Gaussian 09 GINC-KIMIK2024 CBGUSER 000124305 EM64L-G09RevD.01 26-Aug-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 338.16509999999977 0 1 AuxInfo=1/0/N:23,21,24,19,17,16,15,20,22,25,13,12,14,18,11,10,9,4,6,7,8,3,2,5,1/CRV:4.3,5.3,8.3,9.3,10.3,14.3,16.2,19.1,21.1,24.1/rA:44OOOOO1O1OO1NN2NCCCCCC3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s10s11s19;;s6s11s21;s21;s23;s7s8s24;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s19;s11;s21;s21;s23;s23;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19692.inp" -scrdir="/scratch/" chk=000124305.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 000124305 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 21 21 21 21 23 23 23 24 24 24 14 15 12 32 13 33 16 35 18 22 25 44 25 14 17 18 18 20 20 22 37 13 14 26 15 27 28 16 29 30 31 19 34 20 36 22 23 38 39 24 40 41 25 42 43 1.4368 1.4366 1.4161 0.9723 1.4144 0.9722 1.4185 0.9725 1.2322 1.2281 1.3561 0.981 1.2242 1.4353 1.3798 1.4105 1.3865 1.2915 1.3575 1.3941 1.0167 1.5123 1.5206 1.0962 1.5181 1.0968 1.0965 1.5177 1.0977 1.0937 1.095 1.3333 1.0832 1.4704 1.079 1.5201 1.5296 1.0968 1.0967 1.5277 1.0979 1.0981 1.5083 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 13 16 25 14 14 17 18 20 20 22 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 9 9 12 1 1 1 13 13 16 4 4 4 15 15 30 9 9 19 5 5 9 17 17 20 10 10 11 22 22 22 23 23 38 6 6 11 21 21 21 24 24 40 23 23 23 25 25 42 7 7 8 1 2 3 4 7 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 15 32 33 35 44 17 18 18 20 22 37 37 13 14 26 14 26 26 12 15 27 15 27 27 9 12 28 12 28 28 13 16 29 16 29 29 15 30 31 30 31 31 19 34 34 9 10 10 20 36 36 11 19 19 23 38 39 38 39 39 11 21 21 24 40 41 40 41 41 25 42 43 42 43 43 8 24 24 108.4236 108.464 107.6421 107.5479 111.9252 119.4326 119.4239 121.1435 118.977 123.7649 116.9973 117.3998 110.8702 111.6227 107.8924 101.9929 111.2195 113.2245 112.0351 111.19 108.6728 101.296 111.0746 112.4887 108.9665 107.1627 107.2459 112.1777 109.6467 111.4611 105.661 109.7564 107.4248 113.3733 111.337 109.0764 108.8608 108.3629 107.6361 111.502 111.5213 108.8326 122.1805 118.3251 119.3934 121.7837 120.3095 117.9068 114.1275 119.3484 125.9143 120.3184 125.6647 114.0169 113.7789 107.9018 108.1883 109.5826 109.4839 107.7203 125.1666 123.3136 111.5018 113.7543 109.2207 109.0264 109.4516 109.2962 105.7847 112.5172 109.6755 109.5293 107.9708 108.1525 108.9167 123.3825 112.6765 123.9405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 14 14 14 32 32 32 33 33 33 35 35 35 44 44 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 18 18 22 22 37 37 20 20 37 37 2 2 2 14 14 14 26 26 26 2 2 2 13 13 13 26 26 26 3 3 3 12 12 12 27 27 27 1 1 1 13 13 13 29 29 29 9 9 34 34 17 17 36 36 23 23 38 38 39 39 22 22 22 38 38 38 39 39 39 21 21 21 40 40 40 41 41 41 23 23 42 42 43 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 25 25 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 9 12 28 13 16 29 13 14 26 12 15 27 15 30 31 8 24 1 12 28 1 12 28 19 34 19 34 5 10 5 10 5 9 11 19 10 19 10 19 6 21 6 21 3 15 27 3 15 27 3 15 27 1 9 28 1 9 28 1 9 28 1 16 29 1 16 29 1 16 29 4 30 31 4 30 31 4 30 31 20 36 20 36 10 11 10 11 6 11 6 11 6 11 24 40 41 24 40 41 24 40 41 25 42 43 25 42 43 25 42 43 7 8 7 8 7 8 125.5956 4.0018 -115.7879 20.5346 143.1146 -98.4155 -57.5223 55.4536 -179.5367 -175.892 -63.3387 60.9975 -58.1016 -179.5349 62.9214 0.0866 179.8423 -32.631 85.862 -149.7322 147.3669 -94.1401 30.2657 179.9987 -3.6803 0.0008 176.3218 0.0168 -179.9682 -179.9853 0.0297 179.9788 -0.0359 179.9634 0.0142 -150.0014 29.9535 14.1271 -165.9181 0.0089 178.5026 -164.0606 14.4331 -84.9721 156.4408 36.7716 156.0705 37.4835 -82.1858 35.0776 -83.5095 156.8213 -145.0917 95.3549 -28.0385 -26.669 -146.2223 90.3843 92.9217 -26.6317 -150.0251 -155.7425 84.0189 -39.4216 -36.5487 -156.7873 79.7723 82.1079 -38.1307 -161.5711 61.6412 -178.8609 -56.9701 179.526 -60.9761 60.9147 -55.8025 63.6953 -174.4138 -0.0222 171.5518 -176.3051 -4.7312 0.0155 -179.9365 -170.9107 9.1373 -1.4738 179.9997 -123.2917 58.1818 120.4249 -58.1016 -178.0462 59.3552 -55.7927 -57.1645 -179.763 65.0891 60.7753 -61.8233 -176.9712 178.6792 58.4845 -60.9968 -58.8492 -179.0439 61.4747 56.5747 -63.6201 176.8986 178.1685 -2.0775 -60.6574 119.0966 57.0538 -123.1921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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= 12974 LenP2D= 40377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.46D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00286 0.00332 0.00378 0.00401 0.00472 0.00532 0.00605 0.00738 0.01100 0.01273 0.01426 0.01638 0.01765 0.01868 0.02080 0.02099 0.02263 0.02329 0.02519 0.02673 0.02954 0.03307 0.03560 0.03670 0.03710 0.04065 0.04203 0.04359 0.04505 0.04845 0.05220 0.05253 0.05384 0.05395 0.05504 0.05861 0.06010 0.06118 0.06290 0.06541 0.06946 0.07295 0.08137 0.08196 0.08999 0.09253 0.09528 0.11131 0.11608 0.12053 0.12938 0.13174 0.13860 0.14263 0.15240 0.15818 0.15915 0.15996 0.16157 0.16428 0.16556 0.17761 0.19294 0.20109 0.21643 0.21795 0.21897 0.22096 0.22221 0.22697 0.23186 0.23616 0.24507 0.24982 0.25002 0.25199 0.25399 0.26003 0.27971 0.29323 0.29615 0.29948 0.30252 0.30391 0.30885 0.31327 0.31859 0.33598 0.33897 0.33924 0.33978 0.34054 0.34066 0.34105 0.34169 0.34193 0.34229 0.34337 0.34441 0.35671 0.35797 0.36899 0.37533 0.39249 0.39888 0.40520 0.42683 0.43416 0.44876 0.45296 0.46516 0.47506 0.48289 0.51014 0.52067 0.52875 0.52931 0.55026 0.56395 0.57087 0.62753 0.65783 0.87451 0.90845 0.92774 RFO step: Lambda=-2.09444295D-08. 