Gaussian 09 GINC-KIMIK2106 CBGUSER 000124195 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:11,16,10,9,15,13,7,8,12,14,5,6,1,2,4,3/CRV:9.3,10.3,14.1,15.1/rA:36OO1OO1NNCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s9;s1s2s8;s5s6;s3s4s6;s3;s15;s7;s8;s9;s9;s10;s10;s10;s5;s11;s11;s11;s13;s13;s6;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2919.inp" -scrdir="/scratch/" chk=000124195.chk nprocshared=8 mem=21GB #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 000124195 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 15 15 15 16 16 16 12 31 12 14 15 14 8 13 24 13 14 30 8 9 10 17 12 18 11 19 20 21 22 23 25 26 27 28 29 16 32 33 34 35 36 1.3585 0.9809 1.2248 1.3658 1.4318 1.2269 1.4657 1.4508 1.0199 1.4471 1.3793 1.0151 1.5496 1.547 1.5368 1.0964 1.5224 1.0965 1.523 1.0979 1.0964 1.0938 1.0945 1.0962 1.0948 1.0946 1.0932 1.0957 1.0925 1.5138 1.0957 1.0957 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 8 8 13 13 13 14 8 8 8 9 9 10 5 5 5 7 7 12 7 7 7 11 11 19 7 7 7 21 21 22 9 9 9 25 25 26 1 1 2 5 5 5 6 6 28 3 3 4 3 3 3 16 16 32 15 15 15 34 34 35 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 31 15 13 24 24 14 30 30 9 10 17 10 17 17 7 12 18 12 18 18 11 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 2 8 8 6 28 29 28 29 29 4 6 6 16 32 33 32 33 33 34 35 36 35 36 36 111.8783 115.8074 110.5944 109.5817 108.9993 122.7191 118.5425 118.7378 113.9944 111.2297 109.2161 110.0098 104.5442 107.4386 112.0416 105.6196 108.6527 110.668 111.1785 108.4653 115.1655 108.3989 110.3071 107.6104 109.066 105.849 112.7205 111.8745 109.896 108.4081 106.7082 106.9422 110.0512 110.845 111.7701 108.0283 107.6184 108.3949 122.6551 112.4224 124.9103 108.0229 112.23 114.0814 108.1449 104.9165 109.0309 124.7662 109.8304 125.4034 109.0138 109.4481 109.4575 109.7483 109.7423 109.4164 110.9573 110.6062 110.6032 108.8436 108.8459 106.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 15 15 14 14 14 13 13 13 24 24 24 8 8 8 24 24 24 14 14 14 30 30 30 13 13 30 30 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 5 5 7 7 18 18 7 7 7 19 19 19 20 20 20 3 3 3 32 32 32 33 33 33 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 14 14 15 15 15 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 2 8 4 6 16 32 33 7 12 18 7 12 18 6 28 29 6 28 29 5 28 29 5 28 29 3 4 3 4 5 12 18 5 12 18 5 12 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 34 35 36 34 35 36 34 35 36 -0.5928 -179.3803 -0.0067 179.9599 -179.9965 59.9578 -59.9525 59.0436 179.6127 -64.1889 179.229 -60.202 55.9965 -178.9776 61.8944 -62.7516 60.489 -58.639 176.7151 -178.4237 -56.7358 59.5219 1.8536 123.5415 -120.2008 179.9936 -0.04 -0.2842 179.6822 179.2738 61.6806 -58.9295 54.1931 -63.4001 175.9899 -64.2233 178.1835 57.5735 59.3368 179.9047 -64.6288 -174.9367 -54.3688 61.0977 -59.8509 60.717 176.1835 -56.0971 66.3839 -174.9796 176.6202 -60.8987 57.7378 63.3838 -174.1352 -55.4987 144.5522 -34.2029 -93.9855 87.2594 28.2263 -150.5289 174.5405 55.1012 -65.9404 53.5424 -65.897 173.0614 -60.8427 179.7179 58.6763 179.9958 -59.1058 59.0964 -60.144 60.7544 178.9566 60.1277 -178.9738 -60.7716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8035 LenP2D= 25766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.38D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00102 0.00175 0.00280 0.00297 0.00387 0.00535 0.00583 0.00587 0.00680 0.01161 0.01291 0.01960 0.02119 0.02233 0.03103 0.03455 0.03974 0.04686 0.04754 0.04967 0.05206 0.05385 0.05410 0.05469 0.05492 0.05500 0.05554 0.05604 0.05665 0.05730 0.05814 0.06584 0.06787 0.07021 0.08705 0.10410 0.10990 0.12284 0.12527 0.13301 0.13569 0.14473 0.15596 0.15877 0.15916 0.16001 0.16001 0.16014 0.16029 0.16069 0.16162 0.16424 0.17765 0.18267 0.18916 0.20276 0.20842 0.21206 0.22074 0.22211 0.22883 0.23910 0.25171 0.25814 0.26375 0.26670 0.27961 0.28838 0.29411 0.30288 0.30713 0.31843 0.33769 0.33924 0.34081 0.34135 0.34159 0.34166 0.34193 0.34224 0.34239 0.34261 0.34290 0.34317 0.34388 0.34404 0.34466 0.34540 0.35257 0.36351 0.36966 0.39354 0.42127 0.44214 0.45198 0.47251 0.49176 0.51121 0.51461 0.86183 0.91907 RFO step: Lambda=-6.86545094D-09. 1 2 0.00074894 0.00000031 0.00000025 0.00000017 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 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 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 2.64214 1.88277 2.36595 2.66487 2.81429 2.38150 2.77788 2.75662 1.93659 2.78189 2.60252 1.93001 2.98566 2.93081 2.91769 2.10099 2.88431 2.10119 2.91995 2.09563 2.08940 2.08701 2.09214 2.08838 2.08856 2.09256 2.08896 2.09640 2.09434 2.88373 2.08873 2.08850 2.08886 2.08544 2.08537 1.90201 2.00730 2.08173 1.99700 2.03705 2.13962 2.06394 2.07150 2.00690 1.93570 1.80102 1.95086 1.87251 1.88580 1.94342 1.88236 1.94976 1.96225 1.87303 1.85187 2.00635 1.86713 1.91344 1.90064 1.91034 1.85997 1.93004 1.94058 1.93232 1.89098 1.89185 1.87629 1.93129 1.94431 1.95318 1.87766 1.86756 1.88639 2.12542 1.95974 2.19801 1.93975 1.99985 1.88317 1.84125 1.91992 1.87853 2.16828 1.90780 2.20711 1.85995 1.89680 1.89727 1.96008 1.96207 1.88591 1.91652 1.93539 1.93535 1.89135 1.89188 1.89218 -0.00903 3.13885 0.00021 3.14149 -3.11423 1.05300 -0.99564 1.55512 -2.56740 -0.53886 -2.19495 -0.03428 1.99425 -2.41675 1.78138 -0.31044 1.34686 -0.73819 -2.83001 -2.23242 -0.05505 1.96626 0.77060 2.94797 -1.31390 3.06981 -0.07210 0.06737 -3.07454 -2.85086 1.31771 -0.71206 1.19767 -0.91695 -2.94672 -0.81782 -2.93243 1.32098 1.02626 3.13878 -1.13413 -3.02990 -0.91738 1.09290 -0.96557 1.14695 -3.12596 -0.82451 1.27699 -2.92167 -3.08920 -0.98770 1.09682 1.13760 -3.04409 -0.95956 2.97221 -0.16278 -1.16176 1.98645 0.88067 -2.25432 3.00556 0.91755 -1.19652 0.91145 -1.17656 2.99256 -1.11559 3.07958 0.96552 -3.13831 -1.04860 1.05452 -1.06322 1.02649 3.12961 1.06808 -3.12539 -1.02227 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00002 0.00003 0.00002 0.00000 0.00024 0.00028 0.00022 0.00025 0.00020 0.00024 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00002 -0.00002 -0.00006 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00013 0.00007 0.00012 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00002 0.00000 -0.00005 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00007 -0.00005 0.00003 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 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0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00009 0.00007 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00066 -0.00069 -0.00068 -0.00066 -0.00069 -0.00068 -0.00024 -0.00026 -0.00026 -0.00015 -0.00010 -0.00010 -0.00059 -0.00055 -0.00054 0.00024 0.00020 0.00017 0.00033 0.00029 0.00027 -0.00002 0.00004 -0.00011 -0.00005 0.00000 0.00001 0.00006 0.00001 0.00002 0.00007 -0.00001 0.00000 0.00005 0.00011 0.00012 0.00012 0.00010 0.00010 0.00010 0.00010 0.00011 0.00011 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00008 0.00008 0.00009 0.00003 0.00007 0.00004 0.00008 -0.00001 0.00002 0.00012 0.00012 0.00013 0.00011 0.00011 0.00012 0.00011 0.00011 0.00012 -0.00007 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00007 -0.00007 -0.00007 2.64210 1.88277 2.36597 2.66492 2.81424 2.38150 2.77780 2.75660 1.93657 2.78187 2.60251 1.93001 2.98569 2.93080 2.91770 2.10099 2.88434 2.10122 2.91995 2.09563 2.08939 2.08701 2.09213 2.08838 2.08856 2.09256 2.08896 2.09640 2.09435 2.88374 2.08873 2.08851 2.08886 2.08544 2.08538 1.90202 2.00728 2.08182 1.99709 2.03712 2.13962 2.06394 2.07151 2.00687 1.93570 1.80105 1.95087 1.87250 1.88580 1.94345 1.88235 1.94981 1.96223 1.87300 1.85186 2.00634 1.86714 1.91343 1.90064 1.91034 1.85997 1.93005 1.94058 1.93232 1.89097 1.89185 1.87629 1.93129 1.94431 1.95320 1.87766 1.86756 1.88637 2.12540 1.95978 2.19799 1.93977 1.99983 1.88320 1.84122 1.91993 1.87852 2.16826 1.90780 2.20713 1.85998 1.89682 1.89728 1.96008 1.96204 1.88589 1.91652 1.93539 1.93536 1.89135 1.89188 1.89218 -0.00905 3.13887 0.00020 3.14154 -3.11489 1.05231 -0.99632 1.55446 -2.56808 -0.53954 -2.19519 -0.03454 1.99400 -2.41689 1.78128 -0.31054 1.34628 -0.73873 -2.83055 -2.23219 -0.05485 1.96644 0.77092 2.94826 -1.31364 3.06979 -0.07206 0.06726 -3.07460 -2.85086 1.31772 -0.71200 1.19768 -0.91693 -2.94665 -0.81783 -2.93243 1.32103 1.02637 3.13890 -1.13401 -3.02980 -0.91728 1.09300 -0.96547 1.14705 -3.12585 -0.82446 1.27704 -2.92162 -3.08912 -0.98763 1.09690 1.13768 -3.04401 -0.95948 2.97224 -0.16271 -1.16171 1.98652 0.88065 -2.25429 3.00568 0.91766 -1.19639 0.91157 -1.17645 2.99268 -1.11548 3.07969 0.96563 -3.13837 -1.04866 1.05446 -1.06324 1.02647 3.12960 1.06801 -3.12547 -1.02234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.003402 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820049e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 15 15 15 16 16 16 12 31 12 14 15 14 8 13 24 13 14 30 8 9 10 17 12 18 11 19 20 21 22 23 25 26 27 28 29 16 32 33 34 35 36 1.3982 0.9963 1.252 1.4102 1.4893 1.2602 1.47 1.4587 1.0248 1.4721 1.3772 1.0213 1.5799 1.5509 1.544 1.1118 1.5263 1.1119 1.5452 1.109 1.1057 1.1044 1.1071 1.1051 1.1052 1.1073 1.1054 1.1094 1.1083 1.526 1.1053 1.1052 1.1054 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 8 8 13 13 13 14 8 8 8 9 9 10 5 5 5 7 7 12 7 7 7 11 11 19 7 7 7 21 21 22 9 9 9 25 25 26 1 1 2 5 5 5 6 6 28 3 3 4 3 3 3 16 16 32 15 15 15 34 34 35 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 31 15 13 24 24 14 30 30 9 10 17 10 17 17 7 12 18 12 18 18 11 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 2 8 8 6 28 29 28 29 29 4 6 6 16 32 33 32 33 33 34 35 36 35 36 36 108.9774 115.0099 119.2742 114.4196 116.7147 122.5911 118.2549 118.6882 114.987 110.9075 103.1909 111.776 107.2871 108.0482 111.35 107.8511 111.7129 112.4289 107.3166 106.1046 114.9552 106.9787 109.6321 108.8986 109.4542 106.5684 110.5833 111.1869 110.7138 108.3452 108.3952 107.5033 110.6549 111.401 111.9089 107.5817 107.0033 108.0821 121.7775 112.2849 125.9365 111.1396 114.5832 107.8977 105.4959 110.0035 107.6317 124.2331 109.3091 126.4578 106.5673 108.6787 108.7056 112.3045 112.4185 108.0546 109.8086 110.8897 110.8876 108.3662 108.3969 108.4142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 15 15 14 14 14 13 13 13 24 24 24 8 8 8 24 24 24 14 14 14 30 30 30 13 13 30 30 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 5 5 7 7 18 18 7 7 7 19 19 19 20 20 20 3 3 3 32 32 32 33 33 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 12 12 14 14 15 15 15 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 2 8 4 6 16 32 33 7 12 18 7 12 18 6 28 29 6 28 29 5 28 29 5 28 29 3 4 3 4 5 12 18 5 12 18 5 12 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 34 35 36 34 35 36 34 35 -0.5175 179.8431 0.0118 179.9941 -178.4324 60.3323 -57.0462 89.1019 -147.101 -30.8746 -125.7611 -1.9641 114.2623 -138.4695 102.0657 -17.7869 77.1697 -42.2951 -162.1477 -127.9083 -3.1542 112.6586 44.1519 168.906 -75.2812 175.8873 -4.131 3.8599 -176.1583 -163.3422 75.4992 -40.7983 68.6213 -52.5373 -168.8347 -46.8575 -168.0161 75.6864 58.8005 179.8389 -64.9807 -173.6003 -52.5618 62.6186 -55.3232 65.7152 -179.1044 -47.2408 73.1663 -167.3992 -176.9983 -56.5912 62.8433 65.1796 -174.4133 -54.9788 170.2949 -9.3264 -66.5637 113.815 50.4585 -129.1628 172.2059 52.5715 -68.5553 52.2222 -67.4121 171.461 -63.9188 176.4469 55.32 -179.8118 -60.0802 60.4197 -60.9178 58.8138 179.3137 61.1966 -179.0718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:11,16,10,9,15,13,7,8,12,14,5,6,1,2,4,3/CRV:9.3,10.3,14.1,15.1/rA:36OO1OO1NNCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s9;s1s2s8;s5s6;s3s4s6;s3;s15;s7;s8;s9;s9;s10;s10;s10;s5;s11;s11;s11;s13;s13;s6;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267476 0.000000 8.037119 6.945904 0.000000 7.538804 6.977624 2.298223 0.000000 3.519729 2.740511 4.558495 4.277973 0.000000 5.834500 4.902296 2.246301 2.316995 2.344804 0.000000 3.259980 3.262859 6.370394 5.385034 2.500850 4.217686 0.000000 2.396069 2.439742 5.903967 5.228070 1.465747 3.657845 1.549557 0.000000 3.216068 3.950233 7.873205 6.712296 3.889665 5.716500 1.547048 2.596949 0.000000 4.050421 3.208654 6.374735 5.739575 2.945428 4.404114 1.536805 2.547062 2.526303 0.000000 3.449240 4.848072 8.372969 6.974348 4.504113 6.235539 2.591679 3.145372 1.523017 3.918205 0.000000 1.358515 1.224832 6.909152 6.577483 2.380728 4.721698 2.526701 1.522430 3.081105 3.039956 3.744724 0.000000 4.707313 4.161592 3.626428 2.880469 1.450808 1.447106 2.905490 2.397762 4.343165 3.439388 4.789857 3.697228 0.000000 7.108638 6.270708 1.365792 1.226926 3.664441 1.379265 5.232980 4.862831 6.686941 5.425289 7.104760 6.042789 2.480763 0.000000 9.382911 8.360412 1.431842 2.703426 5.910832 3.567502 7.554496 7.196152 9.020766 7.571753 9.451497 8.282113 4.839731 2.370293 0.000000 10.359113 9.134333 2.398781 4.193194 6.905695 4.634556 8.735099 8.284996 10.244297 8.614684 10.754922 9.215061 6.024978 3.664470 1.513813 0.000000 4.163203 4.231678 5.952765 4.647028 2.783592 3.930005 1.096423 2.172934 2.108893 2.138654 2.767307 3.469961 2.602546 4.712346 7.008000 8.292813 0.000000 2.461549 3.243110 6.175843 5.281040 2.092529 3.982183 2.197954 1.096465 2.860225 3.504330 2.833214 2.139500 2.666240 5.061457 7.397255 8.552950 2.510419 0.000000 4.264993 4.787182 8.294538 7.019981 4.658842 6.246405 2.161252 3.522523 1.097921 2.696573 2.129978 4.059625 4.927198 7.097289 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-5.6154 11.3203 11.9252 -5879.0869 -993.7973 -489.8594 261.9558 -45.3028 44.2445 -50.9819 14.6383 -6.2858 -1289.9586 -1239.8092 -235.9990 -80.8106 -46.7201 30.7812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:11,16,10,9,15,13,7,8,12,14,5,6,1,2,4,3/CRV:9.3,10.3,14.1,15.1/rA:36OO1OO1NNCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s9;s1s2s8;s5s6;s3s4s6;s3;s15;s7;s8;s9;s9;s10;s10;s10;s5;s11;s11;s11;s13;s13;s6;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316478 0.000000 8.211196 6.898730 0.000000 7.533862 6.320592 2.361432 0.000000 3.672311 2.745821 4.544006 4.077508 0.000000 6.046143 5.040118 2.273689 2.355325 2.417426 0.000000 3.061963 3.543724 6.232001 6.234441 2.519558 4.135625 0.000000 2.429605 2.477940 5.889813 5.383884 1.469991 3.674392 1.579943 0.000000 3.090075 4.452240 7.636177 7.521083 3.900333 5.508606 1.550918 2.640396 0.000000 3.588744 3.540325 6.412033 6.818700 3.102119 4.610925 1.543976 2.573155 2.562398 0.000000 3.696243 5.278321 7.953815 7.530925 4.406629 5.780559 2.610564 3.189523 1.545168 3.964166 0.000000 1.398158 1.252007 6.926192 6.323237 2.421998 4.837406 2.581858 1.526314 3.303220 2.992855 4.038155 0.000000 4.836105 4.108064 3.681464 2.928912 1.458742 1.472112 3.366767 2.527038 4.615095 4.193700 4.736896 3.723301 0.000000 7.197587 5.988883 1.410187 1.260238 3.555999 1.377196 5.499881 4.902471 6.861542 5.932978 7.040622 5.946987 2.499569 0.000000 9.525611 8.093483 1.489257 2.765937 5.860222 3.639371 7.693154 7.249417 9.092851 7.873289 9.343581 8.218364 4.934033 2.445869 0.000000 10.543996 9.082235 2.417149 4.258752 6.898383 4.681682 8.481199 8.253769 9.885806 8.465793 10.253327 9.228552 6.098186 3.723287 1.526004 0.000000 4.067583 4.347881 5.529597 5.686399 2.575006 3.505482 1.111796 2.129318 2.160146 2.164165 2.795435 3.462236 2.955657 4.872329 6.997791 7.743990 0.000000 2.578404 3.184191 6.302201 5.476895 2.146292 4.032838 2.185940 1.111900 2.725471 3.503147 2.696642 2.123083 2.676210 5.175558 7.604196 8.712126 2.532962 0.000000 4.056993 5.304448 7.973274 8.140551 4.656677 5.990987 2.153979 3.560334 1.108962 2.705960 2.174247 4.244036 5.310948 7.359629 9.451690 10.101401 2.487640 3.755465 0.000000 2.446681 4.158215 8.395953 8.180855 4.321397 6.240395 2.186344 2.929308 1.105661 2.827147 2.178998 3.048105 5.253511 7.578281 9.842947 10.665578 3.081752 3.057099 1.775266 0.000000 4.069212 3.341182 5.613599 6.156949 2.703051 3.997861 2.191465 2.721328 3.522125 1.104397 4.790239 3.128436 3.810534 5.229407 7.036913 7.596958 2.540115 3.781993 3.741140 3.817459 0.000000 3.128581 3.235564 7.325784 7.599882 3.680603 5.504656 2.201162 2.941283 2.801847 1.107110 4.288964 2.791183 4.949800 6.793488 8.758073 9.376648 3.097187 3.847889 3.010196 2.616063 1.793055 0.000000 4.524107 4.635111 6.742759 7.430991 4.005975 5.120044 2.193669 3.531005 2.843409 1.105123 4.249978 4.069436 4.904279 6.437880 8.214008 8.646166 2.475289 4.351832 2.531516 3.237236 1.792007 1.784081 0.000000 3.795847 2.245032 4.693748 4.150837 1.024797 2.858177 3.276622 2.111081 4.648289 3.535645 5.257046 