Gaussian 09 GINC-KIMIK2019 CBGUSER 000145759 EM64L-G09RevD.01 21-Jul-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 220.1432999999999 0 1 AuxInfo=1/0/N:11,12,13,16,17,7,8,9,10,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37O1O1NNNNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s1s3s5;s2s4s6;s5s12;s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1761.inp" -scrdir="/scratch/" chk=000145759.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 000145759 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 16 16 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 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 16 16 17 17 14 15 7 8 14 9 10 15 14 16 36 15 17 37 8 18 19 20 21 10 22 23 24 25 12 13 26 27 16 28 29 17 30 31 32 33 34 35 1.2306 1.2306 1.4335 1.4335 1.398 1.4334 1.4334 1.398 1.3937 1.4442 1.0155 1.3936 1.4441 1.0156 1.4768 1.0804 1.0801 1.0803 1.08 1.4769 1.0799 1.0804 1.0803 1.0801 1.532 1.5321 1.0964 1.0964 1.5251 1.0971 1.0966 1.5253 1.097 1.0966 1.0951 1.0952 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 14 14 16 15 15 17 3 3 8 8 18 3 3 7 7 20 4 4 10 10 22 4 4 9 9 24 12 12 12 13 13 26 11 11 11 16 16 28 11 11 11 17 17 30 1 1 3 2 2 4 5 5 5 12 12 32 6 6 6 13 13 34 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 14 15 15 16 36 36 17 37 37 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 13 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 3 5 5 4 6 6 12 32 33 32 33 33 13 34 35 34 35 35 122.188 122.1857 122.1846 122.1854 123.2107 118.2125 118.5761 123.2164 118.2057 118.5771 115.6578 113.2559 119.2412 119.1325 116.8868 115.3341 113.2583 119.2541 119.1573 117.0046 113.2697 115.3395 119.1644 119.253 116.9928 115.6625 113.2528 119.244 119.131 116.8869 111.163 110.0392 109.1234 109.124 110.0394 107.2714 112.6055 109.2822 109.4517 109.6066 108.6738 107.0661 112.6045 109.2784 109.4509 109.6033 108.6794 107.0695 124.9219 124.3948 110.6833 124.9211 124.393 110.6859 112.4096 107.2532 108.9647 110.5072 109.6467 107.9289 112.4361 107.252 108.9659 110.4966 109.6379 107.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 14 7 7 8 8 15 15 15 15 9 9 10 10 16 16 36 36 14 14 14 36 36 36 17 17 37 37 15 15 15 37 37 37 18 18 19 19 22 22 23 23 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 8 8 14 14 14 14 9 9 10 10 15 15 15 15 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 19 20 21 1 5 1 5 22 23 24 25 2 6 2 6 1 3 1 3 12 32 33 12 32 33 2 4 2 4 13 34 35 13 34 35 20 21 20 21 24 25 24 25 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 -2.1293 136.6784 1.9683 -136.6478 29.9975 -150.022 -44.9874 134.993 -136.6451 1.9718 -2.1317 136.6779 -44.9894 134.9913 30.0008 -150.0185 0.0081 -179.9724 -179.6648 0.3547 -90.0043 148.3366 31.7491 89.6675 -31.9916 -148.5792 0.0068 -179.974 -179.6675 0.3517 -90.006 148.3324 31.7546 89.6671 -31.9944 -148.5723 -0.4108 154.8811 -155.28 0.0118 154.8683 -0.0044 -0.4057 -155.2785 -177.5539 60.3898 -56.5651 61.4386 -60.6177 -177.5727 -56.0105 -178.0668 64.9782 -177.5651 60.3861 -56.5705 -56.0216 -178.0704 64.973 61.4281 -60.6208 -177.5773 -60.9416 58.8446 177.694 60.9312 -179.2826 -60.4332 177.626 -62.5878 56.2617 -60.9299 58.8653 177.6926 60.9351 -179.2697 -60.4424 177.6355 -62.5693 56.258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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= 10153 NPrTT= 51138 LenC2= 8368 LenP2D= 26456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.64D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00343 0.00431 0.00433 0.01104 0.01108 0.01152 0.01364 0.01402 0.01718 0.01747 0.01776 0.01782 0.02731 0.02732 0.03445 0.03448 0.03545 0.03646 0.03901 0.03905 0.03964 0.04234 0.04235 0.04439 0.04495 0.04712 0.04825 0.04825 0.04831 0.05191 0.05482 0.05499 0.05894 0.08283 0.08536 0.08546 0.09671 0.09695 0.10491 0.12172 0.12351 0.12375 0.12386 0.12423 0.12524 0.12525 0.12969 0.12988 0.15756 0.15984 0.16000 0.16016 0.17341 0.17795 0.19071 0.21903 0.21942 0.21966 0.22003 0.22005 0.22026 0.22423 0.25000 0.25000 0.25187 0.25880 0.29237 0.29319 0.29872 0.30015 0.30104 0.30459 0.34009 0.34031 0.34061 0.34067 0.34088 0.34091 0.34184 0.34209 0.34231 0.34258 0.35190 0.35722 0.35946 0.35956 0.35976 0.35983 0.35995 0.36003 0.36050 0.36280 0.38720 0.39018 0.39245 0.41441 0.45056 0.45080 0.45314 0.45956 0.46687 0.47234 0.88429 0.90844 RFO step: Lambda=-5.48669458D-07. 