1 2 3 0.00129190 0.00000111 0.00000000 0.00000091 0.00000012 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.75424 2.85168 2.72692 1.89883 2.75012 1.87172 2.76733 1.87330 2.40722 2.38510 2.65357 1.88206 2.36070 2.84496 2.59593 2.73830 2.61015 2.55509 2.65596 2.65776 1.93887 2.91408 2.95440 2.10107 2.90277 2.09990 2.08937 2.88121 2.09275 2.08275 2.09891 2.62273 2.06411 2.71042 2.05618 2.89477 2.91850 2.09312 2.09796 2.91006 2.08586 2.08788 2.86781 2.09621 2.09080 1.90287 1.83467 1.89168 1.88225 1.90677 2.13433 2.02470 2.12361 2.10162 2.25089 1.96138 2.07087 1.91014 1.98328 1.95481 1.80162 1.90111 1.90555 1.99219 1.89747 1.94792 1.80804 1.87767 1.93610 1.91321 1.87288 1.91164 1.96457 1.87516 1.92631 1.80848 1.86573 1.90217 2.02378 1.92486 1.93087 1.94944 1.84526 1.94359 1.90677 1.91040 1.90684 2.11163 2.01866 2.15286 2.07011 2.17033 2.04275 2.02556 2.13745 2.12013 1.97190 2.16091 2.15037 1.95441 1.93496 1.86688 1.93290 1.90932 1.86167 2.14736 2.14444 1.99114 1.94245 1.90102 1.92366 1.92599 1.91506 1.85361 1.96577 1.94015 1.94807 1.86923 1.88851 1.84626 2.13029 1.93323 2.21958 2.05072 -0.08781 -2.17916 0.44967 2.59594 -1.59982 -3.02773 -1.02427 1.14527 1.13070 3.13914 -1.00295 -1.08175 3.12926 1.06013 -0.00889 3.11973 0.00976 2.09278 -2.06620 3.11635 -1.08382 1.04038 3.10471 -0.02777 0.00009 -3.13240 0.05631 -3.08759 -3.12005 0.01923 3.11671 -0.02244 -3.13449 0.00742 -3.12650 0.01479 0.00465 -3.13725 -0.02069 3.09752 3.13191 -0.03307 -1.53355 2.68935 0.63812 2.63238 0.57209 -1.47914 0.60893 -1.45136 2.78060 -2.37345 1.80341 -0.29148 -0.30647 -2.41279 1.77550 1.71382 -0.39251 -2.48740 -2.75481 1.49019 -0.72123 -0.62984 -2.66803 1.40374 1.38017 -0.65802 -2.86944 1.09227 3.12748 -1.06844 3.09822 -1.14976 0.93751 -0.97657 1.05864 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-0.00009 -0.00016 -0.00017 -0.00014 -0.00012 -0.00007 -0.00006 -0.00005 0.00001 -0.00008 -0.00006 -0.00001 -0.00028 -0.00002 -0.00056 -0.00030 0.00052 0.00055 0.00026 0.00029 -0.00013 -0.00011 -0.00015 -0.00014 -0.00011 -0.00010 -0.00014 -0.00013 -0.00015 -0.00010 -0.00010 -0.00012 -0.00015 -0.00014 -0.00016 -0.00030 -0.00017 -0.00020 -0.00031 -0.00018 -0.00021 -0.00032 -0.00018 -0.00021 -0.00119 -0.00135 -0.00132 -0.00148 -0.00128 -0.00144 2.75423 2.85175 2.72699 1.89885 2.75002 1.87170 2.76734 1.87330 2.40721 2.38507 2.65359 1.88206 2.36069 2.84483 2.59587 2.73842 2.61007 2.55507 2.65600 2.65778 1.93886 2.91412 2.95449 2.10106 2.90276 2.09990 2.08936 2.88119 2.09275 2.08275 2.09890 2.62278 2.06411 2.71040 2.05617 2.89477 2.91847 2.09313 2.09796 2.91008 2.08586 2.08788 2.86781 2.09622 2.09077 1.90290 1.83477 1.89174 1.88217 1.90675 2.13446 2.02462 2.12359 2.10161 2.25090 1.96139 2.07085 1.91009 1.98317 1.95484 1.80163 1.90121 1.90558 1.99229 1.89739 1.94795 1.80805 1.87755 1.93616 1.91325 1.87285 1.91177 1.96462 1.87513 1.92616 1.80848 1.86572 1.90214 2.02394 1.92477 1.93084 1.94935 1.84526 1.94357 1.90689 1.91044 1.90681 2.11161 2.01869 2.15284 2.07006 2.17038 2.04275 2.02557 2.13741 2.12016 1.97188 2.16093 2.15038 1.95444 1.93498 1.86687 1.93290 1.90932 1.86164 2.14737 2.14445 1.99111 1.94245 1.90102 1.92368 1.92599 1.91503 1.85362 1.96577 1.94009 1.94811 1.86916 1.88857 1.84630 2.13028 1.93323 2.21958 2.05080 -0.08779 -2.17902 0.44965 2.59610 -1.59972 -3.02729 -1.02391 1.14560 1.13100 3.13945 -1.00259 -1.08198 3.12894 1.05986 -0.00894 3.11953 0.00786 2.09090 -2.06826 3.11559 -1.08455 1.03947 3.10521 -0.02701 -0.00062 -3.13285 0.05660 -3.08726 -3.11862 0.02071 3.11551 -0.02367 -3.13423 0.00770 -3.12630 0.01496 0.00476 -3.13717 -0.02098 3.09721 3.13172 -0.03327 -1.53373 2.68921 0.63796 2.63233 0.57209 -1.47916 0.60880 -1.45144 2.78049 -2.37335 1.80345 -0.29133 -0.30647 -2.41286 1.77555 1.71395 -0.39244 -2.48722 -2.75487 1.49006 -0.72137 -0.62982 -2.66807 1.40368 1.38007 -0.65817 -2.86961 1.09213 3.12735 -1.06851 3.09815 -1.14980 0.93752 -0.97664 1.05858 -3.13728 -0.01551 3.13598 3.11597 -0.01573 0.01260 -3.12862 -3.13878 0.00319 -0.62788 2.53707 -2.79631 0.36865 1.46369 -1.65454 2.97903 0.85179 -1.17530 -1.13457 3.02138 0.99429 0.91249 -1.21475 3.04135 3.05522 0.95752 -1.09935 -1.11528 3.07021 1.01333 0.92136 -1.17634 3.04997 2.94914 -0.20641 -1.19595 1.93168 0.78720 -2.36835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.006187 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.205396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 19 21 21 21 21 23 23 23 24 24 24 14 15 12 32 13 33 16 35 18 22 25 44 25 14 17 18 18 20 20 22 37 13 14 26 15 27 28 16 29 30 31 19 34 20 36 22 23 38 39 24 40 41 25 42 43 1.4575 1.509 1.443 1.0048 1.4553 0.9905 1.4644 0.9913 1.2738 1.2621 1.4042 0.9959 1.2492 1.5055 1.3737 1.449 1.3812 1.3521 1.4055 1.4064 1.026 1.5421 1.5634 1.1118 1.5361 1.1112 1.1056 1.5247 1.1074 1.1021 1.1107 1.3879 1.0923 1.4343 1.0881 1.5318 1.5444 1.1076 1.1102 1.5399 1.1038 1.1049 1.5176 1.1093 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 13 16 25 14 14 17 18 20 20 22 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 9 9 12 1 1 1 13 13 16 4 4 4 15 15 30 9 9 19 5 5 9 17 17 20 10 10 11 22 22 22 23 23 38 6 6 11 21 21 21 24 24 40 23 23 23 25 25 42 7 7 8 1 2 3 4 7 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 15 32 33 35 44 17 18 18 20 22 37 37 13 14 26 14 26 26 12 15 27 15 27 27 9 12 28 12 28 28 13 16 29 16 29 29 15 30 31 30 31 31 19 34 34 9 10 10 20 36 36 11 19 19 23 38 39 38 39 39 11 21 21 24 40 41 40 41 41 25 42 43 42 43 43 8 24 24 109.0265 105.119 108.3853 107.8448 109.2498 122.2881 116.0066 121.674 120.4138 128.9666 112.3789 118.652 109.4429 113.6333 112.0026 103.2252 108.9257 109.18 114.1438 108.717 111.6073 103.5933 107.5828 110.9302 109.6186 107.3084 109.529 112.5615 107.4388 110.3694 103.6184 106.8987 108.9862 115.9539 110.2861 110.6309 111.6949 105.7255 111.3596 109.2499 109.458 109.2539 120.9876 115.6605 123.3496 118.6084 124.3505 117.041 116.0562 122.4668 121.4746 112.9818 123.8109 123.2073 111.9795 110.8651 106.9645 110.7472 109.3958 106.666 123.0345 122.8675 114.0838 111.2939 108.9206 110.2175 110.3511 109.7247 106.204 112.6304 111.1626 111.6162 107.099 108.2038 105.7831 122.0567 110.766 127.1725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 15 14 14 14 32 32 32 33 33 33 35 35 35 44 44 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 18 18 22 22 37 37 20 20 37 37 2 2 2 14 14 14 26 26 26 2 2 2 13 13 13 26 26 26 3 3 3 12 12 12 27 27 27 1 1 1 13 13 13 29 29 29 9 9 34 34 17 17 36 36 23 23 38 38 39 39 22 22 22 38 38 38 39 39 39 21 21 21 40 40 40 41 41 41 23 23 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 25 25 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 9 12 28 13 16 29 13 14 26 12 15 27 15 30 31 8 24 1 12 28 1 12 28 19 34 19 34 5 10 5 10 5 9 11 19 10 19 10 19 6 21 6 21 3 15 27 3 15 27 3 15 27 1 9 28 1 9 28 1 9 28 1 16 29 1 16 29 1 16 29 4 30 31 4 30 31 4 30 31 20 36 20 36 10 11 10 11 6 11 6 11 6 11 24 40 41 24 40 41 24 40 41 25 42 43 25 42 43 25 42 43 7 8 7 8 7 117.4976 -5.0309 -124.8566 25.7641 148.7362 -91.6627 -173.4761 -58.6863 65.6191 64.7844 179.8597 -57.4647 -61.9796 179.2932 60.741 -0.5091 178.7474 0.5591 119.9076 -118.3847 178.5534 -62.0981 59.6096 177.8868 -1.5913 0.005 -179.4731 3.2264 -176.9057 -178.766 1.102 178.5741 -1.2855 -179.5928 0.425 -179.1351 0.8471 0.2663 -179.7514 -1.1852 177.4747 179.4455 -1.8946 -87.8661 154.0882 36.5615 150.8241 32.7784 -84.7483 34.8888 -83.1569 159.3164 -135.9887 103.3276 -16.7008 -17.5592 -138.2429 101.7286 98.1947 -22.489 -142.5175 -157.8389 85.3817 -41.3234 -36.0872 -152.8666 80.4283 79.0779 -37.7016 -164.4067 62.5822 179.1911 -61.2172 177.5149 -65.8762 53.7155 -55.9531 60.6558 -179.7525 -0.8729 179.6791 178.5639 -0.8841 0.6924 -179.2879 -179.8536 0.166 -35.9677 145.3699 -160.2078 21.1297 83.8695 -94.793 170.6941 48.8118 -67.3306 -65.0 173.1177 56.9753 52.2903 -69.592 174.2656 175.0685 54.8716 -62.9766 -63.8833 175.9199 58.0717 52.8079 -67.3889 174.7629 169.0418 -11.749 -68.4472 110.7619 45.1767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.16509999999977 AuxInfo=1/0/N:23,21,24,19,17,16,15,20,22,25,13,12,14,18,11,10,9,4,6,7,8,3,2,5,1/CRV:4.3,5.3,8.3,9.3,10.3,14.3,16.2,19.1,21.1,24.1/rA:44OOOOO1O1OO1NN2NCCCCCC3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s10s11s19;;s6s11s21;s21;s23;s7s8s24;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s19;s11;s21;s21;s23;s23;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.558822 0.000000 3.580666 3.107239 0.000000 2.822482 5.889861 4.407340 0.000000 4.057784 3.298960 5.914282 6.853726 0.000000 6.242607 7.946772 8.692881 7.784439 6.124392 0.000000 12.755861 14.020280 14.941299 14.154049 11.838954 6.517779 0.000000 11.226739 12.932959 13.524515 12.319834 10.951513 5.074405 2.272588 0.000000 2.337694 3.241100 4.645197 5.053066 2.310613 4.861193 11.160251 9.924351 0.000000 4.673741 4.806054 6.813921 7.303664 2.272744 4.061379 9.593099 8.741129 2.396415 0.000000 6.081902 6.746020 8.213583 8.304801 4.569671 2.328925 7.353583 6.536530 4.030389 2.297976 0.000000 2.380353 1.416138 2.427403 4.689854 3.496757 7.043242 13.307252 12.050540 2.453606 4.512418 6.201745 0.000000 2.354955 2.412100 1.414376 3.759464 4.801921 7.959702 14.351442 12.933735 3.587709 5.862257 7.443848 1.512253 0.000000 1.436763 2.429996 3.613963 4.225582 2.772091 6.158485 12.547927 11.230956 1.435288 3.710900 5.465661 1.520649 2.356896 0.000000 1.436553 3.596354 2.420210 2.389019 5.100520 7.175791 13.648644 12.068116 3.377912 5.769960 7.081157 2.343286 1.518123 2.330789 0.000000 2.416855 4.780038 3.197166 1.418450 6.282790 8.217876 14.693269 12.987859 4.692770 7.068872 8.358410 3.711735 2.537004 3.576407 1.517735 0.000000 2.682925 4.286840 4.966155 4.899746 3.557575 3.856036 10.267788 8.888528 1.379826 2.773457 3.553882 3.225629 4.125477 2.431122 3.546484 4.833451 0.000000 3.591990 3.581155 5.707480 6.358769 1.232227 4.970751 10.874505 9.881556 1.410529 1.386539 3.563928 3.323290 4.650044 2.457397 4.681402 5.957581 2.430368 0.000000 3.981974 5.333332 6.165381 6.029400 4.052657 2.644433 8.955754 7.649257 2.375164 2.458509 2.372663 4.413758 5.416785 3.670271 4.850993 6.104371 1.333340 2.820549 0.000000 4.785353 5.473991 6.970741 7.151183 3.427865 2.858596 8.630484 7.637540 2.674932 1.291482 1.357482 4.892269 6.130623 4.110082 5.806594 7.102286 2.354270 2.307692 1.470374 0.000000 8.164393 9.123406 10.349040 10.039763 6.925842 2.422770 4.944762 4.327189 6.324143 4.663058 2.409916 8.499556 9.656393 7.746017 9.129369 10.315926 5.603802 5.948404 4.287262 3.712931 0.000000 6.657966 7.834078 8.945325 8.530908 5.776413 1.228129 6.257544 5.220191 4.905542 3.546237 1.394063 7.113663 8.210986 6.306319 7.629494 8.798818 4.119052 4.698790 2.811873 2.426876 1.520135 0.000000 9.041581 10.368691 11.315033 10.598215 8.263279 2.836280 3.732512 2.805252 7.438559 6.018647 3.779435 9.617158 10.655021 8.818351 9.967141 11.046820 6.551029 7.231053 5.244158 4.970487 1.529646 2.554557 0.000000 10.522517 11.657578 12.708332 12.124003 9.465182 4.355018 2.385659 2.415703 8.824408 7.212842 4.970144 10.983555 12.077512 10.228433 11.446941 12.555653 7.993619 8.499729 6.670897 6.259108 2.560506 3.922295 1.527671 0.000000 11.466480 12.873599 13.702953 12.808045 10.760773 5.224471 1.356132 1.224188 9.950852 8.515872 6.270048 12.101970 13.099955 11.317248 12.351317 13.368587 9.013384 9.749609 7.717262 7.491612 3.899804 5.078551 2.524625 1.508337 0.000000 2.947844 2.039821 2.553847 5.114453 3.874334 6.637802 12.747851 11.524066 2.571215 4.400693 5.798905 1.096167 2.165285 2.197403 2.790086 4.265800 2.979148 3.455960 4.012617 4.580917 8.015125 6.675955 9.116382 10.449980 11.560307 0.000000 2.821891 2.538196 2.048612 4.030494 4.985869 8.759945 15.187458 13.785490 4.178386 6.390803 8.163370 2.163972 1.096817 2.790359 2.186667 2.682770 4.925006 5.077155 6.232623 6.819320 10.433265 8.986933 11.468053 12.891228 13.938375 3.052879 0.000000 2.049536 2.524754 4.227679 4.670449 2.429169 6.764274 13.076145 11.822338 2.078582 3.929041 5.928094 2.175921 2.872208 1.096456 3.017589 3.971375 3.288508 2.572679 4.412568 4.587231 8.239897 6.842961 9.360753 10.742809 11.868363 3.062436 2.893727 0.000000 2.052561 4.129106 2.569082 2.600967 5.563384 6.745703 13.115627 11.491947 3.554968 5.841325 6.836363 2.758030 2.173079 2.880673 1.097686 2.144161 3.322866 4.938253 4.513329 5.654018 8.743389 7.263805 9.496421 10.969834 11.814964 2.771147 3.082248 3.785146 0.000000 3.375589 5.204850 2.991990 2.045893 7.128044 9.022709 15.445551 13.719260 5.536628 7.930256 9.177139 4.207110 2.820695 4.401865 2.171770 1.093710 5.623835 6.817362 6.881613 7.933450 11.117192 9.610718 11.829545 13.330792 14.121250 4.652626 2.947029 4.843907 2.522402 0.000000 2.673631 4.787591 3.690797 2.037693 6.186470 8.741015 15.248096 13.583541 4.935027 7.256188 8.749466 3.952741 2.821084 3.685470 2.172995 1.095007 5.321417 6.052384 6.614279 7.454681 10.784068 9.268462 11.571825 13.076664 13.931289 4.724159 2.540974 3.768522 3.067170 1.780010 0.000000 3.594171 0.972253 3.457663 5.826983 3.365561 8.431978 14.581278 13.468054 3.593601 5.189315 7.264983 1.955209 2.562799 2.566868 3.716777 4.674455 4.763066 3.867435 5.866248 5.962098 9.662274 8.351018 10.903693 12.211310 13.423972 2.847736 2.280223 2.273285 4.461714 