Gaussian 09 GINC-KIMIK2030 CBGUSER 000178742 EM64L-G09RevD.01 13-Sep-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 190.13389999999993 1 1 AuxInfo=1/0/N:5,6,7,15,14,12,10,13,4,8,11,9,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s8;s8;s2s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1391.inp" -scrdir="/scratch/" chk=000178742.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 000178742 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 9 14 11 15 4 5 6 7 8 16 17 18 19 20 21 22 23 24 25 26 9 10 11 12 27 13 13 28 29 30 31 32 33 34 35 1.3635 1.4256 1.3621 1.4264 1.5219 1.522 1.5219 1.5219 1.5003 1.0982 1.0975 1.094 1.095 1.0926 1.0942 1.094 1.094 1.0932 1.092 1.0955 1.3913 1.3913 1.3949 1.3949 1.0864 1.395 1.3948 1.0862 1.0844 1.0957 1.0941 1.0935 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 4 4 4 5 5 6 3 3 3 8 8 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 9 1 1 8 8 8 12 2 2 9 10 10 13 11 11 12 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 5 6 7 6 7 7 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 10 10 8 11 11 12 27 27 9 13 13 13 28 28 12 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.9886 117.038 109.4748 109.4635 109.4782 109.4729 109.4621 109.4758 113.0705 107.369 107.6992 110.5442 111.4807 106.357 108.8807 107.8297 110.0666 109.5905 111.8563 108.532 108.4531 108.6219 108.4235 110.3527 110.5371 110.3861 108.9149 110.3724 107.5276 112.7339 108.9919 108.1566 120.499 118.9746 120.5263 120.4543 119.8117 119.734 119.7351 121.2556 119.0052 120.5906 119.4095 119.9999 120.0055 119.9349 120.0594 119.9992 124.073 115.9278 112.2191 107.8883 110.0534 108.1239 110.415 107.9974 111.6243 111.6148 107.0976 112.4051 106.8648 106.8515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 15 15 11 11 11 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 16 16 17 17 4 4 10 10 4 4 9 9 1 1 8 8 8 8 27 27 2 2 9 9 10 10 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 14 14 14 11 11 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 11 30 31 32 9 13 33 34 35 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 1 11 1 11 12 27 12 27 2 13 2 13 13 28 13 28 12 29 12 29 11 29 11 29 119.9972 -60.0261 -27.2246 -146.233 96.1576 -179.9967 -0.026 63.3698 -63.3635 -179.9863 59.994 -62.2065 -176.3834 179.9936 57.793 -56.3839 -60.0013 177.7982 63.6213 52.7173 171.5491 -70.2258 -67.2765 51.5553 169.7804 172.7225 -68.4457 49.7794 59.8538 179.8105 -60.2098 179.8545 -60.1888 59.7909 -60.1528 59.8039 179.7835 -56.1175 68.1472 -174.0859 -176.1206 -51.8559 65.911 63.8801 -171.8551 -54.0882 90.0284 -89.9985 -149.5649 30.4082 -31.4868 148.4863 -0.0406 179.9826 179.9867 0.0099 -179.9871 -0.7274 -0.014 179.2457 -0.0087 -179.9793 179.9682 -0.0024 0.0105 179.8473 -179.2659 0.5709 -179.9719 0.0627 -0.0009 -179.9664 -0.0031 179.965 -179.8397 0.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7973 LenP2D= 26483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.59D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00127 0.00242 0.00267 0.00312 0.00595 0.01144 0.01293 0.01716 0.02037 0.02157 0.02160 0.02162 0.02185 0.02194 0.02226 0.02309 0.02609 0.04584 0.04717 0.05149 0.05641 0.05756 0.05785 0.05793 0.05816 0.05855 0.05874 0.06256 0.09231 0.10172 0.10283 0.10770 0.10847 0.12886 0.13915 0.14809 0.15436 0.15778 0.15870 0.15957 0.15985 0.15999 0.16000 0.16001 0.16003 0.16004 0.16006 0.16014 0.16037 0.16065 0.16104 0.16201 0.16353 0.16606 0.22046 0.23103 0.23450 0.24841 0.24918 0.25316 0.25698 0.28708 0.30068 0.30138 0.30381 0.30967 0.33693 0.33927 0.33988 0.34121 0.34200 0.34202 0.34218 0.34245 0.34310 0.34322 0.34344 0.34357 0.34362 0.34384 0.34507 0.34568 0.34696 0.35215 0.35253 0.35382 0.36362 0.37034 0.40357 0.41872 0.43067 0.44759 0.46468 0.47458 0.50446 0.51265 0.56178 0.60086 RFO step: Lambda=-2.09569389D-08. 1 2 0.00058184 0.00000043 0.00000041 0.00000002 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 2.65184 2.81720 2.63457 2.78643 2.98990 2.87878 2.88214 2.88621 2.84404 2.08485 2.08208 2.08096 2.08081 2.07741 2.07946 2.08045 2.08062 2.07646 2.07730 2.08113 2.69287 2.68601 2.70764 2.65771 2.07130 2.67448 2.66957 2.06701 2.06638 2.08736 2.07897 2.07566 2.08913 2.08907 2.07622 2.08721 2.06298 1.92271 1.87830 1.93568 1.91220 1.90624 1.90844 2.00433 1.82266 1.82464 1.95096 1.93186 1.92255 1.90682 1.90088 1.89858 1.91723 1.91987 1.92018 1.90185 1.90807 1.90627 1.91559 1.91653 1.91539 1.90316 1.90058 1.89279 1.89836 1.94478 1.92363 2.07877 2.11020 2.09248 2.03089 2.16423 2.08627 2.09894 2.09058 2.09294 2.03001 2.16790 2.08508 2.09689 2.09944 2.08685 2.10564 2.09537 2.08216 1.92107 1.82299 1.92672 1.92493 1.92463 1.94130 1.93403 1.93771 1.82916 1.92586 1.91696 1.91795 2.41807 -0.78851 -0.89874 -2.96495 1.22993 -3.13433 -0.01423 1.06886 -1.07776 3.13562 1.21320 -0.92963 -2.94969 -2.98614 1.15423 -0.86583 -0.89937 -3.04220 1.22093 1.09146 -3.09749 -1.00459 -0.97165 1.12258 -3.06770 -3.06164 -0.96741 1.12549 1.14391 -3.04571 -0.94972 -3.04874 -0.95518 1.14082 -0.96010 1.13346 -3.05373 -0.87431 1.19474 -2.99497 -2.99657 -0.92752 1.16596 1.19430 -3.01983 -0.92635 1.62606 -1.57874 -2.58487 0.49351 -0.43470 2.64367 -0.07622 3.12728 3.12793 0.04825 -3.09648 0.00409 -0.01859 3.08198 -0.00203 -3.12321 3.07264 -0.04854 -0.01103 