Gaussian 09 GINC-KIMIK2064 CBGUSER 000290479 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.1213609999998 0 1 AuxInfo=1/0/N:22,17,23,19,14,20,15,13,21,18,16,12,11,10,9,8,5,7,6,4,2,3,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2,18.1,23.4/rA:37P4OOOOOO1NN2N2N2NCCCCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;s3;s2s13;s5s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s6;s10s11;s13;s14;s15;s16;s17;s17;s5;s19;s22;s22;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7606.inp" -scrdir="/scratch/" chk=000290479.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290479 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 31 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 22 22 22 23 3 4 6 7 14 16 13 17 15 30 22 16 18 19 19 20 18 23 21 23 21 36 37 14 15 24 17 25 16 26 27 28 29 20 31 21 32 33 34 35 1.6535 1.6469 1.6466 1.4586 1.4473 1.4436 1.4173 1.4466 1.4126 0.984 1.4492 1.4639 1.4077 1.4434 1.3314 1.408 1.3712 1.3624 1.3831 1.3691 1.3686 1.0088 1.0078 1.5506 1.5611 1.1207 1.5335 1.1159 1.5571 1.1162 1.1268 1.1099 1.1155 1.4365 1.0877 1.4268 1.0998 1.0979 1.0993 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 14 1 1 15 1 16 16 18 19 18 21 21 21 36 3 3 3 14 14 15 2 2 2 13 13 17 5 5 5 13 13 16 2 2 2 8 8 15 4 4 4 14 14 28 8 8 10 8 8 9 9 9 18 11 11 12 6 6 6 32 32 33 10 10 11 1 1 1 1 1 1 2 3 4 5 6 8 8 8 9 10 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 4 6 7 6 7 7 16 13 17 30 22 18 19 19 20 23 23 36 37 37 14 15 24 15 24 24 13 17 25 17 25 25 13 16 26 16 26 26 8 15 27 15 27 27 14 28 29 28 29 29 10 20 20 9 31 31 18 21 21 12 20 20 32 33 34 33 34 34 11 35 35 102.9088 100.7648 114.4723 100.5982 116.6432 118.8722 111.8112 121.5755 113.4485 112.199 115.0561 123.6742 130.4149 105.7308 106.1568 113.3775 118.7683 120.2478 120.7972 118.8581 118.2148 110.436 101.5829 105.1265 111.3315 110.1445 105.058 108.7777 102.4803 116.7144 112.2675 110.3581 111.9753 110.0961 102.5224 105.0648 112.7039 114.6667 109.4798 106.6481 103.7003 114.271 108.866 113.2744 112.8761 109.4283 102.3207 112.5445 110.3372 108.8002 129.5539 105.8088 124.6253 112.1993 121.6894 126.1112 110.0932 132.9176 116.9888 118.5918 118.7583 122.6489 102.8465 108.993 112.6044 110.3452 110.2477 111.4773 127.4815 116.7296 115.7889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 7 3 6 7 3 4 7 16 16 16 14 14 14 1 1 1 1 1 1 30 30 30 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 19 19 23 23 18 18 23 23 21 21 36 36 37 37 3 3 3 15 15 15 24 24 24 3 3 3 14 14 14 24 24 24 2 2 2 13 13 13 25 25 25 5 5 5 13 13 13 26 26 26 8 8 10 10 9 9 18 18 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 20 20 20 20 3 3 3 4 4 4 6 6 6 14 14 14 16 16 16 13 13 13 17 17 17 15 15 15 22 22 22 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 18 18 23 23 21 21 23 23 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 13 13 13 17 17 17 22 22 22 13 17 25 8 15 27 14 15 24 14 28 29 13 16 26 32 33 34 2 15 27 2 15 27 10 20 10 20 9 31 9 31 8 31 18 21 8 20 11 35 12 20 10 35 11 20 11 20 2 17 25 2 17 25 2 17 25 5 16 26 5 16 26 5 16 26 4 28 29 4 28 29 4 28 29 2 8 27 2 8 27 2 8 27 9 21 9 21 11 12 11 12 15.6867 -87.9429 143.2607 -58.4079 45.3506 175.4018 -104.7692 149.7496 21.1301 25.9549 -99.7188 143.4355 106.3972 -17.7181 -137.546 23.4481 -97.6126 145.5455 59.8911 -66.2711 178.463 -57.6033 58.8894 -178.6659 -159.9117 82.9831 -41.2623 102.3416 -138.1304 -10.3864 -72.0598 47.4682 175.2122 4.6542 -176.5809 -179.7716 -1.0067 176.2136 -3.9192 1.052 -179.0807 -0.6099 179.5299 -0.0612 179.6875 178.7702 0.2144 -0.0929 179.9547 179.6037 -0.042 0.0121 179.9649 178.2402 -2.1287 1.8591 -178.5098 -146.8231 -26.2543 102.5683 -23.0781 97.4906 -133.6867 96.1673 -143.264 -14.4414 -99.112 141.395 15.8664 132.3257 12.8328 -112.6958 12.2905 -107.2024 127.269 102.9433 -132.5819 -10.8465 -15.6311 108.8437 -129.4209 -145.3646 -20.8898 100.8456 -118.8102 120.0822 -5.3741 1.9288 -119.1788 115.3649 126.2236 5.116 -120.3403 0.7001 -179.0934 179.5429 -0.2506 -179.5854 0.7841 0.1498 -179.4807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12302 LenP2D= 38700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.46D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00184 0.00305 0.00350 0.00393 0.00814 0.01046 0.01103 0.01488 0.01680 0.01705 0.01850 0.02009 0.02090 0.02108 0.02184 0.02519 0.03009 0.03353 0.03730 0.04204 0.04524 0.04545 0.04790 0.05076 0.05311 0.05566 0.05825 0.06020 0.06330 0.06457 0.07259 0.07620 0.08284 0.08677 0.09748 0.10490 0.10654 0.11337 0.11537 0.11664 0.12914 0.13897 0.15003 0.15583 0.15758 0.15960 0.16000 0.16005 0.16102 0.16431 0.17117 0.17619 0.17646 0.18868 0.20716 0.21307 0.22838 0.23213 0.23932 0.24332 0.24920 0.24992 0.25014 0.25181 0.25838 0.26678 0.27947 0.28896 0.30855 0.31406 0.31654 0.32013 0.32016 0.32504 0.32793 0.33103 0.33298 0.33814 0.34005 0.34054 0.34783 0.35373 0.35949 0.36337 0.37921 0.38093 0.39453 0.39959 0.40369 0.41059 0.41979 0.42010 0.44212 0.45387 0.46245 0.46402 0.46729 0.49345 0.50163 0.50608 0.51263 0.51721 0.56108 0.68966 RFO step: Lambda=-7.58721153D-08. 