Gaussian 09 GINC-KIMIK2133 CBGUSER 000038492 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:17,23,22,20,21,19,18,15,16,14,11,13,12,8,9,10,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOC3CC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s5;s6;s7s8;s4;s6;s10;s11s12;s3s10;s8;s9;s11;s12;s13;s15;s16s20;s18;s19s22;s5;s7;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26624.inp" -scrdir="/scratch/" chk=000038492.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038492 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 16 16 16 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 1 1 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 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 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 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 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 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 5 35 7 36 14 41 5 6 10 7 24 8 11 9 25 9 15 16 12 14 13 17 13 18 19 26 27 20 28 21 29 30 31 32 22 33 23 34 21 37 38 23 39 40 1.4279 0.972 1.425 0.9728 1.4185 0.9724 1.5082 1.4116 1.4041 1.5364 1.0935 1.4857 1.4075 1.5182 1.0975 1.4183 1.4074 1.4051 1.4006 1.5026 1.4081 1.505 1.4104 1.4051 1.4052 1.0937 1.0933 1.3971 1.0812 1.392 1.0869 1.093 1.0953 1.094 1.3947 1.0848 1.3952 1.0852 1.389 1.0865 1.0859 1.3912 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 5 7 14 5 5 6 1 1 1 4 4 7 4 4 8 2 2 2 5 5 9 6 6 9 7 7 8 4 4 12 6 6 13 10 10 13 11 11 12 3 3 3 10 10 26 8 8 20 9 9 21 11 11 11 30 30 31 12 12 22 13 13 23 15 15 21 16 16 20 18 18 23 19 19 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 36 41 6 10 10 4 7 24 7 24 24 8 11 11 5 9 25 9 25 25 9 15 15 8 16 16 12 14 14 13 17 17 13 18 18 12 19 19 10 26 27 26 27 27 20 28 28 21 29 29 30 31 32 31 32 32 22 33 33 23 34 34 21 37 37 20 38 38 23 39 39 22 40 40 108.8717 107.8071 107.1451 119.6651 119.5287 120.7836 107.7659 110.5578 107.5521 111.3272 113.8005 105.7864 119.3768 117.5764 123.0421 108.8475 111.8237 107.339 111.5841 109.8142 107.326 119.5103 122.695 117.7919 118.8793 120.8376 120.2159 121.0386 119.2837 119.6748 122.1006 121.8761 115.5654 119.0687 121.4799 119.4512 119.4117 121.4764 119.1119 108.9755 109.1752 109.5368 112.9924 113.3194 102.6451 121.3916 123.8592 114.0742 120.6071 120.8346 118.5582 112.8988 112.6594 111.654 98.4007 112.5176 107.9489 120.6795 123.4305 115.8687 120.8173 123.8793 115.2206 120.1633 119.9219 119.8914 119.7808 120.0841 120.1328 119.9578 120.0442 119.9975 119.9821 120.0452 119.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 36 36 36 41 41 41 6 6 6 10 10 10 5 5 10 10 5 5 6 6 1 1 1 4 4 4 24 24 24 4 4 11 11 4 4 8 8 2 2 5 5 25 25 6 6 15 15 6 6 9 9 7 7 8 8 4 4 14 14 4 4 4 12 12 12 6 6 17 17 6 6 6 13 13 13 10 10 18 18 10 10 13 13 11 11 12 12 8 8 28 28 9 9 29 29 12 12 33 33 13 13 34 34 15 15 37 37 18 18 39 39 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 5 5 5 7 7 7 14 14 14 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 4 7 24 5 9 25 10 26 27 1 7 24 1 7 24 8 11 8 11 12 14 12 14 2 9 25 2 9 25 2 9 25 9 15 9 15 13 17 13 17 8 16 8 16 8 16 7 16 7 16 20 28 20 28 21 29 21 29 13 18 13 18 3 26 27 3 26 27 12 19 12 19 30 31 32 30 31 32 11 19 11 19 22 33 22 33 23 34 23 34 21 37 21 37 20 38 20 38 23 39 23 39 22 40 22 40 16 38 16 38 19 40 19 40 43.0879 164.9613 -79.9914 -59.9125 63.8265 -178.7156 179.7759 55.9348 -55.7392 86.6808 -34.7146 -154.1474 -91.6074 146.9971 27.5643 0.7513 179.9908 179.0176 -1.7428 179.5239 0.1396 1.2552 -178.129 54.3916 -69.4899 171.6314 174.1446 50.2632 -68.6156 -61.7593 174.3593 55.4805 17.6066 -161.7742 -161.5893 19.0299 1.2047 -170.6846 -179.5858 8.5248 -157.0304 25.9442 -34.8455 148.129 85.504 -91.5215 0.875 177.9194 -179.714 -2.6696 -179.0434 10.9369 1.5657 -168.454 179.138 -0.9743 2.1521 -177.9601 -0.1503 179.6837 179.2316 -0.9344 -90.6127 30.9349 147.158 89.9945 -148.4578 -32.2348 -0.1486 179.8098 172.2194 -7.8222 30.3389 140.716 -97.6125 -142.0478 -31.6707 90.0008 -0.3966 179.644 179.766 -0.1934 -179.7228 -1.4736 0.1106 178.3598 -179.823 -3.2934 0.1355 176.6651 0.1071 -178.1307 171.0378 -7.2 -0.4292 179.0226 179.6805 -0.8676 0.0347 179.7704 -178.3415 1.3942 0.0091 179.3084 -176.8065 2.4928 -0.7014 179.847 177.5369 -1.9146 -0.095 -179.3947 -179.8307 0.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13559 LenP2D= 43699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.38D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00351 0.00415 0.00773 0.00849 0.01142 0.01289 0.01483 0.01498 0.01554 0.01729 0.01767 0.01813 0.01890 0.01980 0.02030 0.02052 0.02062 0.02090 0.02093 0.02109 0.02130 0.02161 0.02174 0.02176 0.02184 0.02191 0.02216 0.02293 0.02901 0.04324 0.05054 0.06240 0.06563 0.06614 0.06971 0.07224 0.07367 0.07520 0.07994 0.11595 0.12435 0.13831 0.14938 0.15365 0.15765 0.15969 0.15994 0.15995 0.16004 0.16010 0.16017 0.16105 0.16147 0.16523 0.16649 0.17474 0.18745 0.20378 0.21602 0.21980 0.22108 0.22504 0.22743 0.23288 0.23352 0.24180 0.24672 0.24843 0.24883 0.26945 0.28036 0.28722 0.30101 0.31469 0.31745 0.32151 0.32919 0.33990 0.34198 0.34230 0.34393 0.34472 0.34603 0.35000 0.35165 0.35225 0.35253 0.35267 0.35311 0.35468 0.35469 0.36131 0.37806 0.38809 0.38938 0.40188 0.41233 0.41555 0.42280 0.42667 0.43056 0.43898 0.44350 0.45134 0.45609 0.45758 0.45950 0.46553 0.47014 0.47262 0.48139 0.51768 0.52699 0.52886 0.53520 0.58437 RFO step: Lambda=-4.41570323D-08. 1 2 0.00037411 0.00000010 0.00000014 0.00000011 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 A74 A75 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 2.82960 1.87665 2.76501 1.88551 2.80781 1.87547 2.87154 2.74311 2.64890 2.92511 2.07875 2.82825 2.67082 2.88232 2.08930 2.69848 2.69012 2.66580 2.72665 2.86319 2.73569 2.87673 2.73917 2.71113 2.71552 2.08961 2.09456 2.66593 2.06673 2.66977 2.06840 2.07767 2.08773 2.09355 2.63779 2.06606 2.63857 2.06613 2.67196 2.07050 2.07040 2.69730 2.07003 2.07035 1.88798 1.84057 1.89439 2.06786 2.08907 2.12463 1.98347 1.88920 1.80343 1.95536 1.94071 1.88319 2.03681 2.08408 2.16206 1.90319 1.96763 1.84280 1.90186 1.90588 1.94102 2.08105 2.14187 2.05732 2.06258 2.11101 2.10845 2.08412 2.09337 2.10545 2.08172 2.13670 2.06235 2.07995 2.12684 2.07560 2.10370 2.11643 2.06298 1.88797 1.92906 1.92288 1.92538 1.92443 1.87447 2.11477 2.08913 2.07851 2.10207 2.06184 2.11920 1.94958 1.92108 1.96701 1.87291 1.88198 1.86695 2.11794 2.08393 2.08084 2.12137 2.08612 2.07558 2.09712 2.08816 2.09783 2.08466 2.09831 2.09996 2.09268 2.09800 2.09248 2.09540 2.09587 2.09190 -0.81895 1.36509 -2.92413 -0.70683 1.40790 -2.75275 3.10834 0.99874 -1.07013 1.63605 -0.51215 -2.62108 -1.56571 2.56928 0.46034 -0.22995 2.93395 2.97310 -0.14619 -2.99933 0.16612 0.08008 -3.03766 0.90800 -1.24638 2.91352 3.10856 0.95419 -1.16910 -1.03271 3.09610 0.97280 0.52948 -2.52794 -2.63552 0.59024 0.12128 -2.94410 -2.99631 0.22150 -2.81371 0.27687 -0.69821 2.39237 1.40359 -1.78901 -0.03185 -3.12251 3.02964 -0.06102 3.11618 0.01740 0.05768 -3.04111 -3.07067 0.05808 0.01857 -3.13587 0.00649 3.10465 3.12406 -0.06097 -1.65631 0.45558 2.52312 1.50943 -2.66186 -0.59432 -0.03740 3.09054 3.03123 -0.12401 0.23068 2.30939 -1.89132 -2.83551 -0.75680 1.32568 -0.02790 3.12693 -3.12734 0.02749 -3.12113 -0.01302 -0.02287 3.08524 -3.13816 -0.01208 -0.00992 3.11616 -0.01169 -3.13999 3.08735 -0.04095 0.02898 -3.13637 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-0.00059 -0.00067 -0.00060 -0.00081 -0.00095 -0.00097 0.00089 0.00094 0.00093 -0.00004 0.00004 0.00017 0.00000 0.00008 0.00020 -0.00023 0.00008 -0.00026 0.00005 0.00006 0.00006 0.00010 0.00010 0.00003 0.00004 0.00009 0.00012 0.00013 0.00018 -0.00011 -0.00010 -0.00005 0.00022 0.00026 -0.00011 -0.00007 -0.00021 -0.00042 0.00012 -0.00009 -0.00009 -0.00014 -0.00019 -0.00025 -0.00011 -0.00016 0.00001 0.00006 -0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00002 0.00013 -0.00003 0.00008 -0.00009 -0.00022 -0.00009 -0.00021 -0.00033 -0.00037 -0.00040 -0.00033 -0.00038 -0.00040 0.00022 0.00025 0.00043 0.00045 0.00011 0.00016 0.00013 -0.00010 -0.00006 -0.00008 -0.00007 -0.00009 0.00005 0.00003 0.00016 0.00009 0.00003 -0.00004 -0.00009 -0.00003 -0.00006 -0.00001 -0.00004 -0.00003 -0.00005 -0.00005 0.00001 0.00000 -0.00011 -0.00012 -0.00006 -0.00002 0.00001 0.00005 0.00003 0.00011 -0.00002 0.00006 0.00002 0.00004 0.00002 0.00003 0.00003 -0.00005 -0.00001 -0.00009 2.82938 1.87662 2.76485 1.88549 2.80777 1.87549 2.87157 2.74309 2.64890 2.92521 2.07878 2.82826 2.67079 2.88238 2.08927 2.69846 2.69011 2.66582 2.72664 2.86320 2.73570 2.87671 2.73918 2.71110 2.71549 2.08962 2.09459 2.66592 2.06674 2.66977 2.06841 2.07767 2.08773 2.09356 2.63782 2.06607 2.63858 2.06614 2.67196 2.07050 2.07040 2.69730 2.07003 2.07035 1.88803 1.84064 1.89449 2.06794 2.08898 2.12464 1.98365 1.88909 1.80358 1.95527 1.94056 1.88322 2.03672 2.08411 2.16212 1.90313 1.96771 1.84280 1.90175 1.90603 1.94095 2.08102 2.14187 2.05735 2.06260 2.11101 2.10842 2.08410 2.09336 2.10547 2.08170 2.13675 2.06232 2.07996 2.12680 2.07563 2.10370 2.11643 2.06297 1.88799 1.92903 1.92293 1.92535 1.92443 1.87447 2.11476 2.08909 2.07856 2.10207 2.06188 2.11916 1.94959 1.92108 1.96696 1.87294 1.88198 1.86695 2.11791 2.08392 2.08087 2.12136 2.08613 2.07559 2.09712 2.08818 2.09781 2.08467 2.09832 2.09995 2.09268 2.09801 2.09248 2.09541 2.09584 2.09192 -0.81953 1.36442 -2.92473 -0.70765 1.40695 -2.75373 3.10923 0.99968 -1.06920 1.63602 -0.51211 -2.62091 -1.56571 2.56935 0.46055 -0.23018 2.93403 2.97284 -0.14614 -2.99927 0.16618 0.08018 -3.03756 0.90803 -1.24633 2.91361 3.10868 0.95431 -1.16893 -1.03283 3.09599 0.97275 0.52969 -2.52769 -2.63563 0.59018 0.12107 -2.94452 -2.99618 0.22141 -2.81380 0.27673 -0.69841 2.39212 1.40348 -1.78918 -0.03184 -3.12245 3.02961 -0.06100 3.11615 0.01739 0.05769 -3.04107 -3.07065 0.05821 0.01854 -3.13579 0.00640 3.10443 3.12398 -0.06118 -1.65663 0.45520 2.52273 1.50911 -2.66224 -0.59472 -0.03718 3.09079 3.03166 -0.12356 0.23079 2.30954 -1.89119 -2.83561 -0.75686 1.32560 -0.02797 3.12684 -3.12729 0.02752 -3.12097 -0.01294 -0.02284 3.08520 -3.13825 -0.01212 -0.00998 3.11615 -0.01172 -3.14002 3.08730 -0.04100 0.02899 -3.13637 -3.09945 0.01837 -0.00030 3.13435 -3.10839 0.02625 -0.01319 3.13424 -3.13941 0.00802 -0.03241 3.13298 3.09582 -0.02198 0.01855 -3.12887 -3.11612 0.01965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.002221 0.000374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.984203e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 5 35 7 36 14 41 5 6 10 7 24 8 11 9 25 9 15 16 12 14 13 17 13 18 19 26 27 20 28 21 29 30 31 32 22 33 23 34 21 37 38 23 39 40 1.4974 0.9931 1.4632 0.9978 1.4858 0.9925 1.5196 1.4516 1.4017 1.5479 1.1 1.4966 1.4133 1.5253 1.1056 1.428 1.4236 1.4107 1.4429 1.5151 1.4477 1.5223 1.4495 1.4347 1.437 1.1058 1.1084 1.4107 1.0937 1.4128 1.0946 1.0995 1.1048 1.1079 1.3959 1.0933 1.3963 1.0933 1.4139 1.0957 1.0956 1.4273 1.0954 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 5 7 14 5 5 6 1 1 1 4 4 7 4 4 8 2 2 2 5 5 9 6 6 9 7 7 8 4 4 12 6 6 13 10 10 13 11 11 12 3 3 3 10 10 26 8 8 20 9 9 21 11 11 11 30 30 31 12 12 22 13 13 23 15 15 21 16 16 20 18 18 23 19 19 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 36 41 6 10 10 4 7 24 7 24 24 8 11 11 5 9 25 9 25 25 9 15 15 8 16 16 12 14 14 13 17 17 13 18 18 12 19 19 10 26 27 26 27 27 20 28 28 21 29 29 30 31 32 31 32 32 22 33 33 23 34 34 21 37 37 20 38 38 23 39 39 22 40 40 108.1733 105.4571 108.5404 118.4798 119.6947 121.7324 113.6444 108.243 103.3287 112.034 111.1945 107.8987 116.7007 119.4091 123.8768 109.0449 112.737 105.5844 108.9687 109.1987 111.212 119.2356 122.7203 117.8755 118.177 120.952 120.8054 119.4112 119.9413 120.6332 119.2736 122.4236 118.1638 119.1725 121.8588 118.9229 120.5333 121.2623 118.1999 108.1729 110.5271 110.1731 110.316 110.2617 107.3994 121.1675 119.6982 119.0896 120.4398 118.1348 121.4212 111.7026 110.0699 112.7012 107.3099 107.8294 106.9683 121.3488 119.4006 119.2232 121.5458 119.5261 118.9222 120.1562 119.6425 120.1969 119.4424 120.2246 120.3189 119.9019 120.2068 119.8901 120.0574 120.0846 119.8573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 36 36 36 41 41 41 6 6 6 10 10 10 5 5 10 10 5 5 6 6 1 1 1 4 4 4 24 24 24 4 4 11 11 4 4 8 8 2 2 5 5 25 25 6 6 15 15 6 6 9 9 7 7 8 8 4 4 14 14 4 4 4 12 12 12 6 6 17 17 6 6 6 13 13 13 10 10 18 18 10 10 13 13 11 11 12 12 8 8 28 28 9 9 29 29 12 12 33 33 13 13 34 34 15 15 37 37 18 18 39 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 5 5 5 7 7 7 14 14 14 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 4 7 24 5 9 25 10 26 27 1 7 24 1 7 24 8 11 8 11 12 14 12 14 2 9 25 2 9 25 2 9 25 9 15 9 15 13 17 13 17 8 16 8 16 8 16 7 16 7 16 20 28 20 28 21 29 21 29 13 18 13 18 3 26 27 3 26 27 12 19 12 19 30 31 32 30 31 32 11 19 11 19 22 33 22 33 23 34 23 34 21 37 21 37 20 38 20 38 23 39 23 39 22 40 22 40 16 38 16 38 19 40 19 -46.9221 78.2139 -167.5405 -40.4987 80.6669 -157.7212 178.0949 57.2238 -61.3137 93.739 -29.3439 -150.177 -89.7084 147.2088 26.3757 -13.1751 168.1031 170.346 -8.3759 -171.849 9.5178 4.5881 -174.0451 52.0246 -71.412 166.9322 178.1076 54.671 -66.9847 -59.1701 177.3933 55.7376 30.3368 -144.8405 -151.0043 33.8184 6.9489 -168.6845 -171.6757 12.6908 -161.2135 15.8638 -40.0046 137.0727 80.4199 -102.5029 -1.8247 -178.9065 173.5858 -3.4959 178.544 0.9968 3.3046 -174.2426 -175.9364 3.3276 1.0639 -179.6721 0.3721 177.8834 178.9957 -3.493 -94.8995 26.1028 144.5644 86.4842 -152.5135 -34.0519 -2.1427 177.075 173.6768 -7.1055 13.2169 132.3182 -108.3648 -162.4627 -43.3614 75.9556 -1.5986 179.1602 -179.1837 1.5751 -178.8274 -0.7461 -1.3101 176.7712 -179.8036 -0.6924 -0.5682 178.5431 -0.6695 -179.9082 176.8923 -2.3464 1.6604 -179.7009 -177.5791 1.0597 -0.0139 179.586 -178.0985 1.5013 -0.7577 179.5723 -179.8742 0.4558 -1.8581 179.5044 177.3763 -1.2612 1.0614 -179.2678 -178.5397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:17,23,22,20,21,19,18,15,16,14,11,13,12,8,9,10,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOC3CC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s5;s6;s7s8;s4;s6;s10;s11s12;s3s10;s8;s9;s11;s12;s13;s15;s16s20;s18;s19s22;s5;s7;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783390 0.000000 4.314967 5.258073 0.000000 2.372358 3.747083 3.218739 0.000000 1.427929 2.409475 3.418096 1.508247 0.000000 3.184943 4.235880 4.475416 1.411612 2.524863 0.000000 2.437227 1.425015 4.503245 2.514097 1.536352 2.883684 0.000000 3.359071 3.713037 5.593315 2.501544 2.887015 1.485739 2.529104 0.000000 3.032894 2.438042 5.618086 2.901460 2.526124 2.508984 1.518178 1.418312 0.000000 3.222326 4.881511 2.378244 1.404117 2.516717 2.448066 3.753105 3.798511 4.299381 0.000000 4.409311 5.629262 4.943135 2.411106 3.799835 1.407545 4.251087 2.543448 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13224 0.85955 0.93667 0.90520 1.13325 1.35467 0.98707 0.37603 0.52498 0.23099 1.13226 0.85952 0.94197 0.89619 1.18483 1.19766 1.09032 0.40907 0.43165 0.28217 1.13232 0.85946 0.94646 0.90491 1.33803 1.04194 1.07895 0.49494 0.26021 0.34583 1.17430 0.81360 0.74650 0.46564 0.92619 0.91698 0.77596 -0.08399 -0.19419 0.27127 1.17431 0.81388 0.73408 0.66348 0.90722 0.95309 0.73876 0.20704 0.22672 -0.01113 1.17427 0.81362 0.74659 0.48745 0.91640 0.92829 0.78710 -0.09500 -0.09095 0.21573 1.17433 0.81393 0.73608 0.59266 0.81320 0.82286 0.95692 0.06638 0.03868 0.24155 1.17429 0.81370 0.74777 0.47795 0.90582 0.92176 0.79781 -0.05761 -0.08866 0.17225 1.17435 0.81370 0.75320 0.41784 0.92854 0.89942 0.77340 -0.07832 -0.00393 0.14834 1.17426 0.81368 0.74717 0.42776 0.93195 0.90442 0.79165 -0.01125 -0.16335 0.22549 1.17432 0.81368 0.75051 0.42146 0.92984 0.90635 0.76746 0.02144 -0.02122 0.18611 1.17424 0.81364 0.75645 0.41585 0.94103 0.93747 0.78384 -0.07494 -0.22121 0.20321 1.17424 0.81364 0.75412 0.41337 0.93898 0.93189 0.79146 -0.08090 -0.21221 0.21029 1.17424 0.81409 0.73141 0.73871 0.97240 0.90240 0.77495 0.28908 0.17464 0.07754 1.17433 0.81390 0.75353 0.52774 0.94033 0.92073 0.77785 0.05266 0.14244 0.24649 1.17433 0.81397 0.74978 0.55334 0.93339 0.93180 0.77218 0.12038 0.10710 0.23878 1.17412 0.81421 0.72024 0.74318 0.95553 0.88453 0.92121 0.28569 0.16917 0.24884 1.17432 0.81393 0.75216 0.54597 0.92704 0.95177 0.76012 0.03929 0.18482 0.24592 1.17432 0.81394 0.75134 0.54591 0.92940 0.94961 0.75972 0.04767 0.18475 0.25168 1.17435 0.81406 0.75178 0.53173 0.92800 0.92981 0.77553 0.00540 0.15296 0.23029 1.17437 0.81408 0.75499 0.52158 0.94532 0.91805 0.76620 0.14223 -0.01956 0.21933 1.17436 0.81405 0.75386 0.52663 0.94763 0.92653 0.75556 0.15203 -0.01227 0.24434 1.17437 0.81405 0.75416 0.52678 0.93996 0.93438 0.75432 0.07825 0.06539 0.24301 0.52297 0.20288 0.51693 0.20318 0.52863 0.24408 0.52576 0.26135 0.52490 0.21038 0.51669 0.20681 0.51416 0.20096 0.51721 0.23493 0.51389 0.25422 0.52254 0.23339 0.52166 0.22935 0.49249 0.15111 0.48918 0.15155 0.52152 0.24571 0.52102 0.24581 0.52104 0.24478 0.52106 0.24427 0.49986 0.15404 2.8256 0.8126 -2.0327 3.5744 -124.5812 -116.6137 -139.0269 -11.8691 -1.9326 5.5871 2.1594 10.1269 -12.2863 -11.8691 -1.9326 5.5871 27.1490 -11.1390 -3.6921 57.4564 21.2204 -12.2610 -4.9572 -3.3265 -17.9733 6.2604 -5560.9185 -2519.9305 -334.7667 -86.6003 34.0245 -215.2782 -12.9487 -14.9454 5.5745 -1394.5959 -1205.7120 -550.7373 38.0503 47.2146 6.3664 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 0 288.2121999999998 AuxInfo=1/0/N:17,23,22,20,21,19,18,15,16,14,11,13,12,8,9,10,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOC3CC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s5;s6;s7s8;s4;s6;s10;s11s12;s3s10;s8;s9;s11;s12;s13;s15;s16s20;s18;s19s22;s5;s7;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781233 0.000000 4.323639 5.327737 0.000000 2.525113 3.811486 3.306634 0.000000 1.497360 2.452545 3.475046 1.519552 0.000000 3.412707 4.299330 4.612135 1.451592 2.553390 0.000000 2.467635 1.463180 4.638275 2.543593 1.547901 2.879726 0.000000 3.424772 3.777223 5.738925 2.509863 2.865131 1.496643 2.534253 0.000000 3.017874 2.488462 5.767499 2.923456 2.501454 2.523219 1.525259 1.427972 0.000000 3.356842 4.927421 2.430551 1.401737 2.526703 2.492458 3.780080 3.813021 4.322482 0.000000 4.717366 5.656080 5.089922 2.473759 3.841385 1.413340 4.206862 2.568192 3.791957 2.888537 0.000000 4.679405 6.188218 3.268608 2.456259 3.847606 2.875583 4.908439 4.362883 5.196863 1.442882 2.515739 0.000000 5.230559 6.481977 4.541585 2.838147 4.349492 2.468645 5.067134 3.870210 4.974231 2.494375 1.447665 1.449506 0.000000 3.448111 5.165849 1.485830 2.525975 2.918906 3.873900 4.361543 5.018615 5.233766 1.515134 4.403088 2.570100 3.890485 0.000000 4.468120 4.897602 7.057064 3.764640 4.198459 2.563148 3.830292 1.423551 2.442637 4.951542 3.130921 5.271694 4.512431 6.216054 0.000000 3.880542 2.841747 7.079976 4.306100 3.712697 3.826265 2.555328 2.468272 1.410679 5.706385 4.998001 6.579589 6.274686 6.549215 2.817392 0.000000 5.946500 6.544231 6.527213 3.885137 5.099514 2.573346 5.117896 3.076799 4.369458 4.404278 1.522299 3.887889 2.548228 5.919288 3.067477 5.307191 0.000000 5.787620 7.396853 3.447261 3.780623 5.036382 4.309698 6.195750 5.796659 6.603524 2.515045 3.814522 1.434668 2.484115 2.974375 6.668486 7.993662 5.028451 0.000000 6.644084 7.884080 5.599176 4.274582 5.784600 3.791283 6.452227 5.074836 6.269915 3.794905 2.513927 2.476810 1.436991 5.046878 5.477523 7.509793 2.918477 2.822641 0.000000 5.089439 5.086129 8.164665 4.916755 5.015262 3.854727 4.345236 2.468896 2.822762 6.196822 4.519681 6.639735 5.917139 7.357469 1.410749 2.441107 4.303344 8.048040 6.864257 0.000000 4.856986 4.237021 8.182454 5.143268 4.829514 4.353736 3.853131 2.857841 2.450591 6.522773 5.297960 7.207927 6.678247 7.511366 2.448175 1.412784 5.282709 8.638970 7.771175 1.413938 0.000000 7.060090 8.613902 4.746644 4.923586 6.285960 5.152432 7.335160 6.626652 7.589085 3.792745 4.310712 2.467871 2.863052 4.370022 7.321646 8.955012 5.204068 1.395860 2.446080 8.730547 9.468624 0.000000 7.429098 8.830266 5.691781 5.122853 6.603024 4.940832 7.446715 6.318707 7.444107 4.296479 3.796240 2.853824 2.472642 5.243420 6.801132 8.739862 4.312599 2.443811 1.396270 8.200827 9.078720 1.427347 0.000000 2.052219 2.666555 2.737967 2.174340 1.100029 3.429242 2.157007 3.906574 3.444692 2.667875 4.572306 4.063919 4.830070 2.543321 5.273191 4.585836 5.898321 5.039143 6.227605 6.080003 5.803176 6.362651 6.874560 0.000000 3.416252 2.057301 4.500152 2.842937 2.178055 3.111533 1.105610 2.995454 2.183825 3.911692 4.227254 4.902009 5.015902 4.536854 4.317620 3.176910 5.054028 6.130203 6.324859 4.896911 4.439214 7.204695 7.291520 2.452710 0.000000 2.654334 4.600423 2.140713 2.653611 2.525390 4.070658 4.034081 4.951081 4.959131 2.163735 4.878997 3.440972 4.625388 1.105772 6.141287 6.157954 6.385033 3.998073 5.881379 7.143435 7.162991 5.385995 