3.12567 -3.11154 0.02515 -3.10011 0.03439 0.01936 -3.12934 0.01057 -3.12398 -3.12616 0.02248 0.00003 -0.00006 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00017 -0.00002 -0.00013 0.00003 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00006 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00004 0.00004 0.00000 0.00018 -0.00001 0.00000 -0.00001 0.00004 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0.00004 0.00000 0.00003 0.00000 0.00006 0.00003 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00009 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00005 0.00002 -0.00001 0.00004 -0.00004 0.00005 -0.00011 0.00005 0.00001 -0.00002 0.00000 -0.00004 0.00006 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00012 -0.00010 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00024 -0.00030 0.00036 0.00028 0.00028 0.00040 0.00044 -0.00040 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0.00002 2.65187 2.81700 2.63455 2.78626 2.98991 2.87879 2.88216 2.88627 2.84402 2.08485 2.08207 2.08097 2.08080 2.07742 2.07947 2.08045 2.08063 2.07648 2.07733 2.08111 2.69285 2.68602 2.70768 2.65769 2.07131 2.67447 2.66955 2.06701 2.06638 2.08738 2.07898 2.07568 2.08917 2.08911 2.07621 2.08729 2.06299 1.92272 1.87830 1.93571 1.91220 1.90626 1.90837 2.00430 1.82264 1.82465 1.95099 1.93183 1.92258 1.90681 1.90088 1.89855 1.91726 1.91984 1.92024 1.90185 1.90807 1.90629 1.91560 1.91651 1.91539 1.90310 1.90060 1.89275 1.89831 1.94493 1.92359 2.07876 2.11026 2.09244 2.03091 2.16418 2.08629 2.09896 2.09056 2.09293 2.02995 2.16796 2.08508 2.09692 2.09940 2.08685 2.10560 2.09525 2.08231 1.92121 1.82308 1.92675 1.92486 1.92446 1.94130 1.93412 1.93777 1.82925 1.92567 1.91695 1.91794 2.41839 -0.78816 -0.89711 -2.96337 1.23146 -3.13385 -0.01367 1.06815 -1.07831 3.13500 1.21336 -0.92947 -2.94957 -2.98598 1.15438 -0.86572 -0.89927 -3.04210 1.22098 1.09170 -3.09724 -1.00428 -0.97141 1.12283 -3.06740 -3.06133 -0.96708 1.12587 1.14427 -3.04535 -0.94934 -3.04837 -0.95480 1.14121 -0.95975 1.13382 -3.05336 -0.87326 1.19572 -2.99404 -2.99557 -0.92659 1.16684 1.19535 -3.01887 -0.92543 1.62607 -1.57878 -2.58489 0.49345 -0.43467 2.64366 -0.07623 3.12726 3.12796 0.04827 -3.09647 0.00401 -0.01863 3.08186 -0.00196 -3.12322 3.07273 -0.04853 -0.01100 3.12565 -3.11143 0.02522 -3.10021 0.03430 0.01934 -3.12934 0.01056 -3.12400 -3.12612 0.02250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.003188 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.398861e-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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 9 14 11 15 4 5 6 7 8 16 17 18 19 20 21 22 23 24 25 26 9 10 11 12 27 13 13 28 29 30 31 32 33 34 35 1.4033 1.4908 1.3942 1.4745 1.5822 1.5234 1.5252 1.5273 1.505 1.1033 1.1018 1.1012 1.1011 1.0993 1.1004 1.1009 1.101 1.0988 1.0993 1.1013 1.425 1.4214 1.4328 1.4064 1.0961 1.4153 1.4127 1.0938 1.0935 1.1046 1.1001 1.0984 1.1055 1.1055 1.0987 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 11 4 4 4 5 5 6 3 3 3 8 8 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 9 1 1 8 8 8 12 2 2 9 10 10 13 11 11 12 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 5 6 7 6 7 7 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 10 10 8 11 11 12 27 27 9 13 13 13 28 28 12 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.5883 118.1998 110.1633 107.6187 110.906 109.5612 109.2194 109.3458 114.8396 104.4305 104.5443 111.7817 110.6873 110.1537 109.2528 108.9125 108.7804 109.8494 110.0007 110.0182 108.968 109.3244 109.2213 109.7554 109.8091 109.744 109.043 108.8953 108.4487 108.7678 111.4278 110.2157 119.105 120.9054 119.8905 116.3612 124.0011 119.5344 120.2604 119.7813 119.9166 116.3112 124.2113 119.4661 120.143 120.289 119.5675 120.644 120.0558 119.2989 110.0694 104.4496 110.3932 110.2903 110.2733 111.2284 110.8119 111.0229 104.8029 110.3438 109.8335 109.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 15 15 11 11 11 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 16 16 17 17 4 4 10 10 4 4 9 9 1 1 8 8 8 8 27 27 2 2 9 9 10 10 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 14 14 14 11 11 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 11 30 31 32 9 13 33 34 35 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 1 11 1 11 12 27 12 27 2 13 2 13 13 28 13 28 12 29 12 29 11 29 11 138.5451 -45.1782 -51.4941 -169.8793 70.4699 -179.5839 -0.8155 61.2411 -61.7509 179.6577 69.5111 -53.2636 -169.0046 -171.093 66.1323 -49.6087 -51.5303 -174.305 69.9541 62.5362 -177.4733 -57.5588 -55.6713 64.3192 -175.7663 -175.419 -55.4285 64.4861 65.5411 -174.5065 -54.4148 -174.6799 -54.7276 65.3642 -55.0097 64.9426 -174.9657 -50.0945 68.4533 -171.5989 -171.691 -53.1432 66.8046 68.4286 -173.0236 -53.0758 93.1666 -90.4554 -148.1023 28.2758 -24.9067 151.4713 -4.3673 179.1802 179.2172 2.7647 -177.4151 0.2344 -1.0653 176.5842 -0.1164 -178.9466 176.0491 -2.7811 -0.6319 179.0875 -178.2782 1.4412 -177.623 1.9701 1.109 -179.2978 0.6055 -178.9907 -179.1159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,15,14,12,10,13,4,8,11,9,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s8;s8;s2s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765944 0.000000 3.501517 5.614857 0.000000 2.846309 4.905860 1.521861 0.000000 4.542995 