5.147488 4.461196 0.000000 3.942247 3.940402 0.972227 4.123040 6.700564 9.305419 15.601391 14.094754 5.368310 7.626861 8.992965 3.255181 1.944012 4.253903 2.604340 2.896649 5.624169 6.498079 6.852552 7.745492 11.082393 9.650304 11.980569 13.402204 14.339106 3.469669 2.291056 4.803300 2.775720 2.389316 3.402162 4.136037 0.000000 2.364916 4.495274 4.451488 4.096538 4.425823 4.335060 10.754040 9.221026 2.120264 3.855003 4.452676 3.212939 3.746864 2.616872 2.911455 4.125337 1.083187 3.397879 2.090163 3.361583 6.302127 4.812571 7.088012 8.561778 9.464648 2.925403 4.641282 3.608780 2.455380 4.834362 4.781669 4.972610 4.992658 0.000000 2.415179 5.797983 4.827231 0.972463 6.293146 7.145352 13.526067 11.714764 4.540047 6.676436 7.676940 4.608680 3.942538 3.842129 2.522937 1.946655 4.408099 5.778770 5.490509 6.539505 9.395309 7.889706 9.958795 11.485204 12.183602 5.080543 4.205299 4.211169 2.828567 2.844301 2.289823 5.703520 4.706693 3.731672 0.000000 4.608536 6.157947 6.589585 6.264860 5.124428 2.198294 8.401803 6.970111 3.341571 3.440019 2.686028 5.134915 5.997134 4.514852 5.304144 6.489109 2.086214 3.893012 1.079003 2.277607 4.047285 2.638970 4.767360 6.213680 7.134007 4.602351 6.897802 5.346672 4.766311 7.187601 7.125095 6.745571 7.220287 2.395076 5.790760 0.000000 6.801146 7.075342 8.828063 9.160657 4.679981 3.188581 7.313829 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9.988894 10.987844 9.183840 10.328809 11.401753 6.791428 7.547450 5.420108 5.188298 2.170034 2.698780 1.103788 2.184496 2.836480 9.395640 11.837059 9.681534 9.768474 12.096639 12.024277 10.307623 12.085014 7.338056 10.431079 4.770331 4.514446 3.094546 2.565490 0.000000 9.560441 10.415070 11.121838 11.221736 8.262108 3.200995 4.091861 2.711893 7.609891 6.004245 3.877902 9.636928 10.709107 9.084196 10.244088 11.460507 6.874885 7.249746 5.544971 5.054648 2.187525 2.864491 1.104859 2.177288 2.741596 8.903407 11.615841 9.654278 9.621531 12.068161 12.124693 9.843165 11.546892 7.547413 10.779358 5.125466 4.091246 2.520546 3.098177 1.766268 0.000000 11.341752 11.832849 13.052954 13.284172 9.373893 4.961351 2.703392 3.100894 9.175085 7.154722 5.066024 11.283225 12.525083 10.675216 12.193458 13.454628 8.629724 8.524468 7.279794 6.458522 2.771993 4.246994 2.198922 1.109266 2.126839 10.635403 13.333581 11.045344 11.707274 14.149438 13.993942 11.105120 13.378682 9.432922 12.745143 7.010257 4.844624 2.622968 2.995796 3.111107 2.583757 0.000000 11.347994 12.296742 13.475623 13.114840 9.830412 4.616908 2.541208 3.231851 9.335493 7.524229 5.292009 11.652292 12.821968 10.832592 12.313956 13.450560 8.622805 8.864602 7.242987 6.639825 2.841759 4.200829 2.202464 1.106402 2.139215 11.109369 13.592074 11.153682 11.866071 14.212942 13.962739 11.604447 13.897573 9.316039 12.495467 6.797408 5.303510 3.272738 2.566552 2.537412 3.107184 1.766986 0.000000 14.078928 15.006154 15.790309 15.582268 12.691855 7.236825 0.995943 2.398541 12.148101 10.403858 8.178792 14.280569 15.365208 13.642309 14.834229 15.973805 11.359167 11.728173 9.983634 9.492961 5.797636 7.039064 4.501432 3.274317 1.971256 13.570385 16.253186 14.121715 14.204903 16.601753 16.632158 14.368246 16.217198 11.967815 15.082920 9.420162 8.199554 6.038516 5.917052 4.684661 4.675361 3.587861 3.485771 0.000000 0.5045507 0.0585680 0.0553181 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= 266 266 266 266 266 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 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= 12760 LenP2D= 39478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.58D-03 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= 260 261 261 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1308.69971543566 -1308.81622924392 -0.116513808265 -1308.90686256804 -0.090633324116 -1306.11408967425 2.792772893783 -1309.06794061905 -2.953850944802 -1309.02732483344 0.040615785616 -1309.28081002861 -0.253485195173 -1309.29886253091 -0.018052502295 -1309.30791438638 -0.009051855477 -1309.30831169180 -0.000397305418 -1309.30835520737 -0.000043515568 -1309.30836019841 -0.000004991045 -1309.30830240926 0.000057789154 -1309.30830060256 0.000001806694 -1309.30830311178 -0.000002509220 -1309.30830309681 0.000000014977 -1309.30830313376 -0.000000036952 -1309.30830313731 -0.000000003551 -1309.30830313742 -0.000000000109 -1309.30830313747 -0.000000000051 -1309.30830313744 0.000000000026 -1309.30830314 21 1.305689146769e+03 -7.425024473323e+03 2.631075489984e+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. 3.38558746e-01 -3.46768075e-01 5.04983599e-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 8 8 8 7 7 7 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 0.008902703 -0.011524346 -0.026197615 0.006061711 0.025085654 0.022208529 0.000721449 0.006653552 0.028093717 0.002941403 -0.034494419 0.001261618 -0.035274955 0.026573732 -0.016963898 -0.007421280 -0.041016620 -0.007275744 0.021636581 0.022783484 0.004881917 -0.004640379 -0.043280839 -0.006459368 0.017596656 -0.011112633 -0.003183913 -0.005026011 0.021094656 -0.006837156 0.025991413 0.014497083 -0.000274894 -0.019242822 0.004328575 0.002227341 0.007530033 -0.012776751 0.002947634 0.000860895 0.003971687 -0.011448901 -0.021217117 -0.013914236 0.005831076 0.002733926 0.009593453 -0.003242322 -0.032771200 -0.011090235 0.006430044 0.013360600 0.005939551 0.000763857 0.017618179 0.023151427 0.003876948 -0.000869221 -0.057884225 0.018825103 0.008643502 -0.001304482 0.001288451 0.028725677 0.028254156 0.004964841 -0.004681952 -0.009018833 -0.001405351 -0.004828480 0.004093051 -0.000939946 -0.021557980 0.019258433 0.001034232 0.001293800 0.000268638 0.002453520 -0.003158825 0.003957055 -0.013471216 0.002068250 0.010102651 -0.001723718 -0.001109340 -0.004240565 0.010251944 -0.002656146 -0.004766908 0.005356576 -0.009100599 0.012451824 -0.002797839 -0.008595102 0.007436936 -0.012748454 -0.012740198 -0.011203822 0.004964468 -0.008096678 -0.003921042 -0.002023966 0.012441051 0.003907207 -0.010816839 0.006819760 -0.001018860 -0.002967013 0.001489288 0.006950430 -0.000273842 0.000721845 0.006203456 0.006111941 0.001628750 0.008188965 -0.003999432 -0.000716740 -0.003362890 -0.003061211 -0.001109297 -0.004196653 0.001388700 0.003668425 0.007000154 0.004982744 