1 2 3 0.00131596 0.00000106 0.00000000 0.00000062 0.00000013 0.00000013 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 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 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 3.29231 3.30722 3.24345 2.98472 2.79732 2.80828 2.79820 2.82906 2.74348 1.87464 2.81448 2.75038 2.65467 2.67058 2.53880 2.66548 2.57341 2.58596 2.60191 2.58527 2.58562 1.92333 1.92341 2.94140 2.94789 2.08310 2.90784 2.08757 2.94809 2.08414 2.09161 2.08998 2.08023 2.67866 2.05796 2.69464 2.07732 2.08449 2.08530 2.06716 1.73503 1.69256 2.11697 1.87342 1.96414 2.03884 1.93465 2.03295 1.98003 1.92803 2.06240 2.15938 2.26449 1.85747 1.82287 1.94617 2.06803 2.09232 2.07729 2.11352 1.97461 2.00960 1.79142 1.83970 1.93705 1.91300 1.83539 1.95895 1.84923 1.96730 1.95551 1.89432 1.99711 1.98207 1.80617 1.82401 1.93010 1.92686 1.93383 1.87109 1.87249 2.00154 1.83576 1.94600 1.93903 1.90509 1.82931 1.93858 1.92546 1.92342 2.23281 1.83680 2.21352 1.96788 2.12918 2.18602 1.93970 2.31353 2.02996 2.07526 2.07331 2.13461 1.81801 1.93261 1.92396 1.93329 1.92984 1.92389 2.23537 2.02848 2.01933 -0.46072 -2.36213 1.69890 -0.65051 1.10201 -2.91425 -2.63358 1.86646 -0.35754 0.33771 -1.80717 2.41128 2.11766 -0.07827 -2.17051 1.09352 -1.02376 -3.10108 1.23367 -0.90992 -2.97002 -1.15517 0.93721 3.02662 2.87844 0.79948 -1.33414 1.91114 -2.25114 -0.10684 -1.15585 0.96506 3.10936 0.06112 -3.09195 -3.14025 -0.01014 3.08399 -0.04256 0.00708 -3.11947 -0.00069 3.12529 -0.00608 3.13328 3.13109 0.00334 -0.00467 3.13824 -3.13778 0.00332 0.00150 -3.14140 3.13528 -0.00580 0.00392 -3.13717 -2.67101 -0.53150 1.61132 -0.46046 1.67904 -2.46132 1.60927 -2.53440 -0.39158 -1.50578 2.59881 0.52528 2.58841 0.40982 -1.66371 0.50265 -1.67594 2.53372 1.47363 -2.68540 -0.54729 -0.59496 1.52919 -2.61588 -2.77166 -0.64750 1.49061 -2.40089 1.72745 -0.35628 -0.21277 -2.36762 1.83184 1.86296 -0.29189 -2.37562 0.01032 -3.12943 3.14061 0.00085 3.13961 -0.00249 -0.00431 3.13677 0.00005 -0.00006 -0.00009 0.00005 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00070 -0.00048 -0.00039 -0.00066 -0.00046 -0.00036 -0.00064 -0.00015 -0.00005 -0.00011 0.00000 0.00009 0.00008 -0.00004 -0.00006 0.00024 -0.00026 -0.00019 0.00005 -0.00001 0.00016 -0.00011 0.00020 -0.00010 0.00000 -0.00013 -0.00016 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00009 0.00005 -0.00026 -0.00033 0.00032 0.00008 0.00000 0.00002 -0.00013 0.00006 0.00016 0.00012 -0.00013 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00010 -0.00004 0.00001 -0.00006 -0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00001 0.00004 0.00004 -0.00006 -0.00001 -0.00002 0.00000 -0.00007 -0.00007 -0.00005 0.00008 0.00013 -0.00002 -0.00003 -0.00005 -0.00006 0.00006 -0.00002 0.00010 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00019 0.00021 -0.00030 0.00001 0.00001 0.00023 0.00000 -0.00001 0.00001 0.00076 0.00107 0.00109 -0.00062 -0.00062 -0.00054 0.00165 0.00160 0.00139 -0.00016 -0.00020 -0.00016 0.00049 0.00048 0.00057 -0.00042 -0.00038 -0.00043 0.00016 0.00015 0.00009 -0.00119 -0.00114 -0.00115 -0.00285 -0.00286 -0.00309 -0.00056 -0.00065 -0.00053 -0.00009 -0.00018 -0.00006 0.00038 0.00046 0.00000 0.00008 -0.00037 -0.00062 0.00004 -0.00021 -0.00013 0.00012 0.00019 0.00003 0.00011 0.00001 -0.00013 0.00032 0.00012 -0.00011 0.00018 -0.00026 -0.00011 0.00012 -0.00010 0.00013 -0.00020 -0.00021 -0.00017 -0.00023 -0.00024 -0.00020 -0.00023 -0.00025 -0.00021 0.00063 0.00056 0.00057 0.00058 0.00051 0.00052 0.00065 0.00058 0.00059 0.00026 0.00021 0.00037 0.00026 0.00021 0.00037 0.00021 0.00016 0.00032 -0.00067 -0.00058 -0.00079 -0.00060 -0.00051 -0.00072 -0.00063 -0.00054 -0.00075 -0.00017 -0.00004 -0.00009 0.00004 0.00017 -0.00006 0.00002 -0.00022 3.29254 3.30696 3.24326 2.98477 2.79731 2.80844 2.79809 2.82926 2.74338 1.87464 2.81435 2.75022 2.65467 2.67061 2.53879 2.66551 2.57341 2.58596 2.60191 2.58526 2.58562 1.92333 1.92340 2.94143 2.94785 2.08311 2.90779 2.08759 2.94808 2.08416 2.09165 2.08996 2.08024 2.67865 2.05797 2.69464 2.07730 2.08452 2.08532 2.06717 1.73512 1.69261 2.11670 1.87309 1.96446 2.03892 1.93465 2.03296 1.97990 1.92809 2.06256 2.15950 2.26436 1.85745 1.82285 1.94616 2.06803 2.09231 2.07728 2.11355 1.97471 2.00956 1.79143 1.83964 1.93700 1.91304 1.83538 1.95892 1.84921 1.96735 1.95553 1.89431 1.99716 1.98211 1.80611 1.82400 1.93008 1.92686 1.93376 1.87101 1.87244 2.00161 1.83589 1.94598 1.93900 1.90504 1.82924 1.93864 1.92544 1.92352 2.23279 1.83681 2.21352 1.96790 2.12919 2.18600 1.93970 2.31352 2.02996 2.07526 2.07331 2.13462 1.81783 1.93282 1.92366 1.93330 1.92985 1.92412 2.23538 2.02847 2.01934 -0.45996 -2.36106 1.69999 -0.65113 1.10139 -2.91479 -2.63193 1.86806 -0.35615 0.33755 -1.80737 2.41112 2.11815 -0.07778 -2.16995 1.09310 -1.02414 -3.10151 1.23383 -0.90977 -2.96993 -1.15636 0.93607 3.02546 2.87558 0.79662 -1.33723 1.91057 -2.25179 -0.10738 -1.15594 0.96488 3.10930 0.06151 -3.09148 -3.14026 -0.01006 3.08363 -0.04318 0.00712 -3.11969 -0.00082 3.12541 -0.00589 3.13331 3.13120 0.00335 -0.00480 3.13855 -3.13766 0.00321 0.00168 3.14152 3.13517 -0.00568 0.00381 -3.13703 -2.67120 -0.53171 1.61115 -0.46069 1.67880 -2.46152 1.60904 -2.53465 -0.39179 -1.50515 2.59937 0.52586 2.58899 0.41032 -1.66319 0.50331 -1.67536 2.53431 1.47389 -2.68518 -0.54692 -0.59470 1.52941 -2.61551 -2.77145 -0.64734 1.49093 -2.40157 1.72686 -0.35708 -0.21337 -2.36813 1.83112 1.86233 -0.29243 -2.37637 0.01016 -3.12947 3.14052 0.00089 3.13978 -0.00256 -0.00429 3.13655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.007657 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459954e-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 1 1 1 1 2 2 3 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 22 22 22 23 3 4 6 7 14 16 13 17 15 30 22 16 18 19 19 20 18 23 21 23 21 36 37 14 15 24 17 25 16 26 27 28 29 20 31 21 32 33 34 35 1.7422 1.7501 1.7164 1.5794 1.4803 1.4861 1.4807 1.4971 1.4518 0.992 1.4894 1.4554 1.4048 1.4132 1.3435 1.4105 1.3618 1.3684 1.3769 1.3681 1.3682 1.0178 1.0178 