Gaussian 09 GINC-KIMIK2027 CBGUSER 000022654 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:23,24,25,9,11,12,18,17,13,19,7,16,8,14,15,20,21,10,22,6,3,4,5,1,2/E:(1,2)(7,8)(16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:44OOOOON2C3C3CC3CC3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s7;s8;s1s12;s2s13s14;s10;s16;s16;s1s2;s3s18;s4s17;s5s20s21;s3;s4;s5;s9;s9;s11;s11;s12;s13;s17;s18;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7167.inp" -scrdir="/scratch/" chk=000022654.chk nprocshared=4 mem=7GB #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 000022654 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25 14 19 15 19 20 23 21 24 22 25 10 11 8 9 12 10 13 11 26 27 16 28 29 14 30 15 31 15 17 18 21 32 20 33 34 35 22 22 36 37 38 39 40 41 42 43 44 1.3612 1.442 1.3616 1.4419 1.3625 1.4263 1.3624 1.4262 1.3635 1.4257 1.294 1.4658 1.4129 1.5008 1.4 1.4906 1.3998 1.5228 1.0957 1.0964 1.4821 1.0972 1.0955 1.3796 1.0845 1.3806 1.0835 1.376 1.391 1.3911 1.3949 1.0873 1.395 1.0873 1.0961 1.0961 1.3949 1.395 1.0946 1.0947 1.0934 1.0945 1.0934 1.0948 1.0946 1.0935 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 14 15 20 21 22 10 8 8 9 7 7 10 7 7 7 11 11 26 6 6 8 6 6 6 9 9 28 7 7 14 8 8 15 1 1 12 2 2 13 10 10 17 16 16 21 16 16 20 1 1 1 2 2 34 3 3 18 4 4 17 5 5 20 3 3 3 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 19 23 24 25 11 9 12 12 10 13 13 11 26 27 26 27 27 8 16 16 9 28 29 28 29 29 14 30 30 15 31 31 12 15 15 13 14 14 17 18 18 21 32 32 20 33 33 2 34 35 34 35 35 18 22 22 17 22 22 20 21 21 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 101.0294 101.0398 117.0221 117.0161 116.9849 118.018 118.3714 120.2941 121.319 116.5135 120.7752 122.7071 108.8042 110.9076 108.8915 109.3706 110.7026 108.1654 122.7515 117.1611 120.0756 111.7296 109.1542 108.5578 111.1837 109.0877 106.9794 117.6878 121.316 120.9941 117.349 122.6327 120.0165 125.8224 112.3261 121.8506 125.7155 112.2807 122.0038 119.7179 119.7274 120.5546 119.7232 120.4282 119.8486 119.7194 120.4032 119.8774 113.3238 108.6747 108.6757 108.6726 108.6772 108.7286 119.4373 120.559 120.0036 119.4499 120.5432 120.0069 120.01 119.9977 119.9923 110.6269 110.4892 108.2609 110.0805 108.6548 108.6656 110.6256 108.2588 110.4934 108.6579 110.0791 108.6631 110.619 108.2387 110.6158 108.6142 110.0651 108.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 19 19 15 15 15 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 11 11 10 10 10 9 9 12 12 8 8 8 12 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 26 26 26 27 27 27 6 6 8 8 7 7 30 30 8 8 31 31 1 1 12 12 10 10 18 18 10 10 17 17 16 16 32 32 16 16 33 33 3 3 18 18 4 4 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 14 14 19 19 19 15 15 19 19 19 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 10 10 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 12 15 2 34 35 13 14 1 34 35 18 22 36 37 38 17 22 39 40 41 20 21 42 43 44 8 16 9 28 29 10 13 10 13 11 26 27 11 26 27 14 30 14 30 6 16 6 16 15 31 15 31 6 28 29 6 28 29 6 28 29 17 18 17 18 1 15 1 15 2 14 2 14 2 13 2 13 21 32 21 32 20 33 20 33 4 22 4 22 3 22 3 22 5 21 5 21 5 20 5 20 179.5699 -0.0911 -0.001 -120.9153 120.9198 179.8 -0.1442 0.0884 121.0039 -120.8316 89.912 -90.0022 60.6386 -61.5215 179.5921 -90.0154 90.0025 -60.797 -179.7523 61.3633 -90.0609 90.0054 -61.1239 179.9901 61.0975 -1.8416 179.4112 40.1646 -83.2182 160.5051 0.3465 -178.9262 -178.2376 2.4897 35.0731 155.4147 -85.6732 -146.3581 -26.0164 92.8957 -1.6686 178.857 179.7898 0.3154 -19.8356 158.8762 159.4218 -21.8663 -1.726 178.7652 179.0474 -0.4614 -55.0461 67.1801 -175.076 -176.3328 -54.1065 63.6373 64.5794 -173.1943 -55.4505 -91.2168 88.8081 90.0008 -89.9743 -179.442 0.1889 0.0342 179.665 -179.7025 0.2366 -0.1802 179.7589 0.1623 -179.7843 -179.5142 0.5393 -179.9713 0.1122 0.0036 -179.9129 179.9806 -0.0408 0.0057 179.9843 -179.9995 -0.0173 -0.0825 179.8998 -179.9161 -0.0014 0.1053 -179.98 -0.0322 179.9015 -179.946 -0.0123 -0.0626 -179.9963 179.9553 0.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14939 LenP2D= 46506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.63D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00265 0.00349 0.00464 0.00673 0.01001 0.01227 0.01337 0.01341 0.01457 0.01731 0.01776 0.01960 0.02001 0.02154 0.02166 0.02176 0.02179 0.02192 0.02214 0.02225 0.02240 0.02321 0.02324 0.02410 0.02632 0.02724 0.02886 0.03473 0.04133 0.04792 0.05698 0.06305 0.07264 0.08670 0.08834 0.09143 0.09991 0.10153 0.10244 0.10622 0.10760 0.10783 0.11461 0.11610 0.11823 0.12388 0.13468 0.14559 0.15530 0.15842 0.15901 0.15923 0.15977 0.15989 0.15999 0.16003 0.16041 0.16057 0.16193 0.18968 0.19671 0.20334 0.22000 0.22788 0.23168 0.23321 0.23867 0.24088 0.24719 0.24752 0.24862 0.24913 0.24960 0.25138 0.25904 0.26415 0.28638 0.29468 0.31413 0.32471 0.33549 0.33896 0.34009 0.34054 0.34093 0.34134 0.34172 0.34218 0.34257 0.34279 0.34311 0.34369 0.34396 0.34423 0.34436 0.34590 0.34981 0.35098 0.35192 0.35441 0.35752 0.35826 0.36460 0.37694 0.38089 0.39723 0.41636 0.41775 0.42707 0.43120 0.43315 0.44480 0.45662 0.46522 0.47145 0.47349 0.47906 0.48338 0.49284 0.49509 0.50384 0.52327 0.53850 0.56567 0.65923 RFO step: Lambda=-4.30218448D-07. 1 2 3 0.00085714 0.00000119 0.00000000 0.00006103 0.00006103 0.00006103 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 R45 R46 R47 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 A76 A77 A78 A79 A80 A81 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 2.67348 2.81772 2.68611 2.80564 2.66099 2.79591 2.67526 2.79846 2.67443 2.80712 2.49738 2.81043 2.70419 2.87193 2.68069 2.83265 2.70205 2.91848 2.08784 2.09806 2.83309 2.10244 2.08581 2.64071 2.06615 2.63131 2.06298 2.66601 2.67913 2.67961 2.65625 2.06506 2.67017 2.06644 2.08066 2.08996 2.68847 2.69452 2.08340 2.09294 2.08008 2.08788 2.08006 2.09146 2.08716 2.08018 2.08878 1.83437 1.83498 2.03788 2.00404 1.98253 2.04680 2.04375 2.11207 2.12728 2.05373 2.09997 2.12787 1.90072 1.94000 1.91993 1.93400 1.89622 1.87246 2.14010 2.03430 2.10870 1.96471 1.89348 1.87641 1.91824 1.93544 1.87255 2.04974 2.11664 2.11677 2.04966 2.11616 2.11720 2.22715 1.93020 2.12488 2.22865 1.92469 2.12937 2.08008 2.12341 2.07897 2.10031 2.09276 2.09000 2.10908 2.12096 2.05197 1.87764 1.90018 1.89765 1.90483 1.90646 1.97465 2.04084 2.14412 2.09453 2.06536 2.10780 2.10780 2.09076 2.11811 2.07431 1.93564 1.92067 1.83329 1.92372 1.93288 1.91583 1.93730 1.83893 1.92046 1.92916 1.91959 1.91701 1.92610 1.84066 1.91773 1.93043 1.92468 1.92270 -3.07263 0.11552 -0.19177 -2.25386 1.87090 3.04651 -0.12805 0.19610 2.25518 -1.86087 2.23978 -0.99416 1.02498 -1.10822 3.11390 -2.07288 1.13982 -1.02532 -3.11404 