1 2 3 0.00261420 0.00000413 0.00000000 0.00000258 0.00000048 0.00000048 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 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 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 2.39369 2.39369 2.87784 2.89743 2.78562 2.89742 2.87786 2.78563 2.59313 2.78250 1.92942 2.59313 2.78252 1.92942 2.84936 2.07056 2.06639 2.07145 2.06660 2.84935 2.06660 2.07145 2.07056 2.06639 2.91901 2.91900 2.09797 2.09797 2.92398 2.09203 2.09567 2.92401 2.09203 2.09566 2.09145 2.08673 2.09146 2.08673 1.98464 1.97942 1.97944 1.98461 2.13822 2.02766 2.11601 2.13824 2.02765 2.11600 2.02723 1.98386 2.03757 2.09905 2.03960 2.03363 1.99008 2.03690 2.10647 2.03271 1.99006 2.03363 2.10646 2.03691 2.03271 2.02723 1.98386 2.03757 2.09906 2.03959 1.96348 1.90839 1.90662 1.90662 1.90833 1.86796 1.98774 1.92080 1.90903 1.89505 1.88446 1.86232 1.98770 1.92078 1.90905 1.89503 1.88449 1.86233 2.18827 2.18161 1.91330 2.18828 2.18162 1.91329 1.98105 1.88688 1.87273 1.92239 1.90835 1.88983 1.98100 1.88687 1.87276 1.92240 1.90837 1.88983 0.05897 2.50046 -0.04235 -2.48839 0.34319 -2.79861 -0.79349 2.34790 -2.48844 -0.04242 0.05893 2.50041 -0.79323 2.34824 0.34343 -2.79827 -0.00778 3.13402 -3.09541 0.04638 -1.54506 2.60001 0.56525 1.53990 -0.59822 -2.63298 -0.00805 3.13366 -3.09541 0.04630 -1.54475 2.60034 0.56557 1.53991 -0.59818 -2.63295 0.00374 2.64778 -2.64265 0.00140 2.64779 0.00140 0.00373 -2.64265 -3.10816 1.04255 -0.99808 1.05336 -1.07912 -3.11975 -0.98555 -3.11804 1.12452 -3.10837 1.04239 -0.99826 -0.98569 -3.11812 1.12441 1.05319 -1.07924 -3.11989 -1.09492 1.02344 3.09811 1.05168 -3.11314 -1.03847 3.06453 -1.10029 0.97438 -1.09483 1.02349 3.09818 1.05172 -3.11315 -1.03845 3.06459 -1.10028 0.97442 0.00015 0.00015 -0.00003 0.00012 0.00001 0.00012 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00013 0.00000 0.00005 0.00002 0.00003 0.00013 0.00003 0.00002 0.00000 0.00005 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00006 0.00004 0.00004 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00002 0.00006 -0.00005 -0.00002 0.00005 0.00000 0.00007 -0.00005 -0.00002 0.00000 0.00005 -0.00005 0.00007 -0.00002 0.00004 -0.00002 0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00008 -0.00001 0.00002 0.00003 0.00002 -0.00007 -0.00008 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00029 -0.00029 -0.00035 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-0.00393 -0.00050 -0.00019 0.00097 0.00135 -0.00404 -0.00392 -0.00376 -0.00364 0.00018 -0.00006 0.00117 0.00094 0.00045 0.00030 0.00043 -0.00060 -0.00075 -0.00062 0.00013 0.00001 0.00109 0.00098 0.00047 0.00032 0.00044 -0.00056 -0.00071 -0.00058 -0.00059 -0.00047 0.00030 0.00041 -0.00048 0.00040 -0.00059 0.00029 0.00028 0.00026 0.00022 0.00033 0.00032 0.00028 0.00018 0.00016 0.00012 0.00029 0.00027 0.00023 0.00019 0.00017 0.00013 0.00034 0.00033 0.00029 0.00038 0.00065 0.00031 0.00031 0.00059 0.00024 0.00042 0.00070 0.00036 0.00036 0.00064 0.00029 0.00030 0.00058 0.00023 0.00041 0.00069 0.00034 2.39354 2.39354 2.87739 2.89777 2.78536 2.89776 2.87742 2.78537 2.59329 2.78230 1.92944 2.59329 2.78231 1.92944 2.84972 2.07051 2.06657 2.07145 2.06669 2.84971 2.06669 2.07145 2.07051 2.06657 2.91916 2.91914 2.09804 2.09804 2.92400 2.09211 2.09574 2.92403 2.09210 2.09574 2.09158 2.08683 2.09158 2.08683 1.98500 1.97941 1.97944 1.98497 2.13815 2.02756 2.11614 2.13816 2.02755 2.11612 2.02806 1.98357 2.03852 2.09788 2.03942 2.03408 1.98974 2.03772 2.10558 2.03282 1.98972 2.03408 2.10557 2.03773 2.03282 2.02807 1.98357 2.03852 2.09789 2.03941 1.96325 1.90839 1.90669 1.90669 1.90833 1.86805 1.98775 1.92071 1.90900 1.89510 1.88443 1.86241 1.98772 1.92070 1.90902 1.89509 1.88446 1.86242 2.18846 2.18146 1.91327 2.18846 2.18146 1.91326 1.98116 1.88706 1.87278 1.92234 1.90824 1.88963 1.98112 1.88704 1.87281 1.92236 1.90826 1.88963 0.05995 2.50181 -0.04253 -2.48888 0.33931 -2.80225 -0.79765 2.34397 -2.48894 -0.04261 0.05990 2.50176 -0.79727 2.34432 0.33967 -2.80192 -0.00760 3.13396 -3.09424 0.04732 -1.54460 2.60031 0.56568 1.53930 -0.59897 -2.63361 -0.00793 3.13366 -3.09431 0.04728 -1.54429 2.60066 0.56601 1.53935 -0.59889 -2.63353 0.00315 2.64730 -2.64235 0.00181 2.64731 0.00181 0.00315 -2.64235 -3.10788 1.04281 -0.99786 1.05369 -1.07880 -3.11947 -0.98538 -3.11787 1.12465 -3.10808 1.04266 -0.99803 -0.98551 -3.11795 1.12454 1.05353 -1.07891 -3.11960 -1.09455 1.02410 3.09842 1.05199 -3.11255 -1.03822 3.06495 -1.09959 0.97473 -1.09447 1.02413 3.09847 1.05202 -3.11257 -1.03822 3.06500 -1.09959 0.97476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000034 0.009088 0.002615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256860e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 16 16 17 17 14 15 7 8 14 9 10 15 14 16 36 15 17 37 8 18 19 20 21 10 22 23 24 25 12 13 26 27 16 28 29 17 