1.5565 1.56 1.1023 1.5388 1.1047 1.5601 1.1029 1.1068 1.106 1.1008 1.4175 1.089 1.4259 1.0993 1.1031 1.1035 1.0939 -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|-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 3 3 3 4 4 6 14 1 1 15 1 16 16 18 19 18 21 21 21 36 3 3 3 14 14 15 2 2 2 13 13 17 5 5 5 13 13 16 2 2 2 8 8 15 4 4 4 14 14 28 8 8 10 8 8 9 9 9 18 11 11 12 6 6 6 32 32 33 10 10 11 1 1 1 1 1 1 2 3 4 5 6 8 8 8 9 10 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 4 6 7 6 7 7 16 13 17 30 22 18 19 19 20 23 23 36 37 37 14 15 24 15 24 24 13 17 25 17 25 25 13 16 26 16 26 26 8 15 27 15 27 27 14 28 29 28 29 29 10 20 20 9 31 31 18 21 21 12 20 20 32 33 34 33 34 34 11 35 35 99.4098 96.9765 121.2934 107.3392 112.5367 116.8169 110.8472 116.4794 113.4473 110.4679 118.1669 123.7231 129.7455 106.4251 104.4428 111.5074 118.4891 119.8813 119.0201 121.096 113.137 115.1415 102.641 105.4071 110.9849 109.6066 105.1599 112.2398 105.9533 112.7178 112.0425 108.5363 114.4261 113.5641 103.4858 104.5081 110.5864 110.4007 110.8003 107.2055 107.2859 114.6795 105.1815 111.4976 111.0984 109.1536 104.8115 111.0725 110.3206 110.2039 127.9304 105.2409 126.8251 112.7511 121.9929 125.2498 111.1365 132.5555 116.308 118.9038 118.7921 122.3042 104.1644 110.7305 110.2347 110.7696 110.5715 110.231 128.0775 116.2233 115.6992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 7 3 6 7 3 4 7 16 16 16 14 14 14 1 1 1 1 1 1 30 30 30 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 19 19 23 23 18 18 23 23 21 21 36 36 37 37 3 3 3 15 15 15 24 24 24 3 3 3 14 14 14 24 24 24 2 2 2 13 13 13 25 25 25 5 5 5 13 13 13 26 26 26 8 8 10 10 9 9 18 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 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 18 18 18 18 20 20 20 3 3 3 4 4 4 6 6 6 14 14 14 16 16 16 13 13 13 17 17 17 15 15 15 22 22 22 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 18 18 23 23 21 21 23 23 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 13 13 13 17 17 17 22 22 22 13 17 25 8 15 27 14 15 24 14 28 29 13 16 26 32 33 34 2 15 27 2 15 27 10 20 10 20 9 31 9 31 8 31 18 21 8 20 11 35 12 20 10 35 11 20 11 20 2 17 25 2 17 25 2 17 25 5 16 26 5 16 26 5 16 26 4 28 29 4 28 29 4 28 29 2 8 27 2 8 27 2 8 27 9 21 9 21 11 12 11 -26.3974 -135.3403 97.3396 -37.2715 63.1403 -166.9745 -150.8928 106.9402 -20.4856 19.3494 -103.543 138.156 121.3333 -4.4843 -124.3613 62.6543 -58.6571 -177.679 70.684 -52.1346 -170.1695 -66.1866 53.6982 173.4123 164.9223 45.8071 -76.4405 109.5 -128.9806 -6.1216 -66.2253 55.2941 178.153 3.5021 -177.1556 -179.9233 -0.5811 176.6999 -2.4385 0.4057 -178.7327 -0.0394 179.0658 -0.3482 179.5237 179.3984 0.1912 -0.2677 179.8077 -179.7814 0.1904 0.086 180.0109 179.6384 -0.3324 0.2244 -179.7464 -153.0375 -30.4527 92.3221 -26.3826 96.2022 -141.023 92.2046 -145.2106 -22.4358 -86.2749 148.9009 30.0965 148.305 23.4808 -95.3236 28.8 -96.0243 145.1714 84.4328 -153.8619 -31.3573 -34.0889 87.6164 -149.879 -158.8045 -37.0992 85.4054 -137.5609 98.9754 -20.4136 -12.1907 -135.6544 104.9566 106.7396 -16.7242 -136.1132 0.5916 -179.3032 179.9434 0.0487 179.8863 -0.1428 -0.2469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.1213609999998 AuxInfo=1/0/N:22,17,23,19,14,20,15,13,21,18,16,12,11,10,9,8,5,7,6,4,2,3,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2,18.1,23.4/rA:37P4OOOOOO1NN2N2N2NCCCCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;s3;s2s13;s5s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s6;s10s11;s13;s14;s15;s16;s17;s17;s5;s19;s22;s22;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.232279 0.000000 1.653489 3.630120 0.000000 1.646937 3.321888 2.581307 0.000000 4.670620 3.387192 3.272717 4.737723 0.000000 1.646577 4.732200 2.542102 2.533995 5.696509 0.000000 1.458615 5.475027 2.619117 2.644702 5.370316 2.675472 0.000000 4.738087 2.374109 4.400874 3.630849 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6.078406 5.120158 4.230504 7.715065 6.358374 1.404790 2.332534 1.361788 2.718071 3.694498 4.933360 4.732950 3.713720 2.522291 5.279450 0.000000 4.491725 3.197934 4.946190 3.279605 4.272434 5.972813 4.615273 1.413209 1.343477 3.588968 4.525094 4.361095 4.217121 3.934657 3.240171 2.597239 3.855629 2.256835 0.000000 6.602873 4.450004 6.853180 5.436184 5.286406 8.129414 6.595788 2.242682 1.410510 2.485496 2.412531 2.447599 5.890240 5.608215 4.675101 3.650666 5.812455 1.417485 2.177094 0.000000 8.014770 5.699842 8.242075 6.853894 6.410312 9.550383 7.931979 3.575764 2.596796 2.871849 1.376873 1.368249 7.233758 6.948263 5.970543 4.899902 7.197318 2.415408 3.587879 1.425941 0.000000 2.752713 6.722266 3.950231 3.800308 6.898598 1.489360 3.170575 7.391749 7.900388 9.815522 11.315347 10.977589 5.238740 5.499556 6.005963 6.994237 4.518406 8.764928 6.837865 9.003058 10.396382 0.000000 8.363293 5.270251 8.089175 7.359197 5.708065 9.914155 8.493120 3.620288 4.104116 1.368429 1.368065 3.605715 6.830075 6.662543 5.594407 4.394326 7.392050 2.256872 4.450567 2.716623 2.358889 10.998125 0.000000 3.631076 2.946510 2.030305 3.875060 2.611857 4.500751 4.650358 4.381311 6.437626 5.812319 8.117529 9.058697 1.102327 2.206085 2.191493 3.012322 3.457341 5.508515 5.142891 6.615123 7.888612 5.931302 7.177601 0.000000 4.048743 2.076174 3.087561 3.416880 4.453126 4.523290 5.456292 4.391598 6.186455 5.976592 8.099270 8.847425 2.221203 1.104696 3.375690 3.256317 2.160773 5.528213 4.943447 6.479971 7.762311 5.975753 7.283012 2.399361 0.000000 2.760083 3.100469 2.666121 2.713024 2.017626 4.434135 2.882001 2.590915 4.016345 4.641691 6.389343 6.773948 2.204470 