6.196420 2.111280 4.423667 0.000000 4.232696 6.210739 2.138248 3.371566 3.924116 4.586009 5.407403 5.806338 6.168086 2.165023 4.899602 2.724398 4.135547 1.108393 6.885467 7.476912 6.398706 2.655667 5.084789 8.078223 8.348925 3.978474 5.031246 3.614481 5.620403 1.784452 0.000000 5.088200 5.866560 7.350476 4.094646 4.831576 2.791617 4.707277 2.182950 3.437298 5.068396 2.891384 5.113878 4.176183 6.418313 1.093666 3.909483 2.584723 6.427887 4.929564 2.164844 3.432008 6.911035 6.253862 5.889422 5.141481 6.459966 6.946563 0.000000 4.137010 2.447405 7.350330 4.923484 4.035569 4.677885 2.733652 3.445164 2.155054 6.292360 5.915720 7.295729 7.125979 6.952571 3.911376 1.094552 6.299653 8.675735 8.407214 3.443941 2.192332 9.713524 9.593118 4.725099 3.300467 6.464695 7.932900 5.003051 0.000000 5.915340 6.125296 6.960539 4.117751 5.076546 2.704096 4.774444 2.668822 3.831213 4.920665 2.182667 4.670704 3.461501 6.407421 2.490196 4.570451 1.099457 5.915958 3.989174 3.528342 4.446815 6.211526 5.378909 5.940395 4.703658 6.745640 7.019372 2.252137 5.558427 0.000000 6.763714 7.198427 6.735058 4.508332 5.762093 3.352382 5.759031 3.994663 5.170302 4.830336 2.166153 4.109034 2.731421 6.316725 4.096521 6.133696 1.104781 5.057914 2.700593 5.264495 6.174024 5.024827 4.001847 6.434178 5.502541 6.921663 6.766813 3.658194 7.068215 1.775435 0.000000 6.441731 7.310697 7.258548 4.549960 5.797062 3.250769 5.916124 3.641719 5.029884 4.993692 2.201470 4.366899 2.995621 6.488588 3.263954 5.855548 1.107861 5.401492 3.076863 4.435725 5.614568 5.429226 4.414184 6.655704 5.989625 6.925197 6.835789 2.441275 6.907525 1.783831 1.778284 0.000000 5.821164 7.497227 2.929424 4.138382 5.159654 4.957795 6.440943 6.408505 7.048772 2.746620 4.698973 2.189436 3.474443 2.600190 7.386901 8.441908 6.008700 1.093311 3.915357 8.726386 9.201693 2.152646 3.431795 4.955016 6.395458 3.632252 2.037619 7.240303 9.027410 6.834921 6.075172 6.418715 0.000000 7.263878 8.345978 6.580452 4.924498 6.410518 4.145361 6.888062 5.215727 6.496019 4.681393 2.742089 3.470816 2.192926 6.024616 5.374083 7.621780 2.532223 3.915803 1.093348 6.694115 7.711448 3.431600 2.149787 6.962197 6.745974 6.797994 6.121682 4.705610 8.576144 3.599771 2.141415 2.487744 5.008486 0.000000 0.993079 3.272765 5.000607 2.621719 2.038593 3.135884 2.781459 2.957318 2.796052 3.576299 4.404105 4.719841 5.056123 3.956745 3.768546 3.567687 5.515685 5.907641 6.424027 4.370517 4.302113 7.082263 7.302510 2.873122 3.796405 3.284293 4.630856 4.331147 4.020311 5.462729 6.433667 5.879902 6.082547 6.943786 0.000000 2.193894 0.997768 5.400473 3.880994 2.432560 4.488209 1.978539 3.977356 2.800163 4.943714 5.892304 6.275759 6.665184 5.041929 5.014179 3.095308 6.870726 7.453647 8.093811 5.183907 4.378439 8.717430 9.000871 2.683505 2.838940 4.303928 6.007838 5.941369 2.754661 6.521007 7.617603 7.532890 7.493742 8.600217 2.708091 0.000000 6.045733 6.146633 9.154195 5.869189 6.057401 4.733429 5.439597 3.455901 3.918109 7.086960 5.200163 7.409324 6.574971 8.284394 2.172478 3.436721 4.756112 8.782723 7.375040 1.095663 2.181310 9.360351 8.721146 7.135180 5.981140 8.085919 8.938007 2.484673 4.357351 3.993183 5.697762 4.667297 9.515166 7.078406 5.253788 6.202900 0.000000 5.703706 4.868723 9.183877 6.207103 5.785808 5.449282 4.733443 3.953386 3.443130 7.592067 6.373221 8.301693 7.763929 8.530628 3.442252 2.180519 6.266573 9.731942 8.830728 2.182570 1.095607 10.560664 10.150529 6.715072 5.303149 8.122544 9.375335 4.336601 2.535011 5.376609 7.133278 6.544614 10.283452 8.725392 5.162439 4.982194 2.518191 0.000000 7.930065 9.532928 5.254390 5.899575 7.195467 6.223165 8.301595 7.703583 8.632643 4.677630 5.405974 3.459963 3.958343 5.000616 8.408485 10.008875 6.266434 2.164937 3.435086 9.817041 10.548588 1.095415 2.189884 7.170724 8.151678 6.028567 4.444703 7.984151 10.741879 7.284250 6.027122 6.453947 2.480893 4.329528 8.001190 9.616358 10.440027 11.641348 0.000000 8.502272 9.878696 6.713501 6.192236 7.681228 5.912910 8.477754 7.232496 8.408120 5.392049 4.676472 3.949348 3.463450 6.310616 7.596076 9.668233 4.930421 3.433351 2.164140 8.972868 9.924699 2.189667 1.095581 7.963178 8.291881 7.272727 6.039050 6.959136 10.550750 6.004573 4.480184 4.898886 4.331469 2.474255 8.339897 10.067521 9.409644 10.977990 2.518729 0.000000 4.727905 5.750803 0.992455 4.144398 4.091676 5.511832 5.272820 6.570988 6.492821 3.291834 6.046545 4.140952 5.473770 2.032347 7.894407 7.746262 7.501074 4.136870 6.494220 8.953214 8.896903 5.410004 6.477816 3.215355 5.186664 2.386443 2.407545 8.216867 7.925146 7.926663 7.723959 8.208705 3.413095 7.502975 5.490666 5.738246 9.952497 9.864626 5.776309 7.471142 0.000000 0.4311944 0.2060261 0.1478135 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13519 LenP2D= 43428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.910939404630 -997.010195795529 -0.099256390900 -997.233992433331 -0.223796637801 -997.253798561906 -0.019806128575 -997.266622179214 -0.012823617308 -997.270153963236 -0.003531784022 -997.270164901543 -0.000010938307 -997.270174563599 -0.000009662056 -997.270176051193 -0.000001487594 -997.270155010298 0.000021040896 -997.270155409766 -0.000000399469 -997.270155337525 0.000000072241 -997.270155595597 -0.000000258072 -997.270155611974 -0.000000016377 -997.270155612402 -0.000000000428 -997.270155612482 -0.000000000080 -997.270155612469 0.000000000013 -997.270155612 17 9.938907565399e+02 -6.134424368786e+03 2.238804705151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 4160749568 MDV= 3529981629 LenX= 3529981629 LenY= 3529910432 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11169058e+00 3.19719967e-01 -7.99715358e-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 41 8 8 8 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 1 1 -0.033299948 -0.004123227 -0.022766218 -0.015011658 -0.016744371 0.017768376 0.000311056 -0.001421850 0.034135852 0.013994331 -0.019581339 0.005839944 0.011418404 0.006892083 0.025107665 -0.004338920 0.019261035 -0.001814648 0.004906183 0.013454756 -0.011094509 0.008579928 -0.002535939 0.000607324 0.001294643 0.000473327 0.004115659 -0.021706815 -0.022164915 -0.006724066 -0.019615717 0.015869995 0.013312709 0.010338000 -0.008175671 -0.001978975 -0.003904038 0.006101796 -0.001960481 -0.001990883 0.003372448 -0.022088142 -0.008594553 0.007909989 -0.014204375 0.000310413 -0.011060304 0.001159273 0.001509704 0.007303727 0.016255455 0.027183425 0.001265424 0.001033328 0.026908247 0.013840316 -0.002341791 0.000306243 0.007835569 -0.002972935 -0.013611486 0.003012716 0.003208025 0.005518426 -0.021862316 -0.000784676 -0.006809412 0.020271646 0.000960667 0.006383104 -0.003826582 0.008149876 0.003653524 -0.006339165 0.004063216 -0.012692063 -0.000936629 -0.007000761 0.010842694 0.006884643 -0.006772968 0.008168216 0.000094185 0.001190581 0.000119922 -0.007320207 0.000897199 -0.012003555 -0.001349060 -0.007453427 0.012746738 -0.000394108 -0.003106560 -0.004180028 