30 31 32 33 34 35 1.2667 1.2667 1.5229 1.5333 1.4741 1.5332 1.5229 1.4741 1.3722 1.4724 1.021 1.3722 1.4724 1.021 1.5078 1.0957 1.0935 1.0962 1.0936 1.5078 1.0936 1.0962 1.0957 1.0935 1.5447 1.5447 1.1102 1.1102 1.5473 1.1071 1.109 1.5473 1.1071 1.109 1.1067 1.1043 1.1068 1.1043 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 14 14 16 15 15 17 3 3 8 8 18 3 3 7 7 20 4 4 10 10 22 4 4 9 9 24 12 12 12 13 13 26 11 11 11 16 16 28 11 11 11 17 17 30 1 1 3 2 2 4 5 5 5 12 12 32 6 6 6 13 13 34 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 14 15 15 16 36 36 17 37 37 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 13 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 3 5 5 4 6 6 12 32 33 32 33 33 13 34 35 34 35 35 113.7113 113.4124 113.4138 113.7096 122.5112 116.1764 121.2386 122.5121 116.1755 121.2378 116.1517 113.6667 116.7441 120.2668 116.8607 116.5185 114.0231 116.7059 120.6918 116.4658 114.0223 116.5184 120.6913 116.7066 116.4659 116.1518 113.667 116.7442 120.2673 116.8602 112.4994 109.3426 109.2411 109.2411 109.3394 107.0261 113.889 110.0536 109.3792 108.5781 107.9718 106.703 113.8869 110.0528 109.3807 108.5772 107.9735 106.7039 125.3788 124.9971 109.624 125.3789 124.9976 109.6235 113.5055 108.1105 107.2995 110.1448 109.3402 108.2794 113.5028 108.1095 107.3011 110.1456 109.3415 108.2795 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 14 14 7 7 8 8 15 15 15 15 9 9 10 10 16 16 36 36 14 14 14 36 36 36 17 17 37 37 15 15 15 37 37 37 18 18 19 19 22 22 23 23 13 13 13 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 11 11 11 30 30 30 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 8 8 14 14 14 14 9 9 10 10 15 15 15 15 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 19 20 21 1 5 1 5 22 23 24 25 2 6 2 6 1 3 1 3 12 32 33 12 32 33 2 4 2 4 13 34 35 13 34 35 20 21 20 21 24 25 24 25 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 3.379 143.2657 -2.4264 -142.5743 19.6631 -160.3484 -45.4636 134.5249 -142.5772 -2.4303 3.3764 143.2628 -45.4489 134.5444 19.6774 -160.3293 -0.4456 179.5658 -177.3539 2.6575 -88.5252 148.9697 32.3864 88.2296 -34.2756 -150.8589 -0.4613 179.5453 -177.3538 2.6528 -88.5078 148.9885 32.4048 88.2303 -34.2734 -150.8571 0.2141 151.7065 -151.4124 0.08 151.7069 0.0804 0.214 -151.4125 -178.0843 59.7335 -57.1858 60.3531 -61.829 -178.7484 -56.4681 -178.6503 64.4304 -178.0965 59.7246 -57.1962 -56.4761 -178.6551 64.4241 60.3433 -61.8356 -178.7564 -62.7344 58.639 177.5089 60.2569 -178.3697 -59.4998 175.5844 -63.0423 55.8277 -62.7291 58.6417 177.5129 60.259 -178.3702 -59.4989 175.5879 -63.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1432999999999 AuxInfo=1/0/N:11,12,13,16,17,7,8,9,10,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37O1O1NNNNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s1s3s5;s2s4s6;s5s12;s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.100767 0.000000 2.331989 9.339397 0.000000 9.339665 2.332058 9.161722 0.000000 2.322584 7.549557 2.296333 7.368862 0.000000 7.549707 2.322490 7.368745 2.296291 5.772955 0.000000 2.929782 10.200990 1.433450 10.187452 3.599314 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7.627690 2.326929 5.994748 0.000000 2.872337 10.533381 1.522888 10.657285 3.673989 8.674564 0.000000 2.990285 11.044254 1.533254 10.926057 3.560006 9.145664 1.507817 0.000000 11.043917 2.990226 10.926365 1.533249 9.145076 3.560135 12.091987 12.403690 0.000000 10.532168 2.872352 10.656655 1.522900 8.673228 3.673925 11.890786 12.090930 1.507814 0.000000 4.654316 4.654006 4.962943 4.962397 3.112690 3.112560 6.033903 6.425857 6.425425 6.032966 0.000000 3.573656 5.723811 4.559729 6.195957 2.525783 4.544130 5.582482 5.853109 7.671797 7.066207 1.544674 0.000000 5.724282 3.573499 6.196754 4.559459 4.544310 2.525761 7.067571 7.672564 5.852961 5.581929 1.544666 2.568684 0.000000 1.266685 8.762257 1.474087 8.856612 1.372227 7.067334 2.509496 2.513945 10.359589 9.931685 4.113069 3.355632 5.362738 0.000000 8.762197 1.266684 8.857028 1.474090 7.067004 1.372226 9.932767 10.359812 2.513964 2.509484 4.112726 5.362245 3.355465 8.184545 0.000000 2.897305 6.947244 3.739809 6.991315 1.472438 5.544545 4.968034 4.864256 8.517300 7.852884 2.591521 1.547306 3.962900 2.494593 6.409908 0.000000 6.947860 2.897336 6.992355 3.739816 5.544794 1.472446 7.854610 8.518344 4.864489 4.967943 2.591493 3.962897 1.547318 6.410547 2.494609 5.182652 0.000000 2.494524 10.551666 2.233968 10.909295 3.928048 8.862707 1.095692 2.227324 12.345494 12.092787 6.099479 5.471038 7.003693 2.625130 10.071827 5.008821 7.921274 0.000000 3.881898 10.782036 2.202687 10.866920 4.385168 