2.418381 2.126549 3.744128 5.893933 6.945180 3.501508 2.836035 5.423262 4.889569 2.947672 3.913168 4.515785 0.000000 4.324634 6.155694 9.000309 8.598382 5.497681 6.856476 3.554296 4.232152 2.194045 4.745070 1.105218 4.910645 5.834144 8.112424 10.390275 11.268575 3.768992 3.731115 2.470690 2.552140 5.672532 4.947949 4.886821 6.324703 0.000000 4.541374 5.804491 7.370709 7.022398 4.389308 5.300729 2.838406 3.457431 2.205089 4.246911 1.107336 4.613539 4.399905 6.508866 8.730047 9.610276 2.569408 2.943092 2.580995 3.109025 4.945974 4.813078 4.423501 5.346048 1.785236 0.000000 3.234475 4.894241 8.011400 7.272786 4.214575 5.771668 2.965976 2.967381 2.210021 4.396377 1.105430 3.657494 4.533823 6.951293 9.341942 10.381125 3.272720 2.181114 3.106207 2.516288 5.105791 4.619733 4.908416 4.977566 1.777083 1.791096 0.000000 5.230377 4.401402 3.886829 2.424403 2.169118 2.066503 4.298484 3.188627 5.444770 5.169269 5.395477 4.147445 1.109365 2.512720 4.893751 6.231181 3.985510 3.115059 6.237561 5.995216 4.763918 5.821423 5.952164 2.481617 6.471120 5.086262 4.995631 0.000000 4.843592 4.641837 4.284228 3.588787 2.085638 2.124052 3.109795 2.553851 4.099441 4.238507 3.952605 3.970724 1.108277 3.175821 5.550115 6.663198 2.518632 2.378790 4.763021 4.871497 4.117176 5.049313 4.827426 2.982595 5.015541 3.459688 3.812428 1.789912 0.000000 6.152035 5.168972 2.375088 3.238450 2.657593 1.021318 3.887880 3.788445 5.302289 4.109423 5.772078 4.956344 2.152603 2.071273 3.860701 4.602908 3.195329 4.328406 5.620289 6.068482 3.446662 5.078821 4.457914 3.136020 6.814604 5.294448 5.941199 2.985156 2.620820 0.000000 0.996319 2.384638 8.885992 8.179339 4.377203 6.790932 3.945835 3.292104 3.971048 4.217771 4.627014 1.963033 5.612251 7.885431 10.161148 11.177077 4.984752 3.504160 4.859499 3.184104 4.623140 3.556788 5.152243 4.300963 5.159237 5.515119 4.145371 5.928586 5.729769 6.899770 0.000000 9.512634 7.896831 2.119892 2.728630 5.920174 3.966197 7.989747 7.366867 9.436488 8.126970 9.728818 8.169348 5.110758 2.712147 1.105306 2.197884 7.418189 7.746287 9.883834 10.094861 7.228602 8.919101 8.580716 5.771045 10.805905 9.208542 9.628894 4.911788 5.880665 4.305360 10.064720 0.000000 9.881423 8.609905 2.120149 2.684061 6.243538 3.951757 8.053811 7.572594 9.365870 8.420386 9.437705 8.631390 5.119226 2.688241 1.105188 2.199205 7.292908 7.775261 9.751760 10.164251 7.672803 9.337198 8.766472 6.375213 10.459198 8.746940 9.396764 4.954048 5.590658 4.328227 10.564458 1.788947 0.000000 11.528324 10.006077 3.390401 4.896737 7.874303 5.661607 9.548754 9.256387 10.954920 9.547974 11.282672 10.200163 7.034215 4.581584 2.166517 1.105377 8.816151 9.682226 11.190898 11.729536 8.663197 10.442766 9.745505 7.870046 12.301441 10.624971 11.373450 7.055883 7.611626 5.664416 12.141268 2.544845 2.548243 0.000000 10.358806 8.775992 2.669733 4.695403 6.798243 4.791312 8.332934 8.155538 9.787156 8.122778 10.316275 9.018439 6.216003 4.011801 2.178878 1.103567 7.680487 8.741200 9.969475 10.505776 7.186390 8.978579 8.283662 6.753382 11.337985 9.755928 10.477440 6.445367 6.872116 4.559297 10.934868 2.547104 3.113435 1.791214 0.000000 10.702637 9.426749 2.672522 4.671383 7.085514 4.782858 8.398699 8.345907 9.723397 8.420827 10.046236 9.443103 6.226459 3.998292 2.178825 1.103532 7.563777 8.770753 9.842919 10.576851 7.637477 9.398535 8.480451 7.280199 11.012085 9.325325 10.268423 6.480625 6.629137 4.584835 11.400682 3.112534 2.547209 1.791532 1.790258 0.000000 0.9299988 0.1794047 0.1716672 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8015 LenP2D= 25538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.55D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -801.993478913460 -801.933591375474 0.059887537985 -802.297413229371 -0.363821853897 -802.266553335892 0.030859893478 -802.385340763524 -0.118787427632 -802.451222577693 -0.065881814169 -802.452432083498 -0.001209505805 -802.452756227480 -0.000324143982 -802.452762894310 -0.000006666830 -802.452743716598 0.000019177712 -802.452743450445 0.000000266153 -802.452743937837 -0.000000487392 -802.452743988234 -0.000000050397 -802.452744011317 -0.000000023083 -802.452744013812 -0.000000002495 -802.452744013877 -0.000000000065 -802.452744013921 -0.000000000044 -802.452744014 17 7.997252941285e+02 -4.193407238073e+03 1.432830335428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77999700e-01 -3.36079381e-01 5.50450172e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017730056 0.015190537 0.023260509 0.001966498 -0.031556803 -0.022843673 0.000367949 -0.030614482 -0.006351633 0.001513917 0.049256167 0.009950167 0.005620098 0.007149570 -0.010952069 0.017499596 -0.012639011 0.003332001 -0.009046363 0.003749119 -0.009184701 -0.005098691 -0.007846393 -0.001704159 0.000111074 -0.003740257 0.000464885 0.000894658 0.003857650 -0.003913761 -0.000768141 0.000307170 0.003774237 0.013606277 0.018732900 0.003056015 0.018495784 0.003644108 -0.002663568 -0.029368506 -0.029870659 -0.003658274 0.024079564 0.009128177 0.000113558 -0.004084007 -0.008830528 -0.001592404 0.006837871 0.003330301 0.005111814 -0.009092845 0.008717953 0.008234609 0.002020673 0.002663425 -0.006859483 -0.004447418 -0.006102937 -0.001977724 0.004613771 -0.005102680 0.001573517 -0.002512379 -0.006062665 -0.000457551 -0.002059177 0.006233190 -0.003352339 0.001560412 -0.010188988 0.004393310 -0.005863743 0.003622298 0.001232071 0.004790486 0.006013886 0.002621509 -0.000350407 -0.004264201 0.005588162 -0.001217306 0.011535687 