6.102116 1.522008 2.485364 0.000000 4.562069 6.962705 1.521870 2.485079 2.485342 0.000000 2.959031 5.058661 1.521881 2.485313 2.485185 2.485283 0.000000 2.391253 3.658640 2.521214 1.500328 2.972054 3.843649 2.972127 0.000000 1.363511 2.394747 3.354865 2.511113 4.007541 4.670926 3.178444 1.391340 0.000000 3.662555 4.151933 3.334415 2.491790 3.154060 4.645685 3.999813 1.391287 2.416191 0.000000 2.386616 1.362108 4.579918 3.789679 4.944512 5.981210 4.310862 2.409696 1.394877 2.789875 0.000000 4.153370 3.654935 4.564921 3.776890 4.282023 5.961487 4.947603 2.409651 2.789864 1.394864 2.416079 0.000000 3.659535 2.380674 5.076181 4.282701 5.058246 6.529635 5.076625 2.782459 2.416129 2.416013 1.395030 1.394829 0.000000 1.425552 2.904220 4.752123 3.880111 5.878504 5.626232 4.281461 3.456932 2.378143 4.631369 2.975462 4.964553 4.283661 0.000000 4.190727 1.426376 6.856794 6.152979 7.151643 8.263703 6.327293 4.786379 3.675233 4.958196 2.378292 4.090497 2.696103 4.224834 0.000000 3.839035 5.722847 2.125986 1.098153 2.703880 2.666227 3.423239 2.147860 3.367205 2.632855 4.520580 4.003709 4.773005 4.720348 6.888260 0.000000 2.526641 4.965361 2.129806 1.097478 3.424939 2.659489 2.720740 2.159017 2.682453 3.358641 4.050263 4.526514 4.801247 3.291603 6.306851 1.757617 0.000000 5.135419 6.641366 2.142636 2.647900 1.093973 2.768228 3.428734 3.214139 4.470341 3.097872 5.380990 4.309063 5.314785 6.371739 7.645711 2.403613 3.643207 0.000000 5.304575 6.915661 2.129850 3.419934 1.095045 2.622388 2.763483 4.003872 4.916895 4.215680 5.841507 5.264879 5.991223 6.669783 7.957230 3.644655 4.230188 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 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 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 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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 1.13214 0.85957 0.92643 0.90299 1.26592 0.99711 1.22905 0.41364 0.16009 0.40929 1.13220 0.85946 0.93794 0.88790 1.00189 1.19750 1.27443 0.14220 0.37185 0.43554 1.15946 0.83081 0.83549 0.74709 0.99580 0.99673 1.00387 0.17947 0.15296 0.18011 1.17429 0.81400 0.73004 0.70838 0.86178 0.99246 0.79466 0.09039 0.33222 0.07974 1.17428 0.81420 0.73928 0.70593 0.99004 0.75021 0.94168 0.21252 0.05260 0.19105 1.17429 0.81419 0.74108 0.69601 0.75910 0.95527 0.96424 0.06630 0.17845 0.18772 1.17428 0.81417 0.73990 0.70937 0.95235 0.88362 0.84443 0.15745 0.15535 0.12527 1.17424 0.81389 0.74651 0.35528 0.87931 0.93565 0.83552 -0.14013 -0.17444 0.19568 1.17427 0.81378 0.76382 0.31402 0.94490 0.78996 0.86514 0.05872 0.01367 0.18813 1.17431 0.81402 0.74975 0.53250 0.93137 0.91788 0.80005 0.16149 0.04925 0.24468 1.17432 0.81379 0.77315 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-513.7773 -241.5210 -2.6087 5.7045 6.4602 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,15,14,12,10,13,4,8,11,9,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s8;s8;s2s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836826 0.000000 3.495755 5.710389 0.000000 2.782480 4.926425 1.582187 0.000000 4.693488 6.435826 1.523386 2.546694 0.000000 4.372907 6.923799 1.525162 2.508032 2.490510 0.000000 3.058860 5.127978 1.527317 2.561367 2.487013 2.490408 0.000000 2.403272 3.710906 2.601714 1.504999 3.169850 3.881014 3.015099 0.000000 1.403291 2.401560 3.464793 2.526266 4.287772 4.667835 3.296872 1.425007 0.000000 3.714316 4.231957 3.461930 2.546132 3.415976 4.796841 4.025726 1.421376 2.463680 0.000000 2.504190 1.394157 4.726559 3.841914 5.301187 6.033483 4.423008 2.469128 1.432821 2.840310 0.000000 4.241285 3.758741 4.715126 3.834747 4.623487 6.118637 4.989336 2.452144 2.840416 1.406400 2.456983 0.000000 3.772020 2.483026 5.229585 4.336491 5.431943 6.638506 5.149489 2.832103 2.459876 2.443150 1.415272 1.412676 0.000000 1.490800 2.849414 4.891935 4.052945 6.154885 5.564597 4.439463 3.671080 2.501528 4.876959 3.093219 5.188914 4.455102 0.000000 4.311322 1.474513 7.039545 6.263662 7.605678 8.322728 6.436462 4.929493 3.756004 5.140993 2.461849 4.301735 2.889607 4.189032 0.000000 3.793131 5.778785 2.142544 1.103256 2.652128 2.715582 3.461398 2.171279 3.400714 2.707263 4.595176 4.083700 4.850035 4.949693 7.047070 0.000000 2.376440 4.915085 2.143081 1.101787 3.443821 2.574107 2.812212 2.156508 2.641801 3.412543 4.054255 4.569508 4.822221 3.411081 6.336732 1.807961 0.000000 5.335964 7.124235 2.153980 2.788627 1.101195 2.684639 3.443592 3.578311 4.870076 3.630562 5.901229 4.921208 5.911569 6.738614 8.288501 2.432966 3.695312 0.000000 5.376872 7.127404 2.149545 3.502283 1.101115 2.751269 2.671899 4.138139 5.109035 4.414375 6.090155 5.523946 6.262020 6.840102 8.276939 3.678022 4.268254 1.802365 0.000000 4.570372 5.846902 2.146509 2.738620 1.099317 3.440092 2.744967 2.793698 3.886774 2.719880 4.661471 3.751784 4.599681 6.046442 6.888122 2.942899 3.756019 1.802562 1.802688 0.000000 4.006200 6.748895 2.151285 2.763193 3.441537 1.100403 2.673209 4.110496 4.613385 5.247226 6.027285 6.507051 6.833206 4.995955 8.199395 3.161754 2.369261 3.717810 3.717686 4.271526 0.000000 5.181857 7.655971 2.156253 3.475822 2.678664 1.100925 2.761511 4.730059 5.492270 5.554312 6.801762 6.841572 7.377831 6.402677 9.025420 3.680240 3.624619 2.945548 2.478280 3.708501 1.800522 0.000000 4.964296 7.471506 