Gaussian 09 GINC-KIMIK2026 CBGUSER 000006831 EM64L-G09RevD.01 17-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 414.07472199999995 0 1 AuxInfo=1/0/N:22,27,24,21,25,19,18,23,26,20,16,17,15,14,5,4,10,11,12,13,8,9,6,3,7,2,1/E:(18,19)/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,17.1,20.1,22.1,26.4,27.4/rA:41P4P4OOOOOOO1O1OOO1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1;s1;;s2;s2;s2;;;;;s4;s5s18;s3s14s18;s3s19;s6s21;s14s16;s14s15;s15s23;s10s17s25;s16s17;s18;s19;s20;s21;s22;s22;s4;s5;s24;s16;s27;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16995.inp" -scrdir="/scratch/" chk=000006831.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 000006831 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 31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 8 10 11 12 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 24 25 27 6 7 8 9 7 11 12 13 20 21 18 34 19 35 22 39 26 40 41 20 23 24 24 25 23 27 37 26 27 19 20 28 21 29 30 22 31 32 33 25 36 26 38 1.7193 1.7353 1.7177 1.5719 1.7369 1.6941 1.6843 1.5914 1.4818 1.4922 1.4558 0.9986 1.4639 0.9885 1.487 0.9906 1.2549 0.9914 1.0196 1.4551 1.3943 1.4278 1.3361 1.4101 1.3847 1.411 1.0223 1.464 1.3104 1.561 1.5586 1.1058 1.5438 1.1066 1.1075 1.5197 1.1066 1.108 1.1046 1.4074 1.09 1.4729 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 7 7 7 11 11 12 20 18 19 1 1 1 2 2 20 20 23 24 23 23 27 26 4 4 4 19 19 20 5 5 5 18 18 21 3 3 3 14 14 18 3 3 3 19 19 22 6 6 6 21 21 32 14 14 16 14 14 15 15 15 23 10 10 17 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 11 12 14 14 14 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 9 8 9 9 11 12 13 12 13 13 21 34 35 22 2 39 40 41 23 24 24 25 27 37 37 27 19 20 28 20 28 28 18 21 29 21 29 29 14 18 30 18 30 30 19 22 31 22 31 31 21 32 33 32 33 33 16 25 25 15 36 36 23 26 26 17 25 25 17 38 38 105.1999 99.3912 114.8624 99.6224 116.7781 118.3941 101.4519 104.5488 110.8278 101.5192 117.8517 118.5247 108.2392 107.2072 111.0109 122.1649 134.4706 115.8918 114.4218 113.3902 125.0574 129.1059 105.5344 106.0815 115.4093 123.7847 120.7719 122.2234 109.919 106.8191 110.8651 104.7313 112.6271 111.562 110.3664 109.3665 112.3086 102.8878 110.752 110.7574 108.9079 105.956 109.2965 115.6113 109.3263 107.5766 102.5688 110.2236 109.1771 114.3822 110.0594 110.1203 105.9351 111.3461 108.7398 111.6963 109.1382 109.8649 129.8472 107.2706 122.8737 111.7518 122.2018 125.8482 109.3534 129.9662 120.6803 120.4955 126.2277 113.276 125.5286 114.4082 120.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 7 9 11 12 13 7 12 13 7 11 13 21 21 21 20 20 20 34 34 34 35 35 35 1 1 1 23 23 23 24 24 24 20 20 24 24 20 20 23 23 25 25 24 24 27 27 37 37 23 23 37 37 27 27 26 26 4 4 4 20 20 20 28 28 28 4 4 4 19 19 19 28 28 28 5 5 5 18 18 18 29 29 29 3 3 3 19 19 19 31 31 31 14 14 16 16 15 15 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 6 6 6 7 7 7 8 8 8 7 7 7 11 11 11 12 12 12 20 20 20 21 21 21 18 18 18 19 19 19 22 22 22 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 23 23 23 23 27 27 27 27 26 26 27 27 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 2 2 2 39 39 39 1 1 1 40 40 40 41 41 41 14 18 30 19 22 31 19 20 28 18 21 29 21 32 33 3 18 30 3 18 30 16 25 16 25 15 36 15 36 14 36 23 26 14 25 14 25 17 38 17 38 10 25 16 38 5 21 29 5 21 29 5 21 29 3 14 30 3 14 30 3 14 30 3 22 31 3 22 31 3 22 31 6 32 33 6 32 33 6 32 33 15 26 15 26 10 17 10 17 55.0989 -47.6396 -175.0751 30.5289 133.095 -98.1629 -173.0956 79.592 -48.0774 130.0384 24.7857 -104.0125 112.2351 -140.1354 -8.9199 -91.2779 163.5197 32.719 -144.1989 -19.2279 96.4227 36.6895 158.8899 -80.0287 -28.5885 -141.6731 96.5849 105.5109 -141.9898 -18.6034 -156.515 -34.8896 86.2978 -147.8538 93.0397 -28.4939 39.3965 -79.7101 158.7563 4.2726 -174.6684 178.4387 -0.5023 174.7521 -10.0866 0.9075 176.0688 -0.9123 -175.8605 0.5735 -179.2682 -179.809 -1.0131 -1.9212 176.8747 0.4128 -179.6237 -177.544 2.4194 179.0941 -0.6136 0.4148 -179.5468 29.5773 -87.0255 154.5832 144.0021 27.3993 -90.992 -94.5798 148.8174 30.4261 110.7386 -128.5434 -6.0755 -5.8442 114.8738 -122.6583 -127.9605 -7.2426 115.2253 -156.0832 84.5824 -39.9984 -38.77 -158.1044 77.3148 79.6176 -39.7169 -164.2977 70.1612 -51.2389 -172.9192 -174.9037 63.6962 -57.9841 -50.3552 -171.7553 66.5644 -0.0215 179.8374 -179.0534 0.8055 0.1665 179.8543 -179.6598 0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100288 LenC2= 15786 LenP2D= 47345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.77D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00108 0.00186 0.00232 0.00365 0.00537 0.00632 0.01081 0.01142 0.01161 0.01241 0.01427 0.01495 0.01603 0.01800 0.02057 0.02091 0.02281 0.02674 0.03028 0.03129 0.03614 0.03799 0.04341 0.04445 0.04961 0.05083 0.05603 0.05706 0.05893 0.06044 0.06115 0.06524 0.06740 0.07825 0.08299 0.08573 0.09130 0.09896 0.10619 0.10889 0.11858 0.12692 0.13341 0.13731 0.14397 0.14617 0.14697 0.15277 0.15828 0.15986 0.16002 0.16008 0.16200 0.16881 0.17356 0.17673 0.18669 0.19380 0.20033 0.20460 0.21319 0.22457 0.22717 0.23350 0.24038 0.24350 0.24952 0.24981 0.25003 0.25172 0.25735 0.26713 0.27988 0.28352 0.30382 0.31186 0.32192 0.32822 0.32886 0.32959 0.32968 0.32991 0.33064 0.33177 0.33460 0.33992 0.34181 0.34387 0.34982 0.35195 0.35578 0.36311 0.36844 0.37612 0.38539 0.39943 0.41320 0.41755 0.42414 0.42911 0.43975 0.44443 0.45967 0.47260 0.48112 0.49387 0.49731 0.49779 0.53460 0.55739 0.57050 0.62343 0.69279 0.81452 1.13003 3.85044 RFO step: Lambda=-1.28219839D-07. 1 2 0.00076847 0.00000082 0.00000072 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.24609 3.27192 3.25094 2.97155 3.32244 3.18570 3.19218 2.99369 2.79204 2.82587 2.75093 1.88665 2.76660 1.86836 2.81066 1.87164 2.37075 1.87348 1.93742 2.75754 2.63282 2.70096 2.52527 2.66360 2.61802 2.66684 1.93221 2.76801 2.47621 2.94663 2.94065 2.09034 2.91641 2.09119 2.09257 2.86854 2.08978 2.09098 2.08721 2.65993 2.06031 2.78370 2.07362 1.81254 1.72684 2.02555 1.81761 1.97535 2.07005 1.72856 1.81713 1.99014 1.82822 2.01659 2.04536 1.90726 1.87260 1.93675 2.14880 2.26380 2.03187 2.02933 1.98146 2.17144 2.26372 1.84272 1.85291 2.01313 2.16197 2.10773 2.13423 1.91935 1.86606 1.93565 1.82672 1.96437 1.94641 1.92847 1.90185 1.95889 1.79800 1.93270 1.93733 1.90014 1.85229 1.90582 2.00606 1.91102 1.88604 1.79782 1.92101 1.90153 1.98761 1.92096 1.92947 1.83660 1.93735 1.90218 1.95119 1.90904 1.92506 2.26414 1.87256 2.14639 1.94824 2.13552 2.19626 1.90825 2.26984 2.10509 2.10197 2.20441 1.97679 2.19057 1.99688 2.09573 1.44778 -0.42092 -2.65589 -0.27861 1.52138 -2.49003 3.13693 1.27238 -0.94160 3.01882 1.13723 -1.11249 -0.94477 0.92780 -3.07766 -1.67425 2.80224 0.54150 -2.40105 -0.23261 1.79649 0.55884 2.68441 -1.48049 -0.50709 -2.48074 1.67702 1.80759 -2.51205 -0.35898 -2.81475 -0.70097 1.42261 -2.70051 1.50815 -0.61811 0.56795 -1.50657 2.65036 0.07947 -3.04688 3.11982 -0.00652 3.04546 -0.17691 0.01245 3.07327 -0.01289 -3.07031 0.00849 -3.13154 3.14048 -0.01847 -0.02932 3.09492 0.00973 -3.13234 -3.10460 0.03650 3.12387 -0.01289 0.00628 -3.13480 0.54399 -1.48525 2.72552 2.54287 0.51362 -1.55879 -1.62356 2.63038 0.55797 1.85079 -2.33134 -0.19160 -0.18520 1.91585 -2.22759 -2.31376 -0.21271 1.92703 -2.69717 1.50612 -0.67168 -0.64903 -2.72892 1.37646 1.42015 -0.65975 -2.83755 1.23435 -0.87035 -3.00767 -3.04041 1.13807 -0.99924 -0.86716 -2.97187 1.17400 -0.00091 3.13929 -3.12852 0.01168 0.00767 -3.13909 -3.13221 0.00421 0.00000 0.00008 -0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00008 0.00004 0.00002 -0.00009 0.00001 -0.00005 0.00008 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00015 0.00003 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 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0.00012 0.00012 0.00008 0.00027 0.00011 0.00012 -0.00004 -0.00008 -0.00031 0.00009 -0.00014 -0.00010 0.00013 0.00007 -0.00005 -0.00011 0.00007 -0.00039 -0.00020 -0.00023 0.00029 0.00003 0.00055 -0.00030 -0.00031 0.00037 -0.00018 0.00021 0.00018 0.00020 0.00015 0.00013 0.00015 0.00020 0.00018 0.00020 -0.00018 -0.00016 -0.00021 -0.00014 -0.00012 -0.00017 -0.00017 -0.00015 -0.00020 -0.00004 -0.00013 -0.00009 -0.00006 -0.00015 -0.00011 -0.00009 -0.00018 -0.00014 0.00002 0.00002 -0.00005 0.00008 0.00008 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00009 -0.00016 -0.00006 0.00028 0.00029 0.00015 0.00016 -0.00011 0.00019 -0.00020 0.00001 -0.00007 -0.00012 0.00000 -0.00002 -0.00005 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00013 -0.00003 0.00000 -0.00004 -0.00005 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00020 -0.00017 0.00026 0.00020 -0.00041 -0.00002 0.00020 0.00015 -0.00010 -0.00017 -0.00014 0.00009 0.00001 -0.00012 0.00009 -0.00009 0.00026 0.00028 0.00015 0.00009 -0.00010 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00010 0.00002 0.00004 0.00000 0.00006 -0.00006 0.00014 0.00002 -0.00005 -0.00004 -0.00002 0.00005 -0.00001 -0.00002 -0.00008 -0.00007 0.00014 0.00002 0.00003 -0.00002 0.00006 -0.00006 -0.00003 -0.00003 0.00003 -0.00015 0.00007 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00135 -0.00156 -0.00156 0.00116 0.00110 0.00094 0.00067 0.00046 0.00085 -0.00084 -0.00076 -0.00093 -0.00378 -0.00359 -0.00372 0.00053 0.00032 0.00059 0.00015 0.00007 0.00022 -0.00004 0.00005 0.00002 -0.00111 -0.00109 -0.00111 0.00144 0.00142 0.00152 0.00039 0.00048 0.00040 -0.00014 -0.00011 -0.00018 0.00029 0.00032 0.00025 0.00077 0.00028 0.00043 -0.00006 -0.00028 -0.00031 0.00009 0.00006 -0.00008 -0.00006 0.00004 -0.00017 -0.00043 0.00013 -0.00130 -0.00074 -0.00027 0.00036 0.00057 0.00120 -0.00053 -0.00057 0.00052 -0.00015 0.00025 0.00014 0.00020 0.00014 0.00003 0.00009 0.00024 0.00013 0.00020 -0.00012 -0.00012 -0.00016 -0.00006 -0.00006 -0.00010 -0.00013 -0.00013 -0.00017 0.00006 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00005 -0.00013 -0.00009 0.00029 0.00023 0.00013 0.00036 0.00031 0.00021 0.00031 0.00025 0.00015 0.00001 0.00020 -0.00044 -0.00025 0.00063 0.00067 0.00039 0.00043 3.24597 3.27210 3.25074 2.97156 3.32237 3.18558 3.19218 2.99367 2.79198 2.82589 2.75091 1.88663 2.76658 1.86834 2.81079 1.87161 2.37075 1.87345 1.93737 2.75761 2.63282 2.70095 2.52528 2.66360 2.61804 2.66684 1.93221 2.76801 2.47621 2.94665 2.94059 2.09034 2.91641 2.09120 2.09256 2.86850 2.08977 2.09098 2.08719 2.65993 2.06031 2.78370 2.07362 1.81274 1.72666 2.02581 1.81781 1.97494 2.07003 1.72876 1.81728 1.99004 1.82805 2.01644 2.04545 1.90727 1.87248 1.93684 2.14871 2.26406 2.03214 2.02948 1.98155 2.17134 2.26378 1.84273 1.85291 2.01312 2.16198 2.10771 2.13423 1.91933 1.86596 1.93567 1.82676 1.96437 1.94647 1.92842 1.90199 1.95891 1.79795 1.93266 1.93732 1.90018 1.85229 1.90579 2.00597 1.91095 1.88619 1.79784 1.92104 1.90151 1.98768 1.92091 1.92944 1.83657 1.93738 1.90203 1.95126 1.90910 1.92506 2.26415 1.87255 2.14639 1.94824 2.13556 2.19622 1.90826 2.26984 2.10509 2.10197 2.20441 1.97679 2.19057 1.99688 2.09573 1.44643 -0.42249 -2.65745 -0.27745 1.52248 -2.48908 3.13760 1.27284 -0.94075 3.01797 1.13646 -1.11343 -0.94854 0.92420 -3.08138 -1.67372 2.80256 0.54209 -2.40090 -0.23254 1.79671 0.55880 2.68446 -1.48047 -0.50820 -2.48183 1.67591 1.80902 -2.51062 -0.35746 -2.81435 -0.70049 1.42301 -2.70065 1.50804 -0.61829 0.56825 -1.50625 2.65061 0.08024 -3.04660 3.12025 -0.00658 3.04517 -0.17722 0.01254 3.07333 -0.01297 -3.07037 0.00853 -3.13171 3.14006 -0.01833 -0.03061 3.09418 0.00946 -3.13198 -3.10404 0.03771 3.12334 -0.01346 0.00680 -3.13495 0.54424 -1.48512 2.72572 2.54300 0.51365 -1.55870 -1.62332 2.63051 0.55816 1.85067 -2.33146 -0.19176 -0.18527 1.91579 -2.22770 -2.31389 -0.21283 1.92686 -2.69712 1.50610 -0.67166 -0.64900 -2.72897 1.37645 1.42010 -0.65987 -2.83764 1.23464 -0.87012 -3.00754 -3.04005 1.13838 -0.99904 -0.86685 -2.97161 1.17415 -0.00090 3.13950 -3.12896 0.01143 0.00830 -3.13843 -3.13181 0.00465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000024 0.005764 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.742780e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 8 10 11 12 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 24 25 27 6 7 8 9 7 11 12 13 20 21 18 34 19 35 22 39 26 40 41 20 23 24 24 25 23 27 37 26 27 19 20 28 21 29 30 22 31 32 33 25 36 26 38 1.7178 1.7314 1.7203 1.5725 1.7582 1.6858 1.6892 1.5842 1.4775 1.4954 1.4557 0.9984 1.464 0.9887 1.4873 0.9904 1.2545 0.9914 1.0252 1.4592 1.3932 1.4293 1.3363 1.4095 1.3854 1.4112 1.0225 1.4648 1.3104 1.5593 1.5561 1.1062 1.5433 1.1066 1.1073 1.518 1.1059 1.1065 1.1045 1.4076 1.0903 1.4731 1.0973 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 6 6 6 7 7 8 7 7 7 11 11 12 20 18 19 1 1 1 2 2 20 20 23 24 23 23 27 26 4 4 4 19 19 20 5 5 5 18 18 21 3 3 3 14 14 18 3 3 3 19 19 22 6 6 6 21 21 32 14 14 16 14 14 15 15 15 23 10 10 17 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 11 12 14 14 14 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 9 8 9 9 11 12 13 12 13 13 21 34 35 22 2 39 40 41 23 24 24 25 27 37 37 27 19 20 28 20 28 28 18 21 29 21 29 29 14 18 30 18 30 30 19 22 31 22 31 31 21 32 33 32 33 33 16 25 25 15 36 36 23 26 26 17 25 25 17 38 38 103.8509 98.9405 116.0556 104.1414 113.1793 118.6052 99.0392 104.1137 114.0266 104.7491 115.5418 117.1905 109.2781 107.2921 110.9675 123.1171 129.7063 116.4175 116.2721 113.5294 124.4144 129.7017 105.5803 106.1638 115.3439 123.872 120.7642 122.2826 109.9709 106.9174 110.9046 104.6634 112.5499 111.5212 110.4933 108.9678 112.2361 103.0176 110.7356 111.0011 