0.004675370 0.008097328 -0.001264419 0.006683055 -0.009714777 -0.000768147 0.057884225 0.013914452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.37906833940 -1309.37932887157 -0.000260532179 -1309.37932977854 -0.000000906970 -1309.37959026640 -0.000260487853 -1309.37958365766 0.000006608735 -1309.37959118176 -0.000007524094 -1309.37959133090 -0.000000149147 -1309.37959138199 -0.000000051086 -1309.37959138653 -0.000000004542 -1309.37959138675 -0.000000000219 -1309.37959138677 -0.000000000025 -1309.37959138678 -0.000000000001 -1309.37959139 12 1.303635492320e+03 -7.330564797566e+03 2.585142340774e+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. (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 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 -18.820287 -18.808983 -18.781964 -18.778461 -18.771364 -18.767251 -18.760209 -18.756691 -14.091175 -14.072274 -14.020767 -10.049787 -10.047891 -10.039691 -10.024854 -10.021170 -9.989859 -9.976476 -9.975711 -9.974226 -9.957236 -9.937390 -9.936275 -9.933735 -9.918651 -1.026703 -1.001372 -0.987071 -0.979620 -0.954204 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 1.13239 0.85934 0.94121 0.93694 1.22621 1.02850 1.15280 0.42179 0.25187 0.37440 1.13231 0.85948 0.94149 0.91702 1.15684 0.95849 1.33638 0.40135 0.22281 0.51892 1.13233 0.85947 0.94511 0.91545 1.29855 1.13601 1.00890 0.47918 0.37793 0.27963 1.13237 0.85947 0.94850 0.90659 1.19234 1.10190 1.13944 0.40298 0.40255 0.34746 1.13245 0.85929 0.96204 0.87105 1.18878 1.13051 1.07962 0.34688 0.32635 0.40507 1.13252 0.85917 0.97487 0.86204 1.32607 1.04016 1.01196 0.44390 0.21626 0.36667 1.13238 0.85936 0.95507 0.89008 0.99507 1.21609 1.23086 0.21571 0.45052 0.47147 1.13255 0.85915 0.97891 0.85263 1.30048 1.04017 1.03204 0.45333 0.26990 0.30615 1.15928 0.83091 0.83688 0.70307 0.97327 0.99570 1.09632 0.12689 0.07556 0.39761 1.15966 0.83040 0.87894 0.73268 0.94653 1.08993 0.92217 -0.01335 0.21007 0.30584 1.15919 0.83102 0.83101 0.73798 0.96784 1.01108 1.13734 0.09917 0.18538 0.44876 1.17441 0.81403 0.74120 0.54893 0.88806 0.77600 0.89682 0.10442 0.03250 0.16635 1.17440 0.81400 0.73970 0.58009 0.91864 0.88925 0.75575 0.15909 0.10558 0.02781 1.17452 0.81395 0.75341 0.57502 0.76203 0.79498 0.95232 0.05186 0.08097 0.12945 1.17449 0.81392 0.75102 0.55363 0.84553 0.89730 0.79583 0.11218 0.03774 0.07498 1.17438 0.81418 0.74481 0.61053 0.87702 0.81610 0.90431 0.10708 0.11126 0.19327 1.17443 0.81406 0.77105 0.48350 0.93884 0.89227 0.74631 0.00222 0.08728 0.19010 1.17446 0.81430 0.79045 0.22414 0.88417 0.82405 0.79684 0.09808 0.14705 0.16681 1.17425 0.81416 0.74616 0.53402 0.91987 0.92026 0.82275 -0.00907 0.12476 0.24128 1.17445 0.81415 0.78185 0.28323 0.84114 0.92283 0.77412 -0.05404 0.07650 0.18574 1.17425 0.81415 0.72267 0.67668 0.86315 0.89757 0.92219 0.09363 0.16762 0.21307 1.17459 0.81403 0.79189 0.27267 0.89317 0.84548 0.72223 0.07415 0.03161 0.15407 1.17426 0.81431 0.72344 0.62089 0.83153 0.90155 0.93553 0.03912 0.12012 0.19981 1.17423 0.81421 0.72655 0.63887 0.86914 0.90101 0.92063 0.07400 0.16090 0.19436 1.17472 0.81394 0.81089 0.24147 0.82239 0.81247 0.77672 0.08363 0.12938 0.15531 0.51040 0.24234 0.50991 0.25017 0.50929 0.20192 0.51164 0.23302 0.51201 0.24358 0.51162 0.29230 0.45730 0.15596 0.48296 0.15172 0.50502 0.19817 0.48626 0.16473 0.49906 0.18777 0.48488 0.17370 0.51264 0.26256 0.50581 0.24931 0.50857 0.23211 0.51011 0.25272 0.50570 0.24644 0.50629 0.24210 0.47244 0.14786 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 O O O N N N 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 -0.325439 -0.445085 -0.432552 -0.433598 -0.302040 -0.233625 -0.416626 -0.225297 -0.195493 -0.062879 -0.408778 -0.142728 -0.164310 -0.088499 -0.056608 -0.352945 -0.100056 0.079651 -0.288443 0.200026 -0.544991 0.226115 -0.360559 -0.473907 0.179089 0.247252 0.239916 0.288790 0.255340 0.244417 0.196079 0.386734 0.365319 0.296805 0.349003 0.313169 0.341422 0.224802 0.244879 0.259318 0.237165 0.247858 0.251613 0.379697 0.00000 1.21987191e+00 7.15146056e-01 -5.42983894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1006 1.8177 -1.3801 3.8500 -126.4486 -173.7187 -146.0763 11.0816 -1.0867 2.4133 22.2993 -24.9709 2.6716 11.0816 -1.0867 2.4133 241.3742 63.0677 -39.7922 85.2934 100.9241 -2.9205 -18.2466 25.9674 -15.8242 19.4359 -16939.3852 -2298.5182 -729.2135 -706.0752 -17.4734 -542.1365 -125.2417 -286.5046 -27.9433 -4336.4538 -3483.4259 -453.5472 105.7530 -147.3938 -105.7849 0 -1309.3795914 3.707E-9 1.23E-5 16.5789702,-18.5652274,1.9862572,8.2388642,-0.8079358,1.794224 C01 [X(C14H19N3O8)] 1.2198719 0.7151461 -0.5429839 @ -0.000001700 0.000014094 0.000006269 -0.000036201 -0.000003520 -0.000007526 -0.000000234 -0.000000041 -0.000009537 0.000007663 -0.000011608 0.000005320 -0.000011151 0.000019747 0.000007590 0.000002026 0.000024561 0.000007185 -0.000005235 -0.000001469 0.000000132 -0.000001871 0.000007206 0.000010246 -0.000021846 -0.000015524 -0.000037270 -0.000022809 0.000004193 -0.000025806 0.000003640 0.000013923 0.000000174 -0.000003426 -0.000028956 0.000014436 -0.000005342 0.000018904 0.000012175 0.000028448 -0.000011852 -0.000026794 0.000001728 -0.000020267 -0.000005337 0.000001019 0.000006743 0.000018731 -0.000018941 -0.000001973 0.000024927 0.000054891 -0.000023379 0.000001872 0.000020375 0.000004811 0.000008592 -0.000024227 -0.000001824 -0.000001995 0.000006297 0.000000721 -0.000000426 0.000003384 -0.000040771 -0.000002844 -0.000002106 0.000005399 -0.000005733 0.000003408 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AuxInfo=1/0/N:23,21,24,19,17,16,15,20,22,25,13,12,14,18,11,10,9,4,6,7,8,3,2,5,1/CRV:4.3,5.3,8.3,9.3,10.3,14.3,16.2,19.1,21.1,24.1/rA:44OOOOO1O1OO1NN2NCCCCCC3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s10s11s19;;s6s11s21;s21;s23;s7s8s24;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s19;s11;s21;s21;s23;s23;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000124305 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H19N3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.16509999999977 0 1 