0.010635829 -0.012204567 0.005505830 -0.002677688 0.000594112 -0.004244632 -0.004385924 -0.006903572 -0.009884423 -0.003043618 -0.000304011 0.006575588 0.004894079 -0.000744663 0.007884938 -0.001732030 0.005432696 0.003541404 0.000373537 0.001282963 -0.004075379 0.005123759 0.000507452 -0.001615861 -0.006382970 0.049256167 0.010679094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.479929082160 -802.479961458110 -0.000032375950 -802.479961272349 0.000000185762 -802.479961646342 -0.000000373993 -802.479961662460 -0.000000016118 -802.479961676210 -0.000000013750 -802.479961676911 -0.000000000701 -802.479961676923 -0.000000000012 -802.479961676937 -0.000000000015 -802.479961677 9 7.986794526874e+02 -4.155204181081e+03 1.414490300278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 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 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 -18.825335 -18.788239 -18.781451 -18.735364 -14.020225 -13.990146 -10.049657 -10.034621 -9.965193 -9.958196 -9.947574 -9.913898 -9.892942 -9.889783 -9.886451 -9.882882 -1.032019 -0.994466 -0.951372 -0.913863 -0.863692 -0.819089 -0.736201 -0.695851 -0.675757 -0.651302 -0.618068 -0.577348 -0.565476 -0.555752 -0.529256 -0.511638 -0.495151 -0.468918 -0.447164 -0.437891 -0.427911 -0.422058 -0.417954 -0.396518 -0.388236 -0.385789 -0.374499 -0.373179 -0.368899 -0.362743 -0.353320 -0.344647 -0.341237 -0.340524 -0.324917 -0.313492 -0.312761 -0.298232 -0.295863 -0.292966 -0.285641 -0.279574 -0.248210 -0.238539 -0.221843 -0.218829 -0.179724 -0.064608 0.002025 0.024527 0.056198 0.072463 0.074475 0.079026 0.090597 0.097968 0.104157 0.110331 0.112648 0.119026 0.123278 0.136477 0.140897 0.145253 0.156075 0.156986 0.164771 0.165822 0.169331 0.176036 0.184631 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41.452720 41.523012 41.524272 41.541058 29.115881 29.116406 29.116958 29.117948 22.045212 22.048036 15.956673 15.959465 15.960307 15.958130 15.960074 15.959021 15.958151 15.956634 15.957604 15.956528 2.507379 2.409988 2.843000 2.751399 1.911421 1.932253 1.450824 1.531572 1.579795 1.421461 1.727319 1.552102 1.622593 1.465905 1.553525 1.541756 1.424680 1.594165 1.518660 1.270034 1.424715 1.690139 1.590138 1.552968 1.475946 1.372601 1.308697 1.807737 1.403630 1.248543 1.551159 1.515698 1.366614 1.689789 1.153333 1.155662 1.191956 1.618621 2.039946 1.614523 1.491083 1.524680 2.377464 2.261871 2.175616 2.148747 1.834989 2.303766 2.386572 1.579378 1.922991 1.494978 1.474248 1.187489 1.179284 1.274265 1.102187 1.242637 1.187175 1.967610 1.458288 1.182309 1.261556 1.738692 1.426351 1.509639 1.265232 1.085889 1.072007 1.447076 1.401689 1.196618 1.267779 1.070492 1.219194 1.383197 1.552248 1.556657 1.410595 1.517994 1.609370 1.684689 1.450020 1.632500 1.475060 1.494505 1.457404 1.559019 1.452948 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.400473 -0.189645 -0.267829 -0.270053 -0.333526 -0.408866 -0.082259 -0.164094 -0.381569 -0.722812 -0.723440 0.084981 -0.329932 0.267263 -0.226351 -0.684241 0.229236 0.261360 0.204506 0.213415 0.253084 0.233181 0.204606 0.259037 0.218587 0.209593 0.242833 0.222615 0.254431 0.332709 0.379678 0.221404 0.222750 0.214282 0.226819 0.228720 0.00000 -13.99015 -10.04966 -10.03462 -9.96519 -9.95820 -9.94757 -9.91390 -9.89294 -9.88978 -9.88645 -9.88288 -1.03202 -0.99447 -0.95137 -0.91386 -0.86369 -0.81909 -0.73620 -0.69585 -0.67576 -0.65130 -0.61807 -0.57735 -0.56548 -0.55575 -0.52926 -0.51164 -0.49515 -0.46892 -0.44716 -0.43789 -0.42791 -0.42206 -0.41795 -0.39652 -0.38824 -0.38579 -0.37450 -0.37318 -0.36890 -0.36274 -0.35332 -0.34465 -0.34124 -0.34052 -0.32492 -0.31349 -0.31276 -0.29823 -0.29586 -0.29297 -0.28564 -0.27957 -0.24821 -0.23854 -0.22184 -0.21883 -0.17972 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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 -18.82534 -18.78824 -18.78145 -18.73536 -14.02023 -13.99015 -10.04966 -10.03462 -9.96519 -9.95820 -9.94757 -9.91390 -9.89294 -9.88978 -9.88645 -9.88288 -1.03202 -0.99447 -0.95137 -0.91386 -0.86369 -0.81909 -0.73620 -0.69585 -0.67576 -0.65130 -0.61807 -0.57735 -0.56548 -0.55575 -0.52926 -0.51164 -0.49515 -0.46892 -0.44716 -0.43789 -0.42791 -0.42206 -0.41795 -0.39652 -0.38824 -0.38579 -0.37450 -0.37318 -0.36890 -0.36274 -0.35332 -0.34465 -0.34124 -0.34052 -0.32492 -0.31349 -0.31276 -0.29823 -0.29586 -0.29297 -0.28564 -0.27957 -0.24821 -0.23854 -0.22184 -0.21883 -0.17972 -0.06461 0.00202 0.02453 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0.30134 0.37026 0.26472 0.23057 -0.40709 0.33916 0.15265 0.05498 -0.10152 -0.28315 0.13619 0.12743 -0.21733 -0.07783 -0.03830 -0.10839 0.05233 0.01002 -0.04327 -0.05814 0.03741 0.01569 0.00095 -0.48593 0.06574 0.03231 0.12630 -0.64886 0.37081 -0.02826 0.71343 0.20421 0.19146 0.33539 -0.80432 0.43121 -0.42704 0.35495 -0.45972 0.25962 0.21999 -0.30775 1.31488 1.66460 -0.18944 0.60203 0.05967 -0.09882 0.04643 -0.10839 0.07962 0.06969 -0.00291 -0.14780 -0.16592 0.09808 -0.03579 -0.06971 -0.00201 0.00561 -0.00943 -0.00329 -0.04183 -0.00144 0.10517 -0.03082 0.00898 -0.08564 0.02610 0.01408 0.00088 -0.13610 -0.00621 -0.00157 0.00204 -0.01157 0.00033 -0.00042 0.00064 -0.00022 -0.00508 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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 1.13237 0.85935 0.95475 0.88858 1.01863 1.16739 1.25860 0.24143 0.38252 0.50613 1.13254 0.85915 0.97680 0.85420 1.26903 1.07887 1.02699 0.43659 0.21978 0.38110 1.13239 0.85933 