108.8698 106.1285 109.1953 114.9387 109.4936 108.0623 103.0075 110.066 108.9494 113.8819 110.0631 110.5506 105.2293 111.0021 108.9871 111.7947 109.3797 110.2978 129.7257 107.2896 122.9788 111.6261 122.3563 125.8364 109.3349 130.0521 120.6129 120.4342 126.3035 113.2616 125.5104 114.413 120.0767 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 8 9 6 7 9 11 12 13 7 12 13 7 11 13 21 21 21 20 20 20 34 34 34 35 35 35 1 1 1 23 23 23 24 24 24 20 20 24 24 20 20 23 23 25 25 24 24 27 27 37 37 23 23 37 37 27 27 26 26 4 4 4 20 20 20 28 28 28 4 4 4 19 19 19 28 28 28 5 5 5 18 18 18 29 29 29 3 3 3 19 19 19 31 31 31 14 14 16 16 15 15 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 6 6 6 7 7 7 8 8 8 7 7 7 11 11 11 12 12 12 20 20 20 21 21 21 18 18 18 19 19 19 22 22 22 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 23 23 23 23 27 27 27 27 26 26 27 27 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 22 22 22 2 2 2 39 39 39 1 1 1 40 40 40 41 41 41 14 18 30 19 22 31 19 20 28 18 21 29 21 32 33 3 18 30 3 18 30 16 25 16 25 15 36 15 36 14 36 23 26 14 25 14 25 17 38 17 38 10 25 16 38 5 21 29 5 21 29 5 21 29 3 14 30 3 14 30 3 14 30 3 22 31 3 22 31 3 22 31 6 32 33 6 32 33 6 32 33 15 26 15 26 10 17 10 82.9516 -24.1171 -152.1714 -15.963 87.1686 -142.6681 179.733 72.9019 -53.9496 172.9654 65.1583 -63.7412 -54.1312 53.1588 -176.3368 -95.9276 160.5565 31.0255 -137.5698 -13.3278 102.9313 32.0191 153.8051 -84.8258 -29.0539 -142.1358 96.0861 103.5671 -143.9297 -20.5679 -161.2731 -40.1625 81.5097 -154.728 86.4106 -35.4149 32.5414 -86.32 151.8545 4.5531 -174.5732 178.7525 -0.3737 174.4918 -10.1361 0.7131 176.0852 -0.7383 -175.9156 0.4864 -179.4241 179.9365 -1.058 -1.6796 177.3258 0.5577 -179.4701 -177.8807 2.0915 178.9844 -0.7385 0.3597 -179.611 31.1685 -85.0988 156.1609 145.6955 29.4282 -89.3122 -93.0233 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 414.07472199999995 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74227 1.22730 0.95403 1.02769 1.05242 0.19008 1.82948 1.82726 1.83081 0.16557 0.16639 0.16474 0.54999 0.52152 0.57405 0.27266 0.28726 0.15846 0.74224 1.22736 0.95326 1.02868 1.05147 0.18060 1.82813 1.82904 1.83112 0.16612 0.16577 0.16480 0.53263 0.54518 0.57676 0.28499 0.28663 0.18194 1.13236 0.85939 0.93473 0.94827 0.95957 1.10713 1.34593 0.22085 0.38574 0.47898 1.13233 0.85948 0.94387 0.91395 1.26381 0.99497 1.18632 0.47867 0.23299 0.44366 1.13233 0.85949 0.94245 0.91420 1.33112 1.01129 1.10190 0.54639 0.29290 0.31937 1.13243 0.85936 0.93719 0.96520 1.10238 1.19310 1.10529 0.40004 0.43631 0.39199 1.13241 0.85944 0.92540 0.98136 1.08726 1.10963 1.21618 0.46794 0.45644 0.53160 1.13236 0.85951 0.93846 0.95102 1.06826 1.19971 1.17100 0.33868 0.52415 0.48844 1.13278 0.85894 0.97855 0.99712 1.12792 1.19088 0.97959 0.44954 0.47366 0.34793 1.13256 0.85912 0.98041 0.85810 1.24990 1.02289 1.09009 0.39802 0.26255 0.34024 1.13237 0.85947 0.94388 0.95023 1.30152 0.99284 1.14451 0.55303 0.32188 0.43357 1.13237 0.85944 0.94000 0.96375 1.18016 1.16240 1.09552 0.44505 0.43879 0.44573 1.13273 0.85905 0.96528 1.00825 1.14606 1.17592 0.98868 0.46965 0.50313 0.36815 1.15920 0.83096 0.82865 0.70073 0.99307 1.03270 1.06858 0.12438 0.20640 0.25204 1.15988 0.83017 0.89713 0.78277 0.89022 1.02238 0.97424 -0.02326 0.23257 0.25759 1.15911 0.83117 0.82791 0.71174 1.00422 1.05485 1.07289 0.13965 0.27420 0.29310 1.15982 0.83029 0.89401 0.73067 1.10439 0.91836 0.88892 0.31088 0.05604 0.10634 1.17443 0.81403 0.74330 0.56410 0.90804 0.79114 0.85534 0.16116 0.01757 0.09766 1.17443 0.81404 0.74212 0.58469 0.88381 0.72191 0.94757 0.08807 0.07317 0.23266 1.17448 0.81400 0.75167 0.57241 0.72091 0.84081 0.96269 -0.01238 0.03749 0.15303 1.17446 0.81393 0.74954 0.53871 0.85598 0.76726 0.92267 -0.02462 0.04373 0.10276 1.17439 0.81409 0.74478 0.66493 0.84379 0.96141 0.78773 0.06572 0.19993 0.07462 1.17423 0.81416 0.76305 0.19107 0.82423 0.90750 0.87425 -0.03980 0.06719 0.08796 1.17443 0.81415 0.78083 0.45674 0.96109 0.79856 0.80455 0.15796 0.14784 0.15690 1.17427 0.81401 0.75530 0.43014 0.89924 0.87118 0.84853 0.00729 0.13889 0.18674 1.17451 0.81403 0.78885 0.27818 0.86776 0.82721 0.80010 0.20056 0.09472 0.11698 1.17446 0.81427 0.78240 0.42321 0.82368 0.85761 0.87694 0.14852 0.16876 0.16180 0.51423 0.22188 0.51229 0.22136 0.51119 0.23608 0.50782 0.21995 0.50597 0.24116 0.50805 0.23065 0.46687 0.15267 0.48031 0.13959 0.50171 0.16801 0.48726 0.18139 0.51119 0.24666 0.46385 0.12427 0.46311 0.12170 0.43490 0.11988 5.0686 11.5516 2.4837 12.8568 -208.0101 -172.0173 -175.4020 -34.8828 39.0281 11.4071 -22.8670 13.1258 9.7412 -34.8828 39.0281 11.4071 153.6653 126.1275 20.6662 67.1673 206.6490 49.7256 -116.1749 77.1938 63.1192 -38.0477 -12525.1471 -3552.7966 -1025.0429 -1348.7341 1065.0743 -811.6732 159.0397 270.7496 124.6988 -3160.2566 -2322.8549 -741.7286 -4.2216 244.6865 -164.7597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.07472199999995 AuxInfo=1/0/N:22,27,24,21,25,19,18,23,26,20,16,17,15,14,5,4,10,11,12,13,8,9,6,3,7,2,1/E:(18,19)/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,17.1,20.1,22.1,26.4,27.4/rA:41P4P4OOOOOOO1O1OOO1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1;s1;;s2;s2;s2;;;;;s4;s5s18;s3s14s18;s3s19;s6s21;s14s16;s14s15;s15s23;s10s17s25;s16s17;s18;s19;s20;s21;s22;s22;s4;s5;s24;s16;s27;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158868 0.000000 4.349461 3.479270 0.000000 7.043625 6.749191 3.280189 0.000000 5.966803 6.465096 3.637577 2.672388 0.000000 1.717755 3.307433 2.926827 5.349913 4.413572 0.000000 1.731423 1.758162 4.302373 7.437946 6.744620 2.715237 0.000000 1.720324 3.887757 5.015094 7.463071 5.839725 2.613177 2.722643 0.000000 1.572477 4.369693 5.519018 8.016375 7.032873 2.792181 2.759315 2.832404 0.000000 10.531095 7.786804 7.000457 7.686566 9.097535 9.647217 9.521936 10.919397 11.822274 0.000000 4.328918 1.685798 4.968853 8.223527 8.127377 4.840415 2.619994 5.089830 5.227110 7.984586 0.000000 3.654873 1.689231 2.639304 5.811796 6.108318 3.210853 2.719018 4.806218 4.612694 7.373185 2.673086 0.000000 3.804961 1.584194 3.423338 6.431284 5.864355 3.695897 2.805157 3.882407 5.277297 7.236003 2.766690 2.794429 0.000000 6.475532 4.592777 2.388904 3.600715 4.810228 5.242168 5.989041 6.984781 7.728877 4.690956 5.655902 3.822360 4.178766 0.000000 7.513748 4.925064 4.235664 5.736716 6.568025 6.665811 6.606063 7.807413 8.886036 3.123590 5.492304 4.715484 4.205405 2.288324 0.000000 8.700512 6.853353 4.449623 4.085948 6.256048 7.353293 8.245397 9.372689 9.785048 4.166513 7.688535 5.761708 6.633833 2.515477 3.622023 0.000000 10.473756 8.113611 6.440380 6.372706 8.336711 9.314754 9.723050 11.061505 11.637445 2.362438 8.585742 7.253410 7.773547 4.149140 3.825159 2.420086 0.000000 