0.007692550 -0.002933438 -0.004008009 -0.006908821 -0.000215120 -0.007021933 0.002628605 0.001097856 0.010031957 0.000672591 -0.009688589 -0.002561845 -0.001907230 -0.017278984 -0.000977415 0.006044412 -0.001672647 -0.006927532 0.000974997 0.000702216 0.006059468 -0.002365044 -0.000048449 0.003855519 0.005135193 0.000318427 0.004815665 -0.017975224 0.004978110 0.034135852 0.010852047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.307174195780 -997.307269888504 -0.000095692724 -997.307267020389 0.000002868114 -997.307271213648 -0.000004193259 -997.307327005754 -0.000055792106 -997.307327062081 -0.000000056327 -997.307327336291 -0.000000274210 -997.307327565676 -0.000000229385 -997.307327605834 -0.000000040157 -997.307327606194 -0.000000000360 -997.307327606304 -0.000000000110 -997.307327606292 0.000000000012 -997.307327606291 0.000000000001 -997.307327606 13 9.923406614324e+02 -6.081614185083e+03 2.213251159614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 4160749568 MDV= 3529981629 LenX= 3529981629 LenY= 3529910432 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.774647 -18.762708 -18.753395 -9.958758 -9.954683 -9.949133 -9.926320 -9.925683 -9.924699 -9.922094 -9.921559 -9.920840 -9.920054 -9.916331 -9.911611 -9.911190 -9.911051 -9.910676 -9.910392 -9.908664 -9.908411 -9.905300 -9.896120 -0.945963 -0.924653 -0.916784 -0.809778 -0.788267 -0.758935 -0.734491 -0.717694 -0.691255 -0.679683 -0.661091 -0.652954 -0.652452 -0.594460 -0.585335 -0.574852 -0.555692 -0.540430 -0.520528 -0.512323 -0.478216 -0.473111 -0.462396 -0.457994 -0.443485 -0.438594 -0.427970 -0.415214 -0.401701 -0.401030 -0.395357 -0.392327 -0.389075 -0.383687 -0.372186 -0.369664 -0.362391 -0.354067 -0.343839 -0.342648 -0.340366 -0.327176 -0.321461 -0.311151 -0.304566 -0.303155 -0.297537 -0.282631 -0.276905 -0.275183 -0.255062 -0.247687 -0.240743 -0.228930 -0.221890 -0.217147 -0.209692 -0.193636 -0.084165 -0.067389 -0.041772 -0.028275 -0.017909 0.022377 0.040402 0.059873 0.076510 0.083048 0.091388 0.097731 0.100796 0.105744 0.116668 0.119944 0.120778 0.124480 0.126842 0.134021 0.137210 0.141693 0.145624 0.152315 0.156175 0.162146 0.171459 0.172107 0.179991 0.185638 0.192852 0.198668 0.203197 0.209252 0.218737 0.224010 0.231328 0.235044 0.238473 0.247175 0.252834 0.259928 0.270449 0.275778 0.277256 0.281853 0.285358 0.293221 0.296473 0.305863 0.311587 0.318069 0.321227 0.333204 0.339380 0.343843 0.349641 0.357695 0.361698 0.362575 0.367697 0.369750 0.370507 0.375069 0.383677 0.389367 0.391356 0.397452 0.402320 0.405185 0.410540 0.413966 0.417938 0.428046 0.428645 0.436263 0.437876 0.444942 0.455069 0.461881 0.466782 0.478659 0.491071 0.497801 0.505324 0.506872 0.531893 0.538469 0.542792 0.549131 0.565810 0.571766 0.573975 0.578393 0.591940 0.610113 0.615907 0.622053 0.628764 0.639828 0.644190 0.648177 0.656070 0.670000 0.681981 0.692637 0.698155 0.710238 0.722109 0.763460 0.784707 0.790283 0.810062 0.826306 0.839409 0.850967 0.865376 0.882440 0.899051 0.902998 0.915331 0.935819 0.950255 0.956754 0.969759 0.970866 0.979791 0.993112 0.996537 1.003477 1.011467 1.013720 1.036960 1.055114 1.069515 1.089298 1.093814 1.115314 1.122242 1.134205 1.151418 1.155586 1.172024 1.185488 1.202261 1.215526 1.228026 1.248622 1.252339 1.273541 1.281211 1.303816 1.320935 1.348109 1.373415 1.388389 1.442181 1.469905 1.489707 1.693430 1.762292 1.781527 22.277807 22.429611 22.487188 22.559839 22.567873 22.578548 22.587838 22.608395 22.621140 22.640603 22.652276 22.660789 22.683968 22.698829 22.715485 22.730910 22.773519 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2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13239 0.85941 0.94637 0.92259 1.28352 1.11878 1.02150 0.50411 0.36521 0.29726 1.13235 0.85944 0.94652 0.91107 1.18526 1.14373 1.10896 0.43277 0.39515 0.32244 1.13242 0.85942 0.94865 0.92534 1.33226 1.01756 1.06839 0.50934 0.26273 0.38601 1.17434 0.81368 0.74562 0.47037 0.91778 0.89639 0.78252 -0.01887 -0.18329 0.24362 1.17442 0.81385 0.73294 0.69411 0.87967 0.94566 0.73109 0.16432 0.27260 0.04282 1.17432 0.81371 0.74352 0.50825 0.90432 0.91349 0.78734 -0.08673 -0.14735 0.22720 1.17439 0.81395 0.73330 0.61336 0.80955 0.80603 0.95101 0.08618 0.02078 0.22368 1.17433 0.81374 0.74427 0.50166 0.90194 0.90077 0.80377 -0.06869 -0.01726 0.14228 1.17437 0.81373 0.75039 0.43475 0.92638 0.88309 0.78188 -0.08894 0.03427 0.12458 1.17434 0.81373 0.74959 0.45420 0.92197 0.89683 0.77643 0.05901 -0.17285 0.20779 1.17438 0.81373 0.74828 0.45971 0.91318 0.89349 0.76587 0.02659 -0.01986 0.19103 1.17434 0.81373 0.75145 0.49184 0.92329 0.91089 0.77429 -0.07349 -0.23436 0.19847 1.17434 0.81373 0.74866 0.49126 0.91831 0.90966 0.78054 -0.07831 -0.22142 0.19928 1.17435 0.81410 0.73078 0.75681 0.96443 0.86724 0.77297 0.28806 0.15824 0.08791 1.17438 0.81396 0.75193 0.55286 0.93263 0.88810 0.79381 0.07148 0.17089 0.22066 1.17438 0.81399 0.75030 0.57201 0.92851 0.90926 0.77843 0.12758 0.10770 0.22637 1.17417 0.81425 0.71915 0.75329 0.94780 0.87532 0.91470 0.28453 0.16523 0.22025 1.17436 0.81396 0.75242 0.55930 0.91419 0.94623 0.75796 0.04626 0.17272 0.24955 1.17436 0.81397 0.75069 0.56453 0.92170 0.93477 0.76247 0.03867 0.18784 0.25990 1.17440 0.81413 0.75280 0.53823 0.91641 0.90102 0.79120 -0.00536 0.15738 0.22058 1.17441 0.81413 0.75430 0.54230 0.93927 0.88545 0.77836 0.13517 0.01914 0.19588 1.17440 0.81410 0.75328 0.54226 0.94220 0.90971 0.75588 0.14420 -0.01034 0.24211 1.17441 0.81409 0.75371 0.54208 0.93352 0.91859 0.75420 0.07356 0.05896 0.23981 0.51640 0.17278 0.51247 0.22295 0.51645 0.21375 0.51706 0.28023 0.51886 0.21854 0.51093 0.20828 0.51147 0.21200 0.51000 0.25123 0.50769 0.26508 0.51810 0.23404 0.51904 0.22868 0.48305 0.16147 0.47540 0.16843 0.51615 0.25424 0.51568 0.25339 0.51608 0.25437 0.51618 0.25502 0.48936 0.16644 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 41 O O O 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 H H -0.451135 -0.437697 -0.442117 0.157832 -0.451473 0.161921 -0.232212 0.103188 0.165491 0.118958 0.033601 0.269564 0.263948 -0.614882 -0.370700 -0.388538 -0.868695 -0.386944 -0.408904 -0.260787 -0.238415 -0.267785 -0.262939 0.310817 0.264576 0.269805 0.202712 0.262592 0.280791 0.276533 0.238769 0.227227 0.247858 0.252286 0.355477 0.356178 0.229615 0.230938 0.229547 0.228798 0.344198 0.00000 6.75896572e-01 7.60583813e-01 -9.37778626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7180 1.9332 -2.3836 3.5171 -123.4784 -120.6428 -140.1883 -9.6362 2.6221 4.5844 4.6248 7.4604 -12.0851 -9.6362 2.6221 4.5844 24.6614 -8.5127 -2.6368 50.5276 23.8785 -31.1740 -11.0887 9.6652 -16.0841 10.7048 -5679.0279 -2526.2258 -401.9102 -98.2528 33.6246 -199.8873 0.2843 -29.7997 11.7363 -1418.4640 -1235.7920 -594.7426 58.5517 42.9055 -20.0723 0 -997.3073276 4.477E-9 1.781E-5 3.4384142,5.5465902,-8.9850044,-7.1643098,1.949461,3.4084163 C01 [X(C20H18O3)] 0.6758966 0.7605838 -0.9377786 @ 0.000015919 0.000038293 