1.10364 -1.93996 1.20260 -1.03934 -3.12464 1.08676 0.03886 -3.11613 0.64560 -1.48118 2.78219 -0.00930 -3.09098 3.11873 0.03705 0.63866 2.77416 -1.43770 -2.48924 -0.35374 1.71758 -0.01166 3.13950 3.11571 -0.01632 -0.38314 2.77241 2.69751 -0.43012 -0.03297 3.08886 -3.11205 0.00979 -0.96349 1.14919 -3.06647 -3.10261 -0.98993 1.07759 1.12762 -3.04288 -0.97536 -0.56500 2.53513 2.56345 -0.61961 -3.10705 -0.01670 0.02498 3.11533 3.11022 0.00509 -0.01160 -3.11673 0.00780 3.11864 -3.09042 0.02041 3.09416 -0.03116 -0.00704 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0.00007 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00012 0.00000 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00007 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00006 -0.00014 -0.00011 -0.00012 -0.00012 -0.00013 0.00016 0.00013 0.00015 -0.00027 -0.00036 0.00036 0.00035 0.00034 -0.00027 -0.00015 -0.00019 -0.00023 -0.00022 -0.00020 -0.00029 0.00009 0.00009 0.00008 -0.00011 0.00020 0.00017 0.00024 0.00018 0.00004 0.00002 0.00004 0.00003 0.00004 0.00006 0.00008 0.00003 0.00005 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00032 0.00001 -0.00031 0.00000 -0.00001 -0.00001 -0.00002 -0.00014 -0.00017 -0.00014 -0.00015 -0.00018 -0.00016 -0.00016 -0.00020 -0.00017 0.00020 0.00015 0.00050 0.00045 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00004 -0.00003 0.00004 0.00004 0.00006 0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00005 -0.00001 -0.00001 -0.00007 0.00007 -0.00004 0.00010 -0.00002 -0.00012 -0.00003 -0.00006 0.00002 0.00005 0.00013 -0.00004 0.00004 -0.00004 -0.00012 0.00008 0.00000 0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00025 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00000 0.00005 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00015 0.00004 -0.00001 0.00002 0.00004 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00152 0.00198 -0.00325 -0.00321 -0.00329 -0.00162 -0.00212 0.00330 0.00327 0.00338 0.00005 0.00004 0.00009 0.00008 0.00008 -0.00014 -0.00013 -0.00005 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 0.00006 0.00006 0.00008 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00009 -0.00012 -0.00008 -0.00011 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00008 0.00005 0.00009 0.00007 0.00041 -0.00010 0.00041 -0.00010 -0.00050 0.00006 -0.00047 0.00009 0.00008 -0.00038 0.00051 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00005 -0.00004 0.00004 0.00002 0.00005 0.00004 2.67352 2.81771 2.68616 2.80559 2.66100 2.79591 2.67525 2.79846 2.67445 2.80711 2.49738 2.81043 2.70420 2.87193 2.68069 2.83265 2.70206 2.91848 2.08784 2.09806 2.83308 2.10244 2.08581 2.64070 2.06615 2.63130 2.06298 2.66603 2.67913 2.67961 2.65625 2.06506 2.67016 2.06644 2.08058 2.09004 2.68847 2.69453 2.08340 2.09294 2.08008 2.08788 2.08006 2.09146 2.08715 2.08018 2.08878 1.83413 1.83473 2.03786 2.00406 1.98252 2.04680 2.04376 2.11208 2.12727 2.05373 2.09997 2.12787 1.90072 1.93999 1.91994 1.93400 1.89622 1.87246 2.14010 2.03429 2.10871 1.96471 1.89348 1.87641 1.91823 1.93543 1.87255 2.04973 2.11663 2.11678 2.04965 2.11616 2.11721 2.22720 1.93014 2.12488 2.22871 1.92461 2.12938 2.08007 2.12341 2.07897 2.10031 2.09277 2.09000 2.10908 2.12096 2.05197 1.87749 1.90022 1.89764 1.90485 1.90651 1.97470 2.04084 2.14412 2.09453 2.06534 2.10782 2.10779 2.09075 2.11812 2.07432 1.93563 1.92068 1.83329 1.92372 1.93287 1.91583 1.93730 1.83893 1.92046 1.92917 1.91959 1.91701 1.92609 1.84066 1.91774 1.93042 1.92468 1.92269 -3.07111 0.11750 -0.19502 -2.25707 1.86760 3.04489 -0.13017 0.19940 2.25846 -1.85749 2.23983 -0.99412 1.02507 -1.10814 3.11398 -2.07303 1.13969 -1.02536 -3.11409 1.10359 -1.93992 1.20262 -1.03935 -3.12464 1.08676 0.03886 -3.11612 0.64560 -1.48117 2.78219 -0.00929 -3.09096 3.11875 0.03709 0.63865 2.77414 -1.43772 -2.48927 -0.35378 1.71755 -0.01160 3.13956 3.11579 -0.01624 -0.38315 2.77239 2.69750 -0.43015 -0.03307 3.08874 -3.11213 0.00967 -0.96349 1.14919 -3.06647 -3.10260 -0.98991 1.07761 1.12764 -3.04286 -0.97534 -0.56492 2.53518 2.56354 -0.61954 -3.10664 -0.01681 0.02539 3.11522 3.10972 0.00515 -0.01207 -3.11664 0.00788 3.11825 -3.08991 0.02046 3.09414 -0.03119 -0.00704 -3.13236 -3.07289 0.01559 0.02725 3.11572 -3.10607 -0.03560 0.01928 3.08975 3.04715 -0.00485 -0.04337 -3.09537 0.05895 -3.08357 3.10545 -0.03707 -0.01634 3.12619 -3.08507 0.05746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.007525 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.194009e-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 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25 14 19 15 19 20 23 21 24 22 25 10 11 8 9 12 10 13 11 26 27 16 28 29 14 30 15 31 15 17 18 21 32 20 33 34 35 22 22 36 37 38 39 40 41 42 43 44 1.4147 1.4911 1.4214 1.4847 1.4081 1.4795 1.4157 1.4809 1.4152 1.4855 1.3216 1.4872 1.431 1.5198 1.4186 1.499 1.4299 1.5444 1.1048 1.1102 1.4992 1.1126 1.1038 1.3974 1.0934 1.3924 1.0917 1.4108 1.4177 1.418 1.4056 1.0928 1.413 1.0935 1.101 1.106 1.4227 1.4259 1.1025 1.1075 1.1007 1.1049 1.1007 1.1068 1.1045 1.1008 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 14 15 20 21 22 10 8 8 9 7 7 10 7 7 7 11 11 26 6 6 8 6 6 6 9 9 28 7 7 14 8 8 15 1 1 12 2 2 13 10 10 17 16 16 21 16 16 20 1 1 1 2 2 34 3 3 18 4 4 17 5 5 20 3 3 3 36 36 37 4 4 4 39 39 40 5 5 5 42 42 43 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 19 23 24 25 11 9 12 12 10 13 13 11 26 27 26 27 27 8 16 16 9 28 29 28 29 29 14 30 30 15 31 31 12 15 15 13 14 14 17 18 18 21 32 32 20 33 33 2 34 35 34 35 35 18 22 22 17 22 22 20 21 21 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 105.1018 105.1365 116.7618 114.8229 113.5907 117.2728 117.0984 121.0128 121.8841 117.6701 120.3194 121.9179 108.9033 111.154 110.0036 110.8101 108.6455 107.2838 122.6187 116.5569 120.8199 112.5697 108.4884 107.5102 109.9069 110.8923 107.2891 117.4414 121.2743 121.282 117.4367 121.247 121.3064 127.6065 110.5926 121.7468 127.6924 110.2764 122.0039 119.1795 121.6624 119.1161 120.3387 119.9065 119.7482 120.8417 121.5223 117.5693 107.5808 108.8721 108.7273 109.139 109.2323 113.1391 116.9315 122.8493 120.0078 118.3361 120.7683 120.768 119.7918 121.3588 118.8494 110.9039 110.0466 105.0398 110.2211 110.7457 109.769 110.9992 105.3629 110.0344 110.5329 109.9845 109.8369 110.3573 105.4619 109.8778 110.6052 110.276 110.