AuxInfo=1/0/N:23,21,24,19,17,16,15,20,22,25,13,12,14,18,11,10,9,4,6,7,8,3,2,5,1/CRV:4.3,5.3,8.3,9.3,10.3,14.3,16.2,19.1,21.1,24.1/rA:44OOOOO1O1OO1NN2NCCCCCC3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s10s11s19;;s6s11s21;s21;s23;s7s8s24;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s19;s11;s21;s21;s23;s23;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21602.inp" -scrdir="/scratch/" chk=000124305-Freq.chk nprocshared=12 mem=21GB #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 000124305 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 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| 0.000279 0.000063 0.085790 0.026000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589935e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.4074322402 288 676 288 94 94 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 0 338.16509999999977 AuxInfo=1/0/N:23,21,24,19,17,16,15,20,22,25,13,12,14,18,11,10,9,4,6,7,8,3,2,5,1/CRV:4.3,5.3,8.3,9.3,10.3,14.3,16.2,19.1,21.1,24.1/rA:44OOOOO1O1OO1NN2NCCCCCC3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s10s11s19;;s6s11s21;s21;s23;s7s8s24;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s19;s11;s21;s21;s23;s23;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600437 0.000000 3.654735 3.214458 0.000000 2.898315 6.006999 4.520270 0.000000 4.168956 2.713032 5.297599 7.040181 0.000000 6.946499 8.549641 9.254974 8.514759 6.533444 0.000000 13.388238 14.261834 15.188174 15.000010 11.885872 6.554994 0.000000 12.055469 13.099192 13.611903 13.440250 10.973042 5.393021 2.322596 0.000000 2.421612 3.453054 4.726772 5.138894 2.343093 5.262169 11.403581 10.235748 0.000000 4.834312 4.802971 6.614975 7.481532 2.348632 4.291509 9.596759 8.702157 2.413995 0.000000 6.352208 7.015025 8.366669 8.580480 4.647664 2.346573 7.373331 6.516224 4.129665 2.299443 0.000000 2.433996 1.443025 2.516292 4.830437 2.874082 7.615302 13.577487 12.270167 2.552806 4.382080 6.384436 0.000000 2.393391 2.437561 1.455301 3.874569 4.397996 8.562877 14.704593 13.264394 3.676845 5.783010 7.629346 1.542065 0.000000 1.457483 2.517012 3.719445 4.332711 2.730097 6.694540 12.905240 11.697858 1.505488 3.763014 5.629580 1.563402 2.434193 0.000000 1.509044 3.662827 2.431486 2.473835 4.941977 7.851065 14.201781 12.697005 3.455566 5.788630 7.313952 2.418871 1.536078 2.415679 0.000000 2.437095 4.833629 3.256631 1.464410 6.305375 8.903920 15.358494 13.826574 4.766504 7.161220 8.592082 3.790321 2.595018 3.654485 1.524673 0.000000 2.736869 4.731199 5.391352 4.903027 3.600243 4.255465 10.655365 9.387379 1.373706 2.799066 3.712995 3.628444 4.444242 2.522503 3.766462 4.917189 0.000000 3.751475 3.479776 5.452978 6.551031 1.273848 5.314169 10.938180 9.948010 1.449044 1.381231 3.596661 3.087414 4.521996 2.505854 4.675742 6.053748 2.465202 0.000000 4.123040 5.785131 6.569874 6.110829 4.121084 2.899829 9.272159 8.052131 2.403434 2.458380 2.498119 4.791623 5.734287 3.798450 5.099003 6.247328 1.387890 2.849466 0.000000 4.962697 5.750098 7.069245 7.293552 3.559628 2.978614 8.716356 7.705703 2.727482 1.352096 1.405471 5.043031 6.260925 4.230295 5.943991 7.230270 2.394207 2.372095 1.434294 0.000000 8.661001 9.463601 10.687413 10.630070 7.043607 2.457245 4.949827 4.424009 6.553611 4.717342 2.466358 8.821984 10.023241 8.057469 9.604192 10.817722 5.941160 6.052129 4.582790 3.834441 0.000000 7.185864 8.266356 9.329073 9.098825 6.003216 1.262139 6.264454 5.346999 5.179437 3.661627 1.406427 7.505945 8.630260 6.676788 8.126956 9.308541 4.452951 4.885668 3.077339 2.537625 1.531847 0.000000 9.623718 10.608412 11.504122 11.329886 8.325683 2.920350 3.769653 2.906640 7.654803 5.998092 3.732117 9.856493 10.960276 9.151529 10.447869 11.622046 6.892003 7.288647 5.512927 5.004806 1.544401 2.550028 0.000000 11.074895 11.903249 12.952461 12.840293 9.506637 4.371173 2.405401 2.480840 9.034326 7.204845 4.975275 11.238828 12.400451 10.538959 11.936752 13.124465 8.339027 8.547498 6.958164 6.330477 2.546360 3.907087 1.539939 0.000000 12.121019 13.054605 13.853293 13.690457 10.765095 5.328313 1.404209 1.249225 10.179048 8.466947 6.235706 12.315269 13.402575 11.672341 12.882933 14.040714 9.399990 9.777910 8.026455 7.532837 3.905993 5.092361 2.544196 1.517580 0.000000 3.005996 2.126190 2.611147 5.249377 2.918855 7.134864 12.904403 11.512097 2.572798 4.053208 5.910099 1.111836 2.174010 2.196033 2.843495 4.334110 3.488814 2.955303 4.465485 4.647237 8.281607 7.000398 9.222376 10.610555 11.618363 0.000000 2.808542 2.493735 2.131602 4.123851 4.760606 9.368324 15.561035 14.200948 4.288488 6.400687 8.360737 2.155936 1.111220 2.853137 2.194054 2.732522 5.156354 5.063138 6.488044 6.974289 10.791647 9.408127 11.807047 13.224702 14.284216 3.053376 0.000000 2.103352 2.565437 4.425407 4.873777 2.687735 7.200433 13.337377 12.287313 2.118168 4.022112 5.994752 2.206812 3.042239 1.105649 3.193467 4.173279 3.199082 2.744193 4.371018 4.641773 8.415846 7.099760 9.623652 10.944998 12.162220 3.042528 3.076156 0.000000 2.142666 4.211801 2.554655 2.716522 5.206345 7.376811 13.623076 12.000307 3.553634 5.714881 7.010216 2.831510 2.183006 2.928383 1.107433 2.177358 3.600835 4.771955 4.793910 5.710715 9.195262 7.719550 9.908558 11.421306 12.273513 2.820121 3.098635 3.902592 0.000000 3.403738 5.288573 3.051293 2.057691 7.017561 9.655475 16.024200 14.394356 5.596207 7.938324 9.367195 4.302054 2.893212 4.491684 2.155775 1.102143 5.758448 6.827953 7.052694 8.022100 11.574700 10.072322 12.309378 13.826705 14.680167 4.726687 3.047812 5.073181 2.508034 0.000000 2.677640 4.741892 3.683652 2.136107 6.358627 9.480686 15.974051 14.548474 5.047193 7.447907 9.027491 3.960345 2.807396 3.754431 2.164832 1.110694 5.372653 6.254253 6.743640 7.639398 11.312845 9.820105 12.220186 13.693638 14.686936 4.731986 2.497330 3.980341 3.092291 1.804354 0.000000 3.973869 1.004819 4.081212 6.627270 1.844293 8.083568 13.595905 12.547839 3.194203 4.091984 6.364791 1.961724 3.283237 2.643054 4.316451 5.575628 4.548657 2.833634 5.433808 5.177542 8.789722 7.677902 9.998256 11.231379 12.431072 2.383167 3.422225 2.563766 4.779380 6.122887 5.502542 0.000000 4.356137 2.983931 0.990471 5.439176 5.306020 9.825642 15.600401 14.075859 5.170678 6.860995 8.740106 2.736637 2.002050 4.156499 3.293213 4.107082 6.002680 5.673531 7.139305 7.471756 11.084215 9.788641 11.948194 13.355549 14.284765 2.837749 2.375962 4.727659 3.496535 3.891497 4.363789 3.869573 0.000000 2.264876 5.057970 5.187882 