0.94909 0.89133 0.98034 1.28719 1.15129 0.18950 0.47976 0.38580 1.13252 0.85921 0.97255 0.85200 1.26916 1.08184 1.03334 0.44138 0.41344 0.24359 1.15915 0.83123 0.81158 0.74744 0.90720 0.95554 1.23692 0.10998 0.13023 0.50334 1.15913 0.83120 0.82530 0.68432 0.94919 1.19422 0.97995 0.07433 0.48427 0.17277 1.17440 0.81406 0.72968 0.55200 0.89121 0.87065 0.82818 0.08213 0.06314 -0.00566 1.17434 0.81405 0.73067 0.61205 0.79429 0.88295 0.92426 -0.00897 0.08445 0.13712 1.17429 0.81425 0.72294 0.62734 0.88389 0.88312 0.89074 0.14586 0.10445 0.11762 1.17423 0.81430 0.72254 0.71271 0.92838 0.89986 0.88311 0.24058 0.18578 0.17197 1.17425 0.81437 0.72419 0.68981 0.91667 0.89084 0.89538 0.23412 0.18397 0.18860 1.17469 0.81384 0.81015 0.26275 0.80502 0.90450 0.70722 0.11017 0.11029 0.18773 1.17433 0.81436 0.73545 0.65350 0.79930 0.90674 0.90759 0.04942 0.16666 0.16941 1.17453 0.81437 0.80183 0.13379 0.84291 0.78235 0.84253 0.05117 0.16374 0.09200 1.17444 0.81424 0.75014 0.59591 0.68226 0.97120 0.91970 0.02561 0.19564 0.08968 1.17422 0.81436 0.72634 0.68062 0.90280 0.93362 0.88223 0.18021 0.23236 0.14805 0.51573 0.28358 0.51155 0.23667 0.51337 0.29332 0.51186 0.25817 0.50760 0.24907 0.51100 0.27679 0.51094 0.27580 0.49064 0.19762 0.51060 0.26786 0.51047 0.28321 0.51242 0.26820 0.50995 0.23396 0.51708 0.26012 0.48777 0.18668 0.47154 0.14480 0.51377 0.26123 0.51345 0.26063 0.50756 0.28275 0.50897 0.26257 0.50902 0.26336 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.409737 -0.235060 -0.306034 -0.299037 -0.392627 -0.354678 0.000203 -0.145211 -0.364496 -0.733465 -0.712214 0.113650 -0.376755 0.300785 -0.218824 -0.674819 0.200688 0.251781 0.193313 0.229975 0.243323 0.212210 0.213256 0.311736 0.221544 0.206328 0.219385 0.256083 0.222796 0.325554 0.383656 0.225000 0.225923 0.209690 0.228458 0.227622 0.00000 -8.24700541e-01 4.90883570e-01 -7.18832035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0962 1.2477 -1.8271 3.0478 -80.5873 -100.3736 -102.9544 0.6959 -8.7401 -0.7727 14.0511 -5.7352 -8.3159 0.6959 -8.7401 -0.7727 28.5000 14.0992 -57.2761 0.0925 -37.4155 -26.8383 -29.5022 -0.5253 -14.2558 6.6690 -5798.3634 -964.4499 -791.0630 235.3513 -185.3959 47.2494 61.4177 -143.4765 49.1564 -1200.2615 -1339.3010 -272.2374 -21.9582 -27.7654 31.4170 0 -802.4799617 7.601E-9 9.279E-6 10.4466528,-4.2639501,-6.1827026,0.5174197,-6.4980666,-0.5744654 C01 [X(C10H20N2O4)] -0.8247005 0.4908836 -0.718832 @ 0.000008454 -0.000007681 0.000006086 0.000003676 -0.000006036 0.000006659 0.000031220 0.000006794 -0.000026484 -0.000000457 0.000007639 -0.000019439 -0.000014846 0.000005650 0.000025098 0.000013362 0.000003887 -0.000007864 -0.000006957 -0.000000414 -0.000008209 0.000025779 -0.000005266 0.000006294 0.000000928 -0.000006075 0.000003009 -0.000005360 -0.000008034 0.000005159 -0.000001169 -0.000005371 -0.000005238 -0.000016798 0.000001891 0.000001585 -0.000001625 0.000003641 -0.000004521 -0.000025175 0.000004835 0.000048830 -0.000013224 0.000001111 -0.000005097 0.000002353 0.000001698 0.000001907 -0.000001904 -0.000003457 -0.000001042 0.000001237 0.000005630 -0.000000831 -0.000002941 -0.000007573 -0.000004203 -0.000002478 -0.000007368 -0.000001385 0.000002768 -0.000007207 -0.000000989 0.000001872 -0.000007261 0.000005707 0.000002511 -0.000008295 -0.000001489 0.000002791 0.000000519 -0.000002870 -0.000004992 -0.000004375 -0.000004739 -0.000002917 -0.000001708 -0.000006067 0.000000933 0.000000679 -0.000001463 0.000000014 0.000003762 -0.000001416 0.000001237 0.000006426 -0.000004352 -0.000002793 0.000001662 -0.000000349 -0.000000513 -0.000003434 0.000006495 0.000001362 0.000009418 0.000004424 0.000003156 0.000011592 -0.000003670 0.000000988 0.000006789 -0.000001390 0.000000600 0.000001905 -0.000001173 -0.000001092 0.000004030 -0.000006971 212.11799999999988 AuxInfo=1/0/N:11,16,10,9,15,13,7,8,12,14,5,6,1,2,4,3/CRV:9.3,10.3,14.1,15.1/rA:36OO1OO1NNCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s9;s1s2s8;s5s6;s3s4s6;s3;s15;s7;s8;s9;s9;s10;s10;s10;s5;s11;s11;s11;s13;s13;s6;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000124195 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:11,16,10,9,15,13,7,8,12,14,5,6,1,2,4,3/CRV:9.3,10.3,14.1,15.1/rA:36OO1OO1NNCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s9;s1s2s8;s5s6;s3s4s6;s3;s15;s7;s8;s9;s9;s10;s10;s10;s5;s11;s11;s11;s13;s13;s6;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12514.inp" -scrdir="/scratch/" chk=000124195-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000124195 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000267 0.000059 0.076749 0.028741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.242527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.5544339985 200 464 200 63 63 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 36 36 36 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 0 212.11799999999988 AuxInfo=1/0/N:11,16,10,9,15,13,7,8,12,14,5,6,1,2,4,3/CRV:9.3,10.3,14.1,15.1/rA:36OO1OO1NNCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s9;s1s2s8;s5s6;s3s4s6;s3;s15;s7;s8;s9;s9;s10;s10;s10;s5;s11;s11;s11;s13;s13;s6;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316478 0.000000 8.211196 6.898730 0.000000 7.533862 6.320592 2.361433 0.000000 3.672310 2.745821 4.544006 4.077508 0.000000 6.046143 5.040118 2.273689 2.355325 2.417426 0.000000 3.061962 3.543724 6.232001 6.234441 2.519558 4.135625 0.000000 2.429605 2.477940 5.889813 5.383884 1.469991 3.674392 1.579942 0.000000 3.090074 