Gaussian 09 GINC-KIMIK2033 CBGUSER 000022179 EM64L-G09RevD.01 25-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 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,11,13,8,16,18,19,9,12,14,6,21,17,20,7,10,15,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOOONCC3CC3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s8;s5s11;s10s12;s1s10;s9;s2s15s16;s12;s14;s3s19;s4s18s20;s1;s3;s6;s8;s8;s5;s11;s11;s13;s13;s16;s18;s19;s2;s22;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14744.inp" -scrdir="/scratch/" chk=000022179.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 000022179 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 16 16 16 16 14 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 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 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 2 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 18 18 19 19 20 22 22 22 23 23 23 15 22 17 35 20 23 21 39 6 13 27 7 8 24 9 10 12 25 26 11 16 14 15 13 28 29 14 18 30 31 19 17 17 32 21 33 20 34 21 36 37 38 40 41 42 1.3666 1.4243 1.364 0.9725 1.3633 1.4259 1.3618 0.9726 1.4712 1.4633 1.0197 1.521 1.537 1.1002 1.4093 1.4167 1.5124 1.0984 1.0976 1.5076 1.3969 1.4835 1.4053 1.5286 1.0964 1.0975 1.4153 1.4028 1.0976 1.0957 1.4061 1.3971 1.391 1.0875 1.3912 1.0876 1.3981 1.0842 1.3904 1.0948 1.0936 1.0943 1.0934 1.0947 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 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 15 17 20 21 6 6 13 5 5 5 7 7 8 6 6 9 6 6 6 12 12 25 7 7 11 7 7 14 9 9 9 13 13 28 8 8 14 5 5 5 11 11 30 10 10 12 1 1 10 9 9 17 2 2 15 12 12 21 14 14 20 3 3 19 4 4 18 1 1 1 36 36 37 3 3 3 40 40 41 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 35 23 39 13 27 27 7 8 24 8 24 24 9 10 10 12 25 26 25 26 26 11 16 16 14 15 15 13 28 29 28 29 29 14 18 18 11 30 31 30 31 31 12 19 19 10 17 17 17 32 32 15 16 16 21 33 33 20 34 34 19 21 21 18 20 20 36 37 38 37 38 38 40 41 42 41 42 42 116.8706 109.1559 116.9961 108.5595 110.0994 109.2712 109.5428 113.5962 108.9965 108.3504 110.3354 106.8004 108.6199 119.7809 119.0906 121.0634 110.813 111.0774 109.3698 108.0151 109.9458 107.5549 120.5824 119.5515 119.7753 119.2899 117.6755 123.0207 112.8279 109.8857 107.9628 108.8732 109.3772 107.7886 119.5693 119.6348 120.7558 110.9365 110.1042 109.3326 110.5459 109.069 106.7488 119.2136 123.1552 117.6304 123.0492 115.5064 121.2794 120.0851 119.6351 120.2775 120.7516 118.9043 120.3345 120.3052 120.0571 119.6374 121.268 122.401 116.2202 119.3262 120.4039 120.2686 119.5563 120.6978 119.7458 111.1813 108.1943 110.5948 108.4786 109.8435 108.4672 108.2599 110.3589 110.8612 108.6382 108.6517 110.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 15 35 35 23 23 20 20 20 39 39 13 13 13 27 27 27 6 6 6 27 27 27 5 5 8 8 24 24 5 5 5 7 7 7 24 24 24 6 6 10 10 6 6 9 9 6 6 25 25 26 26 7 7 7 16 16 16 7 7 11 11 7 7 15 15 7 7 14 14 9 9 9 28 28 28 29 29 29 8 8 18 18 8 8 14 14 10 10 12 12 1 1 10 10 9 9 32 32 12 12 33 33 14 14 34 34 3 3 19 19 1 1 1 1 1 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 15 15 22 22 22 17 17 20 20 23 23 23 21 21 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 21 10 17 36 37 38 15 16 19 21 40 41 42 18 20 7 8 24 7 8 24 11 30 31 11 30 31 9 10 9 10 9 10 12 25 26 12 25 26 12 25 26 11 16 11 16 14 15 14 15 14 18 14 18 14 18 13 28 29 13 28 29 17 32 17 32 12 19 12 19 1 17 1 17 5 30 31 5 30 31 5 30 31 10 19 10 19 21 33 21 33 20 34 20 34 2 16 2 16 2 15 2 15 4 20 4 20 3 21 3 21 4 18 4 18 90.0041 -85.374 -52.4952 -171.5185 69.8156 179.5975 0.7241 -90.4256 89.9964 -177.9363 63.2871 -58.8495 -177.1717 2.7275 -51.7765 -175.2425 66.726 -172.1272 64.4069 -53.6247 65.0723 -57.6243 -174.6009 -174.741 62.5625 -54.4142 22.1351 -160.7676 144.8669 -38.0358 -97.2551 79.8423 177.9446 57.8728 -60.6911 52.5594 -67.5125 173.9237 -64.1937 175.7345 57.1707 -5.2344 178.2371 177.7268 1.1983 3.1572 -178.1602 -179.7839 -1.1013 -35.819 146.4664 86.0641 -91.6505 -156.8435 25.4419 17.3138 139.0141 -103.6767 -166.1655 -44.4651 72.8441 -0.7847 178.6611 -177.3416 2.1042 17.0754 -162.5741 -161.5332 18.8172 -174.4997 0.6188 4.13 179.2486 -46.904 75.5363 -167.3873 -169.1747 -46.7343 70.3421 73.2778 -164.2818 -47.2055 0.6772 -179.6539 178.3656 -1.9655 179.2326 -0.9857 1.5457 -178.6726 -179.1612 4.8119 1.184 -174.8429 -3.6254 175.232 -179.0926 -0.2353 179.1892 0.3109 -0.2531 -179.1313 179.6253 -0.2749 -0.1573 179.9425 -179.542 0.0366 -3.281 176.2976 -0.8367 179.0624 179.5893 -0.5117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 13688 LenP2D= 43634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.71D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.00656 0.00819 0.00939 0.01139 0.01220 0.01235 0.01377 0.01475 0.01550 0.01639 0.01720 0.01837 0.01946 0.02081 0.02120 0.02127 0.02155 0.02161 0.02167 0.02176 0.02205 0.02215 0.02255 0.02424 0.02584 0.02677 0.03360 0.03942 0.04443 0.04610 0.05307 0.05620 0.05903 0.06253 0.06599 0.08094 0.08735 0.08788 0.09230 0.09319 0.10096 0.10216 0.10277 0.10722 0.10800 0.12080 0.14304 0.15697 0.15971 0.16001 0.16016 0.16029 0.16053 0.16127 0.16406 0.16430 0.16712 0.16798 0.17085 0.19388 0.21234 0.21691 0.23196 0.23460 0.23873 0.24390 0.24664 0.24855 0.25002 0.25064 0.25310 0.26695 0.27291 0.27593 0.29153 0.29507 0.30209 0.31224 0.32231 0.33452 0.33740 0.33871 0.33955 0.33958 0.34022 0.34098 0.34167 0.34283 0.34312 0.34344 0.34419 0.34473 0.34716 0.35031 0.35100 0.35297 0.35466 0.36601 0.38204 0.38745 0.40989 0.41611 0.41961 0.42488 0.44104 0.44536 0.45312 0.45787 0.45905 0.47023 0.47177 0.47539 0.50794 0.51181 0.51955 0.52501 0.52923 0.53252 0.57162 RFO step: Lambda=-2.42577219D-07. 1 2 3 0.00099472 0.00000126 0.00000000 0.00000104 0.00000015 0.00000015 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 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 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 2.66992 2.79540 2.66955 1.86904 2.67508 2.76497 2.64271 1.87938 2.79205 2.79225 1.94274 2.89150 2.91074 2.12352 2.67266 2.71400 2.86857 2.09503 2.09125 2.88134 2.67359 2.81958 2.69829 2.90868 2.09305 2.09318 2.70323 2.66862 2.11441 2.08790 2.69529 2.68710 2.65639 2.07703 2.65406 2.06836 2.64893 2.06013 2.68728 2.09122 2.08126 2.08369 2.07888 2.09097 2.09142 2.02463 1.91841 2.04679 1.88463 1.97065 1.94241 1.97353 1.93940 1.93123 1.94346 1.90475 1.86886 1.87375 2.10773 2.05818 2.11725 1.90346 1.88518 1.92641 1.94816 1.92694 1.87326 2.11691 2.08158 2.08466 2.06713 2.06505 2.15092 1.94790 1.92279 1.90445 1.92338 1.88987 1.87352 2.07335 2.10792 2.10180 1.88513 1.96450 1.90302 1.90855 1.92384 1.87900 2.07237 2.14189 2.06884 2.09967 2.08976 2.09295 2.10226 2.08690 2.09401 2.04523 2.13115 2.10678 2.10456 2.10835 2.07025 2.10023 2.07013 2.11275 2.20275 1.97126 2.10917 2.10289 2.09878 2.08142 1.92529 1.83608 1.92826 1.91792 1.92856 1.92582 1.84194 1.93601 1.93595 1.91957 1.91940 1.91015 2.08893 -1.09584 -1.00624 -3.07365 1.13123 -3.09271 0.04113 0.01321 -3.13053 -3.13703 1.06780 -1.05891 -3.12724 -0.00005 -0.88657 -3.00550 1.19519 -3.12786 1.03640 -1.04610 1.19735 -0.91137 -2.99517 -2.86082 1.31364 -0.77016 0.29086 -2.85773 2.42521 -0.72338 -1.83499 1.29960 -3.11840 1.04446 -0.99861 1.02552 -1.09481 -3.13787 -0.99433 -3.11466 1.12546 -0.03259 3.11693 3.11624 -0.01743 0.01677 -3.13851 -3.13186 -0.00396 -0.68160 2.44376 1.40000 -1.75783 -2.80107 0.32428 0.32269 2.46530 -1.76522 -2.82684 -0.68423 1.36844 0.01447 -3.12110 -3.11935 0.02827 0.38739 -2.74023 -2.73980 0.41577 3.12664 0.02831 -0.02935 -3.12767 -0.86091 1.28236 -2.93841 -3.00318 -0.85990 1.20251 1.23559 -2.90432 -0.84191 -0.02694 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0.00002 -0.00002 0.00010 -0.00007 -0.00001 0.00008 -0.00009 0.00001 0.00015 -0.00016 -0.00016 0.00013 0.00003 0.00004 0.00007 -0.00010 0.00010 -0.00010 0.00000 0.00009 -0.00002 -0.00007 0.00003 -0.00003 0.00000 0.00004 0.00000 0.00006 0.00011 -0.00011 -0.00010 0.00004 0.00018 -0.00008 0.00010 0.00003 -0.00026 -0.00065 -0.00110 -0.00149 -0.00164 -0.00156 0.00031 0.00024 0.00266 0.00303 -0.00228 -0.00252 -0.00226 -0.00011 -0.00006 0.00011 0.00000 -0.00003 -0.00046 -0.00057 -0.00060 -0.00015 -0.00016 -0.00026 0.00038 0.00038 0.00028 -0.00010 -0.00022 -0.00004 -0.00016 -0.00009 -0.00022 -0.00007 -0.00028 -0.00018 -0.00012 -0.00033 -0.00023 0.00002 -0.00019 -0.00009 -0.00010 0.00005 0.00003 0.00018 0.00022 -0.00034 0.00010 -0.00046 0.00027 -0.00008 0.00033 -0.00002 0.00040 0.00004 0.00011 0.00024 0.00012 -0.00005 0.00009 -0.00004 0.00013 0.00009 0.00028 0.00024 -0.00011 -0.00031 0.00048 0.00028 -0.00001 0.00043 -0.00059 -0.00015 0.00010 0.00025 0.00022 0.00005 0.00019 0.00017 0.00009 0.00024 0.00021 -0.00013 0.00006 0.00022 0.00042 0.00006 0.00008 -0.00031 -0.00028 -0.00003 0.00007 -0.00024 -0.00013 0.00024 0.00030 -0.00020 -0.00014 -0.00008 -0.00015 -0.00004 -0.00011 0.00006 0.00001 0.00003 -0.00002 0.00034 -0.00006 0.00023 -0.00016 -0.00022 -0.00017 0.00012 0.00017 -0.00001 0.00006 -0.00016 0.00005 -0.00008 -0.00008 -0.00010 -0.00002 -0.00026 -0.00029 -0.00004 -0.00006 -0.00001 0.00018 0.00008 -0.00011 0.00004 0.00002 0.00004 0.00003 -0.00015 0.00004 0.00023 0.00007 0.00004 0.00003 0.00008 -0.00004 0.00014 0.00003 -0.00003 0.00010 0.00006 0.00005 0.00002 0.00003 0.00006 -0.00001 0.00011 0.00007 -0.00001 0.00000 0.00000 0.00008 0.00007 0.00018 0.00012 0.00019 0.00020 0.00040 0.00029 0.00033 -0.00002 0.00007 0.00016 0.00007 -0.00018 -0.00011 0.00001 0.00001 -0.00003 -0.00008 0.00002 -0.00007 0.00017 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00008 -0.00007 -0.00003 0.00000 -0.00001 0.00004 0.00005 -0.00005 0.00005 -0.00010 0.00005 0.00001 0.00020 -0.00004 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0.00016 0.00013 0.00032 0.00017 -0.00006 0.00011 0.00024 0.00041 0.00008 0.00011 -0.00023 -0.00020 -0.00015 -0.00008 -0.00032 -0.00025 -0.00013 0.00002 -0.00042 -0.00027 0.00009 -0.00007 0.00022 0.00006 -0.00009 -0.00005 -0.00012 -0.00008 0.00028 0.00005 0.00020 -0.00002 -0.00002 -0.00006 0.00018 0.00014 2.66991 2.79547 2.66939 1.86909 2.67499 2.76489 2.64261 1.87936 2.79179 2.79197 1.94270 2.89144 2.91073 2.12370 2.67275 2.71390 2.86861 2.09504 2.09129 2.88137 2.67344 2.81962 2.69852 2.90875 2.09309 2.09320 2.70332 2.66858 2.11454 2.08793 2.69527 2.68719 2.65645 2.07708 2.65408 2.06838 2.64899 2.06012 2.68739 2.09129 2.08125 2.08369 2.07888 2.09106 2.09149 2.02481 1.91854 2.04697 1.88483 1.97104 1.94269 1.97386 1.93938 1.93130 1.94363 1.90482 1.86868 1.87364 2.10774 2.05819 2.11723 1.90338 1.88521 1.92634 1.94834 1.92689 1.87327 2.11692 2.08157 2.08467 2.06711 2.06513 2.15085 1.94787 1.92279 1.90444 1.92343 1.88992 1.87347 2.07340 2.10782 2.10185 1.88515 1.96471 1.90298 1.90844 1.92384 1.87893 2.07237 2.14202 2.06871 2.09951 2.09003 2.09282 2.10237 2.08699 2.09381 2.04522 2.13121 2.10673 2.10464 2.10834 2.07019 2.10039 2.07012 2.11261 2.20284 1.97124 2.10910 2.10295 2.09879 2.08136 1.92522 1.83601 1.92838 1.91803 1.92848 1.92580 1.84200 1.93623 1.93590 1.91954 1.91944 1.90993 2.08883 -1.09623 -1.00858 -3.07605 1.12884 -3.09212 0.04157 0.01481 -3.12872 -3.14025 1.06446 -1.06208 -3.12793 -0.00079 -0.88626 -3.00531 1.19537 -3.12857 1.03557 -1.04695 1.19709 -0.91163 -2.99544 -2.86006 1.31441 -0.76940 0.29064 -2.85807 2.42512 -0.72360 -1.83527 1.29919 -3.11836 1.04432 -0.99873 1.02550 -1.09500 -3.13805 -0.99412 -3.11462 1.12551 -0.03275 3.11692 3.11622 -0.01731 0.01701 -3.13884 -3.13176 -0.00442 -0.68143 2.44362 1.40025 -1.75788 -2.80073 0.32432 0.32289 2.46553 -1.76505 -2.82679 -0.68415 1.36846 0.01462 -3.12108 -3.11905 0.02843 0.38726 -2.74053 -2.73933 0.41606 3.12689 0.02884 -0.02969 -3.12774 -0.86078 1.28268 -2.93824 -3.00306 -0.85959 1.20267 1.23572 -2.90400 -0.84174 -0.02700 3.10137 3.13107 -0.02373 -3.11749 0.01773 0.00729 -3.14067 -3.13601 -0.00651 0.01936 -3.13433 0.00347 -3.13034 3.10175 -0.03205 -3.12345 0.00996 0.01222 -3.13755 3.14101 0.01372 0.00565 -3.12164 3.14091 0.00139 0.01172 -3.12780 -0.00207 3.12525 3.13770 -0.01816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000022 0.007569 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.347875e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 18 18 19 19 20 22 22 22 23 23 23 15 22 17 35 20 23 21 39 6 13 27 7 8 24 9 10 12 25 26 11 16 14 15 13 28 29 14 18 30 31 19 17 17 32 21 33 20 34 21 36 37 38 40 41 42 1.4129 1.4793 1.4127 0.9891 1.4156 1.4632 1.3985 0.9945 1.4775 1.4776 1.0281 1.5301 1.5403 1.1237 1.4143 1.4362 1.518 1.1086 1.1066 1.5247 1.4148 1.4921 1.4279 1.5392 1.1076 1.1077 1.4305 1.4122 1.1189 1.1049 1.4263 1.4219 1.4057 1.0991 1.4045 1.0945 1.4018 1.0902 1.422 1.1066 1.1014 1.1026 1.1001 1.1065 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 15 17 20 21 6 6 13 5 5 5 7 7 8 6 6 9 6 6 6 12 12 25 7 7 11 7 7 14 9 9 9 13 13 28 8 8 14 5 5 5 11 11 30 10 10 12 1 1 10 9 9 17 2 2 15 12 12 21 14 14 20 3 3 19 4 4 18 1 1 1 36 36 37 3 3 3 40 40 41 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 35 23 39 13 27 27 7 8 24 8 24 24 9 10 10 12 25 26 25 26 26 11 16 16 14 15 15 13 28 29 28 29 29 14 18 18 11 30 31 30 31 31 12 19 19 10 17 17 17 32 32 15 16 16 21 33 33 20 34 34 19 21 21 18 20 20 36 37 38 37 38 38 40 41 42 41 42 42 116.0027 109.9171 117.2722 107.9812 112.9097 111.2916 113.0752 111.1197 110.6512 111.3523 109.1342 107.0775 107.3577 120.764 117.9251 121.3097 109.0603 108.0129 110.3754 111.6216 110.4056 107.3302 121.2903 119.2658 119.4424 118.4381 118.3184 123.2386 111.6067 110.1677 109.1172 110.2016 108.2817 107.3449 118.7941 120.7749 120.4244 108.0103 112.5578 109.0352 109.3516 110.2277 107.6586 118.7381 122.7211 118.5361 120.3023 119.7345 119.917 120.4506 119.5707 119.9778 117.1833 122.1058 120.7095 120.5825 120.7998 118.6167 120.3346 118.6098 121.0519 126.2083 112.9449 120.8466 120.4869 120.2514 119.2566 110.3107 105.1996 110.4809 109.8887 110.4982 110.3413 105.5355 110.9255 110.9219 109.9833 109.9735 109.4433 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 22 22 15 15 15 35 35 23 23 20 20 20 39 39 13 13 13 27 27 27 6 6 6 27 27 27 5 5 8 8 24 24 5 5 5 7 7 7 24 24 24 6 6 10 10 6 6 9 9 6 6 25 25 26 26 7 7 7 16 16 16 7 7 11 11 