3.029989 1.102878 2.202192 3.433697 3.816424 2.820046 4.479102 5.814194 5.480655 5.847016 3.045630 4.058399 0.000000 5.288908 2.100240 4.515434 4.610672 2.597134 6.688569 5.856610 2.046243 4.310500 2.521626 4.908149 6.223692 3.114008 3.188230 2.219107 1.106835 4.366275 2.530004 3.414456 3.887529 4.922164 7.989619 3.884836 3.311530 3.758556 3.030944 0.000000 2.853938 3.422658 2.935123 2.133283 5.482159 2.778776 4.365828 5.052859 6.140582 7.231934 8.984360 9.124796 3.072828 2.194251 4.173967 4.397318 1.105969 6.376939 4.930826 6.913572 8.296927 4.023894 8.468947 3.779160 2.381372 4.257634 5.299942 0.000000 3.633560 2.585384 3.904175 2.072586 5.438916 4.161523 4.838319 3.896858 4.719062 6.017902 7.518374 7.558231 3.471654 2.180840 3.998549 3.631602 1.100813 5.078976 3.659086 5.464381 6.784945 5.253943 7.133752 4.330533 2.674415 4.043635 4.563353 1.809942 0.000000 4.960541 3.667677 3.796152 5.110395 0.992019 6.325371 5.311077 3.769094 5.873803 4.402334 6.674843 7.933001 2.790533 3.882019 2.024602 2.683793 5.131831 4.434446 4.846902 5.652267 6.691791 7.586923 5.646192 2.517962 4.391523 2.867212 2.392146 5.815084 5.774265 0.000000 3.600249 3.261091 4.326749 2.331802 4.382853 5.005218 3.773871 2.194067 2.163266 4.585669 5.609624 5.276020 3.872740 3.584768 3.181219 2.927619 3.163533 3.294985 1.089026 3.238211 4.625510 5.798449 5.521132 4.911866 4.634804 2.576495 3.935835 4.164212 3.061527 5.056461 0.000000 3.624557 7.394671 4.514881 4.661041 7.648164 2.056175 4.179664 8.295715 8.909696 10.691130 12.279273 12.002742 5.845584 6.069859 6.791383 7.785737 5.133281 9.686345 7.813611 9.986903 11.391807 1.099270 11.908783 6.406282 6.376447 6.376841 8.743833 4.441845 5.879696 8.261820 6.782199 0.000000 2.900632 7.146766 4.131797 4.223654 6.780031 2.144295 2.777166 7.546686 8.003666 9.931855 11.384517 11.021637 5.484421 5.997777 6.060887 7.197865 5.160151 8.885708 6.983750 9.096971 10.463837 1.103065 11.088612 6.158591 6.575835 5.426982 8.167361 4.825732 5.942751 7.538554 5.978623 1.812492 0.000000 3.133019 6.829529 4.569991 3.723906 7.368136 2.138400 3.470532 7.367360 7.587923 9.841993 11.159132 10.621510 5.690540 5.721994 6.342865 7.154000 4.515773 8.703131 6.636484 8.787379 10.150540 1.103494 10.958552 6.505003 6.253169 5.736809 8.207785 4.082921 5.048775 8.091382 5.556361 1.810679 1.810056 0.000000 9.224798 5.952851 8.802378 8.278154 6.241026 10.764718 9.389276 4.547239 5.197146 2.095732 2.089529 4.452195 7.485188 7.357161 6.291138 5.112141 8.218450 3.253025 5.491088 3.810135 3.326804 11.901500 1.093896 7.698101 7.878611 6.657373 4.415852 9.269229 7.987828 6.031456 6.546174 12.784703 11.989932 11.912781 0.000000 8.450132 6.908922 9.072084 7.242645 7.722857 9.888826 8.175256 4.791495 2.825801 4.848084 3.288580 1.017785 8.309017 7.959408 7.118734 6.241003 7.821099 4.050843 4.162414 2.657038 2.072576 10.481181 4.426822 9.134795 8.856085 6.685063 6.544418 8.864429 7.308711 8.192967 4.933538 11.518306 10.520757 10.050072 5.351585 0.000000 9.779241 7.695533 10.175678 8.593236 8.372660 11.285294 9.549314 5.589281 4.127659 4.795160 2.547106 1.017824 9.242658 8.921662 7.969154 6.950774 9.023187 4.479163 5.357080 3.357948 2.063795 11.992422 3.907487 9.933764 9.739244 7.706918 6.979738 10.102996 8.515531 8.686853 6.288952 13.019363 12.024332 11.634764 4.562495 1.772543 0.000000 0.5535879 0.1265422 0.1162094 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12211 LenP2D= 38251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.52D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1491.85991982171 -1491.67009868052 0.189821141192 -1492.16782512477 -0.497726444251 -1492.28066584568 -0.112840720916 -1492.35631195258 -0.075646106892 -1492.36118585969 -0.004873907114 -1492.36220359648 -0.001017736791 -1492.36237025107 -0.000166654593 -1492.36239904725 -0.000028796176 -1492.36216767215 0.000231375105 -1492.36216739054 0.000000281601 -1492.36216873943 -0.000001348887 -1492.36217045872 -0.000001719287 -1492.36217064175 -0.000000183036 -1492.36217064906 -0.000000007307 -1492.36217064955 -0.000000000492 -1492.36217064955 0.000000000007 -1492.36217064961 -0.000000000066 -1492.36217065 18 1.487604033414e+03 -8.010599439687e+03 2.777744116773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. 1.76241870e+00 5.00576253e-01 1.08629314e+00 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 15 8 8 8 8 8 8 7 7 7 7 7 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 -0.010968173 0.052991807 0.052229969 -0.004321830 0.014650886 0.015314770 0.010693044 0.012669731 -0.022969040 -0.021929699 -0.017193061 0.003893988 -0.004459846 0.018482730 -0.027145238 0.016856074 0.000112775 0.020394039 0.014868733 -0.093038734 -0.098593842 -0.012518344 -0.007909675 -0.001415665 -0.005994981 -0.009174598 0.002274273 0.012925859 0.002456666 -0.002776847 0.000457046 -0.003585624 -0.000082997 0.004517387 0.002268040 -0.001937936 -0.006829351 0.022388657 0.000189052 0.010451538 0.008841359 0.017355261 -0.005297012 -0.004087819 0.005531578 -0.012643508 -0.002138013 -0.000388883 -0.006122089 -0.003596780 0.034183861 -0.013925889 -0.006970034 0.001594221 -0.003719220 0.019744507 -0.002713189 0.009087738 0.011246811 -0.002042257 -0.002807929 0.006170072 0.001432264 0.023239898 0.001549317 0.011115695 -0.002131722 -0.002828495 0.000486169 -0.011409842 -0.004716695 0.005742816 0.002680709 -0.008788559 -0.006176110 0.002799588 0.002433531 0.012084692 0.000576827 -0.016113975 -0.007559400 -0.002347918 0.001470117 -0.003918398 0.007179467 0.009059200 -0.000827377 0.000295813 0.004297847 