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 19 19 15 15 15 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 11 11 10 10 10 9 9 12 12 8 8 8 12 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 26 26 26 27 27 27 6 6 8 8 7 7 30 30 8 8 31 31 1 1 12 12 10 10 18 18 10 10 17 17 16 16 32 32 16 16 33 33 3 3 18 18 4 4 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 14 14 19 19 19 15 15 19 19 19 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 10 10 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 12 15 2 34 35 13 14 1 34 35 18 22 36 37 38 17 22 39 40 41 20 21 42 43 44 8 16 9 28 29 10 13 10 13 11 26 27 11 26 27 14 30 14 30 6 16 6 16 15 31 15 31 6 28 29 6 28 29 6 28 29 17 18 17 18 1 15 1 15 2 14 2 14 2 13 2 13 21 32 21 32 20 33 20 33 4 22 4 22 3 22 3 22 5 21 5 21 5 20 5 -176.0486 6.6187 -10.9874 -129.1368 107.1944 174.552 -7.3366 11.2356 129.2125 -106.6198 128.3298 -56.9611 58.7271 -63.4966 178.4135 -118.7676 65.3067 -58.7463 -178.4213 63.2341 -111.1514 68.9039 -59.55 -179.0288 62.2667 2.2266 -178.5412 36.99 -84.8654 159.4076 -0.5329 -177.0999 178.6899 2.1228 36.5923 158.9476 -82.3741 -142.6232 -20.2679 98.4104 -0.668 179.88 178.5171 -0.9349 -21.9525 158.8473 154.5562 -24.6441 -1.8892 176.9787 -178.3071 0.5608 -55.2041 65.8437 -175.6958 -177.7667 -56.7188 61.7416 64.608 -174.3442 -55.8838 -32.3721 145.2523 146.8748 -35.5008 -178.0206 -0.957 1.4314 178.495 178.2027 0.2919 -0.6644 -178.5753 0.4469 178.6847 -177.0683 1.1694 177.2824 -1.7851 -0.4032 -179.4706 -176.0649 0.8914 1.561 178.5173 -177.9642 -2.0384 1.1047 177.0305 174.5884 -0.2791 -2.4848 -177.3523 3.3799 -176.6741 177.9321 -2.1219 -0.9384 179.1165 -176.7647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 322.20699999999977 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0.25969 0.51977 0.24368 0.51609 0.21482 0.51436 0.20776 0.51531 0.21183 0.51519 0.21884 0.51970 0.24179 0.51966 0.24194 0.51739 0.24936 0.51926 0.26694 0.51742 0.25070 0.51735 0.24873 0.51735 0.24996 0.51936 0.26888 0.51734 0.24984 0.51796 0.25686 0.51740 0.24977 3.0718 2.7768 0.9409 4.2464 -133.6755 -138.0780 -139.6867 -5.2939 -1.7769 -1.6136 3.4712 -0.9313 -2.5399 -5.2939 -1.7769 -1.6136 -4.2006 23.5142 19.7545 62.0173 15.8386 -3.1599 2.3185 22.6966 -4.2116 6.5585 -8648.1586 -2408.8019 -1428.6154 173.2167 -9.9110 59.6824 -14.5354 -69.6887 14.8759 -1661.2657 -1781.7760 -630.5320 12.5307 54.6291 -49.7301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,24,25,9,11,12,18,17,13,19,7,16,8,14,15,20,21,10,22,6,3,4,5,1,2/E:(1,2)(7,8)(16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:44OOOOON2C3C3CC3CC3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s7;s8;s1s12;s2s13s14;s10;s16;s16;s1s2;s3s18;s4s17;s5s20s21;s3;s4;s5;s9;s9;s11;s11;s12;s13;s17;s18;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401021 0.000000 8.034371 6.394635 0.000000 10.131288 8.658657 4.953546 0.000000 10.091413 8.342813 2.890890 2.886669 0.000000 6.500538 6.192528 5.980467 5.094220 6.421758 0.000000 3.762383 4.199799 6.551128 7.435049 8.019344 2.915312 0.000000 4.200401 3.775903 5.340363 6.221868 6.698121 2.475706 1.430998 0.000000 5.084623 5.718572 7.267102 7.542665 8.451307 2.521917 1.519759 2.517683 0.000000 5.698740 5.078283 4.946852 4.936162 5.762696 1.321559 2.507367 1.498973 2.819514 0.000000 6.139923 6.367047 7.248449 6.524799 7.895727 1.487218 2.493113 2.812132 1.544394 2.399912 0.000000 2.523304 3.649268 7.332612 8.689580 9.076774 4.320978 1.418557 2.480291 2.568937 3.825658 3.748636 0.000000 3.643905 2.525790 5.006597 6.498612 6.593015 3.735900 2.481558 1.429865 3.845005 2.560821 4.181103 2.884121 0.000000 1.414746 2.323939 7.047390 8.848588 8.956914 5.095328 2.406674 2.799899 3.822670 4.297168 4.811616 1.397401 2.451812 0.000000 2.322895 1.421429 5.974007 7.872354 7.823513 4.859523 2.794144 2.412080 4.311918 3.806798 4.977711 2.453094 1.392428 1.410790 0.000000 6.600366 5.489060 3.717165 3.728519 4.266185 2.401197 3.860259 2.607158 4.264624 1.499205 3.773141 5.064607 3.070659 5.266373 4.448351 0.000000 7.851336 6.640359 4.236659 2.422592 3.759853 2.862407 5.013482 3.822356 5.196594 2.515975 4.327223 6.278830 4.277968 6.519986 5.669581 1.417735 0.000000 6.543028 5.203442 2.404527 4.232831 3.745991 3.637635 4.382118 3.106975 5.028931 2.547564 4.889516 5.369913 3.126375 5.328938 4.369534 1.417987 2.444798 0.000000 1.491072 1.484679 7.613027 10.045214 9.726997 7.102112 4.657852 4.663044 6.118278 6.102183 7.013777 3.678571 3.672884 2.307378 2.307996 6.712114 7.930195 6.444230 0.000000 7.748861 6.169553 1.408135 3.756292 2.455138 4.798999 5.794837 4.501479 6.400831 3.843175 6.155721 6.754216 4.360798 6.613819 5.546108 2.462032 2.832536 1.412993 7.473255 0.000000 8.869981 7.407264 3.764550 1.415685 2.477167 4.233308 6.277564 5.010985 6.528211 3.811731 5.711674 7.488303 5.234122 7.595289 6.605763 2.449271 1.405625 2.817828 8.774165 2.452500 0.000000 8.853373 7.233344 2.486000 2.470344 1.415248 5.047170 6.626172 5.309236 7.057632 4.348940 6.511239 7.715674 5.297894 7.663003 6.583238 2.851500 2.461609 2.455866 8.602140 1.422680 1.425880 0.000000 8.706854 6.788865 1.479531 5.436029 2.982531 7.170508 7.663800 6.383145 8.512976 6.083869 8.456677 8.338031 5.792158 7.856699 6.648148 4.804002 5.144136 3.572663 8.052946 2.459283 4.442817 3.090628 0.000000 10.717760 9.012902 5.455390 1.480879 3.088936 6.240852 8.377319 7.079399 8.651316 5.949324 7.638972 9.536500 7.109827 9.524058 8.419673 4.713073 3.500328 5.064615 10.461113 4.411602 2.440782 3.096281 5.549988 0.000000 11.163671 9.578052 3.818790 3.138077 1.485461 6.896640 8.773336 7.553565 8.985994 6.456748 8.365144 9.925478 7.665121 9.964524 8.936819 5.026235 4.384528 4.641959 10.918122 3.459820 3.116837 2.427386 4.108916 3.588337 0.000000 5.152022 6.190231 8.337762 8.554215 9.549794 3.475010 2.177662 3.426526 1.104836 3.874030 2.195045 2.702021 4.629617 4.075646 4.846819 5.343861 6.231485 6.113380 6.366927 7.494687 7.585896 8.152810 9.570003 9.647866 10.078432 0.000000 5.603681 6.216462 7.011340 7.598220 8.303851 2.802736 2.167186 2.977945 1.110245 3.083636 2.171218 3.150112 4.301571 4.362091 4.818956 4.339031 5.313979 4.938061 6.604540 6.249504 6.549904 6.959789 8.352187 8.808986 8.709738 1.783868 0.000000 6.045591 6.272257 7.817994 6.787625 8.345492 2.121090 2.786671 3.085911 2.189302 2.872671 1.112564 3.838610 4.264510 4.797892 4.963264 4.226349 4.658883 5.415341 6.907336 6.671595 6.061726 6.958149 8.913224 7.755800 8.920153 2.517501 3.095352 0.000000 7.114496 7.454418 7.922236 6.835132 8.382588 2.101881 3.463267 3.863078 2.195276 3.268453 1.103762 4.654905 5.256214 5.815349 6.055963 4.482569 4.839408 5.629809 8.057572 6.811126 6.169154 7.048397 9.187419 8.039273 8.678511 2.559861 2.492158 1.784937 0.000000 2.834705 4.498194 8.314302 9.621607 10.081101 4.987787 2.195014 3.476604 2.811582 4.701712 4.142005 1.093358 3.977356 2.175971 3.447305 6.018767 7.201398 6.364254 4.221270 7.756648 8.449504 8.713474 9.360543 10.520353 10.868565 2.517534 3.334678 4.217824 4.882339 0.000000 