0.000046249 0.000061748 0.000012918 -0.000012309 -0.000022333 0.000000008 -0.000006555 -0.000010024 0.000018361 0.000004153 -0.000001186 -0.000051619 -0.000119395 0.000018416 0.000012581 0.000023903 -0.000053432 -0.000031804 0.000040262 -0.000019615 0.000007295 -0.000008054 0.000027122 0.000008397 -0.000007736 0.000015829 -0.000000107 0.000003556 -0.000022463 -0.000001183 0.000011560 -0.000003779 0.000005446 -0.000008428 0.000012935 0.000003077 0.000000225 0.000002136 -0.000003446 -0.000004934 -0.000002505 -0.000003301 0.000000901 -0.000000857 -0.000004592 -0.000009569 0.000010541 -0.000006794 0.000008045 -0.000008193 -0.000009075 0.000003093 -0.000009519 -0.000004535 0.000008018 0.000004355 0.000005871 0.000000412 -0.000001569 -0.000002085 0.000000044 0.000006090 0.000001416 0.000007968 0.000003417 -0.000002476 0.000003783 0.000017303 0.000002373 0.000007501 -0.000017705 0.000003183 -0.000008597 -0.000010351 0.000009325 0.000000714 0.000000084 -0.000002487 -0.000007962 0.000006069 0.000000689 0.000001062 -0.000006229 0.000003429 -0.000002208 0.000001514 0.000000307 0.000000160 -0.000000847 -0.000004374 0.000002710 -0.000000352 0.000002700 -0.000000078 -0.000001265 -0.000002554 0.000003989 -0.000002915 0.000003321 0.000005327 -0.000005617 -0.000022017 0.000011747 -0.000015489 0.000019202 -0.000012054 -0.000000764 0.000000305 0.000001065 0.000000381 0.000001359 -0.000004042 -0.000000774 -0.000000588 0.000006136 -0.000001643 0.000000652 0.000008066 0.000015565 -0.000007468 0.000001271 288.2121999999998 AuxInfo=1/0/N:17,23,22,20,21,19,18,15,16,14,11,13,12,8,9,10,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOC3CC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s5;s6;s7s8;s4;s6;s10;s11s12;s3s10;s8;s9;s11;s12;s13;s15;s16s20;s18;s19s22;s5;s7;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000038492 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:17,23,22,20,21,19,18,15,16,14,11,13,12,8,9,10,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOC3CC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s5;s6;s7s8;s4;s6;s10;s11s12;s3s10;s8;s9;s11;s12;s13;s15;s16s20;s18;s19s22;s5;s7;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29524.inp" -scrdir="/scratch/" chk=000038492-Freq.chk nprocshared=8 mem=31GB #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 000038492 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 16 16 16 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 1 1 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 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 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 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 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| 0.000140 0.000024 0.026190 0.003643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.054325e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.7150475068 266 624 266 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 41 41 41 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 0 288.2121999999998 AuxInfo=1/0/N:17,23,22,20,21,19,18,15,16,14,11,13,12,8,9,10,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOC3CC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s5;s6;s7s8;s4;s6;s10;s11s12;s3s10;s8;s9;s11;s12;s13;s15;s16s20;s18;s19s22;s5;s7;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781233 0.000000 4.323640 5.327736 0.000000 2.525112 3.811486 3.306634 0.000000 1.497359 2.452545 3.475047 1.519552 0.000000 3.412707 4.299330 4.612135 1.451592 2.553389 0.000000 2.467635 1.463180 4.638276 2.543592 1.547901 2.879725 0.000000 3.424771 3.777223 5.738926 2.509863 2.865130 1.496644 2.534252 0.000000 3.017874 2.488463 5.767500 2.923456 2.501455 2.523220 1.525259 1.427972 0.000000 3.356841 4.927421 2.430551 1.401737 2.526703 2.492458 3.780080 3.813021 4.322482 0.000000 4.717366 5.656080 5.089923 2.473759 3.841385 1.413339 4.206862 2.568192 3.791957 2.888537 0.000000 4.679405 6.188218 3.268608 2.456260 3.847606 2.875583 4.908440 4.362883 5.196864 1.442882 2.515740 0.000000 5.230559 6.481977 4.541585 2.838148 4.349493 2.468645 5.067134 3.870210 4.974232 2.494376 1.447665 1.449507 0.000000 3.448110 5.165849 1.485831 2.525975 2.918906 3.873900 4.361544 5.018615 5.233766 1.515134 4.403088 2.570099 3.890485 0.000000 4.468119 4.897602 7.057064 3.764639 4.198458 2.563148 3.830291 1.423551 2.442636 4.951541 3.130920 5.271694 4.512431 6.216053 0.000000 3.880542 2.841748 7.079977 4.306100 3.712697 3.826266 2.555328 2.468273 1.410679 5.706386 4.998001 6.579590 6.274687 6.549216 2.817392 0.000000 5.946500 6.544232 6.527213 3.885138 5.099515 2.573347 5.117896 3.076800 4.369458 4.404278 1.522299 3.887889 2.548227 5.919288 3.067477 5.307192 0.000000 5.787619 7.396852 3.447261 3.780623 5.036382 4.309698 6.195750 5.796659 6.603524 2.515045 3.814522 1.434667 2.484115 2.974374 6.668485 7.993662 5.028451 0.000000 6.644083 7.884079 5.599176 4.274582 5.784600 3.791283 6.452227 5.074836 6.269915 3.794905 2.513927 2.476810 1.436991 5.046878 5.477523 7.509794 2.918477 2.822641 0.000000 5.089439 5.086130 8.164665 4.916756 5.015261 3.854727 4.345235 2.468895 2.822762 6.196822 4.519680 6.639735 5.917139 7.357469 1.410749 2.441107 4.303344 8.048040 6.864257 0.000000 4.856986 4.237021 8.182454 5.143268 4.829514 4.353736 3.853131 2.857841 2.450590 6.522773 5.297960 7.207928 6.678248 7.511366 2.448175 1.412783 5.282709 8.638969 7.771175 1.413939 0.000000 7.060089 8.613902 4.746643 4.923586 6.285960 5.152432 7.335160 6.626652 7.589086 3.792745 4.310712 2.467870 2.863052 4.370022 7.321645 8.955012 5.204068 1.395860 2.446080 8.730547 9.468624 0.000000 7.429098 8.830266 5.691781 5.122853 6.603024 4.940832 7.446715 6.318707 7.444108 4.296479 3.796240 2.853824 2.472641 5.243420 6.801131 8.739863 4.312598 2.443811 1.396269 8.200827 9.078720 1.427348 0.000000 2.052219 2.666554 2.737968 2.174339 1.100029 3.429242 2.157007 3.906573 3.444692 2.667875 4.572306 4.063919 4.830071 2.543322 5.273191 4.585836 5.898321 5.039143 6.227605 6.080003 5.803176 6.362651 6.874560 0.000000 3.416251 2.057301 4.500152 2.842937 2.178055 3.111533 1.105609 2.995453 2.183825 3.911692 4.227254 4.902009 5.015902 4.536854 4.317619 3.176909 5.054029 6.130203 6.324859 4.896910 4.439213 7.204695 7.291520 2.452709 0.000000 2.654334 4.600423 2.140714 2.653611 2.525390 4.070658 4.034082 4.951081 4.959132 2.163735 4.878997 3.440971 4.625388 1.105772 6.141286 6.157955 6.385033 3.998073 5.881378 7.143436 7.162991 5.385995 6.196420 2.111281 4.423668 0.000000 4.232695 6.210738 2.138249 3.371566 3.924116 4.586009 5.407403 5.806338 6.168086 2.165023 4.899603 2.724398 4.135548 1.108393 6.885466 7.476913 6.398706 2.655667 5.084789 8.078223 8.348925 3.978474 5.031246 3.614481 5.620403 1.784452 0.000000 5.088200 5.866560 7.350477 4.094647 4.831576 2.791618 4.707277 2.182950 3.437298 5.068396 2.891384 5.113879 4.176184 6.418313 1.093667 3.909484 2.584723 6.427887 4.929565 2.164844 3.432008 6.911035 