8.834957 1.093489 2.265236 12.247509 12.178435 6.451729 6.229193 7.394807 3.393693 10.146278 5.738872 7.996552 1.865191 0.000000 2.716412 11.386087 2.247944 11.343953 3.753921 9.617381 2.227257 1.096162 12.850188 12.420224 6.732328 5.923588 7.990535 2.635226 10.763152 4.840928 8.987385 2.493518 3.160002 0.000000 4.031912 11.633620 2.216315 11.319145 4.217451 9.622942 2.269971 1.093595 12.775567 12.513919 7.076516 6.644202 8.374466 3.398341 10.860566 5.580294 9.098468 3.164042 2.617162 1.861721 0.000000 11.633380 4.031850 11.319566 2.216300 9.622448 4.217615 12.515092 12.775665 1.093595 2.269962 7.076177 8.373788 6.644139 10.860442 3.398361 9.097504 5.580592 12.851993 12.618262 13.272670 13.062346 0.000000 11.386121 2.716317 11.344687 2.247938 9.617089 3.754117 12.421802 12.850694 1.096162 2.227260 6.732072 7.989974 5.923581 10.763294 2.635253 8.986584 4.841300 12.612623 12.546027 13.307655 13.273094 1.861722 0.000000 10.550280 2.494557 10.908530 2.233980 8.861229 3.927943 12.092660 12.344310 2.227321 1.095692 6.098416 7.002161 5.470356 10.070593 2.625107 7.919389 5.008657 12.197355 12.430662 12.610905 12.850704 3.164037 2.493525 0.000000 10.780320 3.881929 10.865751 2.202702 8.833201 4.385054 12.177821 12.245803 2.265238 1.093489 6.450586 7.393158 6.228507 10.144707 3.393677 7.994444 5.738683 12.430167 12.503602 12.543768 12.616419 2.617158 3.160008 1.865187 0.000000 4.419420 5.312841 4.250680 5.448646 2.794558 3.437611 5.284211 5.769108 6.879278 6.681068 1.110199 2.180496 2.179174 3.683010 4.652655 2.842393 2.810531 5.467497 5.573214 6.228650 6.352052 7.421431 7.184257 6.864302 7.101977 0.000000 5.313004 4.418935 5.448995 4.249883 3.437655 2.794249 6.681753 6.879412 5.768359 5.283032 1.110199 2.179180 2.180447 4.652846 3.682460 2.810508 2.842226 6.865108 7.102889 7.184187 7.421452 6.351378 6.228052 5.466236 5.571855 1.785183 0.000000 3.103347 6.226670 4.371465 6.982509 2.775790 5.127563 5.127448 5.614414 8.410858 7.890471 2.187313 1.107057 2.819433 3.154266 5.993872 2.170534 4.255053 4.836822 5.774640 5.663767 6.511386 9.149556 8.619793 7.759975 8.308402 2.530507 3.099097 0.000000 4.300223 5.455074 5.566159 6.082055 3.451153 4.703111 6.574902 6.775798 7.515194 6.736011 2.180064 1.108981 2.789573 4.270067 5.255921 2.163999 4.250395 6.386399 7.275529 6.727967 7.586192 8.295018 7.820547 6.538614 7.040052 3.095655 2.537357 1.777956 0.000000 6.226931 3.103067 6.983084 4.371093 5.127599 2.775758 7.891580 8.411335 5.614025 5.126732 2.187294 2.819347 1.107054 5.994166 3.154016 4.254920 2.170531 7.761256 8.309814 8.620034 9.149938 6.511073 5.663459 4.835947 5.773837 3.099082 2.530481 3.174536 2.584245 0.000000 5.455770 4.300165 6.083040 5.565980 4.703408 3.451156 6.737636 7.516276 6.775802 6.574460 2.180074 2.789674 1.108977 5.256597 4.269985 4.250527 2.164030 6.540448 7.041922 7.821478 8.296014 7.586285 6.728149 6.385830 7.274926 2.537328 3.095631 2.584450 3.098214 1.777960 0.000000 3.872166 6.802030 4.384662 6.521098 2.099072 5.392260 5.753706 5.464447 8.048200 7.303276 2.840743 2.190567 4.265037 3.324849 6.157552 1.106750 5.331040 5.928701 6.481554 5.461010 6.029332 8.563123 8.629528 7.450340 7.313963 3.195361 2.606979 3.092623 2.520795 4.448234 4.796329 0.000000 2.567760 7.714888 4.017129 7.895390 2.086730 6.507800 5.089815 4.874084 9.409972 8.645764 3.530573 2.178355 4.743502 2.614043 7.286970 1.104251 6.087243 4.972748 5.997894 4.604741 5.675897 10.032095 9.863561 8.626290 8.759132 3.848356 3.804541 2.492067 2.459579 4.897017 4.898665 1.791902 0.000000 6.802853 3.872256 6.522388 4.384740 5.392659 2.099067 7.305295 8.049574 5.464878 5.753721 2.840743 4.265115 2.190589 6.158392 3.324913 5.331170 1.106751 7.452495 7.316373 8.630679 8.564435 6.029857 5.461633 5.928643 6.481436 2.607030 3.195204 4.448445 4.796283 3.092630 2.520836 5.551008 6.292170 0.000000 7.715615 2.567931 7.896553 4.017285 6.508091 2.086757 8.647708 9.411201 4.874480 5.089968 3.530565 4.743533 2.178382 7.287699 2.614175 6.087268 1.104251 8.628425 8.761489 9.864545 10.033247 5.676326 4.605279 4.972863 5.997967 3.804573 3.848205 4.897213 4.898542 2.492076 2.459650 6.292040 6.914677 1.791903 0.000000 3.211518 7.672747 2.365883 7.311047 1.021007 5.733314 3.833004 3.676846 8.807517 8.443765 3.204332 3.091656 4.678000 2.039993 6.874785 2.183995 5.423735 4.326843 4.346460 4.099985 4.104913 9.184797 9.329853 8.752525 8.572622 2.663926 3.344433 3.476857 4.050004 5.364025 4.960217 2.419616 2.985247 5.147331 6.455084 0.000000 7.672928 3.211512 7.311624 2.365856 5.733245 1.021007 8.444903 8.807931 3.676984 3.832907 3.204178 4.677785 3.091624 6.875008 2.039983 