6.374994 5.709737 2.425255 1.455730 2.484591 4.785376 6.568087 6.649456 7.555976 6.797433 7.182488 5.006320 5.178453 2.542791 4.523302 3.786126 5.882643 0.000000 5.348035 5.238675 2.378410 2.470036 1.464024 3.807756 5.791486 5.361231 6.583243 7.831937 6.857866 4.880491 4.594563 3.458565 5.169289 5.231732 7.231446 1.559292 0.000000 5.825131 4.661264 1.477481 2.420548 3.692941 4.355992 5.709307 6.407814 6.972178 6.090562 5.988335 3.709987 4.416410 1.459226 3.704723 3.107755 5.230005 1.556127 2.466048 0.000000 4.023021 4.191683 1.495386 3.092102 2.448250 2.387994 4.529433 4.397555 5.170330 8.205070 5.838878 3.695949 3.962480 3.570030 5.379561 5.524260 7.615081 2.428430 1.543298 2.424461 0.000000 2.820388 3.624818 2.469420 4.568518 3.245225 1.487338 3.540639 2.898733 4.127380 8.995343 5.299653 3.691717 3.362190 4.577575 5.966408 6.801342 8.723922 3.793860 2.565708 3.717059 1.517964 0.000000 7.803829 5.734665 3.688463 4.168317 5.841950 6.577606 7.224018 8.365914 9.005973 3.679590 6.567318 4.865070 5.373276 1.393230 2.298211 1.385399 2.771600 3.396345 4.610652 2.523583 4.863366 5.956005 0.000000 6.319718 4.016461 2.948691 4.775429 5.399559 5.371757 5.583862 6.631811 7.702109 4.370326 4.928585 3.750021 3.292927 1.429286 1.336313 3.612930 4.585104 3.488865 3.959921 2.614725 4.056687 4.646061 2.248031 0.000000 8.352297 5.895777 4.588703 5.437527 6.808253 7.322507 7.542897 8.797646 9.636515 2.435596 6.475963 5.318714 5.379193 2.255667 1.409517 2.454291 2.453522 4.479595 5.500886 3.664251 5.791236 6.663787 1.407576 2.195718 0.000000 9.783581 7.219253 6.008256 6.516923 8.095010 8.770148 8.904127 10.252376 11.038513 1.254545 7.609668 6.613322 6.742604 3.655667 2.613203 2.913778 1.464768 5.716189 6.856657 4.987977 7.215205 8.132032 2.502593 3.641818 1.473071 0.000000 10.000356 7.935512 5.810974 5.364590 7.562105 8.712470 9.423908 10.668263 11.089057 3.554445 8.585557 6.887934 7.695035 3.715114 4.147531 1.411229 1.310352 5.104804 6.560271 4.497656 6.917320 8.160888 2.363191 4.540088 2.757378 2.431627 0.000000 7.219334 6.274942 3.267647 2.119402 3.049968 5.707028 7.289831 7.346953 8.488024 6.222562 7.668143 5.702763 5.534592 2.605731 4.194283 3.585929 5.397283 1.106158 2.231115 2.215410 3.379067 4.591601 3.174891 3.392373 4.080071 5.201816 4.740704 0.000000 5.427278 5.063207 2.814375 3.395215 2.143390 4.107815 5.716179 5.170786 6.810957 7.563529 6.639541 5.030688 4.115668 3.542825 4.798699 5.551581 7.285284 2.208584 1.106610 2.966330 2.197835 2.693133 4.718630 3.649729 5.350818 6.716774 6.795654 2.441905 0.000000 6.295572 5.248763 2.117782 2.359211 4.238466 4.793240 6.219761 7.088850 7.260390 6.363597 6.472122 4.001368 5.270439 2.105700 4.361788 2.818648 5.142848 2.171698 3.253693 1.107340 3.033188 4.411206 2.701745 3.441004 4.025088 5.178237 4.212946 2.870025 3.947282 0.000000 4.263140 4.889704 2.129114 2.937159 2.548986 2.546450 5.006489 4.842635 5.124189 8.915272 6.491872 4.151640 4.913156 4.225217 6.236949 5.826177 8.077883 2.819247 2.185329 2.874405 1.105862 2.169258 5.396441 4.941204 6.480194 7.849461 7.237269 3.890196 3.094046 3.107363 0.000000 2.971773 3.061653 2.670362 5.093065 3.816111 2.148532 3.241363 2.756571 4.481554 8.478612 4.701241 3.539973 2.430689 4.385915 5.375739 6.797067 8.489321 4.049312 2.889954 3.866173 2.185357 1.106500 5.774656 4.119018 6.262137 7.731342 8.085433 4.650621 2.600413 4.728444 3.097317 0.000000 3.236402 4.607819 3.421626 4.874839 2.976539 2.121573 4.289446 2.885947 4.387241 9.853850 6.256273 4.778527 4.229828 5.444818 6.839511 7.591454 9.556057 4.239250 2.789758 4.505389 2.153329 1.104504 6.801204 5.532855 7.531147 8.989796 8.959262 4.989877 2.889966 5.186150 2.547338 1.814439 0.000000 7.074175 7.169495 3.774465 0.998374 2.048779 5.371606 7.677020 7.354183 8.005287 8.551306 8.727685 6.354392 6.795576 4.423561 6.495209 5.061553 7.305067 1.994969 2.415675 3.198338 3.172338 4.519192 5.091449 5.472383 6.305483 7.411371 6.316355 2.606865 3.377458 3.254271 2.897780 5.145220 4.596278 0.000000 6.552261 7.014401 4.387965 3.342385 0.988695 5.112825 7.316542 6.186104 7.681726 9.317875 8.666126 6.826426 6.224850 5.308004 6.842007 6.749725 8.680757 3.034069 2.038825 4.368774 3.246628 3.816356 6.290016 5.751752 7.137836 8.383839 7.984986 3.287597 2.265632 5.011495 3.495684 4.210062 3.401956 2.688012 0.000000 5.472302 3.213614 2.761519 5.095418 5.202010 4.682723 4.721286 5.654865 6.922100 5.286558 4.259577 3.331162 2.258928 2.213481 2.163426 4.618689 5.669198 3.731611 3.756330 2.957281 3.688131 3.940132 3.288344 1.090267 3.256360 4.671001 5.614056 3.787378 3.291737 3.904112 4.683604 3.244865 4.825935 5.654411 5.529484 0.000000 8.586359 7.073353 4.311899 3.437946 5.851197 7.134331 8.310716 9.319613 9.579915 5.186343 8.031653 5.852737 6.947800 2.854530 4.428914 1.022482 3.323793 3.484341 4.986817 2.940197 5.244271 6.633216 2.131617 4.165405 3.394689 3.934796 2.124430 3.466715 5.496737 2.369072 5.364337 6.794523 7.363560 4.418190 6.418849 5.064806 0.000000 10.746236 8.830901 6.522990 5.669232 8.063682 9.393933 10.252748 11.477328 11.758157 4.448995 9.499377 7.670704 8.666306 4.608881 5.238650 2.115591 2.088613 5.674640 7.195312 5.172216 7.558792 8.886381 3.332979 5.561904 3.853682 3.430782 1.097310 5.351955 7.541645 4.707689 7.746871 8.911291 9.648210 6.598355 8.508710 6.619127 2.391053 0.000000 2.335933 4.359777 5.929454 8.440852 6.766787 3.545600 3.067076 0.990427 3.121185 11.552672 5.310065 5.467847 4.370023 7.812142 8.455704 10.235312 11.833161 7.590765 6.296898 7.323007 5.374462 3.872980 9.180310 7.345977 9.520665 10.956465 11.502116 8.247452 6.028597 8.020021 5.831608 3.618829 3.820888 8.329889 7.053318 6.325312 10.226222 12.340346 0.000000 4.447160 2.303119 5.408454 8.650110 8.659586 5.074758 2.785745 5.447229 5.063362 8.584187 0.991406 2.871194 3.640429 6.226163 6.224476 8.109430 9.055842 7.725768 7.436407 6.459703 6.285183 5.770621 7.091684 5.656428 7.085950 8.175186 8.999290 8.294448 7.332720 6.805273 6.802896 5.319547 6.726085 9.163336 9.269123 5.067759 8.391906 9.852844 5.636554 0.000000 3.771596 2.299434 1.634610 4.791047 5.164650 2.855475 3.241750 4.807289 4.822233 7.151425 3.580596 1.025236 2.926629 3.110128 4.423617 5.100966 6.820644 4.013178 3.939590 2.754698 2.784039 3.084556 4.259148 3.299157 4.914820 6.275922 6.333044 4.767226 4.201204 3.082876 3.245206 3.085002 4.176517 5.331116 5.912406 2.971341 5.097800 7.085536 5.598273 3.876422 0.000000 0.2714934 0.0980146 0.0790474 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= 294 294 295 295 295 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100288 LenC2= 15872 LenP2D= 47678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.77D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 297 297 