0.003297046 -0.000260623 -0.001252861 0.001113557 0.005759036 -0.001107241 -0.003304368 0.003766825 0.000335928 -0.003940868 -0.000806542 -0.001568419 -0.002165638 0.004533090 -0.004890046 -0.001154148 0.006851783 -0.005559385 -0.001463797 -0.009045940 0.003350034 0.002342745 0.098593842 0.017516542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1492.41085468164 -1492.41087253990 -0.000017858261 -1492.41087200237 0.000000537530 -1492.41087275999 -0.000000757624 -1492.41087276838 -0.000000008387 -1492.41087277753 -0.000000009149 -1492.41087277806 -0.000000000528 -1492.41087277816 -0.000000000099 -1492.41087277819 -0.000000000034 -1492.41087278 9 1.486375440371e+03 -7.932728183638e+03 2.739911924907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.542359 -18.826389 -18.825976 -18.823376 -18.800789 -18.793275 -18.778414 -14.072078 -14.025445 -14.008674 -14.004552 -13.997138 -10.020372 -10.006411 -9.996279 -9.995984 -9.994875 -9.988004 -9.978272 -9.971237 -9.970739 -9.962443 -9.938688 -6.511693 -4.728222 -4.727785 -4.727438 -1.019143 -0.989244 -0.966146 -0.963895 -0.955717 -0.953270 -0.911579 -0.904048 -0.863691 -0.831968 -0.793995 -0.747549 -0.724897 -0.702913 -0.669911 -0.663155 -0.613947 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0.378671 0.382385 0.394538 0.398925 0.404647 0.415383 0.419074 0.428450 0.440277 0.446153 0.454437 0.464857 0.465944 0.486460 0.500790 0.506641 0.513616 0.517470 0.525029 0.540865 0.556766 0.567189 0.579703 0.587392 0.608759 0.624192 0.628254 0.636869 0.641861 0.660087 0.662515 0.675815 0.690385 0.705958 0.714732 0.715363 0.737862 0.744418 0.750732 0.771519 0.795403 0.802405 0.813890 0.826195 0.827352 0.833680 0.847362 0.858863 0.868306 0.882688 0.889535 0.902733 0.916258 0.937471 0.950889 0.961119 0.971870 0.983236 0.994596 1.002012 1.005283 1.038253 1.040834 1.049646 1.059673 1.079346 1.107542 1.114464 1.121250 1.134178 1.141291 1.157057 1.180770 1.188414 1.205063 1.266727 1.315762 1.330607 1.348874 1.377240 1.426195 1.471178 1.500118 1.526524 1.539778 1.576649 1.618709 1.712839 1.723946 1.789129 4.587120 4.657406 4.746354 6.214266 22.339838 22.400607 22.456814 22.468878 22.478611 22.497113 22.534199 22.574104 22.584730 22.628847 22.708234 31.448649 31.469399 31.518954 31.543401 31.564034 41.414204 41.425527 41.473819 41.497575 41.515904 41.548857 166.569512 106.133263 29.116859 29.117573 29.117726 29.116984 29.117752 29.118263 22.043895 22.045865 22.047161 22.046290 22.046368 15.959080 15.958317 15.956537 15.958110 15.958150 15.957708 15.952649 15.959333 15.955049 15.956644 15.951077 15.609082 14.676120 14.673961 14.675307 2.370624 2.254815 2.492314 2.599682 2.662859 2.084680 2.848379 1.861864 1.954889 2.051171 2.129548 1.910626 1.813286 1.840514 1.810754 1.763948 1.672880 1.766859 1.925675 1.714807 1.728353 1.670076 1.713544 1.518213 1.462305 1.642943 1.693281 1.583185 1.673618 1.651145 1.544989 1.493583 1.437259 1.308278 1.642758 1.377566 1.567544 1.683738 1.689891 1.775700 1.520532 1.769277 1.936070 1.403504 2.113273 2.136117 1.397715 2.212373 2.222518 2.250884 2.344168 2.199730 2.175711 2.309878 2.063984 1.958508 1.718908 2.343803 1.959222 1.951939 1.915553 1.670785 3.366470 1.786823 1.977581 2.571121 1.995683 2.660344 1.910899 2.239015 2.050522 1.814993 2.334092 1.828963 1.678421 1.894455 1.783669 1.634390 2.018642 1.771136 1.409156 1.474793 1.794380 1.859854 1.999199 1.924492 1.983177 1.847828 1.497842 1.562831 1.246994 1.836887 1.709981 1.718815 2.048303 1.963463 1.886135 1.418035 1.551922 1.734225 1.644784 1.870444 1.671415 1.813760 1.684519 1.758432 1.864152 1.550063 1.895029 1.687654 1.493674 1.702273 2.057907 1.694080 2.169728 1.846608 2.098405 2.084821 1.831958 2.431192 1.799064 2.070532 2.171660 2.211694 1.819745 2.391137 2.352668 2.069686 2.001601 2.122065 2.062166 2.580127 1.894606 1.915014 2.588612 1.926282 2.270474 2.245522 2.568843 2.185200 2.176780 2.259276 2.591488 3.447683 2.139363 2.406235 2.820187 2.375324 2.285338 2.495381 2.251841 2.282121 2.105734 2.272048 2.340175 2.367702 2.129607 2.481804 2.700687 2.574905 2.603659 2.642544 2.814662 2.703028 2.805402 2.766667 2.795381 2.673546 2.707254 2.974789 2.870203 2.781555 2.748651 2.832081 2.809513 2.675168 2.663351 3.008548 2.901724 2.882682 2.946496 2.917491 2.835584 2.761743 2.913047 2.633778 2.754216 2.875599 2.852480 2.952383 2.947473 3.047467 3.070802 2.831140 2.811452 2.976584 3.136133 3.135816 3.454182 3.234071 3.305627 3.713026 3.907438 4.150586 4.154103 4.405157 4.636643 4.334673 4.380204 5.019374 5.189072 5.454625 11.446893 11.500231 11.518083 25.427930 57.407987 57.415331 57.403996 57.391894 57.406394 57.398145 57.400333 57.402173 57.386788 57.377379 57.395284 80.071642 80.073480 80.069975 80.070459 80.068598 105.850922 105.850005 105.847715 105.846139 105.845528 105.840266 431.448774 1.486375440371D+03 PT23560.300S 2018-04-12T11:18:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O O O O O O N N N N N 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 1.447293 -0.214161 -0.473581 -0.501314 -0.404496 -0.514368 -0.562586 -0.184336 -0.076225 -0.049430 -0.065307 -0.605895 -0.185804 -0.078076 -0.114707 -0.170723 -0.404290 0.159950 -0.222682 -0.099585 0.153997 -0.492279 -0.360544 0.276506 0.263788 0.298875 0.287084 0.280723 0.272762 0.340342 0.343081 0.242131 0.242014 0.258554 0.239337 0.341726 0.332227 0.00000 -18.79328 -18.77841 -14.07208 -14.02545 -14.00867 -14.00455 -13.99714 -10.02037 -10.00641 -9.99628 -9.99598 -9.99487 -9.98800 -9.97827 -9.97124 -9.97074 -9.96244 -9.93869 -6.51169 -4.72822 -4.72778 -4.72744 -1.01914 -0.98924 -0.96615 -0.96389 -0.95572 -0.95327 -0.91158 -0.90405 -0.86369 -0.83197 -0.79399 -0.74755 -0.72490 -0.70291 -0.66991 -0.66315 -0.61395 -0.60960 -0.60071 -0.59560 -0.55083 -0.53664 -0.52182 -0.51215 -0.50909 -0.49842 -0.47909 -0.47353 -0.46901 -0.45960 -0.44498 -0.43257 -0.42535 -0.42343 -0.41866 -0.41536 -0.41215 -0.40315 -0.39960 -0.39254 -0.38039 -0.37784 -0.35895 -0.35744 -0.34000 -0.33756 -0.32128 -0.31720 -0.30125 -0.29915 -0.29031 -0.28479 -0.27121 -0.27036 -0.26852 -0.26270 -0.24965 -0.24492 -0.23575 -0.23184 -0.20471 -0.19976 -0.09160 -0.06472 -0.04091 -0.03239 -0.02177 -0.00515 0.00828 0.02154 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1.18841 1.20506 1.26673 1.31576 1.33061 1.34887 1.37724 1.42620 1.47118 1.50012 1.52652 1.53978 1.57665 1.61871 1.71284 1.72395 1.78913 4.58712 4.65741 4.74635 6.21427 22.33984 22.40061 22.45681 22.46888 22.47861 22.49711 22.53420 22.57410 22.58473 22.62885 22.70823 31.44865 31.46940 31.51895 31.54340 31.56403 41.41420 41.42553 41.47382 41.49758 41.51590 41.54886 166.56951 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 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-0.209063 -0.097703 0.161956 -0.483631 -0.362897 0.286027 0.248383 0.312596 0.272927 0.264434 0.268226 0.339803 0.318923 0.249160 0.258446 0.238902 0.243210 0.344869 0.333065 0.00000 1.55840669e+00 8.90938921e-02 1.21547645e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9611 0.2265 3.0894 5.0285 -122.0515 -125.9473 -154.0135 5.9660 8.1268 -1.9998 11.9526 8.0568 -20.0094 5.9660 8.1268 -1.9998 35.8231 -39.4850 123.7868 -52.1275 -155.2366 31.8501 -28.8752 -23.4869 23.5811 20.0786 -8241.1781 -1461.2478 -1084.2257 -184.9613 415.3259 38.0570 -54.8349 661.9734 24.3439 -1443.1184 -1733.0153 -481.7323 63.7858 188.3403 -36.7141 0 -1492.4108728 6.956E-9 2.347E-5 8.88649,5.9900158,-14.8765059,4.4355591,6.042058,-1.4867721 C01 [X(C11H14N5O6P1)] 1.5584067 0.0890939 1.2154765 @ 0.000065697 -0.000062562 0.000103613 0.000023843 -0.000011546 0.000019881 0.000002116 0.000066055 -0.000028431 0.000035392 -0.000012053 -0.000063577 0.000008841 -0.000022501 0.000039517 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0.000014383 0.000004481 0.000006486 -0.000008252 -0.000013091 -0.000005520 -0.000010501 0.000009317 -0.000001491 0.000008449 -0.000006126 -0.000004988 0.000009401 -0.000005020 0.000003511 0.000005360 -0.000003556 329.1213609999998 AuxInfo=1/0/N:22,17,23,19,14,20,15,13,21,18,16,12,11,10,9,8,5,7,6,4,2,3,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2,18.1,23.4/rA:37P4OOOOOO1NN2N2N2NCCCCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;s3;s2s13;s5s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s6;s10s11;s13;s14;s15;s16;s17;s17;s5;s19;s22;s22;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000290479 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H14N5O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.1213609999998 0 1 AuxInfo=1/0/N:22,17,23,19,14,20,15,13,21,18,16,12,11,10,9,8,5,7,6,4,2,3,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2,18.1,23.4/rA:37P4OOOOOO1NN2N2N2NCCCCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;s3;s2s13;s5s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s6;s10s11;s13;s14;s15;s16;s17;s17;s5;s19;s22;s22;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9693.inp" -scrdir="/scratch/" chk=000290479-Freq.chk nprocshared=4 mem=3GB #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 000290479 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 31 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000063 0.047960 0.014064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.015210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.0299360711 266 620 266 89 89 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 37 37 37 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 0 329.1213609999998 AuxInfo=1/0/N:22,17,23,19,14,20,15,13,21,18,16,12,11,10,9,8,5,7,6,4,2,3,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2,18.1,23.4/rA:37P4OOOOOO1NN2N2N2NCCCCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;s3;s2s13;s5s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s6;s10s11;s13;s14;s15;s16;s17;s17;s5;s19;s22;s22;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294732 0.000000 1.742214 3.706945 0.000000 1.750106 3.227307 2.663680 0.000000 4.244688 3.637422 3.330860 4.481111 0.000000 1.716362 5.381601 2.589907 2.792706 5.727998 0.000000 1.579446 5.299123 2.896305 2.770634 4.417211 2.808300 0.000000 4.793979 2.421334 4.734652 3.750141 3.409004 6.314175 5.101576 0.000000 5.704677 4.341305 6.269041 4.480371 5.324220 7.163950 5.635066 2.295775 0.000000 7.143409 3.986954 6.764831 6.196632 4.474194 8.670872 7.386513 2.485919 3.647965 0.000000 8.796286 6.030508 8.776743 7.699335 6.577885 10.356447 8.789282 4.101101 3.781931 2.460355 0.000000 8.778609 6.824193 9.216485 7.584384 7.565851 10.273685 8.568489 4.689721 3.113303 4.239384 2.364111 0.000000 2.743799 2.412280 1.480744 2.804743 2.532620 3.832528 3.797639 3.665050 5.544326 5.476063 7.625953 8.323467 0.000000 3.265275 1.480280 2.535079 2.503502 3.741529 4.084427 4.553139 3.481649 5.221674 5.348657 7.390439 7.998083 1.556522 0.000000 3.265475 2.452298 2.566869 3.130179 1.451787 4.774131 3.748540 2.539332 4.469586 4.284578 6.345545 7.076458 1.559958 2.479194 0.000000 4.311785 1.486078 3.768388 3.524081 2.520389 5.735523 4.915459 1.455437 3.708693 3.053760 5.187810 6.091142 2.467101 2.442413 1.560061 0.000000 2.718303 2.506639 2.829089 1.497077 4.763892 3.271329 4.077758 