4.452240 7.636177 7.521084 3.900333 5.508607 1.550919 2.640396 0.000000 3.588744 3.540325 6.412033 6.818701 3.102119 4.610925 1.543976 2.573154 2.562398 0.000000 3.696243 5.278321 7.953815 7.530926 4.406630 5.780559 2.610565 3.189524 1.545169 3.964166 0.000000 1.398157 1.252007 6.926192 6.323238 2.421998 4.837407 2.581858 1.526314 3.303220 2.992855 4.038155 0.000000 4.836105 4.108065 3.681464 2.928912 1.458743 1.472111 3.366767 2.527039 4.615096 4.193701 4.736897 3.723302 0.000000 7.197587 5.988884 1.410187 1.260239 3.556000 1.377196 5.499881 4.902471 6.861542 5.932978 7.040623 5.946988 2.499569 0.000000 9.525611 8.093484 1.489257 2.765938 5.860222 3.639371 7.693154 7.249417 9.092851 7.873289 9.343581 8.218364 4.934033 2.445869 0.000000 10.543996 9.082235 2.417149 4.258752 6.898383 4.681681 8.481198 8.253769 9.885806 8.465793 10.253327 9.228552 6.098185 3.723286 1.526004 0.000000 4.067582 4.347881 5.529596 5.686400 2.575006 3.505481 1.111796 2.129317 2.160146 2.164166 2.795435 3.462236 2.955657 4.872329 6.997791 7.743989 0.000000 2.578403 3.184191 6.302200 5.476895 2.146292 4.032837 2.185941 1.111900 2.725471 3.503147 2.696643 2.123083 2.676210 5.175558 7.604196 8.712125 2.532962 0.000000 4.056993 5.304448 7.973274 8.140552 4.656677 5.990987 2.153979 3.560334 1.108962 2.705960 2.174248 4.244036 5.310948 7.359629 9.451690 10.101401 2.487641 3.755465 0.000000 2.446680 4.158215 8.395954 8.180856 4.321397 6.240395 2.186345 2.929308 1.105661 2.827147 2.178999 3.048105 5.253512 7.578281 9.842947 10.665577 3.081752 3.057100 1.775266 0.000000 4.069211 3.341182 5.613598 6.156950 2.703050 3.997861 2.191464 2.721328 3.522125 1.104396 4.790239 3.128437 3.810534 5.229407 7.036913 7.596958 2.540115 3.781993 3.741140 3.817459 0.000000 3.128580 3.235564 7.325783 7.599882 3.680602 5.504656 2.201162 2.941282 2.801847 1.107110 4.288964 2.791183 4.949801 6.793488 8.758073 9.376647 3.097187 3.847889 3.010196 2.616062 1.793055 0.000000 4.524106 4.635111 6.742759 7.430991 4.005975 5.120044 2.193669 3.531004 2.843410 1.105123 4.249978 4.069437 4.904280 6.437880 8.214007 8.646165 2.475289 4.351832 2.531516 3.237236 1.792007 1.784081 0.000000 3.795846 2.245032 4.693748 4.150838 1.024798 2.858177 3.276622 2.111081 4.648289 3.535645 5.257046 2.418382 2.126550 3.744128 5.893934 6.945180 3.501509 2.836035 5.423262 4.889569 2.947672 3.913168 4.515785 0.000000 4.324633 6.155694 9.000309 8.598382 5.497681 6.856476 3.554296 4.232151 2.194045 4.745070 1.105218 4.910645 5.834144 8.112424 10.390275 11.268575 3.768992 3.731116 2.470690 2.552140 5.672532 4.947948 4.886821 6.324703 0.000000 4.541373 5.804491 7.370709 7.022399 4.389307 5.300729 2.838406 3.457430 2.205089 4.246912 1.107336 4.613539 4.399904 6.508865 8.730047 9.610276 2.569408 2.943092 2.580995 3.109025 4.945973 4.813078 4.423501 5.346048 1.785236 0.000000 3.234474 4.894240 8.011400 7.272786 4.214574 5.771668 2.965976 2.967381 2.210021 4.396377 1.105430 3.657494 4.533822 6.951293 9.341942 10.381124 3.272720 2.181113 3.106207 2.516288 5.105790 4.619732 4.908416 4.977566 1.777083 1.791096 0.000000 5.230376 4.401402 3.886829 2.424403 2.169118 2.066504 4.298484 3.188626 5.444769 5.169269 5.395477 4.147445 1.109365 2.512721 4.893752 6.231181 3.985510 3.115058 6.237561 5.995216 4.763918 5.821423 5.952164 2.481617 6.471119 5.086261 4.995631 0.000000 4.843591 4.641837 4.284229 3.588788 2.085638 2.124053 3.109794 2.553851 4.099441 4.238507 3.952604 3.970724 1.108277 3.175822 5.550116 6.663198 2.518632 2.378790 4.763021 4.871496 4.117175 5.049313 4.827425 2.982595 5.015540 3.459687 3.812427 1.789912 0.000000 6.152034 5.168973 2.375088 3.238451 2.657593 1.021319 3.887880 3.788445 5.302289 4.109423 5.772078 4.956345 2.152603 2.071274 3.860701 4.602908 3.195328 4.328406 5.620289 6.068482 3.446661 5.078820 4.457913 3.136021 6.814603 5.294447 5.941198 2.985156 2.620821 0.000000 0.996320 2.384638 8.885991 8.179339 4.377203 6.790931 3.945835 3.292104 3.971047 4.217771 4.627015 1.963033 5.612251 7.885432 10.161148 11.177076 4.984752 3.504160 4.859499 3.184104 4.623140 3.556787 5.152243 4.300962 5.159237 5.515119 4.145371 5.928586 5.729769 6.899770 0.000000 9.512634 7.896831 2.119892 2.728630 5.920174 3.966198 7.989747 7.366868 9.436489 8.126971 9.728819 8.169349 5.110759 2.712147 1.105307 2.197884 7.418189 7.746287 9.883835 10.094861 7.228603 8.919102 8.580717 5.771045 10.805906 9.208542 9.628894 4.911789 5.880666 4.305361 10.064720 0.000000 9.881422 8.609905 2.120150 2.684060 6.243538 3.951757 8.053811 7.572594 9.365870 8.420386 9.437705 8.631390 5.119226 2.688241 1.105188 2.199206 7.292907 7.775260 9.751760 10.164252 7.672803 9.337197 8.766472 6.375213 10.459198 8.746940 9.396763 4.954049 5.590659 4.328228 10.564457 1.788946 0.000000 11.528324 10.006077 3.390401 4.896737 7.874303 5.661607 9.548753 9.256387 10.954920 9.547974 11.282672 10.200163 7.034215 4.581584 2.166517 1.105378 8.816151 9.682226 11.190899 11.729536 8.663197 10.442766 9.745505 7.870046 12.301441 10.624971 11.373450 7.055884 7.611627 5.664417 12.141268 2.544845 2.548243 0.000000 10.358805 8.775992 2.669733 4.695403 6.798243 4.791312 8.332933 8.155538 9.787156 8.122778 10.316274 9.018439 6.216003 4.011801 2.178877 1.103566 7.680486 8.741199 9.969475 10.505776 7.186390 8.978578 8.283661 6.753382 11.337985 9.755927 10.477439 6.445367 6.872116 4.559297 10.934868 2.547104 3.113435 1.791214 0.000000 10.702636 9.426749 2.672522 4.671383 7.085514 4.782857 8.398699 8.345906 9.723397 8.420827 