6.253862 5.889423 5.141481 6.459967 6.946563 0.000000 4.137010 2.447406 7.350330 4.923483 4.035569 4.677885 2.733651 3.445164 2.155053 6.292360 5.915719 7.295729 7.125980 6.952571 3.911375 1.094552 6.299654 8.675735 8.407214 3.443940 2.192332 9.713523 9.593118 4.725098 3.300467 6.464695 7.932900 5.003051 0.000000 5.915340 6.125297 6.960539 4.117752 5.076546 2.704096 4.774444 2.668823 3.831214 4.920665 2.182667 4.670704 3.461501 6.407421 2.490196 4.570452 1.099458 5.915958 3.989175 3.528341 4.446815 6.211527 5.378908 5.940395 4.703658 6.745640 7.019373 2.252137 5.558427 0.000000 6.763713 7.198427 6.735058 4.508332 5.762093 3.352382 5.759030 3.994664 5.170302 4.830336 2.166153 4.109035 2.731420 6.316725 4.096520 6.133696 1.104781 5.057914 2.700594 5.264494 6.174024 5.024827 4.001847 6.434178 5.502541 6.921663 6.766813 3.658194 7.068214 1.775435 0.000000 6.441730 7.310697 7.258548 4.549960 5.797062 3.250769 5.916124 3.641719 5.029884 4.993692 2.201470 4.366900 2.995621 6.488588 3.263954 5.855548 1.107860 5.401491 3.076863 4.435725 5.614568 5.429226 4.414184 6.655704 5.989625 6.925197 6.835789 2.441275 6.907525 1.783830 1.778283 0.000000 5.821163 7.497226 2.929424 4.138382 5.159654 4.957795 6.440944 6.408506 7.048772 2.746621 4.698973 2.189435 3.474444 2.600190 7.386901 8.441909 6.008699 1.093310 3.915356 8.726386 9.201693 2.152646 3.431796 4.955016 6.395458 3.632252 2.037620 7.240304 9.027409 6.834922 6.075172 6.418715 0.000000 7.263877 8.345978 6.580452 4.924499 6.410518 4.145361 6.888062 5.215728 6.496019 4.681393 2.742089 3.470816 2.192925 6.024616 5.374083 7.621781 2.532223 3.915803 1.093347 6.694115 7.711448 3.431599 2.149786 6.962196 6.745974 6.797994 6.121682 4.705611 8.576144 3.599771 2.141415 2.487745 5.008486 0.000000 0.993079 3.272765 5.000607 2.621719 2.038593 3.135885 2.781460 2.957318 2.796053 3.576300 4.404105 4.719842 5.056124 3.956746 3.768546 3.567687 5.515685 5.907641 6.424027 4.370517 4.302113 7.082264 7.302510 2.873122 3.796405 3.284293 4.630856 4.331148 4.020311 5.462729 6.433668 5.879903 6.082547 6.943786 0.000000 2.193895 0.997767 5.400474 3.880994 2.432560 4.488210 1.978540 3.977356 2.800163 4.943714 5.892304 6.275759 6.665185 5.041929 5.014179 3.095308 6.870726 7.453646 8.093811 5.183907 4.378438 8.717430 9.000871 2.683505 2.838940 4.303928 6.007838 5.941370 2.754661 6.521007 7.617603 7.532891 7.493742 8.600217 2.708091 0.000000 6.045733 6.146634 9.154196 5.869189 6.057400 4.733430 5.439596 3.455901 3.918109 7.086961 5.200163 7.409324 6.574972 8.284394 2.172479 3.436721 4.756113 8.782723 7.375040 1.095663 2.181310 9.360351 8.721146 7.135179 5.981140 8.085919 8.938007 2.484673 4.357351 3.993183 5.697762 4.667297 9.515166 7.078406 5.253788 6.202900 0.000000 5.703706 4.868723 9.183877 6.207102 5.785808 5.449282 4.733442 3.953385 3.443130 7.592067 6.373220 8.301693 7.763929 8.530627 3.442252 2.180519 6.266573 9.731941 8.830728 2.182569 1.095607 10.560663 10.150529 6.715071 5.303148 8.122544 9.375334 4.336600 2.535010 5.376608 7.133277 6.544614 10.283451 8.725391 5.162438 4.982194 2.518191 0.000000 7.930065 9.532928 5.254390 5.899575 7.195467 6.223165 8.301595 7.703584 8.632644 4.677630 5.405974 3.459963 3.958343 5.000616 8.408485 10.008876 6.266434 2.164938 3.435085 9.817041 10.548588 1.095415 2.189885 7.170724 8.151678 6.028567 4.444703 7.984152 10.741879 7.284251 6.027123 6.453948 2.480893 4.329527 8.001191 9.616358 10.440027 11.641348 0.000000 8.502271 9.878695 6.713500 6.192236 7.681227 5.912909 8.477754 7.232496 8.408120 5.392048 4.676472 3.949347 3.463449 6.310615 7.596075 9.668233 4.930420 3.433351 2.164140 8.972868 9.924699 2.189667 1.095581 7.963178 8.291881 7.272726 6.039049 6.959137 10.550749 6.004573 4.480184 4.898886 4.331468 2.474255 8.339897 10.067520 9.409644 10.977989 2.518729 0.000000 4.727905 5.750803 0.992455 4.144398 4.091677 5.511832 5.272821 6.570988 6.492821 3.291834 6.046545 4.140952 5.473771 2.032348 7.894407 7.746262 7.501075 4.136869 6.494220 8.953215 8.896903 5.410003 6.477817 3.215356 5.186664 2.386444 2.407546 8.216867 7.925146 7.926664 7.723960 8.208705 3.413095 7.502975 5.490666 5.738246 9.952497 9.864626 5.776309 7.471141 0.000000 C20H18O3 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 0 288.2121999999998 AuxInfo=1/0/N:17,23,22,20,21,19,18,15,16,14,11,13,12,8,9,10,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:41OOOC3CC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s5;s6;s7s8;s4;s6;s10;s11s12;s3s10;s8;s9;s11;s12;s13;s15;s16s20;s18;s19s22;s5;s7;s14;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311944 0.2060261 0.1478135 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= 15225 NPrTT= 78352 LenC2= 13519 LenP2D= 43428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.983297869795 -997.060962446273 -0.077664576478 -997.255809855348 -0.194847409075 -997.287122910535 -0.031313055187 -997.303289412233 -0.016166501698 -997.307220208269 -0.003930796036 -997.307232866425 -0.000012658156 -997.307250745404 -0.000017878979 -997.307253060293 -0.000002314889 -997.307323531440 -0.000070471147 -997.307323763525 -0.000000232085 -997.307323854960 -0.000000091434 -997.307324046610 -0.000000191651 -997.307324067935 -0.000000021324 -997.307324068705 -0.000000000770 -997.307324068833 -0.000000000128 -997.307324068856 -0.000000000023 -997.307324069 17 9.923406789071e+02 -6.081614253072e+03 2.213251202589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285328. IVT= 235064 IEndB= 235064 NGot= 4160749568 MDV= 3529981189 LenX= 3529981189 LenY= 3529909992 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062400. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.00D+03 1.85D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.56D+02 2.59D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.21D-01 6.11D-02. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.13D-04 9.46D-04. 93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.36D-08 1.71D-05. 10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.12D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.63D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.996 -2.035 244.870 -2.071 -2.722 119.612 700.326 -24.989 496.830 -3.155 -9.152 214.