667689 7.526961 8.473194 8.345373 4.658087 2.169326 1.096623 2.695893 4.888617 4.086745 6.052724 5.963356 9.124888 9.043067 4.331996 6.255974 8.101217 7.925621 9.414404 9.261453 5.620531 2.511702 0.000000 6.423268 6.092115 7.263973 6.731308 4.681687 8.281925 7.987711 3.485694 7.674725 6.533456 9.526221 8.936493 4.877732 2.181613 9.005366 7.662995 9.840949 8.783800 3.928323 4.075545 2.687584 1.096830 3.440065 2.167697 7.141240 5.725970 10.362095 9.921149 5.949144 6.433980 9.507450 7.818125 10.873864 9.679952 5.019995 4.779321 2.432621 0.000000 4.556249 5.140984 6.625671 5.470677 4.713380 7.477863 6.878896 3.462410 7.350822 4.933130 8.848910 7.694090 5.914351 3.934355 8.742476 6.011867 9.403500 7.308781 2.158609 6.197648 5.366882 3.427509 1.095903 2.188623 7.015801 3.920417 9.592790 8.770331 6.854960 4.821019 9.425747 6.014393 10.490216 8.167270 2.484057 7.274511 5.965525 4.343149 0.000000 6.267634 6.438704 7.855244 6.914430 5.430215 8.827607 8.322660 3.976532 8.427347 6.423716 10.184120 9.183000 6.195684 3.459654 9.841386 7.502010 10.631039 8.810470 3.445698 5.885004 4.649183 2.166872 2.193574 1.095554 7.930968 5.397057 10.985376 10.255290 7.277100 6.374594 10.424575 7.457817 11.715460 9.661288 4.345441 6.808517 4.782956 2.507041 2.519075 0.000000 0.3971884 0.1947508 0.1556275 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= 263 264 264 264 264 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 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= 15576 NPrTT= 80752 LenC2= 13885 LenP2D= 44718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.22D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 265 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -959.666430980243 -959.784175779456 -0.117744799213 -959.950125042311 -0.165949262855 -959.711196585076 0.238928457235 -959.959872122098 -0.248675537021 -959.985367482226 -0.025495360128 -959.985479690866 -0.000112208640 -959.985501615408 -0.000021924542 -959.985546983973 -0.000045368566 -959.985547126975 -0.000000143002 -959.985547551289 -0.000000424314 -959.985547808465 -0.000000257176 -959.985547845527 -0.000000037062 -959.985547846163 -0.000000000635 -959.985547846228 -0.000000000065 -959.985547846260 -0.000000000032 -959.985547846220 0.000000000040 -959.985547846 17 9.561049097253e+02 -6.028428961110e+03 2.214188224522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34183294e-02 4.77685305e-01 -2.91354651e-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 8 6 6 6 6 6 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 1 1 0.000197656 -0.007252990 0.029341867 -0.009393221 0.001484075 -0.010085422 -0.002014225 -0.019030623 -0.010287551 -0.012174274 0.013485657 -0.002422494 -0.000637362 -0.003608797 0.006942755 0.014534062 -0.006482919 0.002591090 0.010790135 0.012222962 0.004698896 -0.008458318 -0.003759670 0.007654152 0.002900757 0.006924841 0.003477770 0.008773763 -0.006231896 0.000871397 -0.009886088 0.002703124 -0.001335998 -0.007033046 -0.007248133 -0.003313686 -0.001951473 0.010564065 -0.014951753 0.013382152 0.005839917 -0.010350270 0.005585104 0.011720519 0.005136862 0.011318082 -0.007154929 0.001871570 -0.013590364 -0.001421461 -0.003923194 -0.013030492 -0.003913050 -0.004258665 -0.018159932 -0.004766184 0.004702877 -0.014285481 0.004957873 -0.006338439 0.014737486 -0.004333609 0.003757440 -0.003440432 0.009178526 -0.011931463 0.015741067 -0.004447248 0.003130723 0.006544857 -0.009538400 0.012749023 0.004876465 0.003702667 0.000946327 0.002636872 -0.001020592 0.000015567 -0.004976466 -0.002445691 -0.001883339 -0.005776138 0.000139704 -0.001629942 -0.001583601 -0.000140442 0.001921228 0.001992810 0.006930104 0.002794652 -0.000969791 0.004601072 0.000752094 0.001446984 -0.004385689 -0.000570116 -0.003509040 0.002749608 -0.000414931 -0.001894905 -0.004027239 -0.001523829 0.004653816 0.002102388 -0.002273696 0.000121968 0.002591410 -0.003741605 0.004013434 