3.931024 4.435318 4.791709 11.305794 9.938934 2.092766 3.888521 4.663335 3.805653 4.241604 2.666697 3.228050 4.157422 1.092281 3.423131 2.187719 3.420427 6.741228 5.217919 7.570954 9.050708 10.030935 3.785604 4.936875 3.402569 3.037140 5.014565 4.690012 5.075787 5.931341 0.000000 2.523418 5.937995 4.978073 0.991308 6.660035 7.935347 14.467898 13.011030 4.671737 6.976321 8.017661 4.778212 4.086526 3.973337 2.660577 2.004219 4.361786 6.098674 5.547429 6.745111 10.045105 8.519498 10.801626 12.287617 13.191157 5.252947 4.305539 4.409246 3.002906 2.879231 2.393114 6.443077 5.864377 3.372755 0.000000 4.766891 6.790066 7.275859 6.327478 5.208950 2.223097 8.756638 7.451012 3.401489 3.434701 2.783209 5.708962 6.501152 4.695025 5.678721 6.688796 2.175198 3.936878 1.088084 2.206990 4.351010 2.828746 5.055942 6.536639 7.495767 5.353704 7.285041 5.294940 5.262317 7.468715 7.262469 6.491118 7.922549 2.572510 5.753609 0.000000 6.921452 7.094915 8.728111 9.322445 4.563821 3.244251 7.355084 6.708221 4.570943 2.342796 1.026006 6.655400 8.010863 6.022725 7.873085 9.211965 4.424480 3.723996 3.358882 2.031275 2.572452 2.101078 3.952363 4.976698 6.311062 6.175562 8.699755 6.294163 7.624462 9.977539 9.591171 6.341178 8.996334 5.446679 8.771988 3.780273 0.000000 8.892485 9.261369 10.666986 11.050136 6.768165 3.328477 5.174394 4.795254 6.640128 4.542968 2.547955 8.755408 10.049349 8.129023 9.796891 11.097401 6.236265 5.919023 4.954064 3.939689 1.107632 2.186788 2.196358 2.847006 4.219758 8.177208 10.806383 8.457343 9.413083 11.830618 11.565439 8.521673 10.970378 7.140548 10.498644 4.937487 2.222256 0.000000 9.017596 9.913332 11.312502 11.004329 7.410594 2.909697 5.000011 4.903646 6.944464 5.125939 2.984552 9.320988 10.535025 8.423842 10.083716 11.238045 6.339726 6.441593 5.009955 4.285929 1.110194 2.138110 2.180942 2.725728 4.179634 8.889225 11.229867 8.662011 9.763838 12.062439 11.657298 9.208592 11.717350 7.119270 10.341786 4.766988 3.041021 1.778962 0.000000 9.495811 10.850610 11.560485 10.976117 8.673067 2.574796 4.051280 2.992305 7.715755 6.336257 4.064867 9.988895 10.987844 9.183840 10.328809 11.401753 6.791428 7.547450 5.420108 5.188299 2.170033 2.698780 1.103788 2.184495 2.836479 9.395641 11.837059 9.681535 9.768474 12.096639 12.024278 10.307622 12.085014 7.338057 10.431079 4.770331 4.514446 3.094545 2.565489 0.000000 9.560442 10.415071 11.121837 11.221737 8.262108 3.200995 4.091861 2.711893 7.609892 6.004245 3.877902 9.636928 10.709107 9.084196 10.244088 11.460507 6.874885 7.249746 5.544971 5.054648 2.187525 2.864492 1.104860 2.177288 2.741596 8.903407 11.615840 9.654279 9.621532 12.068161 12.124693 9.843165 11.546892 7.547413 10.779358 5.125466 4.091246 2.520545 3.098176 1.766268 0.000000 11.341752 11.832849 13.052953 13.284172 9.373892 4.961351 2.703392 3.100894 9.175085 7.154722 5.066024 11.283225 12.525083 10.675216 12.193458 13.454628 8.629723 8.524468 7.279793 6.458522 2.771993 4.246994 2.198922 1.109267 2.126839 10.635404 13.333580 11.045345 11.707275 14.149438 13.993942 11.105119 13.378682 9.432922 12.745143 7.010257 4.844624 2.622968 2.995796 3.111107 2.583757 0.000000 11.347994 12.296742 13.475622 13.114840 9.830411 4.616908 2.541209 3.231850 9.335493 7.524229 5.292009 11.652292 12.821968 10.832592 12.313955 13.450559 8.622804 8.864601 7.242986 6.639825 2.841758 4.200829 2.202463 1.106402 2.139215 11.109369 13.592074 11.153682 11.866070 14.212941 13.962739 11.604446 13.897573 9.316038 12.495466 6.797407 5.303510 3.272738 2.566551 2.537411 3.107184 1.766986 0.000000 14.078929 15.006155 15.790309 15.582268 12.691855 7.236826 0.995944 2.398540 12.148102 10.403858 8.178793 14.280570 15.365208 13.642309 14.834229 15.973805 11.359167 11.728173 9.983635 9.492961 5.797636 7.039065 4.501432 3.274318 1.971257 13.570386 16.253186 14.121716 14.204904 16.601754 16.632159 14.368246 16.217198 11.967815 15.082921 9.420163 8.199555 6.038517 5.917052 4.684661 4.675361 3.587861 3.485772 0.000000 C14H19N3O8 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 0 338.16509999999977 AuxInfo=1/0/N:23,21,24,19,17,16,15,20,22,25,13,12,14,18,11,10,9,4,6,7,8,3,2,5,1/CRV:4.3,5.3,8.3,9.3,10.3,14.3,16.2,19.1,21.1,24.1/rA:44OOOOO1O1OO1NN2NCCCCCC3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s9s12;s1s13;s4s15;s9;s5s9s10;s17;s10s11s19;;s6s11s21;s21;s23;s7s8s24;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s19;s11;s21;s21;s23;s23;s24;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5045508 0.0585680 0.0553181 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= 12760 LenP2D= 39478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.58D-03 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= 261 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1308.80300457348 -1308.82364205905 -0.020637485567 -1308.72268476487 0.100957294174 -1306.68510779809 2.037576966781 -1306.68507579230 0.000032005791 -1306.01267082506 0.672404967245 -1300.95762028932 5.055050535736 -1298.87437967435 2.083240614968 -1307.19078107883 -8.316401404478 -1304.48895274281 2.701828336021 -1309.00310392384 -4.514151181026 -1309.06095316167 -0.057849237829 -1309.31776867018 -0.256815508517 -1309.32818453466 -0.010415864480 -1309.37371932807 -0.045534793407 -1309.37909538035 -0.005376052276 -1309.37955090598 -0.000455525631 -1309.37959982475 -0.000048918768 -1309.37960079133 -0.000000966588 -1309.37960328314 -0.000002491810 -1309.37960436239 -0.000001079242 -1309.37960487032 -0.000000507938 -1309.37960497561 -0.000000105289 -1309.37960499403 -0.000000018417 -1309.37960499620 -0.000000002174 -1309.37960499650 -0.000000000299 -1309.37960499653 -0.000000000029 -1309.37960500 27 1.303635632759e+03 -7.330565342550e+03 2.585142672554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878308306. IVT= 273130 IEndB= 273130 NGot= 2818572288 MDV= 1952332623 LenX= 1952332623 LenY= 1952249238 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= 2818571556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048411. 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= 1.82D-14 1.00D-09 XBig12= 4.50D+02 1.08D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.95D+02 2.45D+00. 132 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 5.55D-01 4.91D-02. 