7 7 15 15 7 7 14 14 9 9 9 28 28 28 29 29 29 8 8 18 18 8 8 14 14 10 10 12 12 1 1 10 10 9 9 32 32 12 12 33 33 14 14 34 34 3 3 19 1 1 1 1 1 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 15 15 22 22 22 17 17 20 20 23 23 23 21 21 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 10 17 36 37 38 15 16 19 21 40 41 42 18 20 7 8 24 7 8 24 11 30 31 11 30 31 9 10 9 10 9 10 12 25 26 12 25 26 12 25 26 11 16 11 16 14 15 14 15 14 18 14 18 14 18 13 28 29 13 28 29 17 32 17 32 12 19 12 19 1 17 1 17 5 30 31 5 30 31 5 30 31 10 19 10 19 21 33 21 33 20 34 20 34 2 16 2 16 2 15 2 15 4 20 4 20 3 21 3 21 4 18 4 119.6871 -62.7872 -57.6533 -176.1074 64.8149 -177.1991 2.3568 0.7568 -179.3661 -179.7386 61.1802 -60.671 -179.1775 -0.0029 -50.7966 -172.2023 68.4794 -179.213 59.3813 -59.937 68.6031 -52.2179 -171.6107 -163.9131 75.266 -44.1268 16.6649 -163.7361 138.9543 -41.4467 -105.1372 74.4618 -178.6712 59.843 -57.2159 58.7581 -62.7278 -179.7867 -56.971 -178.4568 64.4843 -1.8672 178.5867 178.5475 -0.9986 0.9609 -179.8235 -179.4424 -0.2268 -39.0525 140.017 80.2142 -100.7162 -160.4894 18.5802 18.4889 141.251 -101.1395 -161.9658 -39.2036 78.4059 0.8293 -178.8258 -178.7254 1.6196 22.1956 -157.0038 -156.9788 23.8219 179.1434 1.6222 -1.6814 -179.2025 -49.3266 73.4741 -168.3583 -172.0695 -49.2688 68.8989 70.794 -166.4053 -48.2376 -1.5437 177.6895 179.3833 -1.3834 -178.6238 1.0096 0.4307 -179.936 -179.6713 -0.3687 1.1278 -179.5696 0.2062 -179.3562 177.7415 -1.8209 -178.9657 0.5748 0.688 -179.7715 179.9717 0.7889 0.3305 -178.8523 179.945 0.0767 0.6596 -179.2086 -0.1177 179.067 179.7668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:23,22,11,13,8,16,18,19,9,12,14,6,21,17,20,7,10,15,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOOONCC3CC3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s8;s5s11;s10s12;s1s10;s9;s2s15s16;s12;s14;s3s19;s4s18s20;s1;s3;s6;s8;s8;s5;s11;s11;s13;s13;s16;s18;s19;s2;s22;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684828 0.000000 4.649388 7.292498 0.000000 6.411715 8.897365 2.775595 0.000000 6.153804 6.407949 7.813792 7.274964 0.000000 4.967589 5.673691 6.385601 6.069327 1.471223 0.000000 3.692614 4.153167 6.141741 6.461599 2.503838 1.520950 0.000000 5.132069 6.393416 5.664276 4.898884 2.449271 1.536984 2.510053 0.000000 4.158008 3.652213 7.364613 7.858952 2.855492 2.535456 1.409268 3.747883 0.000000 2.436666 3.688935 4.924883 5.673210 3.786057 2.532852 1.416651 2.885787 2.460327 0.000000 5.662572 4.884702 8.667861 8.852867 2.464974 2.934253 2.533930 4.280503 1.507600 3.841462 0.000000 4.329117 6.146602 4.151984 3.662820 3.792544 2.510272 2.890710 1.512374 4.292028 2.500680 5.208535 0.000000 6.456202 6.155860 8.685283 8.452421 1.463264 2.405255 2.851698 3.755411 2.529313 4.260805 1.528553 4.911975 0.000000 2.961930 4.939418 3.678286 4.190485 4.297345 2.883023 2.502813 2.530390 3.806534 1.483517 5.034725 1.415298 5.108763 0.000000 1.366630 2.400272 5.269931 6.567099 4.902269 3.809380 2.414774 4.251237 2.796878 1.405310 4.303571 3.784135 5.108094 2.539274 0.000000 3.624946 2.372682 7.571166 8.499107 4.241528 3.816979 2.424702 4.871202 1.396890 2.829310 2.513123 5.130935 3.818420 4.312303 2.418659 0.000000 2.337522 1.364012 6.643563 7.933598 5.086846 4.309803 2.789383 5.071362 2.415432 2.442475 3.793354 4.926575 4.935837 3.818619 1.397124 1.391014 0.000000 5.254839 7.359758 3.654826 2.378843 4.913139 3.747691 4.288596 2.520528 5.692438 3.796173 6.563069 1.402764 6.127217 2.449761 4.968254 6.511881 6.208582 0.000000 2.831525 5.295234 2.383325 3.666425 5.685779 4.247818 3.790038 3.804814 4.985748 2.541600 6.311515 2.413737 6.450239 1.406126 3.042816 5.236616 4.432466 2.785365 0.000000 4.115219 6.666387 1.363289 2.391821 6.479140 5.070242 4.934234 4.301091 6.226758 3.821089 7.461549 2.788892 7.408373 2.443886 4.430462 6.592150 5.823655 2.405831 1.398085 0.000000 5.169893 7.582544 2.389629 1.361776 6.158030 4.872527 5.136376 3.803346 6.524181 4.311676 7.571070 2.423360 7.272787 2.828753 5.229269 7.138388 6.585292 1.391197 2.418152 1.390387 0.000000 1.424281 3.239647 4.936823 6.607566 6.756181 5.671618 4.462567 5.572044 4.910824 3.272976 6.352799 4.791464 7.199961 3.606201 2.378186 4.352826 3.125422 5.588129 3.429403 4.486122 5.462436 0.000000 4.952019 7.629469 1.425861 3.393680 8.664286 7.283541 6.926737 6.447774 8.092719 5.637396 9.444065 4.976115 9.584823 4.481233 5.793937 8.172659 7.134415 4.462854 3.222960 2.378315 3.227823 4.846606 0.000000 5.287008 6.065399 6.303888 6.004980 2.096203 1.100184 2.119200 2.156973 3.062157 2.927665 3.417930 2.772353 2.688716 3.106919 4.182144 4.280906 4.726385 3.839932 4.306361 5.049143 4.861957 6.186497 7.368147 0.000000 5.239752 6.395963 6.088386 5.312776 2.698448 2.187034 2.832065 1.098415 3.889069 3.191775 4.375847 2.126337 4.038300 2.989130 4.399738 4.923894 5.132757 3.021874 4.237280 4.748757 4.261050 5.417327 6.659745 3.079303 0.000000 6.165145 7.454495 6.123109 4.886015 2.694632 2.164713 3.456251 1.097573 4.619733 3.916913 4.914605 2.150455 4.074652 3.405654 5.305698 5.836571 6.118475 2.633953 4.543173 4.784344 4.009432 6.618094 6.967567 2.461993 1.771564 0.000000 6.975249 7.382505 8.134644 7.282398 1.019686 2.048047 3.371478 2.675281 3.835071 4.556021 3.349463 4.075089 2.044292 4.825058 5.768679 5.229676 6.047305 4.981439 6.169028 6.792621 6.290012 7.589726 9.043808 2.337727 3.037816 2.487033 0.000000 6.137361 4.977089 9.355355 9.705547 3.393939 3.833161 3.342295 5.267499 2.144664 4.543937 1.096450 6.108717 2.150106 5.813766 4.803602 2.715795 4.068737 7.466058 7.006194 8.208598 8.410703 6.930814 10.173886 4.101170 5.443075 5.871359 4.167586 0.000000 6.038643 5.128866 9.197642 9.305102 2.821413 3.508410 3.119331 4.618442 2.120834 4.351219 1.097508 5.645915 2.157360 5.535718 4.731653 2.874662 4.142690 6.984411 6.836948 7.972748 8.037535 6.507244 9.850958 4.207576 4.451255 5.261213 3.698927 1.772567 0.000000 6.612368 6.377714 8.614412 8.447042 2.109527 2.636393 3.129281 4.082287 2.918412 4.434972 2.172318 5.065347 1.097640 5.209376 5.290410 4.131894 5.170666 6.222283 6.457658 7.388829 7.290654 7.530978 9.635662 2.450759 4.612488 4.311110 2.415091 2.411839 3.060383 0.000000 7.480069 7.014919 9.714230 9.325789 2.098390 3.355356 3.894838 4.544643 3.452466 5.310359 2.152065 5.829663 1.095697 6.136185 6.127015 4.644585 5.856895 6.982288 7.498363 8.416382 8.194091 8.156184 10.596764 3.644515 4.709461 4.709983 2.352098 2.539472 2.398543 1.760265 0.000000 4.490155 2.611109 8.620022 9.585609 4.863275 4.687025 3.410125 5.821672 2.153238 3.916801 2.708112 6.188168 4.180881 5.399697 3.405396 1.087542 2.154792 7.577233 6.304392 7.668928 8.225191 5.131435 9.192107 5.134839 5.819368 6.746158 5.843349 2.560032 2.898333 4.513821 4.826246 0.000000 6.282920 8.281851 4.534038 2.611748 5.018224 4.089046 4.919031 2.721113 6.291898 4.662490 6.970301 2.163086 6.341077 3.433697 5.909838 7.244906 7.081756 1.087612 3.872967 3.389954 2.148207 6.559184 5.274885 4.184188 3.146523 2.411292 4.887683 7.911807 7.336014 6.466369 7.077527 8.279587 0.000000 2.229978 4.776950 2.554705 