297 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2115.55592148250 -2113.89318856873 1.662732913771 -2115.66208748443 -1.768898915705 -2116.37900995562 -0.716922471183 -2116.50606797149 -0.127058015868 -2116.54650470764 -0.040436736156 -2116.55439315390 -0.007888446253 -2116.55631587792 -0.001922724021 -2116.55672013958 -0.000404261662 -2116.55675801729 -0.000037877710 -2116.55676280459 -0.000004787301 -2116.55692731125 -0.000164506664 -2116.55692824899 -0.000000937735 -2116.55692426967 0.000003979319 -2116.55693082904 -0.000006559369 -2116.55693101995 -0.000000190914 -2116.55693102533 -0.000000005373 -2116.55693102554 -0.000000000218 -2116.55693102562 -0.000000000076 -2116.55693102566 -0.000000000035 -2116.55693103 20 2.108316666077e+03 -1.115988724997e+04 3.847113867920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99414279e+00 4.54473934e+00 9.77164887e-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 15 15 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000639281 0.001463571 0.001126079 0.001803847 0.000533232 0.004472145 0.001592379 -0.006151682 -0.000490742 -0.000208765 0.000079007 0.000056010 0.000136525 0.000267215 0.000296888 -0.000616844 -0.001648273 0.000128159 -0.000412668 0.000515306 -0.001276973 0.000316197 0.000012267 -0.000102671 -0.000150269 0.000020717 -0.000202038 0.000078480 0.000147932 -0.000110161 0.000085746 -0.000018592 -0.000346587 -0.006340275 0.007483260 -0.000453083 -0.001680894 0.000421662 -0.000981970 0.000013382 -0.000142855 0.000036208 0.000181702 -0.000149277 0.000190246 0.000140179 -0.000021739 0.000052949 0.000004572 -0.000024268 0.000007992 -0.000349215 0.000293995 0.000039535 0.000245449 0.000376024 -0.000087005 0.001877099 0.000799393 0.000005809 -0.000105489 -0.001372510 -0.000456902 -0.000087299 -0.000428404 -0.000646652 0.000272865 0.000181138 0.000114364 0.000781110 -0.000344331 -0.000740907 0.000338003 -0.000008149 0.000249693 -0.000191601 -0.000212146 0.000116125 0.000025834 -0.000032503 0.000049228 -0.000006697 0.000099642 0.000140181 -0.000035388 0.000025015 0.000084008 -0.000017933 -0.000074158 -0.000075083 0.000105521 0.000139598 0.000077680 -0.000275443 -0.000139447 -0.000064798 0.000419347 -0.000172169 0.000174029 0.000045843 -0.000022942 -0.000010151 -0.000063046 0.000079817 0.000000755 -0.000234111 -0.000035664 0.000168311 0.000041405 0.000047752 0.000046425 0.000009207 -0.000008577 -0.000000279 -0.000061591 -0.000143277 0.000224877 -0.000128584 0.000140987 -0.000143793 0.003090699 -0.001976566 -0.001667902 0.007483260 0.001275492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2116.56009648850 -2116.56021267339 -0.000116184896 -2116.56021025041 0.000002422979 -2116.56034548390 -0.000135233482 -2116.56034471990 0.000000763994 -2116.56034549223 -0.000000772330 -2116.56034858787 -0.000003095636 -2116.56034863954 -0.000000051669 -2116.56034864154 -0.000000001998 -2116.56034864172 -0.000000000182 -2116.56034864173 -0.000000000009 -2116.56034864168 0.000000000044 -2116.56034864 12 2.108377220694e+03 -1.120813865446e+04 3.871142963137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 939524096 MDV= 939321459 LenX= 939321459 LenY= 939222422 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. Fock matrices will be formed incrementally for 20 cycles. 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 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5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74227 1.22731 0.95394 1.02788 1.05156 0.18989 1.83051 1.82722 1.83002 0.16491 0.16640 0.16521 0.56707 0.52102 0.56132 0.22569 0.29745 0.19390 0.74225 1.22734 0.95343 1.02853 1.04989 0.18796 1.82782 1.82891 1.83150 0.16617 0.16557 0.16470 0.52954 0.54727 0.58031 0.27193 0.26076 0.18137 1.13232 0.85945 0.93011 0.94563 0.96839 1.11429 1.34201 0.23429 0.39487 0.48593 1.13233 0.85948 0.94387 0.91420 1.27899 1.01296 1.15320 0.48528 0.24567 0.42228 1.13233 0.85949 0.94285 0.91413 1.32683 1.00026 1.11648 0.54276 0.28024 0.33341 1.13241 0.85939 0.93442 0.96559 1.07405 1.21035 1.12223 0.38104 0.44469 0.42062 1.13246 0.85937 0.92931 0.98651 1.06132 1.06726 1.27154 0.45321 0.44276 0.55357 1.13235 0.85953 0.93671 0.95181 1.15451 1.23341 1.05357 0.42252 0.53009 0.40197 1.13278 0.85894 0.97826 0.99803 1.05090 1.19363 1.05408 0.40145 0.47816 0.39725 1.13256 0.85912 0.98048 0.85807 1.26988 1.01933 1.07368 0.40491 0.27039 0.32435 1.13236 0.85949 0.94076 0.95345 1.28089 1.02357 1.13986 0.53113 0.37397 0.41182 1.13235 0.85947 0.93703 0.95499 1.18759 1.14865 1.10706 0.46085 0.42632 0.46225 1.13271 0.85906 0.96410 1.01643 1.16734 1.16435 0.98544 0.48226 0.49266 0.35831 1.15920 0.83095 0.82865 0.70205 0.98299 1.04057 1.06926 0.10580 0.22800 0.24991 1.15988 0.83016 0.89738 0.78350 0.89222 1.00767 0.98681 -0.03842 0.23643 0.26682 1.15911 0.83117 0.82751 0.71346 0.99500 1.06411 1.07254 0.11901 0.29239 0.29723 1.15982 0.83029 0.89396 0.73052 1.11555 0.91213 0.88379 0.31055 0.07720 0.08630 1.17443 0.81402 0.74334 0.56360 0.92073 0.80061 0.83414 0.17769 0.02451 0.07438 1.17442 0.81403 0.74150 0.58858 0.88134 0.72000 0.95350 0.08123 0.06407 0.24387 1.17448 0.81401 0.75149 0.57477 0.71445 0.84675 0.96126 -0.00800 0.03216 0.15613 1.17447 0.81392 0.75010 0.53990 0.86073 0.75609 0.92545 -0.02231 0.03444 0.11119 1.17440 0.81408 0.74586 0.66295 0.81871 0.95948 0.81367 0.05400 0.19879 0.08044 1.17423 0.81416 0.76244 0.19644 0.81867 0.90568 0.88310 -0.05543 0.07865 0.08978 1.17444 0.81412 0.78244 0.46014 0.97219 0.79709 0.79143 0.15204 0.15272 0.15242 1.17427 0.81401 0.75545 0.42858 0.89951 0.86987 0.84928 -0.00276 0.14626 0.18853 1.17451 0.81403 0.78877 0.27928 0.87269 0.82027 0.80194 0.20181 0.10310 0.10823 1.17446 0.81427 0.78218 0.42359 0.83014 0.85052 0.87782 0.14519 0.17243 0.16354 0.51414 0.22021 0.51204 0.22154 0.51074 0.22455 0.50768 0.21585 0.50297 0.22485 0.50840 0.23551 0.46704 0.15228 0.48012 0.13934 0.49918 0.15913 0.48735 0.18046 0.51127 0.24714 0.46269 0.12171 0.46252 0.11920 0.43098 0.12280 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 P P O O O O O O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.456464 1.454750 -0.407292 -0.448270 -0.448777 -0.544796 -0.757299 -0.676477 -0.543475 -0.192758 -0.647298 -0.676555 -0.622665 -0.197371 -0.022463 -0.371532 -0.000118 -0.127446 -0.262541 -0.017502 0.056004 -0.322384 0.332284 -0.249033 -0.122985 0.035360 -0.234137 0.265647 0.266422 0.264713 0.276466 0.272179 0.256090 0.380676 0.380536 0.341689 0.332191 0.241591 0.415605 0.418286 0.446224 0.00000 1.79802838e+00 4.66430791e+00 -3.66580977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5701 11.8555 -0.9318 12.7400 -212.8937 -174.2389 -173.3734 -38.6241 36.0912 28.3907 -26.0584 12.5965 13.4619 -38.6241 36.0912 