10.046235 9.443103 6.226458 3.998291 2.178824 1.103532 7.563776 8.770753 9.842919 10.576850 7.637477 9.398534 8.480451 7.280199 11.012084 9.325324 10.268422 6.480625 6.629137 4.584835 11.400681 3.112534 2.547209 1.791532 1.790258 0.000000 C10H20N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:11,16,10,9,15,13,7,8,12,14,5,6,1,2,4,3/CRV:9.3,10.3,14.1,15.1/rA:36OO1OO1NNCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s7;s9;s1s2s8;s5s6;s3s4s6;s3;s15;s7;s8;s9;s9;s10;s10;s10;s5;s11;s11;s11;s13;s13;s6;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9299988 0.1794047 0.1716672 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= 9316 NPrTT= 46756 LenC2= 8015 LenP2D= 25538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.55D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.033478281458 -802.171512580936 -0.138034299478 -802.266397980532 -0.094885399596 -801.481197109062 0.785200871470 -802.417342574533 -0.936145465470 -802.465260945708 -0.047918371175 -802.479458235085 -0.014197289377 -802.479857610810 -0.000399375725 -802.479882124889 -0.000024514079 -802.479890809871 -0.000008684982 -802.479925895912 -0.000035086041 -802.479926013585 -0.000000117673 -802.479926062415 -0.000000048830 -802.479926096703 -0.000000034288 -802.479926109219 -0.000000012516 -802.479926109781 -0.000000000562 -802.479926109821 -0.000000000039 -802.479926109807 0.000000000014 -802.479926110 18 7.986795562037e+02 -4.155204159369e+03 1.414490243057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217008. IVT= 141758 IEndB= 141758 NGot= 2818572288 MDV= 2616415481 LenX= 2616415481 LenY= 2616375040 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085827. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.64D+02 4.16D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 6.19D+01 2.36D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 1.47D-01 5.17D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 4.57D-05 4.99D-04. 54 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 3.18D-09 5.78D-06. 4 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 2.33D-13 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.76D-15 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.456 4.485 123.202 4.204 -0.889 117.925 246.111 16.820 210.390 3.796 -4.374 198.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1453.100S 2017-08-27T03:04:39.000+02:00 -18.82534 -18.78824 -18.78146 -18.73536 -14.02023 -13.99013 -10.04966 -10.03462 -9.96519 -9.95820 -9.94758 -9.91390 -9.89294 -9.88979 -9.88645 -9.88288 -1.03202 -0.99447 -0.95137 -0.91386 -0.86369 -0.81909 -0.73620 -0.69585 -0.67576 -0.65130 -0.61807 -0.57735 -0.56548 -0.55575 -0.52926 -0.51164 -0.49515 -0.46892 -0.44716 -0.43789 -0.42791 -0.42206 -0.41796 -0.39652 -0.38824 -0.38579 -0.37449 -0.37318 -0.36890 -0.36274 -0.35332 -0.34465 -0.34124 -0.34052 -0.32492 -0.31349 -0.31276 -0.29823 -0.29586 -0.29297 -0.28564 -0.27958 -0.24821 -0.23854 -0.22184 -0.21883 -0.17972 -0.06461 0.00202 0.02453 0.05619 0.07247 0.07447 0.07902 0.09060 0.09796 0.10416 0.11032 0.11265 0.11902 0.12328 0.13648 0.14090 0.14525 0.15608 0.15699 0.16477 0.16582 0.16933 0.17604 0.18463 0.19078 0.19353 0.19426 0.19618 0.19971 0.20455 0.21356 0.21741 0.22375 0.23868 0.25270 0.25438 0.26150 0.26832 0.27317 0.27631 0.28137 0.29518 0.30413 0.30668 0.32042 0.32316 0.33315 0.34640 0.35899 0.36617 0.36927 0.37743 0.38811 0.40117 0.40584 0.42173 0.42880 0.43992 0.44587 0.45635 0.47753 0.48870 0.51005 0.51409 0.52908 0.53433 0.55663 0.56853 0.58445 0.60629 0.61232 0.64104 0.67218 0.68301 0.71604 0.74122 0.76397 0.77035 0.78249 0.80422 0.82463 0.82824 0.83683 0.85674 0.86451 0.87904 0.88716 0.89345 0.91678 0.93009 0.93952 0.96768 0.98469 1.00322 1.01839 1.04210 1.05915 1.06649 1.07136 1.07402 1.08503 1.09553 1.10182 1.11097 1.12701 1.14807 1.15298 1.17248 1.19031 1.24066 1.26404 1.28206 1.31896 1.34541 1.40661 1.41914 1.51299 1.63070 1.65606 1.70686 1.71521 22.36692 22.38779 22.49574 22.51002 22.53887 22.60826 22.62322 22.64137 22.66221 22.67940 31.48457 31.52333 41.45272 41.52301 41.52427 41.54106 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.409734 -0.235048 -0.305999 -0.299011 -0.392641 -0.354678 0.000328 -0.145242 -0.364615 -0.733351 -0.712115 0.113608 -0.376649 0.300699 -0.218864 -0.674814 0.200630 0.251777 0.193326 0.229994 0.243308 0.212178 0.213231 0.311723 0.221541 0.206292 0.219372 0.256052 0.222772 0.325546 0.383670 0.225011 0.225929 0.209688 0.228457 0.227631 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 O O O O N N C C C C C C C C C C -0.026065 -0.235048 -0.305999 -0.299011 -0.080918 -0.029133 0.200958 0.106534 0.058704 -0.064634 -0.064910 0.113608 0.102176 0.300699 0.232076 -0.009038 0.00000 -8.45920093e-01 -7.52379749e-01 3.95186321e-01 1.79455906e+02 4.48548708e+00 1.23201537e+02 4.20425283e+00 -8.89144653e-01 1.17925449e+02 -8.3813 -0.0002 0.0002 0.0007 1.0500 5.0457 9.1612 21.3716 26.2729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.9716 21.2635 26.0720 35.4309 45.3985 61.9506 87.4554 92.1382 115.7523 135.3442 155.1639 176.5454 217.1401 223.1556 227.3237 244.1431 252.7263 270.9887 283.6140 351.1732 354.2865 394.6235 421.7136 458.9950 482.9919 519.1074 575.4526 588.3514 619.0784 626.4426 681.0182 692.5494 699.7510 775.7556 801.3877 812.8752 829.4987 862.7466 903.7842 930.3356 962.7996 1003.1146 1018.7523 1029.7952 1037.8771 1063.2865 1091.3777 1101.7756 1115.5638 1128.2884 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