3.959360 5.080146 6.172170 7.884849 8.048117 2.576919 1.538763 3.364217 3.405851 0.000000 6.175371 3.466024 6.078406 5.120158 4.230503 7.715066 6.358373 1.404790 2.332534 1.361787 2.718071 3.694498 4.933360 4.732950 3.713720 2.522291 5.279450 0.000000 4.491725 3.197934 4.946190 3.279605 4.272434 5.972814 4.615273 1.413209 1.343476 3.588968 4.525094 4.361095 4.217121 3.934658 3.240172 2.597240 3.855629 2.256836 0.000000 6.602873 4.450003 6.853179 5.436184 5.286405 8.129414 6.595787 2.242681 1.410510 2.485496 2.412532 2.447600 5.890239 5.608214 4.675100 3.650666 5.812454 1.417485 2.177094 0.000000 8.014771 5.699842 8.242075 6.853894 6.410312 9.550383 7.931979 3.575764 2.596797 2.871849 1.376874 1.368249 7.233758 6.948263 5.970543 4.899902 7.197318 2.415408 3.587879 1.425942 0.000000 2.752712 6.722266 3.950231 3.800308 6.898598 1.489359 3.170575 7.391748 7.900388 9.815522 11.315347 10.977589 5.238740 5.499555 6.005963 6.994237 4.518406 8.764928 6.837865 9.003058 10.396383 0.000000 8.363293 5.270251 8.089175 7.359198 5.708064 9.914155 8.493119 3.620289 4.104116 1.368429 1.368065 3.605715 6.830075 6.662543 5.594406 4.394326 7.392050 2.256872 4.450568 2.716623 2.358889 10.998125 0.000000 3.631075 2.946510 2.030305 3.875061 2.611856 4.500752 4.650357 4.381311 6.437626 5.812320 8.117529 9.058697 1.102326 2.206085 2.191493 3.012321 3.457341 5.508514 5.142891 6.615122 7.888612 5.931302 7.177601 0.000000 4.048743 2.076174 3.087561 3.416881 4.453126 4.523291 5.456292 4.391598 6.186455 5.976592 8.099270 8.847425 2.221203 1.104697 3.375690 3.256317 2.160773 5.528213 4.943447 6.479971 7.762311 5.975753 7.283012 2.399362 0.000000 2.760083 3.100470 2.666121 2.713024 2.017626 4.434136 2.882000 2.590916 4.016345 4.641692 6.389343 6.773948 2.204470 3.029989 1.102879 2.202192 3.433698 3.816424 2.820046 4.479102 5.814194 5.480655 5.847016 3.045630 4.058399 0.000000 5.288908 2.100239 4.515434 4.610672 2.597134 6.688569 5.856609 2.046243 4.310500 2.521627 4.908150 6.223693 3.114008 3.188230 2.219107 1.106834 4.366275 2.530004 3.414457 3.887529 4.922165 7.989619 3.884836 3.311530 3.758556 3.030944 0.000000 2.853938 3.422658 2.935122 2.133283 5.482158 2.778776 4.365827 5.052859 6.140581 7.231934 8.984360 9.124796 3.072829 2.194251 4.173967 4.397318 1.105969 6.376939 4.930825 6.913572 8.296926 4.023894 8.468946 3.779160 2.381372 4.257634 5.299941 0.000000 3.633560 2.585385 3.904174 2.072587 5.438916 4.161523 4.838318 3.896858 4.719062 6.017902 7.518374 7.558232 3.471655 2.180840 3.998550 3.631603 1.100812 5.078976 3.659086 5.464381 6.784945 5.253943 7.133752 4.330533 2.674415 4.043635 4.563353 1.809942 0.000000 4.960541 3.667678 3.796152 5.110396 0.992019 6.325371 5.311077 3.769095 5.873803 4.402334 6.674844 7.933001 2.790532 3.882019 2.024602 2.683793 5.131832 4.434446 4.846903 5.652267 6.691792 7.586923 5.646192 2.517962 4.391523 2.867213 2.392146 5.815084 5.774265 0.000000 3.600249 3.261091 4.326749 2.331802 4.382853 5.005219 3.773871 2.194067 2.163266 4.585669 5.609624 5.276020 3.872741 3.584768 3.181219 2.927619 3.163533 3.294985 1.089026 3.238211 4.625510 5.798449 5.521132 4.911866 4.634804 2.576495 3.935835 4.164212 3.061527 5.056462 0.000000 3.624557 7.394671 4.514881 4.661041 7.648163 2.056174 4.179665 8.295715 8.909696 10.691130 12.279273 12.002742 5.845585 6.069859 6.791383 7.785737 5.133281 9.686345 7.813611 9.986902 11.391807 1.099270 11.908783 6.406282 6.376447 6.376841 8.743832 4.441845 5.879695 8.261820 6.782199 0.000000 2.900631 7.146766 4.131797 4.223654 6.780031 2.144294 2.777167 7.546686 8.003666 9.931855 11.384517 11.021637 5.484421 5.997776 6.060887 7.197864 5.160151 8.885708 6.983750 9.096971 10.463837 1.103065 11.088612 6.158591 6.575835 5.426982 8.167360 4.825731 5.942751 7.538554 5.978624 1.812492 0.000000 3.133020 6.829529 4.569992 3.723906 7.368136 2.138400 3.470533 7.367361 7.587923 9.841993 11.159133 10.621511 5.690541 5.721994 6.342866 7.154001 4.515774 8.703132 6.636485 8.787379 10.150541 1.103495 10.958553 6.505003 6.253170 5.736810 8.207786 4.082921 5.048775 8.091383 5.556362 1.810679 1.810056 0.000000 9.224798 5.952851 8.802378 8.278155 6.241026 10.764719 9.389276 4.547239 5.197147 2.095733 2.089529 4.452195 7.485188 7.357162 6.291138 5.112141 8.218450 3.253025 5.491089 3.810136 3.326804 11.901500 1.093896 7.698101 7.878611 6.657373 4.415853 9.269229 7.987828 6.031457 6.546174 12.784703 11.989933 11.912782 0.000000 8.450132 6.908921 9.072084 7.242645 7.722856 9.888826 8.175256 4.791494 2.825801 4.848083 3.288579 1.017784 8.309017 7.959408 7.118733 6.241003 7.821098 4.050842 4.162414 2.657038 2.072575 10.481181 4.426821 9.134795 8.856084 6.685062 6.544418 8.864429 7.308711 8.192967 4.933537 11.518306 10.520757 10.050072 5.351585 0.000000 9.779241 7.695532 10.175677 8.593235 8.372659 11.285293 9.549313 5.589280 4.127659 4.795159 2.547106 1.017823 9.242658 8.921662 7.969153 6.950773 9.023187 4.479163 5.357080 3.357947 2.063794 11.992422 3.907486 9.933763 9.739243 7.706917 6.979737 10.102996 8.515531 8.686853 6.288951 13.019363 12.024331 11.634763 4.562494 1.772542 0.000000 C11H14N5O6P 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 0 329.1213609999998 AuxInfo=1/0/N:22,17,23,19,14,20,15,13,21,18,16,12,11,10,9,8,5,7,6,4,2,3,1/CRV:3.3,4.3,6.3,9.3,10.3,13.2,14.2,15.2,18.1,23.4/rA:37P4OOOOOO1NN2N2N2NCCCCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s1;s1;;s1;s1;;;;;;s3;s2s13;s5s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s6;s10s11;s13;s14;s15;s16;s17;s17;s5;s19;s22;s22;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5535879 