0.001461891 -0.002678510 0.003731295 0.001581238 -0.003243119 -0.000418273 -0.002893618 0.003653810 0.005204155 -0.000838459 0.000147924 0.029341867 0.007440727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.995476298578 -959.995492100783 -0.000015802205 -959.995490714049 0.000001386734 -959.995492561004 -0.000001846955 -959.995492578952 -0.000000017948 -959.995492589946 -0.000000010994 -959.995492590241 -0.000000000295 -959.995492590309 -0.000000000067 -959.995492590307 0.000000000001 -959.995492590 9 9.550134436634e+02 -5.982861558275e+03 2.192050611140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765378 -9.978136 -9.920894 -9.920006 -9.917793 -9.916877 -9.914857 -9.914668 -9.913692 -9.913375 -9.912894 -9.912300 -9.912049 -9.908149 -9.907758 -9.906817 -9.906421 -9.906174 -9.905790 -9.905203 -9.904564 -9.904459 -9.903585 -9.896262 -0.932555 -0.810080 -0.792877 -0.771265 -0.747393 -0.727679 -0.707708 -0.690526 -0.677614 -0.669933 -0.655507 -0.651114 -0.614752 -0.577604 -0.563111 -0.553854 -0.542706 -0.531266 -0.522308 -0.514732 -0.473888 -0.469158 -0.456040 -0.447074 -0.441530 -0.433530 -0.423034 -0.408290 -0.399505 -0.395313 -0.390280 -0.381580 -0.378298 -0.373550 -0.370536 -0.366770 -0.354863 -0.345951 -0.344780 -0.336722 -0.322679 -0.320078 -0.316830 -0.307782 -0.299544 -0.297008 -0.295642 -0.289217 -0.278680 -0.257916 -0.255909 -0.235341 -0.226146 -0.223204 -0.217854 -0.199289 -0.191592 -0.076388 -0.065859 -0.057091 -0.040755 -0.031899 -0.010727 -0.002730 0.045695 0.051913 0.069687 0.089656 0.097224 0.103834 0.108910 0.112710 0.121610 0.124005 0.127474 0.128804 0.134352 0.136106 0.138377 0.143553 0.149701 0.156294 0.163594 0.170653 0.179052 0.186100 0.189522 0.200873 0.203971 0.207288 0.215010 0.219725 0.225653 0.226043 0.232306 0.237483 0.246673 0.253189 0.257381 0.262090 0.267854 0.274907 0.279672 0.283493 0.287899 0.290249 0.300556 0.303746 0.315512 0.317197 0.323872 0.326346 0.332257 0.338472 0.342273 0.346826 0.352065 0.355971 0.357673 0.366674 0.367953 0.368827 0.372229 0.374877 0.382790 0.385472 0.389095 0.390025 0.394119 0.399432 0.402242 0.406741 0.411588 0.416284 0.419629 0.426357 0.430262 0.433551 0.436225 0.445066 0.452889 0.456089 0.461214 0.468141 0.475645 0.489990 0.491544 0.505970 0.509368 0.518149 0.524460 0.538160 0.549700 0.554252 0.571348 0.573812 0.584705 0.591439 0.598722 0.603279 0.606239 0.611590 0.620344 0.637220 0.641534 0.646326 0.649815 0.653692 0.664284 0.676980 0.694990 0.711769 0.713254 0.733858 0.734619 0.765713 0.801410 0.803209 0.820227 0.829787 0.842131 0.860716 0.879243 0.893372 0.915501 0.930565 0.935253 0.939173 0.953292 0.967762 0.973124 0.977532 0.978355 0.994385 0.998873 1.004057 1.020464 1.027636 1.042000 1.056915 1.082358 1.124998 1.138442 1.152082 1.158233 1.173609 1.188488 1.203794 1.213627 1.240095 1.254798 1.263576 1.277854 1.298407 1.318059 1.353491 1.368370 1.381672 1.431806 1.476194 1.479218 1.490308 1.505787 1.754558 22.261228 22.374192 22.448768 22.479546 22.530825 22.577907 22.578423 22.590442 22.598818 22.625431 22.630966 22.671840 22.679020 22.693529 22.705341 22.719707 22.737368 22.745389 22.761545 22.778425 22.793602 22.803939 22.822561 41.548326 29.117469 15.958158 15.954149 15.953681 15.951878 15.953482 15.950834 15.951941 15.954341 15.955724 15.956249 15.954650 15.951654 15.955416 15.954990 15.953798 15.955199 15.955772 15.955056 15.954683 15.953762 15.953726 15.955205 15.953262 2.468049 1.543639 1.481295 1.494232 1.518154 1.556735 1.591665 1.621412 1.624017 1.649641 1.642096 1.675473 1.674485 1.472790 1.518359 1.498615 1.426796 1.540889 1.434045 1.466092 1.294853 1.147308 1.484118 1.209506 1.207162 1.433147 1.363102 1.345592 1.345389 1.291906 1.330508 1.326150 1.323548 1.391020 1.408875 1.355746 1.273815 1.136963 1.060281 1.315079 1.458694 1.447386 1.027393 1.503676 1.472105 1.463787 1.502931 1.185989 1.789987 1.105546 1.189836 1.398125 1.204174 1.322928 