4.503944 6.349485 4.920095 4.183117 4.710169 5.178691 2.818843 6.603603 3.418240 6.932913 2.187795 2.814689 5.154593 4.141775 3.866171 1.084191 2.114127 3.371178 2.987121 3.255743 4.943873 5.110957 5.516551 6.922759 7.179828 7.154521 6.896503 8.008811 6.164592 4.953519 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0.51096 0.17199 0.49353 0.14976 0.51816 0.26238 0.51845 0.25664 0.51774 0.24395 0.48793 0.14366 0.51673 0.24350 0.51775 0.25417 0.51995 0.26735 1.6067 -0.3948 -1.6249 2.3190 -106.6519 -127.9657 -138.5168 6.4988 8.1325 9.5776 17.7262 -3.5876 -14.1387 6.4988 8.1325 9.5776 -0.6454 26.7642 6.6971 37.4891 -85.0731 -1.4602 0.5346 -6.4152 -8.1363 -0.6001 -5447.3176 -3026.0069 -344.0102 5.6914 49.3224 -11.8605 48.0577 -17.1997 -12.7593 -1438.0296 -1199.7317 -591.0582 57.3350 28.5277 -34.9646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,11,13,8,16,18,19,9,12,14,6,21,17,20,7,10,15,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOOONCC3CC3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s8;s5s11;s10s12;s1s10;s9;s2s15s16;s12;s14;s3s19;s4s18s20;s1;s3;s6;s8;s8;s5;s11;s11;s13;s13;s16;s18;s19;s2;s22;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768227 0.000000 4.795560 7.516431 0.000000 6.436570 9.000600 2.680152 0.000000 6.204783 6.473418 7.868388 7.321240 0.000000 5.005926 5.759868 6.416978 6.073901 1.477487 0.000000 3.759590 4.230558 6.264373 6.522655 2.480600 1.530115 0.000000 5.137199 6.423408 5.744064 4.981010 2.482079 1.540300 2.501766 0.000000 4.261532 3.754339 7.517453 7.927697 2.815763 2.560347 1.414312 3.724380 0.000000 2.463899 3.734190 5.072002 5.741017 3.787917 2.542080 1.436189 2.879341 2.484757 0.000000 5.785786 5.005208 8.812899 8.931123 2.441073 2.989208 2.562249 4.290067 1.524739 3.888117 0.000000 4.333293 6.199492 4.226981 3.726029 3.804588 2.490762 2.904483 1.517982 4.304605 2.514951 5.243099 0.000000 6.537175 6.251062 8.753283 8.501505 1.477596 2.462915 2.866143 3.815202 2.534245 4.291982 1.539208 4.951174 0.000000 2.958941 4.987963 3.792601 4.249692 4.298471 2.863663 2.515907 2.538187 3.828340 1.492058 5.075848 1.430489 5.130321 0.000000 1.412863 2.419275 5.473607 6.654885 4.924572 3.849165 2.459073 4.251160 2.848915 1.427873 4.373240 3.812251 5.161406 2.569161 0.000000 3.741648 2.466261 7.767642 8.588471 4.223802 3.852349 2.440971 4.854012 1.414803 2.852379 2.539141 5.154098 3.832264 4.343324 2.457540 0.000000 2.451734 1.412663 6.871926 8.037969 5.088455 4.348585 2.818750 5.063817 2.448161 2.466988 3.837221 4.959399 4.964655 3.857931 1.421950 1.405704 0.000000 5.256267 7.421809 3.670440 2.433340 4.925141 3.718292 4.305145 2.547976 5.710510 3.818019 6.597447 1.412175 6.156127 2.467084 5.007411 6.546060 6.256134 0.000000 2.809658 5.342221 2.512600 3.729758 5.687436 4.226855 3.809110 3.841020 5.018100 2.561489 6.356161 2.455593 6.455674 1.426288 3.085524 5.281569 4.489584 2.827349 0.000000 4.091329 6.716962 1.415591 2.445746 6.472695 5.031364 4.945694 4.335653 6.251433 3.837309 7.496197 2.818096 7.402473 2.453303 4.471828 6.635152 5.882331 2.438629 1.401753 0.000000 5.169501 7.653964 2.365515 1.398460 6.164611 4.840197 5.159642 3.840034 6.556098 4.342590 7.613711 2.446413 7.287728 2.851258 5.283401 7.190675 6.653763 1.404467 2.455867 1.422046 0.000000 1.479264 2.940600 5.517288 7.152841 7.098683 6.018586 4.749010 5.975149 5.089887 3.556621 6.564952 5.241921 7.476215 4.018280 2.452952 4.388623 3.073299 6.090272 3.854660 4.948479 5.974841 0.000000 4.417902 7.070543 1.463159 4.142520 8.562645 7.088288 6.649154 6.640481 7.744500 5.332019 9.141786 5.150541 9.271839 4.344382 5.369752 7.743881 6.676811 4.892158 2.919054 2.458229 3.712673 5.075210 0.000000 5.262731 6.161979 6.171969 5.861351 2.157483 1.123718 2.147990 2.160561 3.160257 2.906613 3.569242 2.674740 2.821936 2.995347 4.210820 4.372859 4.787998 3.698346 4.155698 4.860852 4.688073 6.456630 6.839338 0.000000 5.199473 6.312092 6.261497 5.530323 2.708993 2.158174 2.737003 1.108640 3.740841 3.117215 4.272488 2.184849 4.041644 3.005898 4.304568 4.774119 5.004918 3.164943 4.314592 4.869179 4.413029 5.788728 7.115326 3.073082 0.000000 6.190180 7.510762 6.191723 4.963574 2.724085 2.187267 3.472206 1.106643 4.615943 3.941719 4.929613 2.168028 4.146814 3.438220 5.336496 5.841761 6.138001 2.657091 4.602799 4.835696 4.048100 7.040190 7.239975 2.525748 1.784560 0.000000 7.043054 7.476759 8.185854 7.322541 1.028051 2.083974 3.385138 2.705534 3.834734 4.588447 3.354170 4.093024 2.104976 4.847744 5.821726 5.246334 6.082051 4.988770 6.194755 6.801408 6.297351 7.960617 9.008744 2.473009 3.037388 2.511147 0.000000 6.250538 5.063567 9.519651 9.811201 3.406735 3.928878 3.387823 5.317597 2.171653 4.600856 1.107593 6.177271 2.184801 5.873597 4.868514 2.717416 4.090223 7.534775 7.059551 8.257762 8.479971 7.045282 9.729513 4.316955 5.360990 5.947172 4.235505 0.000000 6.220525 5.328103 9.367658 9.370521 2.756899 3.522049 3.149596 4.561960 2.158234 4.410265 1.107662 5.645386 2.160024 5.578583 4.833959 2.960851 4.242339 6.985959 6.906549 8.023234 8.069924 6.788591 9.739703 4.312679 4.280241 5.173452 3.603878 1.784706 0.000000 6.608821 6.389843 8.613747 8.474090 2.168793 2.712371 3.113764 4.188934 2.894935 4.422750 2.182304 5.111993 1.118896 5.195225 5.286297 4.091550 5.134863 6.255968 6.399654 7.328404 7.281485 7.707313 9.077934 2.613589 4.659667 4.481804 2.607697 2.453204 3.078159 0.000000 7.593207 7.151952 9.778676 9.363959 2.113985 3.402730 3.923710 4.594960 3.482377 5.357617 2.183090 5.863344 1.104869 6.165318 6.204815 4.692038 5.917484 7.001185 7.513776 8.413488 8.202569 8.469580 10.345347 3.758566 4.724118 4.750579 2.364067 2.585801 2.423925 1.795181 0.000000 4.624226 2.716760 8.830887 9.686637 4.853785 4.735658 3.436519 5.815832 2.178196 3.951451 2.732308 6.222913 4.195633 5.442315 3.452110 1.099118 2.174410 7.622837 6.359367 7.722876 8.289062 5.114353 8.741386 5.250629 5.677251 6.758167 5.864712 2.533224 3.005610 4.470452 4.879029 0.000000 6.296502 8.356961 4.519983 2.649478 5.059184 4.084060 4.952656 2.773387 6.322566 4.698787 7.019035 2.185204 6.397863 3.463918 5.959039 7.290035 7.138278 1.094527 3.921698 3.424860 2.154767 7.078722 5.837892 4.082100 3.335587 2.444602 4.911658 8.000225 7.335099 6.549386 7.118082 8.336122 0.000000 2.123173 4.739923 2.808060 4.617556 6.295070 4.859721 4.140154 4.706065 5.144829 2.770945 6.581927 3.438955 6.875698 2.170687 2.778985 5.125746 4.123753 3.917467 1.090174 2.174828 3.449140 3.239581 2.629345 4.782086 5.110706 5.554031 6.909641 7.160861 7.167946 6.768827 7.965436 6.144173 5.011856 0.000000 3.749610 0.989055 8.472302 9.895189 6.720041 6.194347 4.681020 6.996924 3.917012 4.443549 4.940478 6.935205 6.304875 5.794579 3.251221 2.510663 1.981360 8.214474 6.251597 7.639645 8.531333 3.868198 8.031043 6.618066 6.851586 8.061748 7.741733 4.815690 5.207813 6.457997 7.112108 2.334793 9.109648 5.681069 0.000000 2.132904 3.546589 5.590746 6.874438 6.791816 5.779587 4.634378 5.528774 5.057293 3.527126 6.464152 4.890217 7.327492 3.879688 2.728308 4.538848 3.415579 5.709983 3.911542 