132 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.62D-04 1.68D-03. 96 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.44D-08 1.87D-05. 16 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.90D-12 3.49D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.48D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 643 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.355 -10.164 190.046 11.681 1.263 130.419 443.434 -37.848 405.239 24.723 5.749 224.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4017.300S 2017-08-27T02:01:38.000+02:00 -18.82029 -18.80898 -18.78196 -18.77846 -18.77136 -18.76724 -18.76021 -18.75670 -14.09117 -14.07226 -14.02076 -10.04979 -10.04789 -10.03969 -10.02484 -10.02118 -9.98985 -9.97648 -9.97571 -9.97422 -9.95723 -9.93739 -9.93627 -9.93374 -9.91865 -1.02670 -1.00137 -0.98707 -0.97962 -0.95420 -0.94718 -0.93605 -0.93394 -0.92103 -0.89985 -0.84569 -0.75808 -0.74860 -0.73189 -0.71367 -0.69623 -0.65755 -0.63328 -0.62365 -0.59567 -0.57218 -0.55872 -0.55619 -0.54205 -0.52822 -0.50764 -0.50358 -0.48849 -0.47989 -0.46941 -0.46504 -0.45916 -0.44728 -0.44315 -0.43860 -0.42661 -0.41963 -0.41727 -0.41675 -0.41114 -0.40416 -0.38932 -0.38902 -0.38304 -0.37807 -0.37468 -0.36203 -0.35981 -0.35815 -0.34239 -0.33606 -0.33326 -0.33115 -0.32606 -0.31217 -0.30927 -0.29187 -0.28660 -0.28448 -0.26345 -0.25493 -0.24806 -0.24493 -0.24238 -0.24066 -0.23410 -0.23033 -0.22860 -0.22588 -0.11026 -0.06570 -0.06177 -0.03957 -0.00954 0.02877 0.03692 0.03826 0.04809 0.05039 0.05121 0.06527 0.07216 0.08198 0.09150 0.09312 0.09815 0.10350 0.10728 0.11451 0.11803 0.12247 0.12770 0.12980 0.13585 0.14346 0.14836 0.15488 0.15592 0.16099 0.16512 0.16874 0.17179 0.17851 0.18334 0.19143 0.19693 0.19872 0.20624 0.21078 0.21797 0.21947 0.22901 0.23258 0.24068 0.24339 0.25194 0.25758 0.26241 0.26828 0.27022 0.27873 0.29056 0.29229 0.29563 0.29756 0.30964 0.32205 0.32723 0.32822 0.33890 0.34540 0.34666 0.35243 0.35481 0.36936 0.37244 0.37485 0.37990 0.38595 0.38767 0.39378 0.39785 0.40847 0.40917 0.41509 0.42515 0.43301 0.43970 0.45084 0.46086 0.46844 0.47603 0.48163 0.48679 0.50492 0.51492 0.52879 0.53771 0.53947 0.54529 0.55758 0.56165 0.59270 0.61540 0.62031 0.62895 0.63514 0.64428 0.64697 0.65565 0.66595 0.68260 0.70494 0.71425 0.73797 0.74954 0.76284 0.76742 0.77536 0.78058 0.78649 0.79539 0.80071 0.80331 0.81766 0.82367 0.82926 0.84675 0.85395 0.86328 0.87757 0.88284 0.89221 0.90550 0.90859 0.91787 0.92523 0.93552 0.94389 0.95621 0.97070 0.97465 0.98704 0.99509 1.01203 1.01604 1.01823 1.04482 1.05318 1.06839 1.08207 1.09546 1.10400 1.11634 1.13495 1.13550 1.15616 1.15789 1.19170 1.19947 1.21606 1.23602 1.28029 1.29248 1.33190 1.35598 1.41675 1.43651 1.46992 1.51866 1.55183 1.65678 1.66676 1.67168 1.68597 1.69610 1.75238 1.81545 22.30916 22.35829 22.39934 22.42818 22.43582 22.50236 22.50838 22.53777 22.55427 22.59543 22.62299 22.63509 22.64476 22.68989 31.44838 31.45357 31.53030 41.44103 41.47879 41.49134 41.51207 41.52397 41.52747 41.54305 41.56751 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 O O O N N N 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 -0.325505 -0.445074 -0.432508 -0.433624 -0.302030 -0.233650 -0.416625 -0.225294 -0.195681 -0.062951 -0.408823 -0.142823 -0.164394 -0.088436 -0.056288 -0.352991 -0.100007 0.079829 -0.288652 0.200201 -0.545012 0.226173 -0.360560 -0.473905 0.179088 0.247263 0.239917 0.288797 0.255273 0.244418 0.196074 0.386736 0.365308 0.296793 0.348993 0.313214 0.341410 0.224807 0.244877 0.259333 0.237169 0.247863 0.251600 0.379697 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 O O O N N N C C C C C C C C C C C C C C -0.325505 -0.058338 -0.067199 -0.084630 -0.302030 -0.233650 -0.036928 -0.225294 -0.195681 -0.062951 -0.067413 0.104440 0.075523 0.200361 0.198985 0.087500 0.196786 0.079829 0.024562 0.200201 -0.075328 0.226173 0.135942 0.025558 0.179088 0.00000 -1.23172028e+00 -5.78104479e-01 -6.65886723e-01 3.11355023e+02 -1.01639965e+01 1.90045504e+02 1.16806692e+01 1.26312357e+00 1.30419090e+02 -5.0583 -1.4051 -0.0011 0.0004 0.0010 4.5754 9.3609 17.1896 22.5153 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 8.5161 17.1855 22.5017 36.5380 45.1384 49.5562 66.9920 73.1467 80.8135 88.1604 95.6789 110.7944 129.9401 157.8985 158.3097 184.2908 201.1690 237.0671 250.9145 254.2839 265.5463 293.9997 322.9582 333.8732 351.3455 369.3898 379.5192 410.5750 433.2964 441.4218 450.9520 481.7587 506.4443 536.5350 540.1477 565.4029 571.6565 581.9103 588.5675 623.3618 642.6591 650.3165 677.4224 712.5712 717.6834 743.3464 748.5905 769.2001 783.8871 794.3160 818.5392 844.2296 851.5554 868.0997 915.7776 954.3945 966.5455 979.3307 987.8251 992.7784 1015.9076 1020.8570 1021.5246 1036.6421 1051.6038 1056.6246 1061.1296 1072.5198 1079.4596 1086.9922 1114.0696 1126.6175 1146.0480 1162.8110 1178.6430 1179.7873 1189.2923 1229.5378 1237.8902 1243.4173 1254.6597 1260.5719 1269.7591 1280.5714 1284.7974 1290.5126 1298.1964 1314.2692 1331.1811 1344.4703 1349.9197 1362.5632 1377.3202 1381.6272 1393.0412 1400.3309 1418.3297 1438.9179 1446.1861 1454.4112 1468.2656 1481.2946 1532.1796 1575.9877 1621.1987 1633.3833 1671.3221 2960.7794 2968.2657 2968.9296 2979.6912 2984.8731 3019.1180 3021.4725 3025.7322 3034.3964 3041.8749 3089.3300 3094.0717 3186.7966 3227.1774 3340.0566 3501.4253 3512.7937 3560.2338 3573.9961 7.6742 9.7282 6.4456 7.5136 6.3683 3.6376 6.8856 2.6431 3.5816 3.7176 5.9999 6.6144 4.8601 3.4913 4.2947 4.6614 7.2923 5.0764 6.5431 6.1280 6.1355 5.8765 5.6769 7.2239 4.0774 1.2840 3.9822 1.4687 2.7651 3.2111 4.0554 3.9996 1.9148 5.2582 4.3780 3.9949 5.2150 5.7264 5.6361 4.6745 1.3864 5.5661 2.6980 4.0592 1.1098 1.4234 3.0500 1.9645 4.4343 4.1725 3.7987 1.4189 1.7875 3.8237 5.1107 4.2097 5.3995 4.5548 1.5387 2.4601 3.8659 3.5737 3.2988 3.3380 3.2812 2.0284 3.4801 3.0556 3.2889 2.3203 2.1085 1.8213 2.2312 1.9896 1.7448 1.2717 1.2903 1.1331 1.4013 1.2862 1.2871 1.4853 1.3328 1.2574 1.3380 1.4484 1.3342 1.3627 1.3979 1.2217 1.5509 1.8521 1.8150 1.3220 1.6964 3.4410 1.6359 1.0923 1.0889 1.0835 2.9129 1.0867 3.4255 6.7415 7.9238 6.5803 8.4085 1.0832 1.0603 1.0689 1.0849 1.0631 1.0850 1.0703 1.0897 1.0866 1.0958 1.1034 1.0960 1.0923 1.0974 1.0643 1.0762 1.0640 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