1.879502 1.283562 1.263474 1.450451 1.431592 1.405980 1.443066 1.461303 1.456884 1.510678 1.570630 1.542872 1.667263 1.272356 1.217478 1.321907 1.204079 1.236102 1.309767 1.146472 1.251971 1.564257 1.396994 1.408082 1.527354 1.168001 1.535829 1.310897 1.348210 1.384381 1.665435 1.508968 1.616736 1.415094 1.447134 1.661149 1.320750 1.261607 1.047784 1.019689 1.252283 1.357406 1.222423 1.333163 1.297753 1.305022 1.404040 1.574101 1.497050 1.736225 1.363718 1.431417 1.465120 1.551816 1.418485 1.469433 1.766916 1.358759 1.628707 1.772863 1.792891 1.581601 1.810165 1.664026 2.087400 1.761290 1.734301 1.821886 1.666187 1.709326 1.683517 1.602414 1.682772 1.711608 1.684291 1.745176 2.055890 1.840627 1.804277 1.999635 1.808267 2.159202 2.299455 2.032135 1.781950 1.696430 1.804523 1.948739 2.262104 1.962425 2.101648 1.718610 1.941386 2.061878 1.822042 1.890192 2.003380 2.017997 2.044917 1.878694 1.896732 1.844549 2.196847 2.120026 2.442699 2.608995 2.257018 2.355397 2.316578 2.675506 2.706789 2.341184 2.713273 2.182572 2.742481 2.673705 2.717294 2.846927 2.746249 2.461186 2.377590 2.143746 2.387416 2.403384 2.326793 2.402536 2.399803 2.455192 2.654736 2.716540 2.908538 2.912950 2.788652 3.009081 2.828309 2.958419 2.905279 2.784202 2.884228 3.031853 2.937731 2.894142 2.937527 2.886946 2.822558 2.871352 2.929242 2.653157 2.732197 2.668704 2.568416 2.654000 2.555709 2.794697 2.890940 2.710449 3.014212 3.092111 3.018826 2.941475 2.982225 2.926740 2.849798 2.919827 3.567396 2.917199 2.887826 2.934450 2.991423 5.097510 57.411602 57.407833 57.406685 57.406172 57.411475 57.402938 57.401899 57.404962 57.405101 57.407372 57.406586 57.401391 57.406921 57.405108 57.405365 57.408981 57.393579 57.398841 57.401715 57.388229 57.382207 57.386115 57.384562 105.845166 9.550134436634D+02 PT5299.900S 2018-03-19T11:58:08.000+01:00 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 O C C C C C 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 H H -0.432945 -0.259780 0.272189 0.350127 0.362328 0.160920 0.137045 0.088863 -0.438125 -0.404292 -0.419223 -0.420196 -0.392992 0.400210 -0.247572 -0.265890 -0.237086 -0.235707 -0.354279 -0.257983 -0.482614 -0.448005 -0.309694 -0.243019 0.261597 0.273071 0.247522 0.247211 0.256932 0.354258 0.232033 0.230676 0.230730 0.230149 0.332781 0.231132 0.243037 0.241756 0.233524 0.231311 0.00000 -9.91688 -9.91486 -9.91467 -9.91369 -9.91337 -9.91289 -9.91230 -9.91205 -9.90815 -9.90776 -9.90682 -9.90642 -9.90617 -9.90579 -9.90520 -9.90456 -9.90446 -9.90359 -9.89626 -0.93255 -0.81008 -0.79288 -0.77127 -0.74739 -0.72768 -0.70771 -0.69053 -0.67761 -0.66993 -0.65551 -0.65111 -0.61475 -0.57760 -0.56311 -0.55385 -0.54271 -0.53127 -0.52231 -0.51473 -0.47389 -0.46916 -0.45604 -0.44707 -0.44153 -0.43353 -0.42303 -0.40829 -0.39950 -0.39531 -0.39028 -0.38158 -0.37830 -0.37355 -0.37054 -0.36677 -0.35486 -0.34595 -0.34478 -0.33672 -0.32268 -0.32008 -0.31683 -0.30778 -0.29954 -0.29701 -0.29564 -0.28922 -0.27868 -0.25792 -0.25591 -0.23534 -0.22615 -0.22320 -0.21785 -0.19929 -0.19159 -0.07639 -0.06586 -0.05709 -0.04076 -0.03190 -0.01073 -0.00273 0.04569 0.05191 0.06969 0.08966 0.09722 0.10383 0.10891 0.11271 0.12161 0.12400 0.12747 0.12880 0.13435 0.13611 0.13838 0.14355 0.14970 0.15629 0.16359 0.17065 0.17905 0.18610 0.18952 0.20087 0.20397 0.20729 0.21501 0.21972 0.22565 0.22604 0.23231 0.23748 0.24667 0.25319 0.25738 0.26209 0.26785 0.27491 0.27967 0.28349 0.28790 0.29025 0.30056 0.30375 0.31551 0.31720 0.32387 0.32635 0.33226 0.33847 0.34227 0.34683 0.35206 0.35597 0.35767 0.36667 0.36795 0.36883 0.37223 0.37488 0.38279 0.38547 0.38909 0.39002 0.39412 0.39943 0.40224 0.40674 0.41159 0.41628 0.41963 0.42636 0.43026 0.43355 0.43622 0.44507 0.45289 0.45609 0.46121 0.46814 0.47565 0.48999 0.49154 0.50597 0.50937 0.51815 0.52446 0.53816 0.54970 0.55425 0.57135 0.57381 0.58470 0.59144 0.59872 0.60328 0.60624 0.61159 0.62034 0.63722 0.64153 0.64633 