28.3907 38.3793 166.3193 -19.4409 49.9448 156.6653 25.2034 -78.5872 66.0976 -18.2042 -5.3754 -13373.0361 -3556.5326 -930.0626 -1537.6285 1416.0219 -728.8847 507.9233 263.9043 183.9354 -3032.8650 -2178.1202 -734.5407 243.4824 60.8242 -212.8848 0 -2116.5603486 4.627E-9 2.571E-5 -19.3737522,9.365158,10.0085941,-28.7160988,26.8329192,21.1078114 C01 [X(C10H14N4O11P2)] 1.7980284 4.6643079 -0.366581 @ -0.000017735 0.000105776 0.000010935 -0.000040243 -0.000046587 -0.000121350 -0.000027319 0.000034878 0.000000342 0.000023152 -0.000020472 0.000002374 -0.000022259 -0.000002806 0.000014372 0.000047186 0.000003315 0.000016311 0.000014247 -0.000071227 0.000054186 0.000003634 -0.000024467 -0.000066029 0.000005595 -0.000039522 -0.000002625 -0.000001688 0.000004359 0.000004731 0.000023278 0.000049731 -0.000028084 0.000022920 -0.000064649 0.000044403 0.000007831 0.000024772 0.000010812 0.000005598 -0.000045145 0.000003699 -0.000000473 -0.000004766 -0.000007348 0.000014275 -0.000018979 -0.000027294 0.000004561 -0.000006166 -0.000007375 -0.000008548 -0.000006455 -0.000006446 0.000030620 0.000015814 -0.000005348 -0.000003757 0.000065951 -0.000027126 0.000014059 -0.000007659 0.000013994 -0.000035169 0.000011058 0.000039371 -0.000009793 0.000028524 0.000023730 -0.000004941 0.000001058 0.000008141 -0.000001448 0.000005139 0.000006460 0.000001182 -0.000001686 -0.000000283 -0.000011029 0.000014802 0.000019393 0.000000871 0.000003111 0.000006070 -0.000004331 -0.000002399 0.000001398 0.000002168 -0.000017576 0.000001476 -0.000005109 -0.000000527 0.000002810 0.000006015 -0.000003778 -0.000008052 0.000003317 -0.000006241 -0.000009872 -0.000013219 -0.000012935 0.000018320 0.000015906 -0.000001743 -0.000002875 0.000003963 -0.000006693 0.000001390 -0.000009762 0.000010620 0.000013763 0.000001101 -0.000002573 -0.000002620 -0.000004094 0.000013180 0.000002966 -0.000011430 0.000008090 0.000006785 -0.000019134 0.000014875 -0.000005503 414.07472199999995 AuxInfo=1/0/N:22,27,24,21,25,19,18,23,26,20,16,17,15,14,5,4,10,11,12,13,8,9,6,3,7,2,1/E:(18,19)/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,17.1,20.1,22.1,26.4,27.4/rA:41P4P4OOOOOOO1O1OOO1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1;s1;;s2;s2;s2;;;;;s4;s5s18;s3s14s18;s3s19;s6s21;s14s16;s14s15;s15s23;s10s17s25;s16s17;s18;s19;s20;s21;s22;s22;s4;s5;s24;s16;s27;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000006831 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C10H14N4O11P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.07472199999995 0 1 AuxInfo=1/0/N:22,27,24,21,25,19,18,23,26,20,16,17,15,14,5,4,10,11,12,13,8,9,6,3,7,2,1/E:(18,19)/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,17.1,20.1,22.1,26.4,27.4/rA:41P4P4OOOOOOO1O1OOO1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1;s1;;s2;s2;s2;;;;;s4;s5s18;s3s14s18;s3s19;s6s21;s14s16;s14s15;s15s23;s10s17s25;s16s17;s18;s19;s20;s21;s22;s22;s4;s5;s24;s16;s27;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18930.inp" -scrdir="/scratch/" chk=000006831-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 000006831 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 31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000075 0.048020 0.016704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3112.0582021930 314 728 314 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.07472199999995 AuxInfo=1/0/N:22,27,24,21,25,19,18,23,26,20,16,17,15,14,5,4,10,11,12,13,8,9,6,3,7,2,1/E:(18,19)/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,17.1,20.1,22.1,26.4,27.4/rA:41P4P4OOOOOOO1O1OOO1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1;s1;;s2;s2;s2;;;;;s4;s5s18;s3s14s18;s3s19;s6s21;s14s16;s14s15;s15s23;s10s17s25;s16s17;s18;s19;s20;s21;s22;s22;s4;s5;s24;s16;s27;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158868 0.000000 4.349461 3.479269 0.000000 7.043625 6.749191 3.280189 0.000000 5.966803 6.465096 3.637576 2.672387 0.000000 1.717755 3.307433 2.926826 5.349913 4.413572 0.000000 1.731423 1.758162 4.302373 7.437946 6.744620 2.715237 0.000000 1.720324 3.887757 5.015094 7.463071 5.839726 2.613178 2.722643 0.000000 1.572476 4.369693 5.519017 8.016375 7.032873 2.792180 2.759314 2.832404 0.000000 10.531095 7.786803 7.000457 7.686565 9.097534 9.647216 9.521936 10.919396 11.822273 0.000000 4.328919 1.685798 4.968853 8.223526 8.127376 4.840415 2.619994 5.089830 5.227109 7.984585 0.000000 3.654872 1.689231 2.639303 5.811796 6.108317 3.210852 2.719017 4.806217 4.612693 7.373185 2.673086 0.000000 3.804961 1.584193 3.423338 6.431284 5.864355 3.695896 2.805157 3.882407 5.277296 7.236004 2.766689 2.794428 0.000000 6.475533 4.592777 2.388905 3.600715 4.810228 5.242168 5.989042 6.984781 7.728876 4.690955 5.655903 3.822361 4.178767 0.000000 7.513748 4.925064 4.235665 5.736716 6.568026 6.665811 6.606063 7.807414 8.886036 3.123590 5.492304 4.715484 4.205406 2.288324 0.000000 8.700513 6.853353 4.449624 4.085948 6.256048 7.353293 8.245398 9.372689 9.785048 4.166513 7.688535 5.761708 6.633834 2.515477 3.622023 0.000000 10.473756 8.113611 6.440381 6.372706 8.336710 9.314754 9.723050 11.061505 11.637445 2.362438 8.585743 7.253410 7.773547 4.149139 3.825159 2.420086 0.000000 6.374994 5.709737 2.425255 1.455730 2.484591 4.785376 6.568087 6.649456 7.555975 6.797433 7.182487 5.006319 5.178452 2.542790 4.523302 3.786126 5.882643 0.000000 5.348036 5.238675 2.378410 2.470036 1.464024 3.807756 5.791486 5.361232 6.583243 7.831936 6.857865 4.880490 4.594563 3.458564 5.169289 5.231732 7.231446 1.559291 0.000000 5.825131 4.661263 1.477481 2.420549 3.692941 4.355992 5.709307 6.407813 6.972177 6.090562 5.988335 3.709987 4.416409 1.459226 3.704722 3.107756 5.230006 1.556127 2.466047 0.000000 4.023022 4.191683 1.495386 3.092102 2.448250 2.387994 4.529434 4.397556 5.170330 8.205070 5.838878 3.695949 3.962480 3.570030 5.379562 5.524260 7.615081 2.428429 1.543298 2.424461 0.000000 2.820388 3.624818 2.469420 4.568517 3.245225 1.487338 3.540640 2.898734 4.127379 8.995343 5.299653 3.691716 3.362190 4.577575 5.966408 6.801342 8.723921 3.793859 2.565708 3.717058 1.517963 0.000000 7.803829 5.734665 3.688463 4.168318 5.841951 6.577606 7.224018 8.365914 9.005973 3.679589 6.567318 4.865071 5.373277 1.393230 2.298210 1.385399 2.771600 3.396345 4.610652 2.523584 4.863367 5.956005 0.000000 6.319719 4.016461 2.948692 4.775429 5.399559 5.371757 5.583863 6.631811 7.702109 4.370326 4.928585 3.750022 3.292927 1.429287 1.336313 3.612930 4.585104 3.488865 3.959921 2.614725 4.056688 4.646062 2.248031 0.000000 8.352297 5.895777 4.588703 5.437527 6.808252 7.322506 7.542897 8.797646 9.636515 2.435596 6.475962 5.318714 5.379194 2.255667 1.409516 2.454290 2.453522 4.479594 5.500885 3.664250 5.791236 6.663786 1.407575 2.195717 