2.154999 2.670342 2.765162 1.101017 3.445529 4.134784 5.113700 4.875619 6.472213 6.265899 6.946405 6.099509 8.854210 2.418449 2.801980 2.499819 3.184814 3.733576 1.801191 1.800899 0.000000 2.370258 4.745594 2.152960 2.701525 3.435728 2.787087 1.098816 3.151821 3.055598 4.403695 4.253423 5.299735 5.234716 3.581415 6.134810 3.719365 2.521362 4.277051 3.713795 3.693529 2.517389 3.228742 3.748162 0.000000 3.020170 4.492343 2.151389 2.851185 2.653927 3.439294 1.099261 2.739240 2.905846 3.538385 3.761165 4.277035 4.364783 4.443344 5.679330 3.770328 3.308407 3.692457 2.906497 2.451559 3.711665 3.716959 4.277889 1.786898 0.000000 4.064270 6.070697 2.147113 3.505217 2.761954 2.650544 1.101287 4.073649 4.378080 4.973902 5.439354 5.931797 6.127024 5.365772 7.330366 4.271643 3.736752 3.729069 2.488040 3.189292 2.900296 2.461208 3.689638 1.817802 1.804957 0.000000 4.585607 5.327772 3.523647 2.759819 3.129753 4.718352 4.404321 2.183885 3.455205 1.096086 3.936023 2.171869 3.435665 5.791400 6.212765 2.510555 3.754514 3.042557 4.151114 2.516820 5.342051 5.421354 4.599330 4.934253 4.048473 5.236512 0.000000 5.334906 4.649011 5.530977 4.717340 5.195241 6.920474 5.894105 3.445335 3.934016 2.173969 3.442878 1.093812 2.171873 6.255427 4.944122 4.793378 5.527256 5.371896 6.060440 4.258080 7.406361 7.595990 6.979746 6.302375 5.150935 6.771497 2.504857 0.000000 4.674392 2.754778 6.289224 5.429931 6.420744 7.716288 6.124991 3.925475 3.453989 3.428061 2.179191 2.168693 1.093479 5.168953 2.559691 5.921553 5.896257 6.906166 7.205996 5.523803 7.906067 8.429537 8.034262 6.201257 5.269469 7.062443 4.330378 2.487620 0.000000 2.138401 3.148021 5.295975 4.173908 6.513479 5.929408 5.129539 3.764384 2.748945 4.841669 3.247898 5.118383 4.448849 1.104585 4.366679 4.889843 3.513996 6.947393 7.317849 6.393328 5.390293 6.873780 6.283797 4.352330 5.143180 6.122658 5.710954 6.129796 5.136866 0.000000 2.061868 3.860165 5.037255 4.390199 6.435742 5.436294 4.525278 4.349785 3.350595 5.669282 4.122915 6.139524 5.491555 1.100143 5.176266 5.286345 3.559124 7.020609 7.024719 6.496261 4.687804 6.217918 6.021122 3.515407 4.753683 5.319069 6.501169 7.220987 6.238825 1.809207 0.000000 2.137788 2.264609 5.614494 4.870083 6.775882 6.421078 4.956787 4.240043 2.880226 5.304534 2.992033 5.356585 4.374843 1.098391 3.431295 5.809735 4.366788 7.450110 7.410811 6.536542 5.899080 7.187163 7.028435 4.145869 4.768693 5.838259 6.311173 6.387068 4.899294 1.807584 1.814348 0.000000 4.814038 2.134179 7.131044 6.522550 7.509142 8.507030 6.465352 5.133416 4.115687 5.164954 2.781548 4.206003 2.869476 4.960995 1.105520 7.300817 6.749941 8.240083 8.101504 6.692970 8.497125 9.118506 9.073616 6.323010 5.576943 7.280240 6.192792 4.718895 2.358881 5.249279 5.923713 4.239142 0.000000 4.823367 2.136780 7.513130 6.552824 8.036644 8.789361 7.103715 5.174234 4.125585 5.212823 2.788314 4.243918 2.889482 4.619305 1.105488 7.209498 6.642054 8.604587 8.803393 7.296520 8.690089 9.568891 9.205177 6.821189 6.375199 8.063184 6.237212 4.753128 2.367460 4.531665 5.663356 3.981212 1.814948 0.000000 4.711660 2.051615 7.696392 6.975908 8.381791 8.898723 6.956716 5.745591 4.452655 6.116301 3.328020 5.364976 3.957441 4.312901 1.098689 7.825343 6.916804 9.114613 8.999524 7.728516 8.665040 9.579773 9.494962 6.528585 6.262178 7.798022 7.203019 6.038847 3.653963 4.570283 5.177108 3.363761 1.803748 1.804352 0.000000 0.9914110 0.3866943 0.3136984 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7941 LenP2D= 26214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.066987715313 -673.126922365183 -0.059934649870 -673.285218149000 -0.158295783817 -673.299343416134 -0.014125267134 -673.307360991862 -0.008017575728 -673.308823477175 -0.001462485314 -673.308848920111 -0.000025442936 -673.308857609038 -0.000008688927 -673.308948109437 -0.000090500399 -673.308948170592 -0.000000061155 -673.308948371138 -0.000000200547 -673.308948469007 -0.000000097869 -673.308948480321 -0.000000011313 -673.308948480491 -0.000000000170 -673.308948480516 -0.000000000024 -673.308948480520 -0.000000000004 -673.308948481 16 6.709338413252e+02 -3.727953594920e+03 1.295928572200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69200555e+00 -1.79840697e-01 -2.31856444e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030971898 0.009433347 -0.012321261 -0.009290641 0.032390115 -0.001152176 -0.002012260 -0.000888816 -0.008797721 0.008170222 0.002416545 0.017233354 -0.007106105 0.004069484 -0.005657974 0.004379716 -0.001618557 -0.000826120 -0.012108504 0.001846366 -0.006960721 -0.022468134 0.003492915 0.004237737 0.008560118 0.001139769 0.000151158 0.002174172 -0.018264127 0.001511349 0.021305397 -0.021364534 -0.003798570 -0.002743609 -0.009174405 0.001574958 -0.002472420 -0.021669569 0.002899905 0.015718137 0.024429830 0.011910506 0.024210471 0.005679084 -0.007373484 -0.003141882 -0.004449840 -0.000001668 0.000090162 0.005681228 -0.003187309 0.000230726 -0.003644210 0.001800374 -0.003975747 -0.000340183 -0.003034477 0.003882678 -0.002003803 0.002402525 -0.000893494 0.003724978 0.002030125 -0.003549100 0.000783366 -0.002194248 -0.002993458 -0.001622441 0.003352080 0.006009829 0.001134753 0.001171099 0.005297921 0.001018242 0.003054368 -0.004080698 0.000045414 -0.004026496 -0.005089450 -0.002340772 0.002884669 0.001505948 -0.005151735 0.000506145 0.005836530 0.003498930 -0.002141612 0.003468203 -0.003681430 0.004174652 -0.005435680 0.004151965 0.000811017 0.006948785 0.000117888 -0.000831809 -0.000439177 -0.007660772 -0.002764403 0.001657511 -0.007098443 0.003861060 -0.000674269 0.005919418 -0.000497031 0.032390115 0.008705896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.328789504923 -673.328803445663 -0.000013940740 -673.328803408527 0.000000037135 -673.328803484609 -0.000000076082 -673.328803493897 -0.000000009288 -673.328803495589 -0.000000001692 -673.328803495628 -0.000000000039 -673.328803495670 -0.000000000042 -673.328803496 8 6.699318006265e+02 -3.683780744434e+03 1.274685639893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -18.905668 -18.905277 -14.268308 -10.091697 -10.089558 -10.086625 -10.085996 -10.084964 -10.075898 -10.049704 -10.045017 -10.043997 -10.025748 -10.023874 -10.021182 -1.088276 -1.069980 -1.065254 -0.900991 -0.842264 -0.823215 -0.816663 -0.802796 -0.779082 -0.752544 -0.727334 -0.709942 -0.657277 -0.654773 -0.612572 -0.610276 -0.605692 -0.585161 -0.566864 -0.564253 -0.536691 -0.530330 -0.526221 -0.522053 -0.507843 -0.503393 -0.502271 -0.500792 -0.499158 -0.496332 -0.493105 -0.486114 -0.474113 -0.454386 -0.447647 -0.442502 -0.411234 -0.394816 -0.391954 -0.365883 -0.333315 -0.301619 -0.173777 -0.147398 -0.109728 -0.087001 -0.070909 -0.067343 -0.065348 -0.061873 -0.050533 -0.029423 -0.021132 -0.011987 -0.008777 -0.004632 -0.001756 0.000713 0.005576 0.011601 0.025978 0.027367 0.032813 0.041009 0.052718 0.058781 0.062851 0.072577 0.074131 0.076883 0.082370 0.084298 0.092110 0.106712 0.111721 0.124170 0.127961 0.138111 0.139288 0.146769 0.153780 0.157586 0.161017 0.168780 0.170743 0.177182 0.190308 0.195118 0.200977 0.205272 0.208897 0.217363 0.219873 0.230231 0.245582 0.256940 0.265025 0.272336 0.281769 0.290016 0.295403 0.305624 0.323366 0.335175 0.345030 0.364210 0.384431 0.404960 0.415281 0.436547 0.472299 0.498549 0.503884 0.512700 0.518389 0.534711 0.578306 0.593525 0.628143 0.657005 0.669499 0.682876 0.706499 0.720030 0.741844 0.771368 0.781211 0.793380 0.803511 0.825472 0.838329 0.840165 0.864601 0.901849 0.909235 0.928822 0.943346 0.947717 0.961189 0.964252 0.974018 0.994118 0.996402 1.009924 1.026148 1.032952 1.053930 1.057343 1.084038 1.096025 1.113995 1.119145 1.144837 1.155772 1.212608 1.233674 1.349355 1.465574 1.674815 1.685015 22.191905 22.355521 22.413753 22.417453 22.425877 22.435525 22.441313 22.467078 22.506347 22.549783 22.577191 22.666575 31.302734 41.449541 41.457516 29.116356 29.117066 22.050134 15.956709 15.956068 15.955299 15.955854 15.955419 15.955773 15.958144 15.954257 15.958379 15.954651 15.954157 15.955292 2.463484 2.316390 2.092442 1.570818 1.538544 1.428864 1.429737 1.720043 1.623777 1.616240 1.646792 1.538677 1.510110 1.572446 1.189128 1.233187 1.340221 1.429725 1.462686 1.538346 1.126699 1.140363 1.333846 1.216382 1.252194 1.254022 1.219994 1.307322 1.269637 1.212470 1.213747 1.254809 1.379181 1.164698 1.384547 1.431543 1.887695 1.566727 1.886237 1.971636 1.613376 1.863559 1.635727 1.636286 1.570291 2.019163 1.756007 1.652538 1.679893 1.586952 1.999843 1.386031 1.250794 1.286160 1.276644 1.329583 1.121050 1.218405 1.363058 1.227095 1.365900 1.337956 1.257801 1.398766 1.679611 1.320650 1.871579 1.463333 1.324767 1.467605 1.415243 1.491494 1.561637 1.532401 1.332461 1.666150 1.304370 1.299965 1.438023 1.323369 1.407298 1.365234 1.430879 1.618164 1.643378 1.604584 1.599868 1.564681 1.915184 1.841552 2.034434 1.012099 1.474200 1.882326 1.682362 1.531283 1.681700 1.755058 2.403660 1.788302 1.857671 1.698055 1.934955 1.774230 1.963891 1.938115 1.840155 2.265231 1.691707 1.854444 2.522511 2.542920 2.376357 2.204606 2.256927 2.002515 2.292749 2.608168 2.589822 2.477587 2.646275 2.718867 2.827284 2.645368 2.791925 2.928298 2.957205 2.951205 2.930068 2.992350 2.924141 2.784182 2.899291 2.916630 2.704361 2.783118 2.630792 2.620599 2.684925 2.587085 2.656896 2.672182 2.712916 2.722808 2.742715 2.756747 2.803106 2.744033 2.782668 2.841709 2.765279 2.705284 2.776422 2.884008 2.839023 3.040851 2.902948 4.284222 5.422943 5.476174 57.406400 57.384342 57.391295 57.391804 57.397997 57.404566 57.399680 57.409946 57.402898 57.392838 57.395631 57.383178 80.069742 105.841406 105.840407 6.699318006265D+02 PT3747.500S 2017-09-13T06:21:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296226 -0.240920 -0.081769 -0.577965 -0.571794 -0.536656 -0.556207 0.378491 0.073582 -0.375291 0.259741 -0.290403 -0.364822 -0.535524 -0.563825 0.281539 0.295540 0.264025 0.264758 0.293625 0.269128 0.265056 0.264816 0.290495 0.282540 0.253076 0.250687 0.253876 0.277824 0.224498 0.237409 0.270767 0.235813 0.236220 0.267895 1.00000 -10.08662 -10.08600 -10.08496 -10.07590 -10.04970 -10.04502 -10.04400 -10.02575 -10.02387 -10.02118 -1.08828 -1.06998 -1.06525 -0.90099 -0.84226 -0.82321 -0.81666 -0.80280 -0.77908 -0.75254 -0.72733 -0.70994 -0.65728 -0.65477 -0.61257 -0.61028 -0.60569 -0.58516 -0.56686 -0.56425 -0.53669 -0.53033 -0.52622 -0.52205 -0.50784 -0.50339 -0.50227 -0.50079 -0.49916 -0.49633 -0.49310 -0.48611 -0.47411 -0.45439 -0.44765 -0.44250 -0.41123 -0.39482 -0.39195 -0.36588 -0.33331 -0.30162 -0.17378 -0.14740 -0.10973 -0.08700 -0.07091 -0.06734 -0.06535 -0.06187 -0.05053 -0.02942 -0.02113 -0.01199 -0.00878 -0.00463 -0.00176 0.00071 0.00558 0.01160 0.02598 0.02737 0.03281 0.04101 0.05272 0.05878 0.06285 0.07258 0.07413 0.07688 0.08237 0.08430 0.09211 0.10671 0.11172 0.12417 0.12796 0.13811 0.13929 0.14677 0.15378 0.15759 0.16102 0.16878 0.17074 0.17718 0.19031 0.19512 0.20098 0.20527 0.20890 0.21736 0.21987 0.23023 0.24558 0.25694 0.26502 0.27234 0.28177 0.29002 0.29540 0.30562 0.32337 0.33518 0.34503 0.36421 0.38443 0.40496 0.41528 0.43655 0.47230 0.49855 0.50388 0.51270 0.51839 0.53471 0.57831 0.59353 0.62814 0.65701 0.66950 0.68288 0.70650 0.72003 0.74184 0.77137 0.78121 0.79338 0.80351 0.82547 0.83833 0.84016 0.86460 0.90185 0.90924 0.92882 0.94335 0.94772 0.96119 0.96425 0.97402 0.99412 0.99640 1.00992 1.02615 1.03295 1.05393 1.05734 1.08404 1.09602 1.11400 1.11915 1.14484 1.15577 1.21261 1.23367 1.34936 1.46557 1.67481 1.68502 22.19190 22.35552 22.41375 22.41745 22.42588 22.43553 22.44131 22.46708 22.50635 22.54978 22.57719 22.66657 31.30273 41.44954 41.45752 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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 1.13228 0.85945 0.93429 0.91946 1.20243 0.97329 1.26072 0.40872 0.18672 0.45495 1.13231 0.85938 0.94230 0.90668 0.99603 1.16104 1.27644 0.18224 0.37859 0.45247 1.15952 0.83079 0.83565 0.76064 0.99052 0.98798 0.99416 0.18718 0.16014 0.19100 1.17438 0.81399 0.73329 0.72101 0.85097 0.99061 0.77239 0.08942 0.29040 0.08747 1.17429 0.81421 0.73719 0.71127 0.96825 0.76265 0.94293 0.20313 0.06877 0.18449 1.17430 0.81422 0.73897 0.70070 0.79936 0.92096 0.95036 0.09599 0.16842 0.18701 1.17429 0.81421 0.73820 0.71746 0.93674 0.91137 0.82514 0.15896 0.17394 0.11710 1.17429 0.81396 0.74460 0.39654 0.86771 0.91909 0.83220 -0.14315 -0.19379 0.22550 1.17440 0.81381 0.76296 0.38732 0.92787 0.76981 0.84228 0.06215 -0.00480 0.19932 1.17436 0.81406 0.74973 0.55228 0.92620 0.90737 0.78682 0.15617 0.06917 0.25000 1.17441 0.81388 0.77018 0.32302 0.84009 0.88069 0.82366 -0.04858 -0.03585 0.18980 1.17438 0.81410 0.75259 0.55088 0.89844 0.94874 0.76533 -0.00677 0.13777 0.21476 1.17433 0.81407 0.74954 0.55938 0.94257 0.89621 0.79184 0.13448 0.02889 0.25275 1.17439 0.81428 0.75207 0.69534 0.88963 0.81339 0.91665 0.15684 0.12241 0.17016 1.17436 0.81428 0.75003 0.69818 0.70532 0.96995 0.95593 0.07047 0.21757 0.17541 0.51206 0.21929 0.50760 0.20155 0.50827 0.23450 0.50759 0.22843 0.50685 0.20072 0.50739 0.22208 0.50721 0.22889 0.50804 0.22642 0.50292 0.19432 0.50689 0.21877 0.50883 0.23928 0.51515 0.23582 0.51277 0.23741 0.51227 0.22185 0.51157 0.25833 0.51297 0.25182 0.50791 0.21305 0.51040 0.25201 0.51025 0.25205 0.51086 0.22888 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.332329 -0.287472 -0.097576 -0.523935 -0.567193 -0.550305 -0.567414 0.363040 0.064899 -0.386159 0.268691 -0.250225 -0.344064 -0.505162 -0.531503 0.268643 0.290849 0.257230 0.263983 0.292426 0.270525 0.263899 0.265535 0.302758 0.274333 0.251890 0.249028 0.249828 0.265878 0.230101 0.235211 0.279044 0.237582 0.237703 0.260262 1.00000 -2.45226049e+00 -2.66883224e-03 -3.26074389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2330 -0.0068 -0.8288 6.2879 -26.8436 -73.4645 -84.2604 -0.3796 0.5004 2.6519 34.6792 -11.9416 -22.7376 -0.3796 0.5004 2.6519 -24.0112 3.5367 -7.0351 5.5187 3.0905 -27.5696 -9.8607 8.6272 9.3800 4.9086 -2245.8411 -1006.9100 -372.3235 -25.6224 -60.4287 -14.3072 -1.9144 -4.9056 -12.7461 -643.5501 -536.4721 -257.6851 -7.8843 -1.2000 3.4557 0 -673.3288035 8.091E-9 1.717E-5 25.783132,-8.8783125,-16.9048194,-0.2822502,0.372026,1.9716189 C01[X(C12H20N1O2)] -2.3342379 -0.0855047 -0.3091013 @ 0.000030074 0.000066200 0.000017842 0.000028480 -0.000005535 0.000012480 0.000013141 -0.000020783 0.000014498 -0.000005781 0.000009195 0.000009159 -0.000008148 -0.000001352 -0.000014732 -0.000006667 -0.000001678 -0.000007281 -0.000022202 0.000018821 -0.000027036 -0.000010992 0.000009510 -0.000001066 -0.000017427 -0.000030600 0.000008724 0.000025222 -0.000006332 -0.000004142 0.000028336 -0.000005912 -0.000018607 -0.000008595 0.000026813 0.000006093 -0.000010381 -0.000028617 0.000013930 -0.000061716 -0.000041335 -0.000047614 -0.000050840 0.000054113 0.000001368 -0.000000658 0.000000826 -0.000002075 0.000005945 0.000000152 -0.000006931 0.000004334 -0.000006569 0.000007732 0.000002517 -0.000004814 0.000007222 0.000007239 -0.000006722 0.000010922 -0.000001826 -0.000001289 -0.000004640 -0.000001091 -0.000006529 -0.000003148 -0.000000879 -0.000000830 0.000001191 0.000011691 -0.000007774 0.000004846 0.000007915 -0.000005568 -0.000002292 0.000001642 -0.000018430 0.000004202 0.000002223 0.000002620 0.000009922 0.000002343 0.000000114 0.000009579 0.000007070 0.000020641 0.000001979 0.000008311 0.000010449 0.000000903 -0.000000731 0.000004895 -0.000002319 0.000005567 0.000004227 -0.000000649 0.000008256 -0.000015981 0.000002101 0.000008517 -0.000007437 0.000001524 -0.000000892 -0.000004491 -0.000003684 190.13389999999993 AuxInfo=1/0/N:5,6,7,15,14,12,10,13,4,8,11,9,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s8;s8;s2s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000178742 