4.492083 2.835313 4.334226 5.835994 5.768773 4.068872 3.477083 2.203569 4.718961 2.809215 4.809310 3.975420 1.091683 3.444158 2.170334 2.777806 3.835684 2.653866 4.213214 3.669952 4.580757 4.545388 4.949548 6.295362 6.950910 5.580429 5.119840 4.875090 5.852688 5.068492 0.000000 8.169412 7.135335 5.328535 2.636695 4.639338 2.598660 5.121157 4.096962 5.090781 2.717911 3.952556 6.436002 4.735823 6.816793 6.092580 2.179229 1.092783 3.437269 8.373509 3.925158 2.166632 3.448300 6.217468 3.711354 5.120371 6.037387 5.321861 4.152112 4.337311 7.282856 4.427424 0.000000 5.793673 4.569422 2.573272 5.325571 4.602478 3.987880 3.990996 2.857796 4.809253 2.797931 5.010532 4.783984 2.729828 4.653194 3.760242 2.197237 3.448379 1.093514 5.692808 2.150013 3.910665 3.429775 3.758976 6.130276 5.489846 5.846241 4.655380 5.578524 5.813518 5.760068 2.472364 4.359608 0.000000 2.120765 2.118599 8.462393 10.673659 10.448097 7.829151 5.442656 5.455130 6.877127 6.871185 7.687811 4.428378 4.432220 3.107614 3.111852 7.487615 8.621627 7.293988 1.101040 8.286690 9.461466 9.343836 8.791554 10.985918 11.695526 7.043087 7.467727 7.442419 8.738093 4.881256 4.885372 9.004279 6.620514 0.000000 2.122582 2.123479 7.558508 10.500096 9.899763 7.688984 5.221499 5.220403 6.656483 6.632861 7.661694 4.244471 4.234256 2.951889 2.953269 7.137545 8.419142 6.672250 1.105960 7.616659 9.175393 8.846105 7.963643 10.935876 11.068090 6.936731 6.986325 7.683436 8.679418 4.726518 4.714825 8.963709 5.804696 1.841865 0.000000 9.614632 7.655620 2.137403 4.948910 2.270163 7.503266 8.346047 7.015844 9.099345 6.523113 8.874478 9.126035 6.510342 8.705804 7.472697 5.122228 5.160764 4.071647 8.979084 2.753536 4.198985 2.843765 1.102487 4.900017 3.381901 10.179543 8.951152 9.309401 9.543161 10.161555 5.609623 6.187880 4.496032 9.679706 8.957783 0.000000 8.113585 6.037097 2.130502 5.666810 3.566633 7.143377 7.408667 6.097420 8.403635 5.971201 8.367952 7.974600 5.299614 7.349792 6.058483 4.786819 5.197550 3.623831 7.339005 2.777051 4.640187 3.462870 1.107536 5.636809 4.883129 9.424957 8.374320 8.705671 9.191844 9.026225 4.375561 6.231235 3.745326 7.992112 7.296277 1.812789 0.000000 9.069143 7.215602 2.060539 6.442366 3.841554 7.982909 8.264094 7.067992 9.135404 6.878279 9.216037 8.841279 6.447142 8.315737 7.165262 5.676992 6.124943 4.352366 8.366888 3.337540 5.453210 4.066719 1.100733 6.581690 4.754714 10.172495 8.892626 9.729965 9.939737 9.824653 5.686196 7.211059 4.330502 9.132774 8.133273 1.812958 1.806355 0.000000 10.878461 9.035865 4.951314 2.141582 2.409272 6.838070 8.763381 7.407035 9.154470 6.376341 8.278380 9.861575 7.289208 9.738448 8.556912 5.009135 3.990338 5.050569 10.501121 4.137760 2.728765 2.837011 4.818856 1.104860 3.061239 10.190111 9.250367 8.457583 8.740412 10.881417 6.390895 4.445866 6.060953 11.044031 10.884537 4.042421 4.958742 5.802459 0.000000 11.717127 10.059729 6.443387 2.065982 3.884167 6.929570 9.247221 8.000087 9.405230 6.796334 8.288560 10.448766 8.115261 10.502588 9.436162 5.631255 4.324022 6.072495 11.501318 5.421149 3.332540 4.054469 6.527412 1.100720 4.052848 10.373062 9.558344 8.382670 8.580757 11.402921 7.336528 4.342553 7.152369 12.009262 12.002195 5.795868 6.668922 7.524105 1.812570 0.000000 10.191102 8.450339 5.729322 2.130931 3.758236 6.068310 8.040599 6.736409 8.411916 5.728021 7.388530 9.129389 6.666491 9.047362 7.921691 4.621224 3.481820 5.080468 9.902059 4.626244 2.748207 3.508232 5.775368 1.106751 4.520675 9.364569 8.703425 7.359535 7.877929 10.122839 5.832749 3.590463 6.105383 10.340817 10.452230 5.247365 5.650023 6.853006 1.811474 1.806453 0.000000 11.408675 9.911242 4.592849 2.471975 2.137274 6.589367 8.761774 7.580961 8.833564 6.341437 8.048091 9.998189 7.836424 10.146988 9.170795 4.984941 4.090813 4.913978 11.261385 3.936981 2.853713 2.706944 5.007883 3.088725 1.104475 9.900592 8.598391 8.566546 8.265576 10.913917 7.169094 4.625671 5.865425 12.017224 11.502909 4.312425 5.673762 5.746351 2.863767 3.359079 4.111448 0.000000 12.053222 10.363011 4.439640 3.923001 2.071277 7.980509 9.809714 8.561945 10.068064 7.509316 9.453709 10.927414 8.579961 10.897389 9.817610 6.055376 5.402151 5.590094 11.719042 4.310588 4.073678 3.325638 4.414489 4.040257 1.100786 11.163356 9.791924 9.986358 9.773654 11.887672 7.804995 6.120755 6.392832 12.472649 11.831048 3.514119 5.216586 4.934043 3.319295 4.359145 5.005311 1.813101 0.000000 10.976529 9.536376 3.555456 3.815636 2.131883 6.778666 8.534213 7.405393 8.689288 6.344854 8.199124 9.673759 7.601098 9.774892 8.836200 4.991007 4.578603 4.482742 10.799698 3.380249 3.522513 2.720569 4.109696 4.523952 1.105336 9.777297 8.287679 8.870860 8.472687 10.569814 6.992292 5.367481 5.199119 11.649401 10.875179 3.593245 5.017500 4.593798 4.081185 5.027048 5.403889 1.813219 1.808943 0.000000 0.3644308 0.1176543 0.0979463 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= 278 278 279 279 279 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14705 LenP2D= 45652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.26D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 277 277 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.37297351702 -1164.45377448553 -0.080800968514 -1164.61980153209 -0.166027046558 -1164.64127931428 -0.021477782186 -1164.68121979876 -0.039940484486 -1164.68352969889 -0.002309900124 -1164.68371480091 -0.000185102024 -1164.68379891195 -0.000084111036 -1164.68380532507 -0.000006413127 -1164.68375516098 0.000050164096 -1164.68375512445 0.000000036528 -1164.68375565584 -0.000000531390 -1164.68375582058 -0.000000164740 -1164.68375584666 -0.000000026075 -1164.68375584885 -0.000000002191 -1164.68375584893 -0.000000000085 -1164.68375584899 -0.000000000055 -1164.68375584901 -0.000000000017 -1164.68375585 18 1.161349845932e+03 -7.059663802668e+03 2.564274321535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20852616e+00 1.09247890e+00 3.70166082e-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 42 43 44 8 8 8 8 8 7 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 1 0.018124346 0.008082456 0.003957873 -0.000490211 0.022698789 -0.000884096 -0.025992501 -0.024536882 0.017349859 -0.025945319 -0.011321107 -0.027730796 -0.010041425 0.037661050 0.011025079 -0.012128036 -0.020649761 -0.009950904 0.006987617 -0.002278671 0.002605354 -0.011031993 -0.012567487 -0.004188133 0.006455519 0.001793071 -0.004653981 0.008037514 0.010290895 0.003922623 -0.000508966 -0.009605925 0.007774365 0.004230379 -0.008760411 0.000523409 -0.005993693 0.008402739 0.000549799 -0.000037118 -0.042210761 0.001624868 -0.039871368 -0.024511791 -0.009077243 0.010386391 -0.003050841 -0.002029580 0.004665042 0.003483393 -0.008052850 