0.000000 9.783582 7.219253 6.008257 6.516923 8.095009 8.770148 8.904128 10.252377 11.038513 1.254545 7.609669 6.613323 6.742605 3.655667 2.613203 2.913778 1.464768 5.716188 6.856657 4.987977 7.215205 8.132031 2.502592 3.641818 1.473072 0.000000 10.000356 7.935512 5.810974 5.364590 7.562105 8.712470 9.423908 10.668264 11.089057 3.554446 8.585557 6.887934 7.695036 3.715114 4.147531 1.411229 1.310352 5.104804 6.560271 4.497657 6.917320 8.160888 2.363191 4.540088 2.757378 2.431627 0.000000 7.219333 6.274941 3.267647 2.119402 3.049968 5.707027 7.289831 7.346953 8.488023 6.222561 7.668143 5.702763 5.534592 2.605731 4.194283 3.585929 5.397283 1.106158 2.231115 2.215410 3.379067 4.591600 3.174891 3.392373 4.080070 5.201816 4.740704 0.000000 5.427278 5.063207 2.814376 3.395215 2.143390 4.107815 5.716179 5.170786 6.810956 7.563528 6.639541 5.030688 4.115668 3.542825 4.798699 5.551581 7.285284 2.208584 1.106610 2.966330 2.197835 2.693133 4.718631 3.649730 5.350818 6.716774 6.795654 2.441904 0.000000 6.295572 5.248762 2.117781 2.359211 4.238465 4.793239 6.219761 7.088850 7.260389 6.363597 6.472122 4.001368 5.270439 2.105699 4.361788 2.818649 5.142849 2.171697 3.253692 1.107340 3.033188 4.411205 2.701745 3.441004 4.025087 5.178237 4.212946 2.870025 3.947282 0.000000 4.263140 4.889704 2.129114 2.937159 2.548987 2.546450 5.006489 4.842635 5.124189 8.915272 6.491872 4.151639 4.913156 4.225218 6.236949 5.826177 8.077884 2.819247 2.185330 2.874405 1.105862 2.169258 5.396442 4.941205 6.480194 7.849461 7.237269 3.890196 3.094047 3.107363 0.000000 2.971773 3.061653 2.670362 5.093065 3.816111 2.148532 3.241362 2.756571 4.481553 8.478611 4.701240 3.539972 2.430688 4.385915 5.375739 6.797067 8.489321 4.049312 2.889955 3.866172 2.185357 1.106500 5.774656 4.119019 6.262136 7.731342 8.085433 4.650621 2.600413 4.728443 3.097318 0.000000 3.236402 4.607819 3.421626 4.874839 2.976539 2.121573 4.289446 2.885948 4.387241 9.853850 6.256273 4.778527 4.229828 5.444819 6.839512 7.591454 9.556057 4.239250 2.789759 4.505389 2.153329 1.104504 6.801204 5.532856 7.531147 8.989797 8.959262 4.989877 2.889966 5.186150 2.547338 1.814440 0.000000 7.074175 7.169495 3.774465 0.998374 2.048779 5.371606 7.677021 7.354183 8.005287 8.551306 8.727685 6.354392 6.795577 4.423561 6.495210 5.061553 7.305068 1.994970 2.415675 3.198339 3.172338 4.519191 5.091450 5.472383 6.305483 7.411371 6.316355 2.606866 3.377459 3.254271 2.897780 5.145220 4.596278 0.000000 6.552260 7.014400 4.387965 3.342386 0.988696 5.112825 7.316541 6.186104 7.681725 9.317875 8.666125 6.826425 6.224849 5.308005 6.842008 6.749726 8.680757 3.034069 2.038825 4.368774 3.246627 3.816355 6.290017 5.751753 7.137835 8.383839 7.984986 3.287597 2.265632 5.011494 3.495684 4.210062 3.401956 2.688013 0.000000 5.472302 3.213614 2.761519 5.095418 5.202010 4.682723 4.721287 5.654865 6.922100 5.286558 4.259578 3.331162 2.258929 2.213481 2.163426 4.618689 5.669198 3.731610 3.756330 2.957280 3.688131 3.940132 3.288344 1.090267 3.256360 4.671001 5.614056 3.787377 3.291737 3.904112 4.683604 3.244864 4.825935 5.654411 5.529484 0.000000 8.586359 7.073353 4.311899 3.437945 5.851196 7.134331 8.310716 9.319613 9.579914 5.186343 8.031653 5.852738 6.947800 2.854529 4.428914 1.022482 3.323794 3.484341 4.986816 2.940197 5.244270 6.633215 2.131617 4.165405 3.394689 3.934796 2.124430 3.466715 5.496736 2.369072 5.364337 6.794523 7.363560 4.418190 6.418849 5.064806 0.000000 10.746236 8.830900 6.522990 5.669233 8.063682 9.393933 10.252748 11.477328 11.758157 4.448994 9.499377 7.670705 8.666306 4.608881 5.238650 2.115591 2.088613 5.674640 7.195312 5.172217 7.558792 8.886380 3.332979 5.561904 3.853682 3.430781 1.097310 5.351956 7.541645 4.707690 7.746871 8.911291 9.648210 6.598355 8.508710 6.619127 2.391054 0.000000 2.335932 4.359777 5.929454 8.440851 6.766788 3.545600 3.067076 0.990426 3.121185 11.552671 5.310064 5.467846 4.370022 7.812143 8.455704 10.235312 11.833161 7.590765 6.296898 7.323006 5.374463 3.872980 9.180310 7.345978 9.520664 10.956465 11.502116 8.247451 6.028598 8.020020 5.831608 3.618829 3.820888 8.329889 7.053317 6.325312 10.226222 12.340346 0.000000 4.447160 2.303119 5.408453 8.650109 8.659586 5.074757 2.785745 5.447229 5.063362 8.584186 0.991406 2.871194 3.640429 6.226163 6.224476 8.109430 9.055841 7.725767 7.436407 6.459702 6.285183 5.770621 7.091683 5.656427 7.085950 8.175186 8.999289 8.294447 7.332720 6.805272 6.802895 5.319546 6.726085 9.163336 9.269122 5.067759 8.391905 9.852843 5.636553 0.000000 3.771596 2.299434 1.634610 4.791047 5.164649 2.855474 3.241750 4.807289 4.822232 7.151425 3.580596 1.025236 2.926628 3.110128 4.423617 5.100966 6.820645 4.013177 3.939589 2.754698 2.784039 3.084555 4.259148 3.299158 4.914820 6.275922 6.333044 4.767225 4.201203 3.082876 3.245205 3.085000 4.176516 5.331115 5.912405 2.971341 5.097800 7.085536 5.598272 3.876422 0.000000 C10H14N4O11P2 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 0 414.07472199999995 AuxInfo=1/0/N:22,27,24,21,25,19,18,23,26,20,16,17,15,14,5,4,10,11,12,13,8,9,6,3,7,2,1/E:(18,19)/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,17.1,20.1,22.1,26.4,27.4/rA:41P4P4OOOOOOO1O1OOO1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1;s1;;s2;s2;s2;;;;;s4;s5s18;s3s14s18;s3s19;s6s21;s14s16;s14s15;s15s23;s10s17s25;s16s17;s18;s19;s20;s21;s22;s22;s4;s5;s24;s16;s27;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2714935 0.0980146 0.0790474 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= 19701 NPrTT= 100288 LenC2= 15872 LenP2D= 47678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.77D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 297 297 297 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2115.56004499231 -2113.80907443197 1.750970560349 -2115.45172682831 -1.642652396340 -2113.84860370144 1.603123126863 -2116.49874702863 -2.650143327187 -2116.52393376154 -0.025186732911 -2116.55435782677 -0.030424065232 -2116.55921970853 -0.004861881762 -2116.56003676244 -0.000817053902 -2116.56021222152 -0.000175459081 -2116.56026351786 -0.000051296340 -2116.56030119520 -0.000037677340 -2116.56032239089 -0.000021195691 -2116.56046229561 -0.000139904719 -2116.56046221565 0.000000079955 -2116.56046290346 -0.000000687809 -2116.56046566512 -0.000002761660 -2116.56046599279 -0.000000327666 -2116.56046600640 -0.000000013615 -2116.56046600710 -0.000000000698 -2116.56046600713 -0.000000000025 -2116.56046600719 -0.000000000060 -2116.56046601 22 2.108376667240e+03 -1.120813780794e+04 3.871142472502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318700 IEndB= 318700 NGot= 939524096 MDV= 939320947 LenX= 939320947 LenY= 939221910 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 4.43D+02 1.19D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.77D+02 3.26D+00. 