0.64981 0.65369 0.66428 0.67698 0.69499 0.71177 0.71325 0.73386 0.73462 0.76571 0.80141 0.80321 0.82023 0.82979 0.84213 0.86072 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0.22548 1.17442 0.81413 0.75527 0.53624 0.92539 0.90853 0.76624 0.11584 0.01792 0.21831 1.17442 0.81413 0.75533 0.53210 0.90891 0.92065 0.77115 0.03356 0.08890 0.23310 1.17436 0.81392 0.75283 0.57088 0.95010 0.80252 0.86710 0.07210 0.18311 0.19444 1.17439 0.81410 0.75228 0.53359 0.91651 0.82150 0.87588 -0.02219 0.22054 0.17473 1.17438 0.81398 0.75224 0.57964 0.93675 0.81243 0.86405 0.19307 0.19786 0.15383 1.17438 0.81399 0.75190 0.56291 0.91440 0.82237 0.87637 0.11644 0.21055 0.20042 1.17440 0.81408 0.75195 0.54646 0.91649 0.82149 0.87027 -0.01423 0.22826 0.17587 1.17441 0.81414 0.75376 0.53826 0.93006 0.81630 0.86095 0.12947 0.16062 0.06696 0.51574 0.22639 0.51581 0.21446 0.51587 0.24231 0.51638 0.24240 0.51538 0.22998 0.48645 0.16380 0.51571 0.25507 0.51569 0.25714 0.51571 0.25652 0.51597 0.25703 0.50986 0.16170 0.51620 0.25547 0.51589 0.24429 0.51619 0.24601 0.51640 0.25477 0.51619 0.25541 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 O C C C C C 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 H H -0.434816 -0.243056 0.254696 0.315509 0.338726 0.153500 0.139353 0.114169 -0.421659 -0.385542 -0.403670 -0.408071 -0.375104 0.407402 -0.247830 -0.262272 -0.232291 -0.232244 -0.381357 -0.261330 -0.478235 -0.443723 -0.285045 -0.244922 0.257863 0.269726 0.241817 0.241223 0.254636 0.349757 0.229226 0.227169 0.227766 0.227001 0.328435 0.228336 0.239813 0.237806 0.228830 0.228406 0.00000 -4.08463821e-02 4.77261253e-01 -3.66692671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1038 1.2131 -0.9320 1.5333 -119.7769 -125.3881 -139.6211 -2.5854 3.3529 0.7817 8.4852 2.8739 -11.3590 -2.5854 3.3529 0.7817 -7.0672 -12.3736 -1.6422 -27.4530 -5.4867 -25.8922 24.7114 16.7443 -1.0688 -27.8853 -5565.6505 -2535.6160 -961.5354 26.4895 65.3971 77.4336 119.1949 31.9848 12.6740 -1427.1509 -1224.0546 -611.5856 -33.9187 31.9473 55.5962 0 -959.9954926 4.962E-9 2.313E-5 6.3085051,2.1366668,-8.4451719,-1.9221625,2.4927766,0.5811381 C01 [X(C23H16O1)] -0.0408464 0.4772613 -0.3666927 @ 0.000042439 -0.000006494 -0.000096956 -0.000042915 -0.000032746 0.000129161 -0.000001279 0.000023787 -0.000027150 -0.000072506 -0.000042230 -0.000012409 0.000069998 0.000002437 0.000010058 0.000016001 -0.000004456 0.000016178 0.000007941 0.000035042 -0.000017921 -0.000003564 0.000016195 -0.000018681 0.000009806 -0.000028827 0.000016195 0.000021278 0.000025510 0.000031453 0.000015018 -0.000012706 -0.000001622 0.000013046 0.000001352 0.000000912 0.000024361 0.000018970 -0.000031662 -0.000015487 0.000012903 -0.000013445 -0.000034730 0.000003364 -0.000009442 -0.000014161 -0.000011984 -0.000009041 0.000015183 0.000017917 0.000008791 0.000014177 0.000002457 0.000008771 -0.000011856 -0.000031521 0.000005332 -0.000024347 -0.000005022 0.000011360 0.000019162 -0.000008815 0.000008087 0.000007428 -0.000019531 0.000012957 -0.000001964 0.000012837 -0.000013956 -0.000001098 0.000010242 -0.000007310 -0.000004504 0.000010934 -0.000006284 -0.000005472 -0.000006855 -0.000011452 -0.000004167 0.000006672 0.000000415 -0.000002208 -0.000014620 -0.000001862 -0.000000926 0.000003273 0.000002546 -0.000044094 0.000017258 0.000008279 0.000015683 -0.000000441 0.000003082 0.000004565 0.000004809 0.000000266 -0.000001949 -0.000009787 -0.000004574 -0.000011421 0.000007432 0.000000764 0.000012329 0.000017141 0.000001530 -0.000009748 -0.000009221 -0.000002134 0.000002822 -0.000001184 0.000007521 -0.000003198 0.000003796 -0.000004648 0.000005128 -0.000005254 -0.000000212 -0.000004772 -0.000002631 0.000007106 292.2454999999998 AuxInfo=1/0/N:24,23,17,18,15,16,20,22,21,19,11,12,9,10,13,14,8,6,7,5,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s5;s8;s9;s10;s11s15;s12s16;s8;s13;s14s20;s14;s19;s22s23;s9;s10;s11;s12;s13;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000276199 