4.898125 5.719395 1.106625 5.401670 6.362119 5.177792 6.567630 7.613075 7.078532 6.544436 7.696577 8.270649 5.302779 6.613029 3.581665 4.403637 0.000000 2.062887 3.793278 5.201081 7.107997 8.013128 6.841911 5.650787 6.691588 6.097488 4.349473 7.594885 5.766271 8.440905 4.533412 3.336916 5.415669 4.059114 6.416375 4.022216 4.915169 6.060694 1.101357 4.556604 7.185190 6.569608 7.712898 8.832506 8.066714 7.860455 8.609247 9.459827 6.138560 7.430896 3.282252 4.714188 1.807445 0.000000 2.132010 2.276253 6.564484 8.217335 7.425113 6.483859 5.084478 6.627617 5.121703 4.087029 6.528470 6.066162 7.619045 4.835619 2.781335 4.160879 2.860653 7.031323 4.811837 5.983020 7.004349 1.102640 6.040599 6.964080 6.384253 7.722056 8.354324 6.874576 6.702470 7.869945 8.568012 4.679301 8.003890 4.148037 3.087338 1.815218 1.809166 0.000000 6.469923 9.137963 2.117023 0.994526 8.078758 6.760410 7.053173 5.761990 8.433964 6.125750 9.532638 4.396552 9.188650 4.649890 6.879982 8.971076 8.290883 3.239748 3.835086 2.438309 1.950249 7.149465 3.516008 6.505076 6.305261 5.846420 8.146633 10.365186 10.012290 9.108562 10.099494 10.068043 3.609157 4.547538 10.066371 6.968819 6.956971 8.230245 0.000000 5.432065 8.050861 2.052623 4.537061 9.610210 8.135402 7.742205 7.633735 8.842967 6.431144 10.236372 6.126010 10.338684 5.410755 6.445474 8.826067 7.732427 5.709760 3.991550 3.341367 4.417479 5.973548 1.100093 7.849568 8.114002 8.168481 10.017200 10.817052 10.838048 10.119928 11.407581 9.811295 6.571962 3.723843 9.009545 6.305087 5.327695 6.919145 3.728605 0.000000 4.239685 6.708446 2.126409 4.660473 8.313153 6.842692 6.354201 6.626299 7.377657 5.097087 8.752972 5.200203 8.877995 4.268627 5.099301 7.350411 6.322083 5.116943 2.905735 2.771752 4.077376 5.134953 1.106496 6.474578 7.202952 7.251312 8.786104 9.245291 9.447989 8.571922 9.964340 8.313179 6.101813 2.436161 7.626111 5.622714 4.715321 5.999529 4.129410 1.807352 0.000000 3.769551 6.429419 2.126548 4.670182 8.543252 7.095507 6.475439 6.642560 7.479959 5.075935 8.938952 5.203949 9.234800 4.255597 4.894557 7.335036 6.164612 5.126072 2.889456 2.768162 4.081577 4.180496 1.106734 7.005639 6.961924 7.358507 9.079659 9.528273 9.454925 9.140392 10.313247 8.301356 6.118539 2.398387 7.407469 4.511854 3.553767 5.150116 4.139484 1.807438 1.806783 0.000000 0.3670251 0.1996806 0.1357752 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= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 13652 LenP2D= 43360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.10D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -1051.22680086357 -1051.32651651437 -0.099715650797 -1051.52875903300 -0.202242518630 -1051.54731966570 -0.018560632709 -1051.56306036855 -0.015740702843 -1051.56538964395 -0.002329275402 -1051.56543954215 -0.000049898195 -1051.56545239239 -0.000012850242 -1051.56545405553 -0.000001663145 -1051.56542522336 0.000028832173 -1051.56542562554 -0.000000402183 -1051.56542558160 0.000000043941 -1051.56542576398 -0.000000182379 -1051.56542577605 -0.000000012069 -1051.56542577640 -0.000000000357 -1051.56542577646 -0.000000000051 -1051.56542577649 -0.000000000035 -1051.56542577645 0.000000000040 -1051.56542578 18 1.048036080769e+03 -6.386853323244e+03 2.321693178763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.32129206e-01 -1.55341269e-01 -6.39276954e-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 8 8 8 8 7 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 -0.028398596 -0.014820302 0.026599849 -0.016416169 -0.030933887 -0.001687671 -0.030581255 -0.002559874 0.034698109 -0.017125375 0.022423776 -0.007902960 0.004104057 -0.008711013 -0.008451573 -0.008827816 0.000468428 -0.012316149 0.008001314 0.009487592 0.002097662 -0.004018417 -0.004110315 0.006223045 -0.003287517 0.007274797 -0.003099503 -0.005181795 0.007923668 0.000777492 -0.001456682 0.002171145 0.001276417 0.000366687 0.010501689 -0.004240861 0.008956469 0.002404864 -0.003086712 0.007263662 -0.006171259 0.001489578 0.008587132 -0.000559816 -0.007064494 0.004297355 0.007959472 0.002384207 0.015029665 0.019245949 0.001854399 0.010653222 0.005090960 -0.000537987 -0.005412527 -0.002638501 0.005887010 0.037862580 -0.005548713 -0.006362245 0.007237626 0.006376618 -0.004162952 -0.003758740 -0.006540024 -0.015632945 -0.007772839 -0.011807781 -0.011341024 -0.007787574 0.001192835 0.013300508 0.007835987 0.000140597 -0.004894032 -0.001284349 0.005770211 -0.000816788 -0.003250366 0.009558560 -0.003212090 0.006152758 -0.002144058 0.002955079 0.003870737 0.001651805 -0.005519664 0.001287082 -0.002866859 0.014773968 0.004617496 0.004468421 -0.002157544 0.007825921 -0.002767963 0.000408668 -0.002024338 0.004403239 -0.000410879 0.004485384 -0.005852096 -0.000678598 0.013547745 -0.005793754 0.000153780 -0.001415784 0.006891285 -0.006551940 -0.004342223 -0.003475582 0.003010395 0.006705891 -0.004083946 -0.004816214 -0.014787151 -0.009901297 0.008890450 -0.003411138 -0.001899121 0.004276180 0.004486395 -0.005446532 -0.005889529 -0.002634513 0.003226784 -0.010222440 0.037862580 0.009924485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1051.59647466532 -1051.59652069435 -0.000046029023 -1051.59651874469 0.000001949661 -1051.59658559142 -0.000066846731 -1051.59658603326 -0.000000441847 -1051.59658595241 0.000000080850 -1051.59658622378 -0.000000271364 -1051.59658622943 -0.000000005654 -1051.59658622988 -0.000000000443 -1051.59658622996 -0.000000000088 -1051.59658623004 -0.000000000073 -1051.59658623 11 1.046552951721e+03 -6.335323510217e+03 2.297099549423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.796714 -18.794233 -18.779452 -18.772704 -13.978327 -9.963088 -9.955814 -9.953957 -9.952030 -9.951795 -9.931966 -9.927187 -9.919251 -9.913848 -9.909123 -9.905269 -9.904137 -9.902390 -9.901709 -9.895722 -9.892958 -9.892341 -9.891345 -0.976757 -0.973381 -0.950341 -0.942583 -0.833339 -0.783591 -0.765490 -0.723555 -0.698849 -0.686231 -0.675973 -0.653423 -0.644776 -0.626087 -0.605684 -0.571509 -0.560510 -0.558010 -0.540599 -0.517243 -0.499816 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2.882706 2.795059 2.791566 2.689692 2.776954 2.615710 2.806659 2.644411 2.695885 2.689260 2.870579 2.795384 2.842110 2.712335 2.884726 2.809801 2.785794 2.953941 2.866071 2.935527 2.905196 3.060381 3.037563 3.151915 2.986421 3.103452 2.870243 3.026231 2.964470 2.916509 3.020395 3.590005 5.110768 5.131976 5.233267 5.406649 57.409636 57.406674 57.390707 57.392744 57.410779 57.414871 57.409268 57.407057 57.411800 57.407393 57.391842 57.388155 57.402094 57.399721 57.398217 57.396837 57.384952 57.391981 80.072429 105.845333 105.845530 105.841505 105.840765 1.046552951721D+03 PT7004.400S 2017-04-25T19:55:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N 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 -0.281364 -0.405532 -0.287195 -0.405505 -0.288435 -0.266410 0.058682 -0.668263 0.428955 0.141221 -0.525726 0.443726 -0.464749 0.148526 0.012470 -0.691125 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1.05439 1.07230 1.08073 1.08906 1.10316 