5.423444 2.183993 8.753780 8.574167 9.329974 9.185116 4.105105 4.100192 4.326706 4.346297 3.344360 2.663590 5.363932 4.959924 3.476830 4.049980 5.146906 6.454761 2.419587 2.985260 5.319301 0.000000 1.2086869 0.1169370 0.1168480 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= 200 200 200 201 201 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 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= 10153 NPrTT= 51138 LenC2= 8222 LenP2D= 26022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.78D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -799.088538800622 -799.000046707887 0.088492092735 -799.335176128300 -0.335129420413 -799.293915519208 0.041260609092 -799.444544997290 -0.150629478083 -799.488782329650 -0.044237332360 -799.489134252117 -0.000351922467 -799.489175264696 -0.000041012579 -799.489218630044 -0.000043365349 -799.489218354187 0.000000275857 -799.489219112712 -0.000000758525 -799.489219114368 -0.000000001656 -799.489219141376 -0.000000027008 -799.489219143310 -0.000000001934 -799.489219143358 -0.000000000048 -799.489219143385 -0.000000000027 -799.489219143 16 7.971986866742e+02 -4.205611356419e+03 1.438991846434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43685913e-04 1.55680745e+00 -1.76363457e-03 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 8 8 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 1 1 1 1 1 1 -0.020112794 -0.049053192 -0.008246341 0.020089581 -0.048967741 0.008342842 0.056801393 0.033333819 -0.003951746 -0.056875766 0.033305626 0.003905428 -0.018365436 0.003642263 0.005860117 0.018282148 0.003662940 -0.005891875 -0.008642096 -0.014603834 0.034814006 -0.030477563 0.014977867 -0.021479121 0.030588191 0.014937107 0.021488484 0.008644756 -0.014580467 -0.034788987 0.000020750 -0.007668128 0.000037940 0.003084397 0.001586074 0.001936660 -0.003030822 0.001691087 -0.001991974 0.041081996 0.023281352 -0.011882147 -0.040979678 0.023222707 0.011802149 -0.000376094 -0.006185127 -0.005541594 0.000370788 -0.006320920 0.005650642 -0.008243609 -0.009293304 0.003595818 -0.001541378 0.003378313 0.011068646 -0.011831181 -0.005655403 -0.003400251 -0.007475083 0.009538470 -0.002178422 0.007470224 0.009599794 0.002150436 0.011780624 -0.005614812 0.003361626 0.008258988 -0.009378847 -0.003583257 0.001550023 0.003341474 -0.011062861 -0.005088195 0.004899073 0.004749098 0.005101815 0.004890637 -0.004760874 -0.004566251 -0.004004123 0.002485078 0.004054647 -0.005147944 -0.004209069 0.004568376 -0.004023926 -0.002486040 -0.004060168 -0.005147635 0.004249577 0.005640995 0.002268972 -0.006227538 -0.004648295 -0.003259841 -0.003021874 -0.005654783 0.002308386 0.006243927 0.004589281 -0.003187477 0.002966662 -0.003973420 0.004120865 0.004651166 0.003963640 0.004105896 -0.004656333 0.056875766 0.015994308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.523247045222 -799.523266157571 -0.000019112348 -799.523265545394 0.000000612177 -799.523266524165 -0.000000978771 -799.523266530460 -0.000000006295 -799.523266537325 -0.000000006865 -799.523266538400 -0.000000001075 -799.523266538449 -0.000000000049 -799.523266538431 0.000000000018 -799.523266538 9 7.957282521203e+02 -4.157162003984e+03 1.415831222142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13252 0.85920 0.97227 0.85271 1.20753 1.05048 1.12323 0.40699 0.25676 0.41133 1.13252 0.85920 0.97227 0.85271 1.20742 1.05034 1.12347 0.40697 0.25683 0.41128 1.15987 0.83021 0.87623 0.85652 0.90053 1.06142 0.92976 0.13004 0.31411 0.18909 1.15987 0.83021 0.87623 0.85653 0.90058 1.06134 0.92978 0.13014 0.31411 0.18899 1.15916 0.83118 0.82761 0.68851 1.00024 1.00810 1.10488 0.18098 0.19380 0.34530 1.15916 0.83118 0.82761 0.68851 1.00030 1.00830 1.10462 0.18111 0.19416 0.34481 1.17432 0.81428 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5.4932 0.0070 0.0208 112.4406 -0.1382 -0.0178 -3.0416 -0.0136 12.0273 -9972.2014 -662.1065 -651.3506 0.0157 -140.1097 0.2118 0.0845 32.7858 0.0673 -1951.4561 -1777.0357 -216.3899 0.1604 9.8658 0.0680 0 -799.5232665 3.728E-9 5.88E-5 -2.9783126,-2.4571163,5.4354289,-0.0054533,-4.3402968,0.0072848 C01 [X(C11H20N4O2)] -0.0000706 1.3994588 -0.00161 @ -0.000010915 -0.000156872 -0.000002163 0.000011958 -0.000156451 0.000004157 0.000079890 -0.000089697 0.000149509 -0.000080059 -0.000086585 -0.000146115 0.000018788 -0.000008672 -0.000102931 -0.000018926 -0.000009090 0.000102888 0.000100258 -0.000085968 -0.000037046 -0.000102352 0.000051357 -0.000165762 0.000102668 0.000050523 0.000165338 -0.000099091 -0.000086447 0.000036455 -0.000000137 0.000008400 -0.000000053 0.000001476 -0.000010512 