0.1265421 0.1162094 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= 14535 NPrTT= 74444 LenC2= 12211 LenP2D= 38251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.52D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1491.90418090315 -1491.47916256205 0.425018341105 -1492.00918903889 -0.530026476842 -1492.24225393707 -0.233064898179 -1492.38553110782 -0.143277170754 -1492.40350111390 -0.017970006083 -1492.41021037790 -0.006709263994 -1492.41097604611 -0.000765668213 -1492.41110200547 -0.000125959361 -1492.41111210148 -0.000010096007 -1492.41089141481 0.000220686665 -1492.41088835764 0.000003057171 -1492.41089319179 -0.000004834149 -1492.41089431346 -0.000001121665 -1492.41089449257 -0.000000179109 -1492.41089450094 -0.000000008373 -1492.41089450149 -0.000000000547 -1492.41089450161 -0.000000000125 -1492.41089450164 -0.000000000026 -1492.41089450 19 1.486375303944e+03 -7.932727787897e+03 2.739911653381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652544 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= 740000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 4.32D+02 1.31D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.64D+02 2.70D+00. 111 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 8.97D-01 8.03D-02. 111 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.18D-04 2.19D-03. 98 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.74D-07 3.42D-05. 17 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.90D-11 3.18D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.45D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 562 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.332 -1.625 189.596 -8.559 -2.608 127.980 432.982 20.398 400.357 -21.467 -16.483 237.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5074.400S 2018-04-12T11:39:48.000+02:00 -76.54236 -18.82640 -18.82598 -18.82338 -18.80079 -18.79328 -18.77841 -14.07208 -14.02545 -14.00868 -14.00455 -13.99714 -10.02037 -10.00642 -9.99628 -9.99599 -9.99488 -9.98801 -9.97827 -9.97123 -9.97074 -9.96244 -9.93869 -6.51170 -4.72823 -4.72779 -4.72744 -1.01915 -0.98925 -0.96615 -0.96390 -0.95572 -0.95327 -0.91158 -0.90405 -0.86369 -0.83197 -0.79399 -0.74755 -0.72490 -0.70291 -0.66991 -0.66316 -0.61395 -0.60960 -0.60071 -0.59560 -0.55084 -0.53664 -0.52182 -0.51215 -0.50909 -0.49843 -0.47909 -0.47353 -0.46901 -0.45960 -0.44498 -0.43257 -0.42535 -0.42343 -0.41866 -0.41536 -0.41215 -0.40315 -0.39960 -0.39254 -0.38039 -0.37784 -0.35895 -0.35744 -0.34000 -0.33756 -0.32128 -0.31720 -0.30125 -0.29915 -0.29031 -0.28478 -0.27121 -0.27036 -0.26852 -0.26270 -0.24965 -0.24492 -0.23575 -0.23184 -0.20471 -0.19976 -0.09160 -0.06472 -0.04091 -0.03240 -0.02177 -0.00515 0.00830 0.02152 0.03087 0.03823 0.05543 0.05794 0.06528 0.07664 0.08647 0.09565 0.09926 0.10372 0.10892 0.11085 0.11940 0.12511 0.13219 0.13688 0.13821 0.14876 0.15287 0.15718 0.16135 0.17547 0.17981 0.18414 0.18786 0.19548 0.20763 0.22155 0.22552 0.22819 0.23228 0.23724 0.24203 0.24523 0.25711 0.26994 0.27353 0.27819 0.28087 0.28598 0.29014 0.29687 0.30159 0.31439 0.32418 0.32862 0.33416 0.33718 0.34096 0.35329 0.35565 0.36699 0.37868 0.38239 0.39450 0.39892 0.40463 0.41543 0.41910 0.42848 0.44026 0.44615 0.45443 0.46486 0.46592 0.48649 0.50078 0.50662 0.51363 0.51746 0.52501 0.54088 0.55677 0.56718 0.57972 0.58738 0.60876 0.62420 0.62825 0.63686 0.64187 0.66006 0.66252 0.67582 0.69040 0.70597 0.71474 0.71534 0.73784 0.74443 0.75073 0.77154 0.79540 0.80240 0.81387 0.82620 0.82736 0.83369 0.84736 0.85886 0.86830 0.88269 0.88954 0.90272 0.91625 0.93748 0.95089 0.96115 0.97186 0.98323 0.99461 1.00202 1.00530 1.03825 1.04083 1.04965 1.05967 1.07934 1.10755 1.11447 1.12124 1.13418 1.14130 1.15706 1.18078 1.18843 1.20506 1.26673 1.31577 1.33063 1.34889 1.37726 1.42620 1.47118 1.50012 1.52654 1.53979 1.57668 1.61871 1.71285 1.72398 1.78909 4.58710 4.65740 4.74634 6.21426 22.33984 22.40060 22.45681 22.46889 22.47861 22.49711 22.53420 22.57410 22.58472 22.62884 22.70823 31.44865 31.46940 31.51895 31.54340 31.56403 41.41420 41.42552 41.47383 41.49757 41.51590 41.54885 166.56951 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 P O O O O O O N N N N N 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 1.379552 -0.238428 -0.464490 -0.498083 -0.402662 -0.501582 -0.565548 -0.170772 -0.082947 -0.055008 -0.063490 -0.609954 -0.203615 -0.028797 -0.154749 -0.120641 -0.374458 0.167705 -0.208874 -0.097648 0.161962 -0.483667 -0.362871 0.286130 0.248317 0.312589 0.272959 0.264552 0.268253 0.339805 0.318782 0.249156 0.258456 0.238925 0.243208 0.344867 0.333064 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 P O O O O O O N N N N N C C C C C C C C C C C 1.379552 -0.238428 -0.464490 -0.498083 -0.062857 -0.501582 -0.565548 -0.170772 -0.082947 -0.055008 -0.063490 0.067978 0.082515 0.219520 0.157840 0.152318 0.158347 0.167705 0.109908 -0.097648 0.161962 0.262869 -0.119662 0.00000 -1.38793195e+00 -5.99046908e-02 1.40816997e+00 2.65331979e+02 -1.62509619e+00 1.89595501e+02 -8.55855617e+00 -2.60771312e+00 1.27979660e+02 -5.2860 0.0009 0.0010 0.0012 3.8869 7.4648 24.0538 28.3025 46.6858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7109 28.2581 46.6751 50.3548 67.0310 78.9971 84.9417 103.9125 140.9202 142.3870 161.0056 194.1907 209.4433 219.4798 250.3840 267.9991 274.1377 278.5495 284.4334 301.3677 335.9040 349.1561 381.3161 383.9849 442.2146 467.7627 487.0493 509.6268 514.9846 535.0143 546.4380 563.2022 569.8540 581.5879 610.7493 628.2565 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