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:5,6,7,15,14,12,10,13,4,8,11,9,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s8;s8;s2s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25086.inp" -scrdir="/scratch/" chk=000178742-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178742 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000109 0.000039 0.045658 0.008816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.434438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.8344701185 190 440 190 57 57 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 35 35 35 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,15,14,12,10,13,4,8,11,9,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s8;s8;s2s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836826 0.000000 3.495755 5.710389 0.000000 2.782481 4.926425 1.582187 0.000000 4.693489 6.435826 1.523386 2.546694 0.000000 4.372908 6.923800 1.525162 2.508033 2.490511 0.000000 3.058860 5.127978 1.527317 2.561368 2.487014 2.490409 0.000000 2.403272 3.710906 2.601713 1.504999 3.169850 3.881014 3.015099 0.000000 1.403291 2.401561 3.464792 2.526265 4.287772 4.667834 3.296871 1.425006 0.000000 3.714316 4.231958 3.461929 2.546130 3.415976 4.796841 4.025726 1.421376 2.463679 0.000000 2.504190 1.394157 4.726559 3.841914 5.301188 6.033483 4.423008 2.469128 1.432822 2.840310 0.000000 4.241285 3.758741 4.715126 3.834747 4.623487 6.118637 4.989336 2.452144 2.840415 1.406401 2.456983 0.000000 3.772021 2.483027 5.229585 4.336491 5.431942 6.638506 5.149490 2.832103 2.459876 2.443151 1.415272 1.412676 0.000000 1.490800 2.849414 4.891935 4.052945 6.154885 5.564598 4.439463 3.671081 2.501529 4.876959 3.093219 5.188914 4.455103 0.000000 4.311321 1.474513 7.039545 6.263662 7.605678 8.322729 6.436461 4.929493 3.756004 5.140993 2.461848 4.301735 2.889607 4.189032 0.000000 3.793132 5.778785 2.142543 1.103256 2.652128 2.715581 3.461398 2.171279 3.400713 2.707262 4.595176 4.083700 4.850034 4.949694 7.047069 0.000000 2.376440 4.915085 2.143081 1.101787 3.443821 2.574107 2.812213 2.156508 2.641800 3.412542 4.054255 4.569508 4.822221 3.411081 6.336732 1.807961 0.000000 5.335964 7.124235 2.153980 2.788626 1.101195 2.684638 3.443592 3.578310 4.870075 3.630562 5.901229 4.921208 5.911568 6.738614 8.288500 2.432965 3.695312 0.000000 5.376872 7.127404 2.149545 3.502283 1.101115 2.751269 2.671899 4.138138 5.109034 4.414375 6.090155 5.523946 6.262020 6.840102 8.276939 3.678022 4.268254 1.802366 0.000000 4.570372 5.846903 2.146510 2.738620 1.099316 3.440093 2.744968 2.793698 3.886773 2.719880 4.661472 3.751784 4.599681 6.046442 6.888122 2.942899 3.756019 1.802561 1.802688 0.000000 4.006200 6.748895 2.151285 2.763193 3.441537 1.100402 2.673210 4.110496 4.613385 5.247225 6.027285 6.507051 6.833206 4.995956 8.199395 3.161754 2.369261 3.717809 3.717685 4.271525 0.000000 5.181857 7.655971 2.156253 3.475822 2.678664 1.100924 2.761511 4.730058 5.492270 5.554311 6.801761 6.841572 7.377831 6.402677 9.025419 3.680239 3.624619 2.945547 2.478280 3.708501 1.800522 0.000000 4.964297 7.471506 2.154999 2.670342 2.765163 1.101017 3.445529 4.134784 5.113699 4.875618 6.472212 6.265898 6.946405 6.099509 8.854210 2.418449 2.801980 2.499819 3.184814 3.733576 1.801191 1.800899 0.000000 2.370258 4.745594 2.152960 2.701525 3.435729 2.787088 1.098815 3.151821 3.055598 4.403695 4.253424 5.299735 5.234717 3.581415 6.134810 3.719364 2.521362 4.277051 3.713794 3.693530 2.517389 3.228742 3.748162 0.000000 3.020171 4.492343 2.151389 2.851185 2.653927 3.439295 1.099262 2.739240 2.905845 3.538385 3.761165 4.277035 4.364783 4.443345 5.679329 3.770328 3.308408 3.692456 2.906497 2.451560 3.711666 3.716959 4.277889 1.786899 0.000000 4.064270 6.070697 2.147113 3.505217 2.761954 2.650545 1.101287 4.073648 4.378079 4.973902 5.439354 5.931797 6.127024 5.365772 7.330366 4.271644 3.736752 3.729069 2.488039 3.189292 2.900296 2.461208 3.689638 1.817802 1.804957 0.000000 4.585607 5.327773 3.523646 2.759818 3.129752 4.718352 4.404320 2.183885 3.455204 1.096086 3.936023 2.171869 3.435665 5.791400 6.212765 2.510554 3.754513 3.042556 4.151113 2.516819 5.342050 5.421353 4.599329 4.934253 4.048472 5.236512 0.000000 5.334906 4.649011 5.530977 4.717339 5.195241 6.920474 5.894105 3.445335 3.934015 2.173969 3.442877 1.093812 2.171873 6.255427 4.944122 4.793377 5.527256 5.371896 6.060440 4.258080 7.406361 7.595990 6.979746 6.302375 5.150935 6.771497 2.504857 0.000000 4.674392 2.754779 6.289224 5.429931 6.420744 7.716289 6.124992 3.925476 3.453990 3.428062 2.179191 2.168693 1.093479 5.168953 2.559691 5.921553 5.896257 6.906166 7.205996 5.523804 7.906068 8.429537 8.034263 6.201257 5.269470 7.062443 4.330379 2.487621 0.000000 2.138401 3.148020 5.295974 4.173907 6.513478 5.929407 5.129538 3.764384 2.748945 4.841668 3.247897 5.118383 4.448849 1.104585 4.366679 4.889843 3.513995 6.947392 7.317848 6.393328 5.390293 6.873779 6.283796 4.352330 5.143179 6.122658 5.710953 6.129795 5.136866 0.000000 2.061867 3.860164 5.037255 4.390199 6.435742 5.436294 4.525278 4.349785 3.350595 5.669282 4.122914 6.139523 5.491555 1.100142 5.176266 5.286345 3.559123 7.020608 7.024719 6.496261 4.687805 6.217918 6.021122 3.515407 4.753683 5.319069 6.501168 7.220987 6.238826 1.809207 0.000000 2.137788 2.264609 5.614494 4.870083 6.775882 6.421078 4.956786 4.240043 2.880227 5.304533 2.992032 