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C23H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2454999999998 0 1 AuxInfo=1/0/N:24,23,17,18,15,16,20,22,21,19,11,12,9,10,13,14,8,6,7,5,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s5;s8;s9;s10;s11s15;s12s16;s8;s13;s14s20;s14;s19;s22s23;s9;s10;s11;s12;s13;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28733.inp" -scrdir="/scratch/" chk=000276199-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 000276199 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 16 12 12 12 12 12 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 1 1 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 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 0 0 0 0 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 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| 0.000188 0.000054 0.034748 0.010926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.741297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.8019588946 272 640 272 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 292.2454999999998 AuxInfo=1/0/N:24,23,17,18,15,16,20,22,21,19,11,12,9,10,13,14,8,6,7,5,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s5;s8;s9;s10;s11s15;s12s16;s8;s13;s14s20;s14;s19;s22s23;s9;s10;s11;s12;s13;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496533 0.000000 2.451123 1.541680 0.000000 2.433797 1.543838 2.389483 0.000000 2.527067 1.546479 2.602829 2.582762 0.000000 3.351058 2.439847 1.422264 2.361727 3.632522 0.000000 3.352161 2.437977 2.353130 1.425595 3.613392 1.477514 0.000000 3.032331 2.637542 3.950316 3.427037 1.454659 4.961013 4.706841 0.000000 3.199977 2.651866 1.404160 3.772830 3.308265 2.457648 3.688851 4.603436 0.000000 3.211200 2.663004 3.774288 1.403185 3.263060 3.692839 2.455623 3.588255 5.135262 0.000000 4.559101 3.775470 2.458655 3.745114 4.886009 1.410365 2.628859 6.271917 2.856112 5.023299 0.000000 4.578966 3.776699 3.733715 2.464127 4.848844 2.620911 1.409418 5.813867 5.016183 2.857294 3.318222 0.000000 3.738937 2.531336 2.905332 3.425971 1.403936 3.843751 4.083476 2.460929 3.303586 4.213308 4.862009 5.267176 0.000000 4.452787 3.947768 5.087073 4.690662 2.501901 6.108669 5.898046 1.455851 5.569742 4.748271 7.351325 6.946951 2.827640 0.000000 4.441775 3.908413 2.430931 4.757779 4.645888 2.818052 4.274551 5.991675 1.418748 6.160043 2.461075 5.408007 4.442770 6.910126 0.000000 4.468705 3.916380 4.752066 2.430092 4.587667 4.270059 2.811446 4.946623 6.154944 1.418925 5.407830 2.457350 5.364503 5.998520 6.991427 0.000000 4.994101 4.340090 2.813632 4.744220 5.288657 2.433003 3.863926 6.698278 2.460103 6.111365 1.416081 4.712178 5.101375 7.689553 1.416415 6.675294 0.000000 5.025098 4.347326 4.737061 2.818986 5.237471 3.858680 2.431056 5.903122 6.106777 2.463073 4.712474 1.415447 5.808879 6.981104 6.676714 1.415406 6.088158 0.000000 2.877256 3.106958 4.587852 3.661072 2.558096 5.509890 5.061927 1.440944 5.337711 3.494699 6.875807 6.061030 3.809469 2.474326 6.737708 4.822844 7.394550 5.951149 0.000000 4.949515 3.869312 4.318822 4.676736 2.477923 5.230894 5.399501 2.866324 4.552432 5.222515 6.181915 6.480306 1.426271 2.449999 5.617519 6.331482 6.340436 6.884680 4.304889 0.000000 5.231186 4.414081 5.217980 5.189935 2.870860 6.201743 6.171345 2.503482 5.531881 5.445590 7.292753 7.219619 2.441067 1.432705 6.732232 6.608166 7.515757 7.403876 3.793900 1.392409 0.000000 5.383010 5.137798 6.394286 5.775305 3.817411 7.409961 7.079541 2.501601 6.884578 5.577818 8.696395 8.050034 4.262886 1.435269 8.254709 6.764681 9.060758 7.903539 2.831561 3.757258 2.484020 0.000000 4.167985 4.503307 5.978813 4.958430 3.827393 6.898996 6.378655 2.474420 6.670306 4.550128 8.270408 7.280462 4.933678 2.838456 8.081166 5.740949 8.781897 6.997715 1.396649 5.125172 4.271007 2.438126 0.000000 5.281119 5.368555 6.772799 5.894813 