1.11636 1.11809 1.12505 1.13960 1.14698 1.15811 1.17800 1.19175 1.19867 1.20884 1.22286 1.23938 1.25886 1.27240 1.28374 1.35128 1.36060 1.37256 1.38751 1.46392 1.47287 1.59479 1.73953 1.74363 1.76748 1.80999 22.28322 22.45199 22.51384 22.53553 22.54626 22.56153 22.61226 22.61986 22.64334 22.66011 22.67561 22.70002 22.73082 22.73886 22.74666 22.75938 22.82539 22.84545 31.53679 41.52358 41.53387 41.55697 41.57441 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 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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 42 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 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 N 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|42 H 1S|2S 1.13231 0.85944 0.93787 0.91526 1.16844 1.16380 1.10030 0.38419 0.32394 0.33118 1.13230 0.85944 0.94646 0.90372 1.09560 1.04165 1.31707 0.29916 0.31846 0.53471 1.13228 0.85946 0.93589 0.90537 1.10573 1.03504 1.29899 0.34404 0.23778 0.47098 1.13230 0.85945 0.94810 0.89949 0.98411 1.17733 1.29487 0.22381 0.39673 0.51395 1.15935 0.83098 0.82952 0.79162 0.91995 0.93554 1.19052 0.09879 0.14529 0.43380 1.17433 0.81401 0.72479 0.61810 0.83071 0.85810 0.91197 0.01714 0.12940 0.15483 1.17432 0.81368 0.74495 0.46613 0.91128 0.89339 0.79553 -0.01531 -0.06678 0.21308 1.17424 0.81409 0.72155 0.68303 0.87532 0.90561 0.90421 0.18476 0.22173 0.18290 1.17436 0.81382 0.75027 0.42087 0.90947 0.90687 0.77526 -0.18605 -0.18099 0.19798 1.17432 0.81371 0.74380 0.52118 0.91270 0.90347 0.79236 -0.09530 -0.12169 0.23140 1.17425 0.81414 0.72402 0.64209 0.88647 0.87487 0.92060 0.17632 0.10025 0.20120 1.17436 0.81378 0.74942 0.42228 0.90838 0.89919 0.78093 -0.08449 -0.26481 0.15997 1.17433 0.81424 0.72950 0.64046 0.85181 0.89011 0.88681 0.11781 0.14883 0.18751 1.17429 0.81377 0.74064 0.51516 0.89506 0.90626 0.81460 -0.09777 -0.11055 0.17666 1.17434 0.81382 0.75553 0.38589 0.81703 0.87368 0.86393 0.07120 -0.00151 0.22545 1.17427 0.81401 0.73730 0.58604 0.90749 0.91776 0.82661 0.19026 0.19113 0.29096 1.17440 0.81386 0.76648 0.33244 0.95810 0.75306 0.83303 -0.05038 0.00218 0.20708 1.17429 0.81401 0.74305 0.57461 0.90627 0.92949 0.81151 0.17290 0.23127 0.26451 1.17428 0.81389 0.74388 0.58176 0.89516 0.95385 0.79655 0.04956 0.20879 0.26394 1.17436 0.81391 0.76091 0.33717 0.81702 0.88558 0.85771 0.02086 -0.06569 0.21303 1.17439 0.81393 0.76824 0.34001 0.81376 0.89980 0.83620 -0.00695 0.04305 0.18875 1.17438 0.81430 0.74772 0.68934 0.98118 0.88755 0.75558 0.20891 0.16050 0.10043 1.17436 0.81431 0.74910 0.68502 0.97950 0.70311 0.94858 0.22060 0.06611 0.18272 0.51018 0.26458 0.50723 0.24672 0.51474 0.26540 0.50699 0.23390 0.51293 0.28268 0.51037 0.25442 0.51273 0.29623 0.51666 0.26735 0.51366 0.26288 0.51258 0.22748 0.50814 0.17874 0.48419 0.15837 0.51256 0.26960 0.51499 0.26556 0.50883 0.22781 0.47237 0.14847 0.51329 0.24903 0.51142 0.25803 0.51151 0.26102 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 O O O O N 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 -0.316716 -0.448588 -0.325562 -0.430141 -0.335353 -0.233372 0.069731 -0.667445 0.418138 0.124056 -0.514197 0.440978 -0.441418 0.171888 0.020628 -0.635833 0.209753 -0.621904 -0.481663 0.185135 0.128824 -0.519893 -0.523392 0.225246 0.246053 0.219860 0.259104 0.204388 0.235209 0.191039 0.215986 0.223462 0.259938 0.313112 0.357435 0.217841 0.219450 0.263362 0.379155 0.237686 0.230550 0.227469 0.00000 9.50675508e-01 -9.00261061e-01 2.30462181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4164 -2.2882 0.5858 3.3791 -114.7323 -122.6996 -135.5800 9.6297 -0.5454 6.0851 9.6050 1.6377 -11.2427 9.6297 -0.5454 6.0851 49.1777 -27.3492 51.6547 49.3143 -106.6719 51.1408 2.1086 -21.1236 11.5356 10.3586 -5608.2583 -3153.1571 -438.6023 119.1844 -130.3574 47.2422 -26.4947 -69.4736 -84.6033 -1444.6625 -1161.3594 -627.6090 -10.7266 -6.8713 15.3151 0 -1051.5965862 7.312E-9 4.227E-5 7.1410935,1.2175773,-8.3586708,7.159468,-0.4054887,4.5241182 C01 [X(C18H19N1O4)] 0.9506755 -0.9002611 0.2304622 @ -0.000058306 0.000047124 -0.000036814 -0.000046126 0.000026251 -0.000004069 -0.000005398 -0.000037727 -0.000035050 -0.000019307 0.000009213 0.000000757 0.000031683 -0.000086192 0.000095356 0.000048198 0.000014492 -0.000108325 -0.000066829 0.000020022 -0.000006248 -0.000017377 -0.000012379 -0.000004741 0.000022801 -0.000076975 -0.000004211 0.000053866 0.000132938 0.000063307 -0.000015832 -0.000007772 -0.000003271 -0.000032092 0.000033459 -0.000020740 -0.000072780 0.000068823 -0.000075472 0.000005799 -0.000098898 0.000037539 -0.000014179 -0.000168659 -0.000039547 -0.000013781 0.000116851 0.000012626 0.000105573 0.000007107 0.000000862 0.000050796 -0.000015811 0.000012899 0.000045804 0.000055890 -0.000014458 -0.000052245 -0.000042444 0.000002331 0.000032780 0.000047103 0.000003593 -0.000031521 -0.000019418 0.000062207 -0.000084388 0.000086585 0.000018524 -0.000032453 -0.000006923 0.000058671 0.000018951 0.000015153 -0.000005405 -0.000004998 0.000014914 0.000006781 -0.000006717 0.000007653 -0.000027729 0.000017124 -0.000014296 -0.000001626 0.000012864 0.000001506 -0.000010594 0.000010459 -0.000015071 0.000042577 0.000000912 0.000011728 -0.000009024 0.000002661 -0.000028647 0.000001109 -0.000014050 0.000009667 0.000001929 0.000003173 0.000008128 -0.000000227 0.000043364 -0.000019381 0.000014483 0.000005060 0.000016251 -0.000030198 0.000013638 -0.000014179 0.000013872 0.000002928 0.000006107 -0.000033887 -0.000010098 -0.000008391 0.000002432 0.000006583 -0.000008586 0.000015626 0.000044298 -0.000046060 0.000013144 0.000019163 -0.000029154 -0.000008986 294.1968999999998 AuxInfo=1/0/N:23,22,11,13,8,16,18,19,9,12,14,6,21,17,20,7,10,15,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOOONCC3CC3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s8;s5s11;s10s12;s1s10;s9;s2s15s16;s12;s14;s3s19;s4s18s20;s1;s3;s6;s8;s8;s5;s11;s11;s13;s13;s16;s18;s19;s2;s22;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000022179 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,11,13,8,16,18,19,9,12,14,6,21,17,20,7,10,15,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOOONCC3CC3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s8;s5s11;s10s12;s1s10;s9;s2s15s16;s12;s14;s3s19;s4s18s20;s1;s3;s6;s8;s8;s5;s11;s11;s13;s13;s16;s18;s19;s2;s22;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8267.inp" -scrdir="/scratch/" chk=000022179-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022179 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 16 16 16 16 14 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 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 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 2 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 (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| 0.000157 0.000048 0.028017 0.006546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.0744043838 268 628 268 83 83 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 42 42 42 