0.000006904 -0.000001302 -0.000011158 -0.000007709 0.000033875 0.000190327 0.000019728 -0.000036357 0.000187146 -0.000023882 -0.000029662 0.000016773 0.000044593 0.000030202 0.000016056 -0.000044115 -0.000014881 0.000003301 0.000075954 -0.000027618 0.000041895 0.000039251 -0.000035709 0.000018968 -0.000028901 -0.000013030 0.000032192 0.000026663 0.000013209 0.000032042 -0.000026146 0.000035456 0.000018591 0.000028756 0.000014907 0.000003068 -0.000075940 0.000027471 0.000042403 -0.000038840 -0.000018188 0.000016374 0.000016272 0.000018193 0.000016601 -0.000016284 -0.000013871 -0.000010212 0.000014813 0.000009966 -0.000010796 -0.000022864 0.000013693 -0.000010483 -0.000015474 -0.000009972 -0.000011189 0.000022338 0.000018315 0.000007107 -0.000030287 -0.000016019 -0.000017847 -0.000008956 -0.000018416 0.000006421 0.000030180 0.000015607 -0.000018233 0.000008611 -0.000013812 0.000010386 0.000038676 0.000014384 0.000010280 -0.000037618 220.1432999999999 AuxInfo=1/0/N:11,12,13,16,17,7,8,9,10,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37O1O1NNNNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s1s3s5;s2s4s6;s5s12;s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000145759 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:11,12,13,16,17,7,8,9,10,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37O1O1NNNNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s1s3s5;s2s4s6;s5s12;s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4468.inp" -scrdir="/scratch/" chk=000145759-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 000145759 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 16 16 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 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000193 0.000061 0.104708 0.027961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.0792580709 210 488 210 65 65 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 0 220.1432999999999 AuxInfo=1/0/N:11,12,13,16,17,7,8,9,10,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37O1O1NNNNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s1s3s5;s2s4s6;s5s12;s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.188114 0.000000 2.437123 9.545866 0.000000 9.545369 2.437126 9.459722 0.000000 2.341220 7.727760 2.326936 7.626979 0.000000 7.728049 2.341223 7.627689 2.326929 5.994748 0.000000 2.872336 10.533381 1.522888 10.657285 3.673989 8.674564 0.000000 2.990284 11.044254 1.533255 10.926058 3.560006 9.145664 1.507818 0.000000 11.043917 2.990226 10.926365 1.533249 9.145077 3.560136 12.091987 12.403691 0.000000 10.532168 2.872352 10.656655 1.522899 8.673228 3.673925 11.890786 12.090930 1.507814 0.000000 4.654315 4.654007 4.962942 4.962398 3.112689 3.112560 6.033903 6.425857 6.425426 6.032967 0.000000 3.573656 5.723811 4.559729 6.195956 2.525784 4.544130 5.582482 5.853109 7.671797 7.066207 1.544674 0.000000 5.724282 3.573499 6.196754 4.559458 4.544311 2.525760 7.067571 7.672564 5.852962 5.581929 1.544666 2.568684 0.000000 1.266684 8.762256 1.474087 8.856612 1.372228 7.067333 2.509496 2.513946 10.359589 9.931685 4.113069 3.355632 5.362738 0.000000 8.762197 1.266684 8.857028 1.474090 7.067004 1.372226 9.932767 10.359813 2.513964 2.509484 4.112727 5.362245 3.355465 8.184545 0.000000 2.897305 6.947245 3.739809 6.991315 1.472438 5.544545 4.968034 4.864255 8.517301 7.852884 2.591521 1.547306 3.962900 2.494592 6.409909 0.000000 6.947859 2.897336 6.992355 3.739817 5.544794 1.472445 7.854609 8.518344 4.864489 4.967943 2.591494 3.962898 1.547319 6.410546 2.494610 5.182653 0.000000 2.494523 10.551666 2.233968 10.909294 3.928049 8.862707 1.095692 2.227323 12.345495 12.092787 6.099478 5.471038 7.003693 2.625129 10.071827 5.008820 7.921274 0.000000 3.881898 10.782036 2.202687 10.866921 4.385169 8.834957 1.093489 2.265236 12.247510 12.178435 6.451729 6.229194 7.394808 3.393694 10.146279 5.738872 7.996552 1.865192 0.000000 2.716413 11.386088 2.247945 11.343953 3.753922 9.617381 2.227257 1.096162 12.850189 12.420225 6.732328 5.923588 7.990536 2.635227 10.763153 4.840928 8.987385 2.493518 3.160002 0.000000 4.031912 11.633620 2.216315 11.319146 4.217451 9.622942 2.269972 1.093595 12.775568 12.513920 7.076516 6.644202 8.374466 3.398341 10.860566 5.580294 9.098469 3.164043 2.617162 1.861721 0.000000 11.633380 4.031849 11.319565 2.216301 9.622448 4.217615 12.515092 12.775665 1.093594 2.269962 7.076177 8.373788 6.644139 10.860442 3.398361 9.097505 5.580592 12.851993 12.618262 13.272671 13.062347 0.000000 11.386120 2.716316 11.344686 2.247938 9.617089 3.754117 12.421802 12.850695 1.096161 2.227259 6.732073 7.989973 5.923581 10.763293 