4.334664 7.753080 7.291366 2.881051 7.358926 5.506550 9.102301 8.203028 5.127932 2.464389 8.770523 6.663386 9.545159 7.919931 2.458426 4.913818 3.765329 1.394269 1.429218 0.000000 3.261349 2.940418 2.182762 4.326039 3.213814 3.457212 4.534496 4.312480 1.096829 5.588698 3.952777 5.914969 3.211450 5.149331 2.184796 6.755352 3.452401 6.892187 5.070901 4.272581 5.118606 6.396395 6.306403 6.895770 0.000000 3.265354 2.956312 4.333068 2.179919 3.178092 4.540719 3.454082 3.038955 5.593315 1.093582 5.923083 3.950775 4.277026 4.129734 6.763331 2.181746 6.898481 3.450907 2.684183 5.097814 5.039316 4.749723 3.565182 4.530487 5.853715 0.000000 5.402966 4.624561 3.457225 4.279929 5.762106 2.186275 2.950146 7.119019 3.951845 5.402386 1.095745 3.154289 5.734446 8.201334 3.453089 5.506863 2.183633 4.561246 7.672900 7.021080 8.138153 9.532001 9.053937 9.913135 5.048488 6.398163 0.000000 5.423936 4.621968 4.263518 3.461871 5.725511 2.936402 2.185204 6.794197 5.390888 3.952961 3.147884 1.095682 5.991791 7.902181 5.502527 3.450378 4.556245 2.183676 7.105298 7.207928 8.065518 9.057841 8.350745 9.262670 6.386947 5.046410 2.630911 0.000000 4.026624 2.698250 2.473287 3.491878 2.160580 3.237740 3.754790 3.454851 2.748549 4.508257 4.038685 4.923479 1.094112 3.921495 3.650540 5.515635 4.201000 5.690189 4.709366 2.173332 3.419627 5.356665 5.921024 6.202434 2.908446 4.816176 4.901343 5.483655 0.000000 0.992871 2.032047 2.620550 3.291648 2.739698 3.769813 4.090244 3.224844 2.909082 4.156435 4.822780 5.394344 3.799726 4.515948 4.175327 5.439754 4.975647 5.954094 3.190867 4.934536 5.221158 5.441307 4.395893 5.403671 2.686885 4.148248 5.769633 6.164932 4.078300 0.000000 5.233660 4.820588 3.425362 5.795796 5.403683 3.913551 5.368414 6.683681 2.181823 7.192435 3.449626 6.497786 5.099771 7.496785 1.095537 8.069115 2.178742 7.772222 7.459391 6.126940 7.236729 8.815241 8.753114 9.375361 2.512988 7.737395 4.352353 6.553550 4.330115 4.801096 0.000000 5.264229 4.829138 5.790813 3.422881 5.337856 5.364102 3.907052 5.451744 7.187632 2.179363 6.497620 3.446364 6.149597 6.387994 8.069212 1.095632 7.770891 2.177365 5.167182 6.977049 7.084611 6.959777 5.858740 6.735856 7.729317 2.506600 6.557779 4.350552 6.410371 6.241332 9.141352 0.000000 6.049513 5.434740 3.909365 5.777381 6.363580 3.428055 4.788547 7.779996 3.448768 7.120119 2.178729 5.458966 6.093585 8.736554 2.176960 7.583109 1.095786 6.867337 8.488390 7.268915 8.492330 10.118774 9.874476 10.629285 4.351347 7.946687 2.511764 5.113978 5.138444 5.998511 2.501078 8.674468 0.000000 6.086827 5.442088 5.769289 3.914736 6.306963 4.781883 3.426732 6.932784 7.114906 3.451623 5.457609 2.178888 6.826040 7.959089 7.583820 2.177396 6.866361 1.095819 6.941509 7.848722 8.360500 8.829607 7.913201 8.817994 7.940179 4.349397 5.116828 2.513224 6.674765 7.022364 8.675094 2.501311 7.547941 0.000000 2.137389 2.745053 4.211382 3.183354 2.789114 5.030067 4.543116 2.184220 5.047278 3.063923 6.384550 5.518563 4.177848 3.463345 6.396071 4.373144 6.961412 5.437443 1.091996 4.958594 4.679098 3.923229 2.161506 3.447484 4.906359 2.391015 7.142296 6.548869 4.902913 2.628133 7.167171 4.784273 8.044573 6.429874 0.000000 5.877221 4.714292 4.893554 5.467314 3.456278 5.698794 5.992090 3.961374 4.967919 6.078930 6.464249 7.010898 2.183618 3.448632 5.828051 7.084066 6.513118 7.499963 5.400155 1.095315 2.165860 4.647151 6.194739 5.888820 4.723367 6.051682 7.260376 7.624849 2.487190 5.821865 6.235827 7.750587 7.338342 8.413897 6.037415 0.000000 6.301594 5.510505 6.278118 6.247498 3.967455 7.245731 7.212610 3.490200 6.518639 6.423018 8.293894 8.211800 3.442935 2.185048 7.667689 7.526960 8.473194 8.345373 4.658086 2.169325 1.096622 2.695893 4.888617 4.086745 6.052723 5.963355 9.124887 9.043066 4.331996 6.255974 8.101217 7.925620 9.414403 9.261452 5.620530 2.511702 0.000000 6.423267 6.092115 7.263972 6.731307 4.681687 8.281925 7.987710 3.485694 7.674725 6.533456 