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,11,13,8,16,18,19,9,12,14,6,21,17,20,7,10,15,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOOONCC3CC3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s8;s5s11;s10s12;s1s10;s9;s2s15s16;s12;s14;s3s19;s4s18s20;s1;s3;s6;s8;s8;s5;s11;s11;s13;s13;s16;s18;s19;s2;s22;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768226 0.000000 4.795561 7.516430 0.000000 6.436571 9.000600 2.680152 0.000000 6.204782 6.473417 7.868388 7.321241 0.000000 5.005926 5.759868 6.416978 6.073901 1.477487 0.000000 3.759590 4.230558 6.264372 6.522655 2.480600 1.530115 0.000000 5.137199 6.423407 5.744064 4.981010 2.482079 1.540299 2.501766 0.000000 4.261531 3.754339 7.517453 7.927698 2.815763 2.560348 1.414313 3.724380 0.000000 2.463899 3.734190 5.072001 5.741017 3.787917 2.542081 1.436189 2.879341 2.484757 0.000000 5.785786 5.005208 8.812899 8.931124 2.441073 2.989209 2.562250 4.290067 1.524739 3.888118 0.000000 4.333293 6.199492 4.226981 3.726030 3.804588 2.490762 2.904482 1.517982 4.304605 2.514950 5.243099 0.000000 6.537175 6.251061 8.753283 8.501505 1.477596 2.462915 2.866143 3.815201 2.534245 4.291982 1.539208 4.951174 0.000000 2.958941 4.987962 3.792601 4.249692 4.298471 2.863664 2.515907 2.538187 3.828340 1.492057 5.075849 1.430489 5.130321 0.000000 1.412863 2.419275 5.473607 6.654885 4.924571 3.849165 2.459072 4.251159 2.848915 1.427873 4.373240 3.812250 5.161405 2.569161 0.000000 3.741648 2.466261 7.767643 8.588472 4.223802 3.852350 2.440972 4.854012 1.414803 2.852379 2.539141 5.154098 3.832264 4.343324 2.457540 0.000000 2.451734 1.412662 6.871925 8.037969 5.088455 4.348586 2.818750 5.063817 2.448161 2.466988 3.837221 4.959399 4.964655 3.857931 1.421950 1.405704 0.000000 5.256267 7.421809 3.670439 2.433340 4.925141 3.718292 4.305145 2.547977 5.710510 3.818018 6.597447 1.412176 6.156127 2.467084 5.007411 6.546061 6.256134 0.000000 2.809658 5.342221 2.512600 3.729759 5.687437 4.226856 3.809110 3.841021 5.018101 2.561490 6.356161 2.455593 6.455675 1.426288 3.085524 5.281570 4.489584 2.827349 0.000000 4.091330 6.716962 1.415590 2.445747 6.472695 5.031364 4.945694 4.335653 6.251434 3.837309 7.496197 2.818096 7.402473 2.453303 4.471828 6.635153 5.882331 2.438628 1.401753 0.000000 5.169501 7.653963 2.365514 1.398460 6.164612 4.840197 5.159642 3.840034 6.556099 4.342590 7.613711 2.446414 7.287728 2.851258 5.283401 7.190675 6.653763 1.404467 2.455867 1.422045 0.000000 1.479265 2.940600 5.517288 7.152841 7.098684 6.018586 4.749011 5.975150 5.089888 3.556621 6.564953 5.241921 7.476215 4.018279 2.452953 4.388624 3.073299 6.090272 3.854660 4.948479 5.974840 0.000000 4.417903 7.070543 1.463159 4.142521 8.562646 7.088289 6.649155 6.640482 7.744501 5.332019 9.141787 5.150542 9.271840 4.344383 5.369752 7.743882 6.676811 4.892158 2.919054 2.458230 3.712673 5.075210 0.000000 5.262731 6.161979 6.171968 5.861351 2.157483 1.123718 2.147990 2.160560 3.160258 2.906613 3.569243 2.674739 2.821936 2.995348 4.210820 4.372860 4.787999 3.698345 4.155698 4.860852 4.688072 6.456630 6.839339 0.000000 5.199472 6.312091 6.261497 5.530323 2.708993 2.158174 2.737003 1.108640 3.740841 3.117214 4.272488 2.184848 4.041644 3.005898 4.304567 4.774119 5.004918 3.164943 4.314593 4.869178 4.413030 5.788728 7.115327 3.073081 0.000000 6.190180 7.510761 6.191722 4.963575 2.724085 2.187267 3.472206 1.106643 4.615943 3.941719 4.929613 2.168028 4.146814 3.438220 5.336495 5.841761 6.138001 2.657091 4.602799 4.835696 4.048100 7.040191 7.239975 2.525747 1.784561 0.000000 7.043053 7.476758 8.185853 7.322541 1.028051 2.083974 3.385137 2.705533 3.834733 4.588446 3.354170 4.093024 2.104975 4.847744 5.821725 5.246333 6.082051 4.988770 6.194755 6.801408 6.297351 7.960617 9.008745 2.473009 3.037388 2.511147 0.000000 6.250538 5.063567 9.519651 9.811202 3.406735 3.928878 3.387823 5.317597 2.171653 4.600857 1.107593 6.177272 2.184801 5.873598 4.868514 2.717416 4.090224 7.534776 7.059552 8.257762 8.479971 7.045283 9.729514 4.316956 5.360990 5.947172 4.235505 0.000000 6.220525 5.328103 9.367658 9.370522 2.756898 3.522049 3.149596 4.561959 2.158234 4.410265 1.107661 5.645386 2.160024 5.578583 4.833959 2.960851 4.242340 6.985960 6.906549 8.023234 8.069924 6.788592 9.739704 4.312679 4.280241 5.173452 3.603878 1.784706 0.000000 6.608820 6.389842 8.613746 8.474090 2.168793 2.712371 3.113763 4.188933 2.894935 4.422750 2.182305 5.111993 1.118897 5.195225 5.286296 4.091549 5.134863 6.255968 6.399655 7.328404 7.281485 7.707313 9.077934 2.613589 4.659667 4.481804 2.607697 2.453205 3.078159 0.000000 7.593207 7.151952 9.778676 9.363960 2.113985 3.402730 3.923710 4.594960 3.482378 5.357617 2.183091 5.863345 1.104870 6.165318 6.204815 4.692038 5.917485 7.001185 7.513777 8.413489 8.202570 8.469581 10.345348 3.758566 4.724119 4.750579 2.364067 2.585802 2.423925 1.795182 0.000000 4.624226 2.716760 8.830886 9.686637 4.853784 4.735657 3.436519 5.815831 2.178195 3.951451 2.732308 6.222913 4.195632 5.442315 3.452110 1.099117 2.174411 7.622836 6.359367 7.722876 8.289062 5.114353 8.741387 5.250629 5.677250 6.758167 5.864711 2.533224 3.005609 4.470452 4.879029 0.000000 6.296502 8.356960 4.519982 2.649479 5.059184 4.084059 4.952656 2.773387 6.322566 4.698786 7.019035 2.185203 6.397863 3.463918 5.959038 7.290035 7.138277 1.094527 3.921698 3.424860 2.154767 7.078721 5.837892 4.082100 3.335587 2.444602 4.911658 8.000225 7.335098 6.549386 7.118082 8.336121 0.000000 2.123173 4.739922 2.808060 4.617556 6.295070 4.859721 4.140154 4.706065 5.144829 2.770945 6.581927 3.438955 6.875697 2.170687 2.778985 5.125747 4.123753 3.917466 1.090173 2.174828 3.449139 3.239581 2.629345 4.782086 5.110706 5.554031 6.909641 7.160861 7.167946 6.768827 7.965436 6.144173 5.011855 0.000000 3.749610 0.989056 8.472302 9.895190 6.720041 6.194347 4.681020 6.996924 3.917011 4.443550 4.940477 6.935205 6.304874 5.794579 3.251221 2.510663 1.981360 8.214474 6.251598 7.639646 8.531334 3.868199 8.031044 6.618067 6.851586 8.061748 7.741732 4.815690 5.207813 6.457997 7.112109 2.334794 9.109648 5.681070 0.000000 2.132904 3.546589 5.590746 6.874438 6.791816 5.779588 4.634378 5.528775 5.057293 3.527126 6.464152 4.890216 7.327492 3.879687 2.728309 4.538849 3.415579 5.709983 3.911543 4.898125 5.719395 1.106626 5.401670 6.362119 5.177792 6.567630 7.613075 7.078532 6.544436 7.696577 8.270650 5.302779 6.613028 3.581665 4.403637 0.000000 2.062887 3.793277 5.201081 7.107998 8.013127 6.841911 5.650787 6.691588 6.097488 4.349473 7.594885 5.766271 8.440904 4.533412 3.336916 5.415669 4.059114 6.416374 4.022215 4.915169 6.060694 1.101356 4.556604 7.185189 6.569607 7.712898 8.832505 8.066714 7.860455 8.609246 9.459827 6.138560 7.430895 3.282252 4.714188 1.807444 0.000000 2.132010 2.276253 6.564484 8.217335 7.425113 6.483859 5.084479 6.627617 5.121703 4.087029 6.528470 6.066161 7.619045 4.835618 2.781335 4.160879 2.860653 7.031322 4.811836 5.983020 7.004349 1.102640 6.040599 6.964080 6.384252 7.722055 8.354324 6.874576 6.702470 7.869945 8.568013 4.679301 8.003889 4.148037 3.087338 1.815218 1.809166 0.000000 6.469924 9.137963 2.117023 0.994526 8.078759 