123 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 9.47D-01 8.13D-02. 123 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 9.69D-04 2.90D-03. 114 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 3.28D-07 3.88D-05. 24 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.59D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 6.40D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 633 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.680 21.691 214.226 2.493 -17.728 165.875 456.501 67.167 408.202 -26.887 -81.050 371.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6855.400S 2017-04-22T11:20:08.000+02:00 -76.56696 -76.56470 -18.85537 -18.84610 -18.83851 -18.83630 -18.83486 -18.83018 -18.81304 -18.81214 -18.78959 -18.78470 -18.73060 -14.10314 -14.09600 -14.01431 -14.00670 -10.06211 -10.03208 -10.02275 -10.01877 -10.01752 -10.00732 -10.00467 -9.99978 -9.97859 -9.94992 -6.53453 -6.53236 -4.75100 -4.75094 -4.75037 -4.74898 -4.74860 -4.74821 -1.04031 -1.03214 -1.01473 -1.01389 -0.98460 -0.98024 -0.97532 -0.96698 -0.95623 -0.94211 -0.92796 -0.92501 -0.91595 -0.85778 -0.83148 -0.78026 -0.75473 -0.72575 -0.69169 -0.64739 -0.62849 -0.62273 -0.62184 -0.60531 -0.59643 -0.58850 -0.56505 -0.54944 -0.54100 -0.53250 -0.52450 -0.51687 -0.50893 -0.49933 -0.48978 -0.47969 -0.47184 -0.45647 -0.44460 -0.43666 -0.43519 -0.43094 -0.42869 -0.41668 -0.41214 -0.41126 -0.39554 -0.38310 -0.38006 -0.37411 -0.36533 -0.36179 -0.35105 -0.34879 -0.34643 -0.34342 -0.34170 -0.33677 -0.33140 -0.31978 -0.31358 -0.30449 -0.30280 -0.29768 -0.28670 -0.28345 -0.28008 -0.27594 -0.27451 -0.27164 -0.26786 -0.23542 -0.22795 -0.21206 -0.19311 -0.11880 -0.07933 -0.07386 -0.06194 -0.05243 -0.03702 -0.03276 -0.02178 -0.01685 -0.00695 0.00444 0.01694 0.02331 0.02978 0.03565 0.04035 0.04910 0.05551 0.05727 0.06101 0.06826 0.07432 0.08007 0.08951 0.09374 0.09570 0.10880 0.11148 0.11627 0.12408 0.12637 0.13538 0.13564 0.15326 0.16482 0.17263 0.18016 0.19328 0.19688 0.20759 0.21345 0.22100 0.22867 0.23254 0.24457 0.25338 0.26241 0.26553 0.26840 0.27593 0.28495 0.29021 0.29358 0.30117 0.30700 0.32033 0.32291 0.32745 0.33189 0.33834 0.34423 0.35281 0.35984 0.36570 0.36919 0.37858 0.38157 0.39452 0.40821 0.41095 0.41780 0.42673 0.43337 0.43997 0.44418 0.45723 0.46081 0.47667 0.47973 0.49266 0.50437 0.50498 0.52379 0.53012 0.54307 0.55183 0.56213 0.57172 0.58623 0.59124 0.60225 0.60403 0.60759 0.61835 0.62378 0.63113 0.64937 0.65155 0.65879 0.66704 0.67538 0.68602 0.69056 0.69854 0.72130 0.72252 0.73159 0.74599 0.75400 0.75650 0.76162 0.76603 0.77494 0.78334 0.79136 0.80136 0.80359 0.81218 0.82019 0.82702 0.83677 0.85227 0.85343 0.87119 0.87888 0.88008 0.88423 0.89708 0.91057 0.91947 0.92474 0.93462 0.95397 0.96207 0.99306 1.00571 1.01612 1.02686 1.03230 1.04501 1.05717 1.06498 1.07786 1.09023 1.11437 1.12245 1.14159 1.15548 1.17270 1.21602 1.23835 1.26408 1.31240 1.33974 1.34308 1.36421 1.37188 1.39317 1.47643 1.48469 1.49562 1.51062 1.53937 1.62987 1.65642 1.71997 1.73310 1.74750 1.80843 4.53575 4.57361 4.59736 4.60846 4.65818 4.68000 6.05128 6.15514 22.32309 22.37261 22.41843 22.46633 22.48049 22.51035 22.54773 22.55787 22.58222 22.67243 31.41939 31.47186 31.49174 31.53745 41.34717 41.37323 41.40038 41.42613 41.42953 41.44038 41.48136 41.48599 41.49998 41.54460 41.57150 166.37702 166.49858 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 P P O O O O O O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.456339 1.454359 -0.407088 -0.448248 -0.448780 -0.544710 -0.757172 -0.676419 -0.543438 -0.192749 -0.647283 -0.676484 -0.622549 -0.197291 -0.022454 -0.371425 -0.000100 -0.127495 -0.262331 -0.017683 0.055592 -0.322286 0.332233 -0.248911 -0.123076 0.035385 -0.234170 0.265657 0.266428 0.264661 0.276566 0.272190 0.256046 0.380665 0.380538 0.341589 0.332172 0.241584 0.415600 0.418280 0.446257 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 26 27 P P O O O O O O O O O O O N N N N C C C C C C C C C C 1.456339 1.454359 -0.407088 -0.067582 -0.068242 -0.544710 -0.757172 -0.260818 -0.543438 -0.192749 -0.229003 -0.230227 -0.622549 -0.197291 -0.022454 -0.039253 -0.000100 0.138162 0.004097 0.246978 0.332157 0.205950 0.332233 0.092678 -0.123076 0.035385 0.007413 0.00000 2.21303100e+00 4.49651464e+00 -8.58934332e-02 2.80679884e+02 2.16910267e+01 2.14226063e+02 2.49313522e+00 -1.77281739e+01 1.65875041e+02 -5.9913 -0.0011 -0.0007 -0.0001 5.3287 6.3703 13.1201 24.7815 34.6025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1250 24.5940 34.5741 51.5867 59.6081 66.2883 71.6759 82.2592 92.6793 95.5895 103.4013 109.0063 140.3321 147.9550 153.6264 162.9228 192.4788 204.7770 218.5394 233.4006 240.2143 243.0026 260.1831 265.5029 275.2903 299.4758 307.0306 317.8681 328.3514 339.1610 348.2163 358.8931 367.6661 379.5692 403.3929 429.6837 482.9306 486.2037 498.6532 531.7686 540.0946 541.1912 553.4368 568.7735 592.2351 635.4164 655.4601 660.4591 663.6664 681.2561 705.3228 717.9606 727.7245 765.1587 775.8935 794.0875 802.7907 818.0009 835.1772 855.9532 865.4908 882.0552 887.8322 927.7409 942.8558 958.6534 965.9681 997.9338 1005.3277 1020.8165 1021.7256 1027.4429 1040.7914 1063.3025 1082.6659 1093.9646 1101.0254 1131.5429 1141.1678 1169.0291 1205.0190 1216.7087 1225.0577 1261.6697 1266.9913 1269.6872 1274.9966 1301.2613 1319.4645 1326.3213 1327.1764 1339.2595 1343.3261 1360.8646 1377.8203 1394.3956 1401.3914 1417.5922 1465.5536 1514.6447 1525.6866 1595.6379 1639.2534 2968.0537 3000.0224 3005.4397 3011.2150 3031.7344 3044.4659 3080.9473 3123.3722 3195.0364 3449.8490 3528.0016 3588.5470 3600.7719 3603.5110 9.9435 7.8386 6.9707 7.3948 7.0624 9.6790 3.9714 10.0975 2.2090 5.5706 7.0623 7.9810 5.2172 3.3788 4.1142 5.2511 6.7262 5.1082 4.6463 2.4125 5.4192 4.6909 1.9177 3.7703 4.5629 4.3421 6.5629 4.8545 6.3598 5.2427 9.2936 6.2448 5.4228 7.9901 6.3442 8.8040 7.8668 3.7056 3.7015 2.4827 1.7922 1.9644 2.1674 6.1183 7.2516 4.9878 9.9363 9.0347 8.0629 5.3313 7.9919 6.6267 12.0058 10.3887 8.6065 4.7600 3.5960 2.1265 1.8267 3.3949 2.0049 3.1333 1.4655 7.6352 4.4892 5.3839 1.8377 3.5185 1.3264 3.8926 2.8368 3.6227 2.6588 4.3557 4.6836 10.3632 3.2296 2.0114 3.4087 1.2040 1.2768 1.9473 1.2033 1.2065 1.3906 1.2604 1.9889 1.2173 1.2925 2.2012 1.4614 1.6355 2.1757 1.5334 1.3821 1.4375 1.5897 3.6437 1.0716 4.4085 6.6026 6.5852 12.4036 1.0711 1.0598 1.0862 1.0869 1.0870 1.0861 1.1073 1.0928 1.1030 1.0647 1.0797 1.0665 1.0673 1.0666 0.0009 0.0028 0.0049 0.0116 0.0148 0.0251 0.0120 0.0403 0.0112 0.0300 0.0445 0.0559 0.0605 0.0436 0.0572 0.0821 0.1468 0.1262 0.1307 0.0774 0.1842 0.1632 0.0765 0.1566 0.2037 0.2294 0.3645 0.2890 0.4040 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