0.005123409 -0.001774200 0.008412248 0.036064647 0.065916139 0.006477067 0.018182418 -0.002945788 -0.005772707 0.017130243 -0.005364501 0.003608699 -0.002138492 -0.005505024 -0.001899874 0.000618810 0.012302667 0.009589697 0.000342213 0.015434233 -0.001441735 -0.014488645 -0.011104366 -0.003259198 0.006121613 -0.002275673 0.001681211 -0.003334689 -0.005684864 0.006252435 0.003316873 0.003241322 -0.007410198 -0.003098725 -0.006036670 -0.001868169 0.005419282 -0.002928120 0.001128107 -0.006695328 0.001429448 -0.000824004 0.000725865 0.000122791 -0.005426844 0.000851428 -0.002304571 0.004563034 0.002971843 0.002011296 -0.006151451 -0.000080270 0.002331417 0.006712459 -0.001380216 0.008627859 -0.002669124 0.009460730 0.002853544 0.002242803 -0.003471091 -0.003286341 0.003311392 -0.001353402 0.005937425 0.006904169 -0.003402902 -0.000981388 -0.004539397 0.009539181 0.003746368 -0.000535680 -0.000295288 -0.004056811 -0.007947722 -0.002685669 0.005138049 0.001522569 -0.000290016 -0.007762998 0.004574568 0.065916139 0.012349535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.72758900461 -1164.72759631316 -0.000007308551 -1164.72759630724 0.000000005915 -1164.72759635288 -0.000000045638 -1164.72759640056 -0.000000047678 -1164.72759640431 -0.000000003753 -1164.72759640450 -0.000000000183 -1164.72759640454 -0.000000000045 -1164.72759640453 0.000000000009 -1164.72759640 9 1.159277016613e+03 -6.975594385436e+03 2.523805521903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.818617 -18.815034 -18.784726 -18.777553 -18.776311 -13.984894 -10.023024 -9.977989 -9.974048 -9.961131 -9.959822 -9.958617 -9.946551 -9.940484 -9.937554 -9.933194 -9.926346 -9.922620 -9.920152 -9.919839 -9.919752 -9.915592 -9.905984 -9.901987 -9.897050 -1.034430 -0.967174 -0.950910 -0.949353 -0.938992 -0.848988 -0.792961 -0.774241 -0.722916 -0.707956 -0.687932 -0.682919 -0.668213 -0.642086 -0.632961 -0.614186 -0.611959 -0.581726 -0.575901 -0.563872 -0.537396 -0.531953 -0.500111 -0.476800 -0.468983 -0.467710 -0.458917 -0.450059 -0.448818 -0.434193 -0.421803 -0.416575 -0.413996 -0.409112 -0.406244 -0.399420 -0.394087 -0.388734 -0.386527 -0.379342 -0.377767 -0.370297 -0.364676 -0.353353 -0.346718 -0.336993 -0.333677 -0.332166 -0.328494 -0.327569 -0.315666 -0.304025 -0.302300 -0.298975 -0.295515 -0.278699 -0.254160 -0.248663 -0.232344 -0.224583 -0.218387 -0.199499 -0.195595 -0.189280 -0.183702 -0.079098 -0.047614 -0.034709 -0.028332 0.012541 0.021717 0.029768 0.045961 0.055872 0.062003 0.066690 0.084546 0.093337 0.099869 0.104733 0.110330 0.114703 0.118876 0.123745 0.128234 0.133249 0.138319 0.146885 0.151003 0.154931 0.160515 0.167613 0.170845 0.173111 0.173868 0.175705 0.180249 0.181301 0.183213 0.185736 0.189840 0.198104 0.204314 0.208741 0.211506 0.216821 0.226143 0.228693 0.231015 0.238131 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13242 0.85924 0.95470 0.91047 1.13073 1.00889 1.26397 0.36291 0.21619 0.42157 1.13242 0.85925 0.95391 0.91083 1.04973 1.09529 1.25986 0.25411 0.33660 0.41244 1.13233 0.85942 0.94208 0.90799 1.31075 1.06104 1.05585 0.43982 0.28178 0.29922 1.13234 0.85941 0.94086 0.91773 1.17476 1.07468 1.17495 0.34805 0.32048 0.35913 1.13232 0.85943 0.93742 0.92202 0.96600 1.11186 1.35003 0.18602 0.37580 0.46779 1.15985 0.83020 0.88780 0.78179 1.05384 0.91436 0.91344 0.17008 0.12144 0.20278 1.17438 0.81385 0.75093 0.42262 0.89820 0.89263 0.78747 -0.20653 -0.10232 0.14730 1.17431 0.81381 0.74231 0.50266 0.89908 0.89574 0.81786 -0.07885 -0.16393 0.20401 1.17423 0.81418 0.72010 0.67801 0.91884 0.87909 0.88930 0.23436 0.13837 0.14291 1.17442 0.81373 0.76401 0.46020 0.90919 0.83707 0.81145 0.01684 0.12708 0.15578 1.17432 0.81422 0.73353 0.65234 0.81240 0.93016 0.89518 0.11550 0.23291 0.13073 1.17429 0.81404 0.74263 0.57443 0.93157 0.89330 0.82099 0.19186 0.19055 0.23953 1.17430 0.81397 0.74516 0.57680 0.91872 0.91821 0.80302 0.15546 0.15193 0.23517 1.17439 0.81390 0.77226 0.32594 0.78782 0.93588 0.83682 0.03672 -0.03902 0.17047 1.17436 0.81390 0.76778 0.33843 0.95939 0.75115 0.85802 -0.04281 0.02537 0.18858 1.17434 0.81383 0.75137 0.44904 0.89354 0.80510 0.90757 -0.10412 0.17602 -0.31369 1.17433 0.81392 0.74703 0.59768 0.88654 0.80211 0.94109 0.17712 0.20508 0.23997 1.17432 0.81390 0.74588 0.59508 0.90630 0.80543 0.92154 0.18760 0.23618 0.16437 1.17462 0.81398 0.77734 0.62068 0.73720 0.79139 0.96312 0.07674 0.08322 0.16698 1.17442 0.81386 0.76421 0.36249 0.93650 0.83417 0.76742 -0.07261 0.18444 -0.01119 1.17442 0.81385 0.76343 0.35745 0.85549 0.85375 0.83060 -0.05845 0.17594 -0.04608 1.17437 0.81385 0.75644 0.38708 0.77852 0.84977 0.92280 0.00592 0.20576 0.09000 1.17438 0.81430 0.74779 0.69295 0.93957 0.71899 0.96787 0.18215 0.08176 0.20587 1.17438 0.81431 0.74667 0.69453 0.92922 0.74922 0.94753 0.19274 0.09673 0.18219 1.17438 0.81429 0.74710 0.69748 0.82024 0.82074 0.98165 0.13505 0.13434 0.19896 0.51246 0.26159 0.50805 0.25904 0.50811 0.27195 0.51537 0.25068 0.51137 0.22487 0.51005 0.19751 0.50707 0.20116 0.51147 0.20116 0.51451 0.24377 0.51414 0.25113 0.50801 0.23033 0.51295 0.27453 0.51422 0.25757 0.50958 0.24030 0.51413 0.25654 0.51275 0.26574 0.50931 0.23382 0.51436 0.26028 0.51220 0.25441 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 42 43 44 O O O O O N 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 H -0.261112 -0.264434 -0.290292 -0.302389 -0.308693 -0.035577 0.421453 0.193002 -0.589395 -0.069771 -0.491290 -0.573197 -0.492741 0.184825 0.165826 0.446998 -0.584877 -0.550588 -0.205265 0.246307 0.279606 0.015475 -0.525629 -0.527532 -0.524233 0.225957 0.232909 0.219936 0.233951 0.263761 0.292437 0.291771 0.287376 0.241722 0.234725 0.261662 0.212523 0.228209 0.250118 0.229332 0.221513 0.256871 0.225358 0.233389 0.00000 2.60718478e-01 8.41458694e-01 2.80624898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6627 2.1388 0.7133 2.3500 -119.7636 -137.0116 -143.1681 -6.6941 2.3513 2.1286 13.5508 -3.6971 -9.8537 -6.6941 2.3513 2.1286 -110.1058 -1.5327 -28.2628 33.6029 32.7953 5.3192 -0.8266 32.1625 7.4293 38.3565 -9338.2916 -1977.8286 -1871.9837 363.5247 -357.2538 219.0545 -480.4954 -365.4759 -489.3908 -1743.4317 -1864.9661 -599.6912 -86.4039 -132.4977 38.9675 0 -1164.7275964 4.679E-9 1.7E-5 10.074696,-2.7487298,-7.3259662,-4.976867,1.7481073,1.5825557 C01 [X(C19H19N1O5)] 0.2607185 0.8414587 0.2806249 @ -0.000036854 0.000014885 -0.000094676 0.000026197 -0.000040177 -0.000105050 -0.000006547 -0.000000905 0.000007309 0.000009523 0.000003008 -0.000000526 -0.000007248 0.000000503 0.000004259 -0.000010260 -0.000000082 0.000002868 0.000004058 -0.000003091 -0.000004063 -0.000005436 0.000001928 -0.000001153 -0.000000144 -0.000000621 0.000003718 