6.760410 7.053173 5.761990 8.433964 6.125750 9.532639 4.396553 9.188651 4.649891 6.879983 8.971076 8.290883 3.239748 3.835086 2.438310 1.950249 7.149466 3.516009 6.505075 6.305262 5.846421 8.146633 10.365187 10.012291 9.108562 10.099494 10.068043 3.609157 4.547538 10.066372 6.968819 6.956971 8.230244 0.000000 5.432065 8.050860 2.052624 4.537061 9.610210 8.135401 7.742205 7.633735 8.842967 6.431144 10.236372 6.126010 10.338684 5.410754 6.445474 8.826067 7.732426 5.709760 3.991549 3.341367 4.417478 5.973547 1.100092 7.849568 8.114001 8.168481 10.017200 10.817052 10.838048 10.119927 11.407581 9.811295 6.571962 3.723843 9.009546 6.305087 5.327695 6.919144 3.728605 0.000000 4.239686 6.708446 2.126408 4.660472 8.313153 6.842692 6.354201 6.626299 7.377657 5.097087 8.752972 5.200203 8.877994 4.268627 5.099301 7.350412 6.322083 5.116943 2.905734 2.771752 4.077375 5.134953 1.106496 6.474577 7.202952 7.251312 8.786103 9.245292 9.447989 8.571922 9.964341 8.313179 6.101812 2.436161 7.626111 5.622714 4.715321 5.999529 4.129410 1.807352 0.000000 3.769552 6.429419 2.126548 4.670182 8.543252 7.095507 6.475439 6.642561 7.479959 5.075935 8.938952 5.203949 9.234800 4.255596 4.894557 7.335036 6.164611 5.126072 2.889456 2.768162 4.081576 4.180495 1.106734 7.005639 6.961924 7.358508 9.079659 9.528273 9.454925 9.140392 10.313247 8.301356 6.118539 2.398387 7.407470 4.511854 3.553768 5.150116 4.139484 1.807438 1.806783 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,11,13,8,16,18,19,9,12,14,6,21,17,20,7,10,15,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOOONCC3CC3C3CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s9;s8;s5s11;s10s12;s1s10;s9;s2s15s16;s12;s14;s3s19;s4s18s20;s1;s3;s6;s8;s8;s5;s11;s11;s13;s13;s16;s18;s19;s2;s22;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670251 0.1996806 0.1357752 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 13652 LenP2D= 43360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.10D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1051.27668828851 -1051.35073387070 -0.074045582187 -1051.54260826383 -0.191874393138 -1051.56749289864 -0.024884634804 -1051.59348026709 -0.025987368449 -1051.59642857198 -0.002948304896 -1051.59650574198 -0.000077169999 -1051.59653611837 -0.000030376383 -1051.59654066883 -0.000004550466 -1051.59658280146 -0.000042132631 -1051.59658324854 -0.000000447078 -1051.59658326207 -0.000000013531 -1051.59658349299 -0.000000230915 -1051.59658350853 -0.000000015546 -1051.59658350924 -0.000000000707 -1051.59658350936 -0.000000000118 -1051.59658350933 0.000000000032 -1051.59658351 17 1.046553006044e+03 -6.335323514361e+03 2.297099520424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419904. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 7.30D+02 1.69D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.68D+02 2.15D+00. 126 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.34D-01 7.93D-02. 126 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.90D-04 1.81D-03. 93 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 9.71D-08 2.20D-05. 12 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 7.45D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 4.52D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 611 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.733 7.386 249.727 -2.990 -8.413 120.856 579.253 40.044 483.571 -2.890 -33.617 206.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4797.200S 2017-04-25T20:15:52.000+02:00 -18.79672 -18.79423 -18.77945 -18.77271 -13.97833 -9.96309 -9.95581 -9.95395 -9.95203 -9.95180 -9.93196 -9.92719 -9.91926 -9.91385 -9.90913 -9.90527 -9.90413 -9.90239 -9.90171 -9.89572 -9.89295 -9.89234 -9.89134 -0.97676 -0.97338 -0.95034 -0.94258 -0.83334 -0.78359 -0.76549 -0.72355 -0.69885 -0.68623 -0.67597 -0.65342 -0.64478 -0.62609 -0.60568 -0.57151 -0.56051 -0.55801 -0.54060 -0.51724 -0.49982 -0.48030 -0.47658 -0.46614 -0.45224 -0.43345 -0.42993 -0.41938 -0.41289 -0.40643 -0.40271 -0.39945 -0.39155 -0.38621 -0.38387 -0.37248 -0.37002 -0.35775 -0.35025 -0.34797 -0.34520 -0.33939 -0.33351 -0.32322 -0.31782 -0.31101 -0.30273 -0.29734 -0.29342 -0.28434 -0.27933 -0.27763 -0.27288 -0.25493 -0.22699 -0.21298 -0.19769 -0.18296 -0.16812 -0.16600 -0.05189 -0.02244 -0.01487 0.00970 0.02321 0.02751 0.05357 0.06966 0.08617 0.08741 0.09494 0.09598 0.10514 0.11218 0.11700 0.12528 0.13226 0.13237 0.14191 0.14835 0.15375 0.15928 0.16143 0.16588 0.16920 0.17357 0.17542 0.18058 0.18324 0.18743 0.19333 0.19816 0.19963 0.20863 0.21019 0.21592 0.22677 0.22853 0.23054 0.23319 0.24704 0.25243 0.25550 0.26427 0.27129 0.27574 0.28378 0.29129 0.29483 0.29766 0.30170 0.30684 0.31551 0.31715 0.32152 0.32786 0.33957 0.34742 0.35098 0.35512 0.36902 0.37308 0.37613 0.38186 0.38764 0.39062 0.39746 0.39938 0.40295 0.40833 0.41065 0.42415 0.42962 0.43478 0.44499 0.44672 0.45498 0.46201 0.46757 0.47660 0.48669 0.49304 0.50397 0.51309 0.52461 0.53684 0.53962 0.54783 0.57043 0.57730 0.58651 0.59731 0.60431 0.60803 0.61208 0.63246 0.63553 0.65013 0.66727 0.67683 0.69135 0.70804 0.71781 0.72960 0.73394 0.75458 0.75831 0.77903 0.79246 0.80111 0.82455 0.83846 0.84840 0.85211 0.86172 0.88153 0.89518 0.90789 0.91983 0.92097 0.93615 0.94364 0.96868 0.97149 0.98145 0.99800 1.01137 1.01273 1.02818 1.03288 1.04922 1.05438 1.07231 1.08071 1.08906 1.10316 1.11636 1.11808 1.12505 1.13959 1.14698 1.15810 1.17798 1.19176 1.19867 1.20881 1.22284 1.23935 1.25886 1.27243 1.28370 1.35128 1.36059 1.37254 1.38749 1.46392 1.47287 1.59479 1.73954 1.74364 1.76748 1.81000 22.28322 22.45200 22.51383 22.53553 22.54626 22.56153 22.61226 22.61987 22.64334 22.66011 22.67561 22.70002 22.73083 22.73886 22.74666 22.75938 22.82539 22.84544 31.53678 41.52358 41.53387 41.55697 41.57440 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 O O O O N 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 -0.316640 -0.448614 -0.325556 -0.430136 -0.335260 -0.233400 0.069451 -0.667331 0.418500 0.124342 -0.514285 0.440937 -0.441476 0.171926 0.020287 -0.635870 0.209720 -0.621862 -0.481741 0.185140 0.128770 -0.519851 -0.523418 0.225238 0.246035 0.219839 0.259105 0.204397 0.235215 0.191038 0.216001 0.223487 0.259933 0.313146 0.357433 0.217835 0.219439 0.263342 0.379156 0.237690 0.230558 0.227481 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 O N C C C C C C C C C C C C C C C C C C -0.316640 -0.091181 -0.325556 -0.050979 -0.076155 -0.008162 0.069451 -0.201457 0.418500 0.124342 -0.074673 0.440937 -0.034437 0.171926 0.020287 -0.412384 0.209720 -0.361930 -0.168595 0.185140 0.128770 0.180764 0.172311 0.00000 9.52848831e-01 8.85163723e-01 -2.75859507e-01 3.15732700e+02 7.38613228e+00 2.49726866e+02 -2.99048346e+00 -8.41330830e+00 1.20856262e+02 -7.0022 -2.6754 -0.0006 0.0004 0.0005 7.5722 41.2204 50.4742 69.9225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2086 50.4700 69.8960 82.3017 98.7806 105.8120 114.5783 145.0067 175.7025 180.8895 201.8245 225.6207 234.0871 242.1464 278.0596 286.2838 288.2730 308.5653 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