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3516.200S Sat May 6 03:02:04 2017 -18.77465 -18.76271 -18.75339 -9.95876 -9.95468 -9.94913 -9.92632 -9.92568 -9.92470 -9.92209 -9.92156 -9.92084 -9.92005 -9.91633 -9.91161 -9.91119 -9.91105 -9.91068 -9.91039 -9.90866 -9.90841 -9.90530 -9.89612 -0.94596 -0.92465 -0.91678 -0.80978 -0.78827 -0.75893 -0.73449 -0.71769 -0.69126 -0.67968 -0.66109 -0.65295 -0.65245 -0.59446 -0.58534 -0.57485 -0.55569 -0.54043 -0.52053 -0.51232 -0.47822 -0.47311 -0.46240 -0.45799 -0.44349 -0.43859 -0.42797 -0.41521 -0.40170 -0.40103 -0.39536 -0.39233 -0.38907 -0.38369 -0.37219 -0.36966 -0.36239 -0.35407 -0.34384 -0.34265 -0.34037 -0.32718 -0.32146 -0.31115 -0.30457 -0.30315 -0.29754 -0.28263 -0.27691 -0.27518 -0.25506 -0.24769 -0.24074 -0.22893 -0.22189 -0.21715 -0.20969 -0.19364 -0.08416 -0.06739 -0.04177 -0.02827 -0.01791 0.02238 0.04040 0.05987 0.07651 0.08305 0.09139 0.09773 0.10080 0.10574 0.11667 0.11994 0.12078 0.12448 0.12684 0.13402 0.13721 0.14169 0.14562 0.15232 0.15617 0.16215 0.17146 0.17211 0.17999 0.18564 0.19285 0.19867 0.20320 0.20926 0.21873 0.22401 0.23133 0.23505 0.23847 0.24718 0.25284 0.25993 0.27045 0.27577 0.27726 0.28186 0.28536 0.29322 0.29647 0.30586 0.31159 0.31807 0.32123 0.33321 0.33939 0.34384 0.34964 0.35770 0.36170 0.36258 0.36770 0.36975 0.37051 0.37507 0.38368 0.38937 0.39135 0.39745 0.40232 0.40519 0.41054 0.41398 0.41793 0.42805 0.42865 0.43626 0.43787 0.44494 0.45507 0.46188 0.46678 0.47866 0.49107 0.49780 0.50532 0.50687 0.53189 0.53847 0.54279 0.54913 0.56581 0.57177 0.57398 0.57839 0.59194 0.61011 0.61591 0.62206 0.62876 0.63983 0.64419 0.64818 0.65606 0.67000 0.68199 0.69264 0.69816 0.71024 0.72211 0.76346 0.78470 0.79028 0.81007 0.82631 0.83941 0.85097 0.86537 0.88244 0.89905 0.90300 0.91533 0.93582 0.95026 0.95675 0.96976 0.97087 0.97979 0.99311 0.99654 1.00348 1.01146 1.01372 1.03696 1.05511 1.06952 1.08930 1.09381 1.11532 1.12224 1.13421 1.15142 1.15559 1.17202 1.18549 1.20225 1.21553 1.22803 1.24862 1.25234 1.27355 1.28121 1.30382 1.32094 1.34811 1.37341 1.38839 1.44218 1.46991 1.48971 1.69343 1.76229 1.78153 22.27781 22.42961 22.48719 22.55984 22.56787 22.57855 22.58784 22.60840 22.62114 22.64060 22.65228 22.66079 22.68397 22.69883 22.71548 22.73091 22.77352 22.79527 22.80094 22.86085 41.48475 41.51595 41.54166 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 41 O O O 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 H H -0.451125 -0.437698 -0.442120 0.157960 -0.451578 0.161924 -0.232202 0.103201 0.165479 0.118907 0.033590 0.269530 0.263954 -0.614866 -0.370664 -0.388577 -0.868707 -0.386917 -0.408908 -0.260798 -0.238419 -0.267783 -0.262933 0.310832 0.264580 0.269803 0.202705 0.262589 0.280805 0.276538 0.238775 0.227234 0.247844 0.252290 0.355479 0.356178 0.229621 0.230939 0.229545 0.228795 0.344199 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 O O O C C C C C C C C C C C C C C C C C C C C -0.095646 -0.081520 -0.097921 0.157960 -0.140745 0.161924 0.032378 0.103201 0.165479 0.118907 0.033590 0.269530 0.263954 -0.142359 -0.108075 -0.107773 -0.126160 -0.139073 -0.156618 -0.031176 -0.007480 -0.038239 -0.034138 0.00000 6.72973841e-01 -7.59558486e-01 9.40725813e-01 3.64996475e+02 -2.03544203e+00 2.44869990e+02 -2.07070140e+00 -2.72158100e+00 1.19612487e+02 -7.9735 -3.0583 -0.0003 0.0002 0.0006 7.7412 34.5237 48.0585 55.2289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3859 48.0534 55.1881 92.7315 98.7155 118.0673 131.1387 169.6324 191.5054 223.7099 231.2019 250.5080 261.9263 283.0841 283.6054 304.5411 306.9662 344.9643 360.5669 366.9102 381.7639 411.8353 439.2772 461.9373 475.5842 491.7686 516.6300 523.5860 542.8174 565.8957 569.3310 582.9472 625.1982 646.6298 668.6842 681.6585 695.0717 729.5056 736.1736 769.2949 773.5018 783.0325 796.6343 822.7379 838.1619 873.9408 888.0760 903.5676 935.8209 941.2276 959.8694 968.0230 983.1747 990.4040 998.0084 1003.6316 1024.9095 1037.2283 1040.3847 1046.4515 1062.7799 1067.0232 1077.7026 1100.8031 1143.0919 1172.4944 1177.0422 1182.6960 1190.0546 1199.7242 1205.5343 1224.1047 1226.1496 1256.1906 1268.5246 1286.2599 1299.8627 1334.4121 1358.4186 1364.9707 1371.0358 1378.2148 1382.9374 1397.7521 1406.9007 1415.3651 1428.0096 1440.2720 1443.6647 1475.1473 1477.5287 1490.9366 1510.3393 1528.3948 1570.1470 1583.8886 1592.3488 1609.9668 1623.0156 2974.5514 2976.1592 3021.5631 3027.0501 3050.6657 3088.2515 3109.1552 3128.5728 3129.8051 3145.1299 3145.9237 3160.0495 3162.9767 3169.3460 3171.9460 3461.4005 3536.7962 3538.9961 5.7138 4.6833 5.3497 4.5143 5.0468 4.4203 3.8821 4.3547 4.1127 3.9323 5.6020 1.4571 4.3734 4.3295 1.1578 4.6747 4.4946 2.6685 1.9781 1.7876 2.4739 4.5984 3.6437 3.8986 4.8120 4.6242 4.3972 3.4670 2.0698 2.1393 3.5481 3.8544 4.4009 4.9188 4.6449 4.6195 3.6998 4.6629 3.5919 1.4440 2.9959 1.8581 3.8083 2.2069 3.9942 2.3356 2.4431 1.7537 4.1591 3.6839 1.4885 1.3861 4.7828 1.3456 1.3189 2.9683 2.7238 2.6358 1.6622 2.1482 2.2439 3.2668 1.9175 2.0833 1.7551 1.0840 1.2339 1.0973 1.3819 1.4155 1.3028 1.6219 1.5416 1.5366 1.6689 2.6699 2.0870 1.6344 3.0665 1.4101 1.3666 2.1275 4.4083 1.2836 1.5852 2.8566 4.6214 2.6263 2.6962 1.6081 1.6997 1.1903 1.8770 1.3112 6.1606 7.6575 7.6816 6.5013 6.2382 1.0424 1.0602 1.0843 1.1022 1.0945 1.0873 1.0960 1.0855 1.0855 1.0903 1.0896 1.0938 1.0938 1.0991 1.0990 1.0645 1.0660 1.0663 0.0040 0.0064 0.0096 0.0229 0.0290 0.0363 0.0393 0.0738 0.0889 0.1159 0.1764 0.0539 0.1768 0.2044 0.0549 0.2554 0.2495 0.1871 0.1515 0.1418 0.2124 0.4595 0.4143 0.4901 0.6412 0.6589 0.6915 0.5600 0.3593 0.4036 0.6776 0.7717 1.0135 1.2118 1.2237 1.2647 1.0532 1.4621 1.1469 0.5035 1.0561 0.6712 1.4240 0.8801 1.6533 1.0510 1.1352 0.8436 2.1460 1.9229 0.8080 0.7653 2.7239 0.7776 0.7740 1.7616 1.6857 1.6707 1.0600 1.3860 1.4933 2.1914 1.3121 1.4873 1.3512 0.8780 1.0072 0.9043 1.1531 1.2004 1.1156 1.4319 1.3656 1.4287 1.5822 2.6026 2.0776 1.7147 3.3339 1.5479 1.5135 2.3809 4.9674 1.4775 1.8487 3.3716 5.5525 3.2098 3.3109 2.0618 2.1862 1.5589 2.5226 1.8047 8.9485 11.3184 11.4757 9.9285 9.6818 5.4341 5.5329 5.8324 5.9503 6.0014 6.1100 6.2421 6.2599 6.2647 6.3542 6.3533 6.4354 6.4476 6.5048 6.5148 7.5142 7.8561 7.8684 0.6796 0.2141 0.6840 1.3889 1.0630 1.0184 0.2007 3.4414 0.9204 4.1643 10.9206 0.7191 3.9223 8.6808 111.9665 3.3494 2.2566 5.0800 15.7248 64.8729 1.9774 2.2126 4.0232 5.8758 1.5016 0.3128 12.4406 9.2710 37.0833 68.6045 1.7652 57.4909 5.1208 3.4780 9.3716 16.3516 6.0595 14.3231 16.8591 89.7275 38.4251 6.0724 11.0440 4.1130 16.6059 31.5341 15.4897 17.3100 27.5435 35.5078 5.6625 5.3134 59.7304 0.2104 0.7977 11.9729 17.6165 26.7519 7.4434 27.9574 9.8911 16.9234 1.5610 11.4075 14.2355 9.5592 28.4671 1.7142 29.3940 15.3799 6.9155 15.0219 23.1487 3.1785 5.7427 1.2717 4.8678 26.6415 19.0119 57.3148 11.6362 25.0330 0.3920 16.6139 4.5405 6.6556 0.7372 4.8339 13.4033 20.0280 3.0610 8.7765 26.6634 9.7918 2.5577 2.2358 1.4131 1.0681 1.5801 28.6629 52.5762 8.3247 18.5913 18.8153 6.3853 10.5165 1.9878 1.9127 14.0360 12.7134 14.0414 26.2610 27.5760 29.8127 20.9448 6.9212 4.0892 8 8 8 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 1 1 -0.04 0.06 -0.08 -0.06 -0.05 -0.07 0.45 -0.06 0.15 -0.04 0.01 -0.03 -0.05 0.00 -0.07 -0.02 0.00 -0.03 -0.06 -0.04 -0.04 -0.02 -0.01 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.00 -0.02 0.01 -0.05 -0.04 0.02 -0.01 -0.02 0.02 -0.04 -0.02 -0.01 0.07 0.01 -0.01 0.04 -0.03 -0.04 0.06 -0.01 0.01 -0.05 -0.04 0.04 0.03 -0.01 0.04 -0.06 0.02 -0.02 0.09 -0.01 -0.03 0.11 -0.03 0.05 0.01 -0.01 0.05 -0.04 -0.06 -0.01 -0.11 -0.07 -0.08 -0.04 -0.12 0.08 -0.19 -0.21 -0.09 0.33 0.04 0.00 0.02 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