0.000004973 0.000001323 0.000003187 0.000008270 -0.000000831 -0.000003395 0.000005581 -0.000003546 0.000001522 -0.000004072 0.000007017 0.000002257 0.000007738 0.000020549 0.000045593 0.000009994 0.000016319 0.000050264 0.000000302 0.000002806 -0.000004532 0.000002377 -0.000001321 0.000004740 -0.000000824 -0.000002748 0.000001473 -0.000016702 -0.000009240 0.000079017 -0.000000557 -0.000000580 -0.000010867 -0.000012207 -0.000001737 -0.000005849 0.000014795 -0.000003308 -0.000003123 0.000001783 0.000001529 -0.000002807 0.000000183 -0.000001033 -0.000001154 -0.000001950 -0.000004427 -0.000004310 0.000000594 0.000000420 0.000001321 0.000000300 0.000000693 -0.000000468 0.000002006 0.000001216 0.000003057 0.000001230 0.000001113 0.000000943 0.000000297 0.000002871 0.000004666 0.000000964 0.000000115 0.000003996 0.000001746 -0.000000697 -0.000000815 0.000000924 0.000000482 -0.000001085 -0.000004877 -0.000000171 0.000022115 0.000005923 0.000001761 0.000013025 -0.000000550 -0.000000707 -0.000000007 -0.000002843 -0.000000533 -0.000000694 -0.000000475 -0.000000195 -0.000000639 0.000000577 -0.000001216 -0.000003133 0.000001094 -0.000000848 -0.000002118 -0.000000128 -0.000001007 -0.000000959 0.000000668 0.000000841 -0.000000059 0.000000414 -0.000000515 -0.000002016 -0.000000838 0.000000158 -0.000001833 322.20699999999977 AuxInfo=1/0/N:23,24,25,9,11,12,18,17,13,19,7,16,8,14,15,20,21,10,22,6,3,4,5,1,2/E:(1,2)(7,8)(16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:44OOOOON2C3C3CC3CC3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s7;s8;s1s12;s2s13s14;s10;s16;s16;s1s2;s3s18;s4s17;s5s20s21;s3;s4;s5;s9;s9;s11;s11;s12;s13;s17;s18;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000022654 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:23,24,25,9,11,12,18,17,13,19,7,16,8,14,15,20,21,10,22,6,3,4,5,1,2/E:(1,2)(7,8)(16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:44OOOOON2C3C3CC3CC3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s7;s8;s1s12;s2s13s14;s10;s16;s16;s1s2;s3s18;s4s17;s5s20s21;s3;s4;s5;s9;s9;s11;s11;s12;s13;s17;s18;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6793.inp" -scrdir="/scratch/" chk=000022654-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 000022654 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000052 0.107839 0.018205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.7842557299 288 676 288 90 90 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 44 44 44 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 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,24,25,9,11,12,18,17,13,19,7,16,8,14,15,20,21,10,22,6,3,4,5,1,2/E:(1,2)(7,8)(16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:44OOOOON2C3C3CC3CC3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s7;s8;s1s12;s2s13s14;s10;s16;s16;s1s2;s3s18;s4s17;s5s20s21;s3;s4;s5;s9;s9;s11;s11;s12;s13;s17;s18;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401021 0.000000 8.034371 6.394635 0.000000 10.131288 8.658657 4.953546 0.000000 10.091413 8.342813 2.890890 2.886668 0.000000 6.500539 6.192528 5.980467 5.094220 6.421757 0.000000 3.762383 4.199798 6.551128 7.435048 8.019343 2.915312 0.000000 4.200402 3.775903 5.340364 6.221868 6.698121 2.475705 1.430997 0.000000 5.084623 5.718571 7.267102 7.542664 8.451306 2.521917 1.519759 2.517683 0.000000 5.698740 5.078283 4.946853 4.936162 5.762696 1.321558 2.507366 1.498973 2.819513 0.000000 6.139923 6.367046 7.248449 6.524799 7.895727 1.487218 2.493114 2.812132 1.544394 2.399912 0.000000 2.523304 3.649268 7.332613 8.689581 9.076774 4.320978 1.418558 2.480291 2.568938 3.825658 3.748636 0.000000 3.643906 2.525790 5.006598 6.498612 6.593015 3.735900 2.481557 1.429865 3.845004 2.560821 4.181103 2.884121 0.000000 1.414746 2.323938 7.047390 8.848588 8.956913 5.095328 2.406674 2.799899 3.822670 4.297167 4.811617 1.397401 2.451811 0.000000 2.322895 1.421429 5.974007 7.872354 7.823513 4.859523 2.794144 2.412080 4.311918 3.806797 4.977711 2.453094 1.392427 1.410790 0.000000 6.600366 5.489060 3.717165 3.728519 4.266185 2.401197 3.860258 2.607158 4.264624 1.499206 3.773142 5.064607 3.070658 5.266373 4.448350 0.000000 7.851337 6.640359 4.236659 2.422592 3.759852 2.862407 5.013482 3.822356 5.196594 2.515976 4.327224 6.278831 4.277968 6.519986 5.669581 1.417735 0.000000 6.543028 5.203442 2.404527 4.232830 3.745990 3.637635 4.382117 3.106975 5.028931 2.547565 4.889516 5.369914 3.126375 5.328938 4.369534 1.417987 2.444798 0.000000 1.491073 1.484679 7.613028 10.045215 9.726997 7.102113 4.657852 4.663045 6.118278 6.102184 7.013777 3.678572 3.672884 2.307379 2.307997 6.712114 7.930196 6.444230 0.000000 7.748861 6.169553 1.408135 3.756293 2.455138 4.798999 5.794836 4.501479 6.400831 3.843176 6.155721 6.754216 4.360798 6.613819 5.546108 2.462032 2.832537 1.412992 7.473255 0.000000 8.869982 7.407264 3.764550 1.415685 2.477166 4.233308 6.277564 5.010985 6.528211 3.811732 5.711675 7.488303 5.234122 7.595289 6.605763 2.449271 1.405625 2.817828 8.774166 2.452500 0.000000 8.853374 7.233344 2.486000 2.470344 1.415248 5.047170 6.626172 5.309236 7.057632 4.348941 6.511239 7.715675 5.297894 7.663003 6.583238 2.851500 2.461609 2.455866 8.602141 1.422680 1.425880 0.000000 8.706855 6.788865 1.479531 5.436029 2.982531 7.170508 7.663800 6.383146 8.512976 6.083869 8.456677 8.338031 5.792159 7.856698 6.648148 4.804002 5.144136 3.572663 8.052946 2.459283 4.442816 3.090628 0.000000 10.717760 9.012901 5.455390 1.480879 3.088936 6.240852 8.377318 7.079399 8.651316 5.949324 7.638972 9.536499 7.109826 9.524058 8.419673 4.713073 3.500327 5.064615 10.461113 4.411602 2.440782 3.096280 5.549987 0.000000 11.163671 9.578051 3.818790 3.138077 1.485461 6.896640 8.773336 7.553565 8.985993 6.456748 8.365144 9.925478 7.665121 9.964524 8.936819 5.026235 4.384528 4.641958 10.918122 3.459820 3.116836 2.427386 4.108916 3.588337 0.000000 5.152022 6.190231 8.337763 8.554215 9.549794 3.475010 2.177663 3.426526 1.104837 3.874029 2.195045 2.702022 4.629617 4.075646 4.846818 5.343862 6.231485 6.113380 6.366928 7.494687 7.585896 8.152811 9.570003 9.647866 10.078432 0.000000 5.603680 6.216462 7.011340 7.598220 8.303851 2.802737 2.167186 2.977945 1.110244 3.083635 2.171218 3.150113 4.301570 4.362091 4.818955 4.339031 5.313980 4.938061 6.604540 6.249504 6.549904 6.959789 8.352187 8.808986 8.709738 1.783868 0.000000 6.045591 6.272256 7.817994 6.787625 8.345491 2.121090 2.786671 3.085910 2.189303 2.872670 1.112564 3.838610 4.264509 4.797893 4.963263 4.226348 4.658882 5.415340 6.907336 6.671595 6.061725 6.958148 8.913223 7.755799 8.920152 2.517502 3.095352 0.000000 7.114495 7.454417 7.922236 6.835132 8.382587 2.101881 3.463267 3.863077 2.195276 