9.526221 8.936493 4.877731 2.181613 9.005366 7.662994 9.840948 8.783799 3.928322 4.075544 2.687583 1.096829 3.440065 2.167698 7.141240 5.725970 10.362095 9.921149 5.949144 6.433979 9.507450 7.818124 10.873864 9.679951 5.019995 4.779320 2.432620 0.000000 4.556249 5.140984 6.625671 5.470677 4.713380 7.477863 6.878896 3.462410 7.350822 4.933130 8.848910 7.694091 5.914351 3.934355 8.742476 6.011866 9.403500 7.308781 2.158609 6.197648 5.366882 3.427509 1.095903 2.188624 7.015801 3.920417 9.592790 8.770331 6.854960 4.821018 9.425748 6.014393 10.490216 8.167269 2.484057 7.274511 5.965525 4.343150 0.000000 6.267633 6.438704 7.855243 6.914430 5.430214 8.827607 8.322660 3.976531 8.427348 6.423716 10.184120 9.183001 6.195683 3.459654 9.841386 7.502010 10.631038 8.810470 3.445697 5.885004 4.649183 2.166871 2.193574 1.095554 7.930967 5.397057 10.985376 10.255289 7.277100 6.374594 10.424575 7.457816 11.715459 9.661288 4.345441 6.808517 4.782956 2.507041 2.519075 0.000000 C23H16O 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 0 292.2454999999998 AuxInfo=1/0/N:24,23,17,18,15,16,20,22,21,19,11,12,9,10,13,14,8,6,7,5,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:40OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s5;s8;s9;s10;s11s15;s12s16;s8;s13;s14s20;s14;s19;s22s23;s9;s10;s11;s12;s13;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3971884 0.1947508 0.1556275 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= 15576 NPrTT= 80752 LenC2= 13885 LenP2D= 44718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.22D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 265 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -959.697509094409 -959.798086827148 -0.100577732739 -959.947780942050 -0.149694114902 -959.596886139495 0.350894802555 -959.956941148777 -0.360055009281 -959.995123882363 -0.038182733586 -959.995358508821 -0.000234626457 -959.995378412547 -0.000019903726 -959.995380599362 -0.000002186815 -959.995441698460 -0.000061099098 -959.995442103195 -0.000000404735 -959.995442053855 0.000000049340 -959.995442432197 -0.000000378343 -959.995442465689 -0.000000033492 -959.995442466252 -0.000000000563 -959.995442466410 -0.000000000157 -959.995442466433 -0.000000000024 -959.995442466395 0.000000000038 -959.995442466 18 9.550136828251e+02 -5.982861602629e+03 2.192050518443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447741. 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= 37128 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= 1.55D-14 1.00D-09 XBig12= 7.57D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.42D+02 1.79D+00. 120 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.69D-01 5.31D-02. 120 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.55D-04 1.08D-03. 96 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.03D-07 2.01D-05. 13 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.81D-11 2.65D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 6.13D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.702 -27.936 269.075 -19.300 8.603 166.525 629.708 -79.038 555.988 -62.488 45.337 343.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5142.900S 2018-03-19T12:19:43.000+01:00 -18.76537 -9.97813 -9.92090 -9.92001 -9.91779 -9.91688 -9.91485 -9.91467 -9.91369 -9.91337 -9.91289 -9.91230 -9.91206 -9.90815 -9.90776 -9.90682 -9.90642 -9.90617 -9.90578 -9.90520 -9.90457 -9.90445 -9.90358 -9.89626 -0.93255 -0.81008 -0.79287 -0.77126 -0.74739 -0.72768 -0.70771 -0.69053 -0.67761 -0.66994 -0.65551 -0.65112 -0.61475 -0.57761 -0.56311 -0.55385 -0.54271 -0.53127 -0.52231 -0.51473 -0.47388 -0.46915 -0.45604 -0.44707 -0.44153 -0.43353 -0.42303 -0.40829 -0.39951 -0.39531 -0.39028 -0.38158 -0.37830 -0.37355 -0.37054 -0.36677 -0.35487 -0.34595 -0.34478 -0.33672 -0.32268 -0.32008 -0.31683 -0.30778 -0.29954 -0.29701 -0.29564 -0.28921 -0.27868 -0.25792 -0.25592 -0.23534 -0.22615 -0.22320 -0.21785 -0.19929 -0.19159 -0.07639 -0.06586 -0.05709 -0.04076 -0.03190 -0.01072 -0.00273 0.04569 0.05191 0.06969 0.08966 0.09722 0.10384 0.10892 0.11271 0.12161 0.12400 0.12747 0.12880 0.13435 0.13611 0.13838 0.14355 0.14970 0.15629 0.16359 0.17065 0.17905 0.18610 0.18952 0.20087 0.20395 0.20729 0.21501 0.21973 0.22564 0.22604 0.23230 0.23748 0.24667 0.25320 0.25739 0.26208 0.26785 0.27490 0.27965 0.28349 0.28788 0.29022 0.30056 0.30372 0.31550 0.31720 0.32387 0.32634 0.33223 0.33846 0.34227 0.34683 0.35205 0.35596 0.35766 0.36666 0.36795 0.36882 0.37224 0.37490 0.38280 0.38547 0.38910 0.39002 0.39412 0.39945 0.40226 0.40677 0.41163 0.41630 0.41963 0.42637 0.43027 0.43356 0.43623 0.44505 0.45291 0.45610 0.46123 0.46815 0.47565 0.48997 0.49152 0.50597 0.50936 0.51813 0.52447 0.53816 0.54971 0.55422 0.57134 0.57377 0.58471 0.59143 0.59870 0.60328 0.60625 0.61157 0.62033 0.63722 0.64157 0.64633 0.64980 0.65370 0.66427 0.67697 0.69499 0.71178 0.71325 0.73387 0.73459 0.76575 0.80138 0.80321 0.82026 0.82975 0.84210 0.86072 0.87925 0.89337 0.91550 0.93057 0.93526 0.93917 0.95328 0.96777 0.97309 0.97754 0.97835 0.99439 0.99886 1.00406 1.02043 1.02765 1.04198 1.05689 1.08231 1.12498 1.13845 1.15209 1.15823 1.17360 1.18849 1.20377 1.21359 1.24008 1.25483 1.26354 1.27781 1.29841 1.31804 1.35348 1.36838 1.38164 1.43176 1.47619 1.47921 1.49029 1.50578 1.75456 22.26123 22.37419 22.44877 22.47955 22.53083 22.57791 22.57842 22.59044 22.59882 22.62543 22.63097 22.67184 22.67902 22.69353 22.70534 22.71970 22.73737 22.74539 22.76155 22.77843 22.79360 22.80394 22.82256 41.54834 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 O C C C C C 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 H H -0.434856 -0.242858 0.255152 0.315296 0.338879 0.153323 0.139183 0.114071 -0.421814 -0.385510 -0.403600 -0.408069 -0.375207 0.407257 -0.247933 -0.262221 -0.232277 -0.232251 -0.381304 -0.261376 -0.478157 -0.443565 -0.284979 -0.244955 0.257832 0.269829 0.241807 0.241239 0.254593 0.349740 0.229257 0.227163 0.227759 0.227015 0.328419 0.228329 0.239791 0.237780 0.228802 0.228418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C C C C C C C C C C C C C C C -0.085116 -0.242858 0.255152 0.315296 0.338879 0.153323 0.139183 0.114071 -0.163982 -0.115681 -0.161794 -0.166830 -0.120614 0.407257 -0.018677 -0.035058 -0.004518 -0.005236 -0.052885 -0.033047 -0.238366 -0.205785 -0.056177 -0.016538 0.00000 6.88769818e-02 -4.93878838e-01 -3.39585799e-01 3.26701563e+02 -2.79357469e+01 2.69074949e+02 -1.93003896e+01 8.60316434e+00 1.66525217e+02 -5.6152 -0.0004 -0.0003 0.0003 3.8485 6.0991 39.7022 44.5137 54.2794 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 39.6754 44.5117 54.2649 99.4760 121.1609 147.2516 161.5625 174.0334 198.9239 223.8678 231.1080 251.9561 271.3381 306.0091 330.6875 385.8599 410.2174 419.3626 426.6562 440.2678 470.4743 485.8328 507.4260 513.2997 526.5450 546.9415 570.4382 591.3016 616.5890 624.9822 635.1489 662.6913 680.4688 734.5874 749.7463 753.2378 760.8608 767.2846 785.0809 787.1259 795.2266 803.2930 822.5046 863.7202 880.5279 888.4908 898.6026 909.0361 928.6559 944.6234 953.9107 962.1219 976.2378 986.9718 989.1028 990.3931 996.8127 1013.1513 1020.6045 1025.0151 1034.3164 1042.4256 1087.3524 1098.8219 1107.1024 1148.0213 1149.3011 1168.7849 1174.2056 1175.8697 1179.1696 1194.4824 1234.4799 1235.7034 1240.2828 1267.1816 1277.9758 1300.7905 1305.9015 1364.5102 1375.2815 1398.8570 1406.7282 1407.7315 1437.0457 1441.5484 1443.7821 1452.8000 1466.7891 1489.0361 1514.2881 1584.5138 1595.2715 1596.4199 1598.9497 1615.7553 1618.2404 1629.4616 3117.8088 3118.8964 3122.5183 3125.0781 3128.6045 3132.2632 3137.8763 3142.7886 3143.1653 3154.0019 3155.3909 3161.9819 3162.2896 3168.1609 3179.4285 3538.0436 5.2357 4.6258 4.6832 4.5234 4.0097 3.9604 4.2566 3.9803 4.4471 2.7838 1.8754 3.3171 4.3915 4.9700 4.6217 4.8632 5.5476 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