2.635253 8.986585 4.841300 12.612623 12.546027 13.307655 13.273095 1.861722 0.000000 10.550279 2.494557 10.908529 2.233980 8.861229 3.927943 12.092660 12.344310 2.227321 1.095692 6.098416 7.002160 5.470356 10.070593 2.625107 7.919389 5.008657 12.197355 12.430662 12.610905 12.850704 3.164037 2.493525 0.000000 10.780320 3.881929 10.865751 2.202701 8.833201 4.385054 12.177821 12.245804 2.265238 1.093489 6.450586 7.393158 6.228507 10.144707 3.393677 7.994445 5.738683 12.430167 12.503602 12.543769 12.616419 2.617158 3.160008 1.865187 0.000000 4.419420 5.312841 4.250680 5.448646 2.794558 3.437611 5.284211 5.769108 6.879278 6.681068 1.110199 2.180496 2.179174 3.683009 4.652655 2.842393 2.810531 5.467496 5.573215 6.228650 6.352052 7.421431 7.184258 6.864302 7.101977 0.000000 5.313003 4.418936 5.448995 4.249884 3.437654 2.794249 6.681752 6.879412 5.768360 5.283033 1.110199 2.179180 2.180447 4.652845 3.682461 2.810508 2.842227 6.865108 7.102889 7.184187 7.421452 6.351379 6.228052 5.466236 5.571856 1.785183 0.000000 3.103348 6.226670 4.371465 6.982508 2.775790 5.127563 5.127448 5.614414 8.410858 7.890470 2.187312 1.107057 2.819433 3.154266 5.993872 2.170534 4.255052 4.836822 5.774640 5.663768 6.511387 9.149555 8.619793 7.759974 8.308402 2.530507 3.099096 0.000000 4.300222 5.455074 5.566159 6.082054 3.451152 4.703111 6.574901 6.775798 7.515195 6.736011 2.180064 1.108980 2.789573 4.270067 5.255922 2.163999 4.250395 6.386399 7.275530 6.727967 7.586192 8.295018 7.820546 6.538614 7.040053 3.095655 2.537357 1.777955 0.000000 6.226930 3.103067 6.983084 4.371094 5.127599 2.775758 7.891579 8.411335 5.614026 5.126733 2.187294 2.819347 1.107054 5.994166 3.154016 4.254920 2.170532 7.761255 8.309814 8.620034 9.149938 6.511073 5.663460 4.835947 5.773838 3.099082 2.530482 3.174536 2.584246 0.000000 5.455769 4.300166 6.083039 5.565981 4.703408 3.451156 6.737636 7.516275 6.775803 6.574461 2.180074 2.789674 1.108978 5.256596 4.269986 4.250527 2.164030 6.540448 7.041922 7.821478 8.296014 7.586286 6.728150 6.385830 7.274927 2.537329 3.095631 2.584449 3.098215 1.777960 0.000000 3.872166 6.802030 4.384662 6.521097 2.099072 5.392260 5.753706 5.464448 8.048200 7.303276 2.840742 2.190567 4.265037 3.324849 6.157552 1.106751 5.331040 5.928701 6.481554 5.461011 6.029332 8.563123 8.629528 7.450339 7.313963 3.195361 2.606978 3.092623 2.520794 4.448234 4.796330 0.000000 2.567760 7.714888 4.017129 7.895390 2.086730 6.507800 5.089815 4.874084 9.409973 8.645764 3.530573 2.178355 4.743502 2.614043 7.286971 1.104251 6.087243 4.972747 5.997894 4.604742 5.675897 10.032096 9.863560 8.626290 8.759132 3.848356 3.804541 2.492067 2.459579 4.897017 4.898665 1.791902 0.000000 6.802852 3.872257 6.522387 4.384741 5.392659 2.099067 7.305295 8.049574 5.464879 5.753721 2.840743 4.265115 2.190590 6.158392 3.324913 5.331171 1.106751 7.452495 7.316373 8.630679 8.564435 6.029857 5.461633 5.928643 6.481437 2.607030 3.195205 4.448445 4.796283 3.092630 2.520837 5.551008 6.292170 0.000000 7.715614 2.567931 7.896553 4.017285 6.508091 2.086758 8.647707 9.411201 4.874481 5.089969 3.530565 4.743533 2.178382 7.287698 2.614176 6.087268 1.104251 8.628425 8.761489 9.864546 10.033247 5.676326 4.605279 4.972863 5.997967 3.804573 3.848206 4.897213 4.898543 2.492076 2.459650 6.292040 6.914677 1.791903 0.000000 3.211518 7.672747 2.365883 7.311047 1.021007 5.733314 3.833004 3.676847 8.807517 8.443765 3.204332 3.091656 4.678000 2.039993 6.874785 2.183995 5.423735 4.326844 4.346461 4.099985 4.104914 9.184797 9.329853 8.752524 8.572622 2.663926 3.344432 3.476858 4.050004 5.364025 4.960217 2.419616 2.985247 5.147331 6.455084 0.000000 7.672927 3.211512 7.311623 2.365856 5.733245 1.021007 8.444903 8.807931 3.676985 3.832907 3.204178 4.677785 3.091624 6.875008 2.039984 5.423444 2.183993 8.753780 8.574167 9.329974 9.185116 4.105106 4.100192 4.326706 4.346297 3.344360 2.663591 5.363932 4.959924 3.476830 4.049980 5.146906 6.454761 2.419586 2.985260 5.319301 0.000000 C11H20N4O2 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 0 220.1432999999999 AuxInfo=1/0/N:11,12,13,16,17,7,8,9,10,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,16.1,17.1/rA:37O1O1NNNNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s1s3s5;s2s4s6;s5s12;s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2086869 0.1169370 0.1168480 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= 10153 NPrTT= 51138 LenC2= 8222 LenP2D= 26022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.78D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 199 199 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -799.141339373094 -798.928368799800 0.212970573294 -799.370265658699 -0.441896858899 -799.390140566866 -0.019874908167 -799.510729297385 -0.120588730519 -799.522350875417 -0.011621578032 -799.523092108106 -0.000741232689 -799.523141394351 -0.000049286245 -799.523144413710 -0.000003019359 -799.523253260242 -0.000108846531 -799.523253390154 -0.000000129912 -799.523253370009 0.000000020145 -799.523253515415 -0.000000145406 -799.523253520555 -0.000000005140 -799.523253520591 -0.000000000036 -799.523253520610 -0.000000000019 -799.523253520611 -0.000000000001 -799.523253521 17 7.957282746344e+02 -4.157162029072e+03 1.415831242846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140894. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 2.07D+02 6.75D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.15D+02 3.21D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 2.54D-01 5.41D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 1.12D-04 1.22D-03. 60 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 1.61D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 8.40D-13 7.76D-08. 1 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 2.43D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.262 -18.392 131.040 0.318 -0.005 130.518 277.551 -30.767 210.712 0.530 0.637 247.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1900.600S 2017-07-21T13:19:06.000+02:00 -18.73698 -18.73698 -14.02877 -14.02876 -14.01398 -14.01398 -10.01873 -10.01873 -9.93702 -9.93701 -9.93479 -9.93479 -9.93031 -9.93031 -9.89893 -9.89774 -9.89772 -0.96066 -0.96066 -0.87453 -0.87453 -0.84945 -0.84892 -0.73123 -0.69651 -0.66009 -0.63061 -0.60205 -0.56026 -0.55917 -0.55683 -0.54202 -0.52737 -0.51185 -0.48229 -0.48184 -0.44993 -0.44467 -0.42590 -0.41726 -0.40732 -0.40325 -0.38364 -0.38041 -0.37787 -0.36609 -0.36294 -0.35424 -0.33877 -0.33577 -0.33223 -0.32420 -0.31072 -0.30855 -0.29922 -0.29639 -0.29011 -0.28522 -0.27968 -0.23666 -0.23662 -0.22126 -0.21606 -0.19719 -0.19715 -0.02550 -0.02466 0.05053 0.05263 0.06572 0.06584 0.07146 0.07246 0.09005 0.09333 0.10090 0.10428 0.10503 0.10745 0.10748 0.12613 0.13123 0.13414 0.13527 0.14749 0.15044 0.15149 0.16496 0.17365 0.17973 0.18531 0.18999 0.20503 0.20909 0.21413 0.21442 0.22178 0.23264 0.23492 0.24027 0.24377 0.25204 0.26137 0.26758 0.26799 0.27250 0.27968 0.28003 0.29459 0.30070 0.30320 0.30728 0.31103 0.32380 0.32646 0.33336 0.33555 0.34616 0.35659 0.35844 0.36663 0.37638 0.38420 0.38933 0.39193 0.41029 0.41498 0.42880 0.43096 0.43859 0.44587 0.46704 0.46988 0.50224 0.50468 0.50692 0.51918 0.53018 0.57329 0.59292 0.59372 0.60634 0.61063 0.62034 0.66004 0.66869 0.71047 0.72469 0.73187 0.74723 0.77110 0.78866 0.79208 0.81121 0.82501 0.84315 0.84832 0.87410 0.87457 0.88915 0.90161 0.91354 0.91534 0.96123 0.96934 0.99454 0.99590 1.02367 1.03105 1.04776 1.05640 1.09042 1.09073 1.10677 1.11209 1.11894 1.12295 1.14442 1.17212 1.18104 1.22553 1.23269 1.24922 1.25503 1.27097 1.29100 1.40868 1.42240 1.42826 1.47705 1.48738 1.69012 1.69170 22.36546 22.37181 22.47649 22.48880 22.49089 22.56018 22.58945 22.58951 22.60894 22.65419 22.67145 31.46577 31.46581 31.52823 31.52901 41.55171 41.55455 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 O O 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 H H H H H H -0.273020 -0.273000 -0.247778 -0.247789 -0.339776 -0.339765 -0.408870 -0.420982 -0.420962 -0.408894 -0.372816 -0.358807 -0.358805 0.207780 0.207752 -0.409908 -0.409977 0.268646 0.242294 0.258334 0.243177 0.243177 0.258342 0.268652 0.242293 0.197167 0.197160 0.229731 0.205093 0.229723 0.205099 0.212881 0.252292 0.212910 0.252320 0.328160 0.328164 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 O O N N N N C C C C C C C C C C C -0.273020 -0.273000 -0.247778 -0.247789 -0.011616 -0.011600 0.102070 0.080529 0.080557 0.102052 0.021511 0.076017 0.076017 0.207780 0.207752 0.055265 0.055253 0.00000 -6.97628658e-05 -2.41992343e-02 -1.39925405e+00 1.98261572e+02 -1.83923630e+01 1.31040157e+02 3.17572343e-01 -4.98436501e-03 1.30517766e+02 -3.9256 -0.0007 0.0004 0.0007 6.2259 10.0488 16.3869 18.9662 23.2526 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 10.1026 18.7989 23.2249 26.4057 30.4869 46.0833 48.1598 102.4292 126.8238 128.7043 149.4665 200.9703 223.3693 243.1776 249.5044 287.7676 290.6451 328.4483 338.3359 411.3653 433.5103 521.2442 522.5595 589.8213 590.8209 618.6510 621.7456 712.3320 712.8748 737.2660 740.0206 756.2406 773.9397 775.1038 801.1383 818.5044 821.6475 859.6009 892.1944 902.7247 916.2518 956.6643 992.6487 995.0772 997.8451 1061.3853 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