3.268452 1.103761 4.654905 5.256213 5.815349 6.055963 4.482569 4.839409 5.629809 8.057572 6.811126 6.169154 7.048397 9.187419 8.039273 8.678511 2.559861 2.492158 1.784936 0.000000 2.834705 4.498193 8.314301 9.621606 10.081100 4.987787 2.195014 3.476603 2.811582 4.701711 4.142005 1.093358 3.977355 2.175970 3.447304 6.018766 7.201398 6.364253 4.221270 7.756647 8.449504 8.713473 9.360542 10.520352 10.868564 2.517534 3.334678 4.217824 4.882339 0.000000 4.492084 2.835313 4.334227 5.835993 5.768773 4.068871 3.477083 2.203569 4.718960 2.809215 4.809310 3.975421 1.091684 3.444159 2.170334 2.777806 3.835684 2.653866 4.213214 3.669952 4.580757 4.545388 4.949548 6.295361 6.950910 5.580429 5.119840 4.875090 5.852687 5.068492 0.000000 8.169412 7.135335 5.328534 2.636695 4.639338 2.598660 5.121157 4.096962 5.090781 2.717912 3.952557 6.436002 4.735823 6.816793 6.092580 2.179229 1.092782 3.437268 8.373509 3.925158 2.166632 3.448299 6.217468 3.711354 5.120371 6.037387 5.321861 4.152112 4.337311 7.282856 4.427424 0.000000 5.793673 4.569421 2.573272 5.325571 4.602478 3.987880 3.990995 2.857796 4.809252 2.797931 5.010532 4.783984 2.729828 4.653193 3.760242 2.197238 3.448380 1.093515 5.692808 2.150013 3.910665 3.429776 3.758977 6.130277 5.489847 5.846241 4.655380 5.578523 5.813518 5.760067 2.472364 4.359608 0.000000 2.120766 2.118600 8.462394 10.673659 10.448097 7.829151 5.442657 5.455131 6.877128 6.871185 7.687812 4.428379 4.432221 3.107615 3.111852 7.487615 8.621627 7.293989 1.101041 8.286690 9.461466 9.343836 8.791555 10.985918 11.695526 7.043088 7.467727 7.442419 8.738093 4.881256 4.885373 9.004280 6.620514 0.000000 2.122582 2.123479 7.558508 10.500096 9.899762 7.688984 5.221499 5.220403 6.656483 6.632861 7.661694 4.244471 4.234256 2.951889 2.953269 7.137544 8.419142 6.672250 1.105959 7.616659 9.175393 8.846105 7.963643 10.935875 11.068090 6.936731 6.986325 7.683436 8.679418 4.726517 4.714825 8.963709 5.804696 1.841866 0.000000 9.614632 7.655619 2.137403 4.948910 2.270163 7.503265 8.346047 7.015844 9.099345 6.523114 8.874478 9.126035 6.510342 8.705803 7.472697 5.122228 5.160764 4.071647 8.979083 2.753536 4.198985 2.843765 1.102487 4.900016 3.381901 10.179543 8.951152 9.309400 9.543161 10.161554 5.609622 6.187880 4.496032 9.679706 8.957782 0.000000 8.113586 6.037098 2.130503 5.666810 3.566633 7.143377 7.408667 6.097420 8.403635 5.971201 8.367953 7.974601 5.299614 7.349792 6.058483 4.786819 5.197550 3.623831 7.339005 2.777052 4.640186 3.462870 1.107536 5.636809 4.883128 9.424958 8.374320 8.705671 9.191843 9.026225 4.375561 6.231235 3.745327 7.992112 7.296277 1.812789 0.000000 9.069144 7.215602 2.060539 6.442366 3.841554 7.982909 8.264093 7.067993 9.135404 6.878279 9.216037 8.841279 6.447142 8.315737 7.165262 5.676992 6.124943 4.352366 8.366888 3.337539 5.453209 4.066719 1.100733 6.581689 4.754713 10.172495 8.892626 9.729964 9.939737 9.824652 5.686196 7.211059 4.330502 9.132774 8.133273 1.812957 1.806355 0.000000 10.878461 9.035865 4.951314 2.141582 2.409271 6.838070 8.763380 7.407035 9.154470 6.376341 8.278380 9.861575 7.289208 9.738448 8.556912 5.009135 3.990337 5.050568 10.501121 4.137760 2.728765 2.837010 4.818855 1.104860 3.061239 10.190111 9.250367 8.457582 8.740411 10.881416 6.390894 4.445866 6.060953 11.044031 10.884537 4.042421 4.958741 5.802458 0.000000 11.717127 10.059728 6.443387 2.065982 3.884167 6.929569 9.247221 8.000087 9.405229 6.796334 8.288560 10.448766 8.115261 10.502588 9.436162 5.631255 4.324021 6.072495 11.501318 5.421150 3.332540 4.054469 6.527412 1.100720 4.052848 10.373062 9.558343 8.382669 8.580757 11.402920 7.336527 4.342552 7.152369 12.009263 12.002195 5.795869 6.668922 7.524105 1.812571 0.000000 10.191103 8.450338 5.729322 2.130932 3.758236 6.068310 8.040599 6.736409 8.411916 5.728022 7.388530 9.129389 6.666491 9.047362 7.921691 4.621224 3.481819 5.080468 9.902059 4.626245 2.748207 3.508232 5.775368 1.106751 4.520675 9.364569 8.703426 7.359534 7.877929 10.122839 5.832749 3.590463 6.105384 10.340818 10.452230 5.247365 5.650023 6.853006 1.811475 1.806453 0.000000 11.408676 9.911242 4.592849 2.471976 2.137275 6.589367 8.761774 7.580961 8.833564 6.341438 8.048091 9.998190 7.836424 10.146988 9.170795 4.984942 4.090813 4.913978 11.261385 3.936982 2.853713 2.706944 5.007883 3.088726 1.104476 9.900592 8.598391 8.566545 8.265576 10.913917 7.169094 4.625670 5.865426 12.017225 11.502909 4.312425 5.673763 5.746351 2.863767 3.359079 4.111449 0.000000 12.053222 10.363010 4.439639 3.923001 2.071277 7.980508 9.809714 8.561944 10.068063 7.509316 9.453709 10.927414 8.579960 10.897389 9.817610 6.055376 5.402150 5.590093 11.719042 4.310588 4.073677 3.325638 4.414488 4.040256 1.100785 11.163356 9.791924 9.986357 9.773654 11.887671 7.804994 6.120754 6.392832 12.472649 11.831047 3.514119 5.216585 4.934043 3.319295 4.359145 5.005311 1.813101 0.000000 10.976529 9.536375 3.555455 3.815636 2.131883 6.778665 8.534212 7.405392 8.689287 6.344854 8.199125 9.673760 7.601098 9.774891 8.836199 4.991007 4.578602 4.482741 10.799698 3.380248 3.522512 2.720568 4.109695 4.523951 1.105336 9.777297 8.287679 8.870859 8.472687 10.569813 6.992291 5.367481 5.199119 11.649401 10.875178 3.593245 5.017500 4.593798 4.081184 5.027047 5.403889 1.813219 1.808942 0.000000 C19H19NO5 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 0 0 0 322.20699999999977 AuxInfo=1/0/N:23,24,25,9,11,12,18,17,13,19,7,16,8,14,15,20,21,10,22,6,3,4,5,1,2/E:(1,2)(7,8)(16,17)(21,22)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:44OOOOON2C3C3CC3CC3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s7;s8;s1s12;s2s13s14;s10;s16;s16;s1s2;s3s18;s4s17;s5s20s21;s3;s4;s5;s9;s9;s11;s11;s12;s13;s17;s18;s19;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3644308 0.1176543 0.0979463 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= 17766 NPrTT= 91533 LenC2= 14705 LenP2D= 45652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.26D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1164.44844510837 -1164.49854979248 -0.050104684110 -1164.63797655635 -0.139426763871 -1164.09611720114 0.541859355206 -1164.66963274650 -0.573515545359 -1164.72394511106 -0.054312364554 -1164.72703686199 -0.003091750933 -1164.72741930390 -0.000382441905 -1164.72746132297 -0.000042019078 -1164.72747298157 -0.000011658599 -1164.72760355349 -0.000130571921 -1164.72760372106 -0.000000167565 -1164.72760397726 -0.000000256198 -1164.72760419063 -0.000000213369 -1164.72760421349 -0.000000022869 -1164.72760421567 -0.000000002173 -1164.72760421579 -0.000000000121 -1164.72760421581 -0.000000000021 -1164.72760421590 -0.000000000093 -1164.72760422 19 1.159276930126e+03 -6.975594174051e+03 2.523805383979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307154. IVT= 271978 IEndB= 271978 NGot= 4160749568 MDV= 3294511055 LenX= 3294511055 LenY= 3294427670 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048271. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 6.41D+02 9.07D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.86D+02 1.81D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.25D+00 7.23D-02. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.10D-03 3.00D-03. 98 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.44D-07 4.04D-05. 14 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.58D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.34D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 643 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.348 -5.287 260.369 -10.378 -3.304 148.921 547.026 -20.648 538.134 -33.985 -8.635 261.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3739.800S 2017-04-30T11:52:33.000+02:00 -18.81861 -18.81503 -18.78473 -18.77756 -18.77631 -13.98489 -10.02302 -9.97799 -9.97405 -9.96112 -9.95984 -9.95863 -9.94655 -9.94048 -9.93756 -9.93319 -9.92634 -9.92263 -9.92015 -9.91985 -9.91975 -9.91559 -9.90599 -9.90199 -9.89705 -1.03443 -0.96718 -0.95091 -0.94935 -0.93899 -0.84898 -0.79296 -0.77424 -0.72292 -0.70796 -0.68793 -0.68292 -0.66822 -0.64209 -0.63296 -0.61418 -0.61196 -0.58173 -0.57590 -0.56387 -0.53740 -0.53195 -0.50011 -0.47680 -0.46898 -0.46771 -0.45892 -0.45006 -0.44881 -0.43419 -0.42180 -0.41657 -0.41400 -0.40911 -0.40625 -0.39942 -0.39409 -0.38874 -0.38653 -0.37934 -0.37777 -0.37030 -0.36468 -0.35336 -0.34672 -0.33699 -0.33368 -0.33217 -0.32849 -0.32757 -0.31566 -0.30403 -0.30230 -0.29898 -0.29552 -0.27870 -0.25416 -0.24866 -0.23235 -0.22459 -0.21839 -0.19950 -0.19560 -0.18928 -0.18371 -0.07910 -0.04761 -0.03471 -0.02833 0.01254 0.02172 0.02976 0.04597 0.05587 0.06201 0.06671 0.08454 0.09335 0.09987 0.10473 0.11034 0.11470 0.11888 0.12374 0.12823 0.13324 0.13832 0.14689 0.15098 0.15494 0.16052 0.16762 0.17085 0.17311 0.17388 0.17570 0.18025 0.18130 0.18322 0.18575 0.18984 0.19810 0.20431 0.20873 0.21150 0.21683 0.22612 0.22871 0.23102 0.23812 0.23947 0.24143 0.24384 0.25301 0.25701 0.25958 0.27231 0.27390 0.27831 0.28098 0.29461 0.30145 0.30253 0.31073 0.31499 0.31663 0.32099 0.32510 0.32981 0.33674 0.34400 0.35413 0.35809 0.35855 0.36483 0.36620 0.37617 0.38617 0.38708 0.39359 0.39724 0.40401 0.41093 0.41855 0.42166 0.42614 0.43045 0.43710 0.44281 0.44681 0.46166 0.47336 0.47907 0.49229 0.49502 0.50553 0.50993 0.53142 0.53727 0.54016 0.56762 0.57115 0.57435 0.58000 0.59528 0.60909 0.61926 0.62084 0.62871 0.64722 0.65614 0.65957 0.66604 0.71044 0.71800 0.74246 0.75590 0.76776 0.77032 0.78088 0.79995 0.80166 0.80498 0.81319 0.82718 0.83665 0.84646 0.86506 0.86794 0.87805 0.88840 0.89657 0.90870 0.91847 0.92861 0.94569 0.94752 0.95219 0.96707 0.98352 0.98674 1.00751 1.00891 1.01163 1.04695 1.05262 1.06685 1.07260 1.08270 1.09307 1.09715 1.11128 1.11863 1.12071 1.13168 1.13339 1.14451 1.14678 1.16781 1.17548 1.17906 1.18754 1.18941 1.19879 1.20834 1.26085 1.28155 1.33107 1.34740 1.36941 1.40811 1.43075 1.50884 1.71317 1.73793 1.74918 1.76151 1.77979 22.26717 22.39757 22.45219 22.51425 22.51955 22.53217 22.53592 22.56227 22.57774 22.58676 22.59473 22.64859 22.66037 22.69940 22.71223 22.71505 22.73009 22.79563 22.80332 31.56753 41.52270 41.54290 41.54397 41.56181 41.57865 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 42 43 44 O O O O O N 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 H -0.261160 -0.264427 -0.290286 -0.302431 -0.308583 -0.035563 0.421401 0.193192 -0.589559 -0.069844 -0.491175 -0.573118 -0.492737 0.184774 0.165807 0.446956 -0.585203 -0.550395 -0.205297 0.246240 0.279959 0.015374 -0.525519 -0.527565 -0.524169 0.225952 0.232911 0.219919 0.233957 0.263732 0.292420 0.291821 0.287239 0.241765 0.234712 0.261627 0.212488 0.228195 0.250152 0.229340 0.221511 0.256851 0.225332 0.233404 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 25 O O O O O N C C C C C C C C C C C C C C C C C C C -0.261160 -0.264427 -0.290286 -0.302431 -0.308583 -0.035563 0.421401 0.193192 -0.130696 -0.069844 -0.037299 -0.309386 -0.200317 0.184774 0.165807 0.446956 -0.293382 -0.263156 0.271180 0.246240 0.279959 0.015374 0.176791 0.173438 0.191417 0.00000 2.55452504e-01 -7.95337362e-01 3.96048638e-01 3.27347540e+02 -5.28674868e+00 2.60369069e+02 -1.03778790e+01 -3.30404104e+00 1.48920752e+02 -6.8876 -0.0007 -0.0005 -0.0004 1.8177 3.5519 24.2992 39.1551 49.0895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1835 39.1141 49.0627 66.7477 70.0956 77.3570 85.7296 92.4966 108.9990 124.4687 141.8335 149.8911 159.3615 171.0393 193.0964 203.1654 221.2354 232.5855 243.5610 249.8037 286.0714 294.3624 313.1872 332.6047 343.7431 367.1021 395.7773 418.6865 434.4488 442.4751 505.8750 518.1454 527.6476 531.5019 582.6840 603.9232 638.5082 651.7251 669.3844 676.9998 693.7384 713.9901 728.1142 759.1081 771.6948 783.0304 794.3775 833.9952 867.5622 870.7092 873.5984 888.2395 901.6341 915.0608 927.5857 937.4657 940.6199 972.8941 975.2249 1020.5297 1034.9603 1042.4760 1056.4540 1069.3568 1105.2199 1111.6481 1112.4606 1113.4878 1125.8958 1147.9348 1152.8925 1154.2162 1159.2336 1163.1718 1172.9149 1207.6633 1215.1118 1227.8543 1241.9721 1275.3987 1305.4007 1323.4246 1343.9381 1354.2898 1361.1473 1390.4710 1398.1639 1417.2110 1422.4976 1434.1088 1434.7590 1450.0114 1452.2239 1455.3045 1457.4537 1459.9761 1465.1242 1472.9100 1476.8483 1484.0141 1486.6765 1487.0713 1540.1696 1564.0245 1602.5115 1611.0539 1617.6192 2947.5241 2967.3323 2969.9043 2971.6728 2978.6257 3004.2728 3048.3558 3053.5914 3066.6633 3077.7738 3079.7611 3106.2045 3119.7498 3121.6147 3124.0938 3166.6563 3166.9673 3179.6020 3185.2451 5.0236 4.3617 4.8687 3.4060 2.7451 2.8637 2.7053 3.2256 3.7411 4.3263 2.1231 1.2768 1.4775 1.1841 3.8534 3.4418 3.7612 5.0061 4.6366 4.9562 6.2076 3.9640 4.7537 4.6697 4.3520 5.2550 5.8251 3.7291 5.2671 5.3685 5.0773 5.4305 5.7582 4.2054 5.5219 5.3097 5.3339 5.1424 4.4501 8.7221 6.0066 5.9992 4.1017 3.7910 5.5143 4.9948 5.1530 7.4976 5.2311 1.4855 3.1202 1.6229 1.7167 1.3490 5.0844 2.5127 8.8143 5.1971 5.6085 2.6858 5.0265 3.0233 2.8816 1.4798 2.8130 1.2399 1.2407 1.2536 1.0627 1.4159 1.3052 1.2652 1.4543 1.7563 3.1926 1.4629 1.3546 2.4713 1.3891 3.8798 1.5160 4.5075 1.7330 7.2524 1.2952 3.0130 5.3045 1.4131 3.3312 1.3921 1.2393 1.1380 1.1322 1.2193 1.0626 1.1272 1.8572 2.1203 1.0675 1.0550 1.0825 1.3884 7.0277 8.0456 7.0482 8.3933 9.0469 1.0693 1.0638 1.0312 1.0336 1.0295 1.0593 1.0959 1.0938 1.1040 1.0991 1.1052 1.1122 1.1025 1.1034 1.1042 1.0927 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