5.356585 4.374843 1.098390 3.431294 5.809735 4.366788 7.450110 7.410810 6.536543 5.899081 7.187163 7.028435 4.145869 4.768693 5.838259 6.311173 6.387068 4.899294 1.807584 1.814348 0.000000 4.814039 2.134179 7.131045 6.522551 7.509142 8.507031 6.465353 5.133416 4.115688 5.164955 2.781548 4.206003 2.869476 4.960995 1.105520 7.300817 6.749941 8.240083 8.101504 6.692971 8.497125 9.118506 9.073617 6.323011 5.576943 7.280240 6.192793 4.718895 2.358881 5.249279 5.923713 4.239142 0.000000 4.823367 2.136780 7.513131 6.552824 8.036644 8.789361 7.103715 5.174234 4.125586 5.212823 2.788314 4.243919 2.889483 4.619305 1.105488 7.209498 6.642054 8.604587 8.803393 7.296521 8.690089 9.568890 9.205177 6.821190 6.375200 8.063184 6.237212 4.753128 2.367460 4.531665 5.663355 3.981212 1.814948 0.000000 4.711660 2.051615 7.696392 6.975908 8.381791 8.898724 6.956716 5.745591 4.452656 6.116301 3.328020 5.364976 3.957442 4.312901 1.098690 7.825343 6.916805 9.114613 8.999524 7.728517 8.665040 9.579773 9.494962 6.528585 6.262178 7.798022 7.203019 6.038847 3.653963 4.570284 5.177108 3.363761 1.803748 1.804351 0.000000 C12H20NO2(1+) 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 0 190.13389999999993 AuxInfo=1/0/N:5,6,7,15,14,12,10,13,4,8,11,9,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:35OON4CCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s8;s8;s2s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9914109 0.3866943 0.3136984 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= 8515 NPrTT= 42570 LenC2= 7941 LenP2D= 26214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.16D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.097575862962 -673.141299573859 -0.043723710898 -673.299071900768 -0.157772326908 -673.315326764283 -0.016254863516 -673.326547854200 -0.011221089916 -673.328731623780 -0.002183769581 -673.328773329375 -0.000041705594 -673.328785684565 -0.000012355190 -673.328799971537 -0.000014286972 -673.328799790872 0.000000180665 -673.328800304508 -0.000000513636 -673.328800384687 -0.000000080179 -673.328800397067 -0.000000012380 -673.328800397308 -0.000000000241 -673.328800397397 -0.000000000089 -673.328800397398 -0.000000000001 -673.328800397 16 6.699317516732e+02 -3.683780533726e+03 1.274685511537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123628. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 2.96D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 9.39D+01 1.82D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 3.43D-01 4.51D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 5.87D-05 5.03D-04. 48 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 3.05D-09 3.42D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 1.37D-13 2.90D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 1.88D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.003 -1.254 153.597 10.568 -3.024 96.321 293.544 -7.897 301.942 30.101 -13.349 156.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2203.900S 2017-09-13T06:30:52.000+02:00 -18.90567 -18.90528 -14.26831 -10.09170 -10.08956 -10.08662 -10.08600 -10.08497 -10.07589 -10.04970 -10.04502 -10.04400 -10.02575 -10.02388 -10.02118 -1.08828 -1.06998 -1.06526 -0.90099 -0.84226 -0.82322 -0.81666 -0.80280 -0.77908 -0.75254 -0.72733 -0.70994 -0.65728 -0.65477 -0.61257 -0.61028 -0.60569 -0.58516 -0.56686 -0.56425 -0.53669 -0.53033 -0.52622 -0.52205 -0.50784 -0.50339 -0.50227 -0.50079 -0.49916 -0.49633 -0.49310 -0.48611 -0.47411 -0.45439 -0.44765 -0.44250 -0.41123 -0.39482 -0.39195 -0.36588 -0.33331 -0.30162 -0.17378 -0.14740 -0.10973 -0.08700 -0.07091 -0.06734 -0.06535 -0.06187 -0.05053 -0.02943 -0.02113 -0.01199 -0.00877 -0.00464 -0.00175 0.00072 0.00558 0.01160 0.02598 0.02737 0.03282 0.04101 0.05272 0.05877 0.06285 0.07258 0.07413 0.07688 0.08237 0.08429 0.09210 0.10671 0.11172 0.12417 0.12796 0.13811 0.13929 0.14676 0.15379 0.15759 0.16101 0.16877 0.17074 0.17718 0.19031 0.19509 0.20097 0.20527 0.20890 0.21736 0.21987 0.23023 0.24558 0.25693 0.26502 0.27232 0.28177 0.29001 0.29539 0.30561 0.32331 0.33518 0.34506 0.36421 0.38442 0.40496 0.41530 0.43653 0.47231 0.49854 0.50390 0.51269 0.51839 0.53471 0.57832 0.59353 0.62814 0.65700 0.66949 0.68287 0.70649 0.72003 0.74185 0.77136 0.78122 0.79338 0.80352 0.82548 0.83833 0.84015 0.86460 0.90184 0.90924 0.92881 0.94334 0.94772 0.96119 0.96425 0.97402 0.99412 0.99640 1.00992 1.02616 1.03294 1.05393 1.05734 1.08403 1.09603 1.11401 1.11915 1.14485 1.15577 1.21260 1.23366 1.34935 1.46556 1.67482 1.68502 22.19190 22.35552 22.41375 22.41745 22.42587 22.43553 22.44132 22.46707 22.50634 22.54978 22.57719 22.66657 31.30273 41.44954 41.45751 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.332361 -0.287480 -0.097711 -0.523738 -0.567134 -0.550318 -0.567311 0.362899 0.064930 -0.386083 0.268665 -0.250182 -0.344025 -0.505219 -0.531448 0.268605 0.290803 0.257217 0.263973 0.292434 0.270528 0.263901 0.265538 0.302738 0.274321 0.251860 0.249026 0.249815 0.265875 0.230091 0.235240 0.279045 0.237576 0.237685 0.260247 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.332361 -0.287480 -0.097711 0.035670 0.246490 0.249649 0.261607 0.362899 0.064930 -0.137058 0.268665 -0.000367 -0.078150 0.239157 0.204059 1.00000 -2.33924878e+00 2.94006450e-02 2.81356086e-01 1.82003061e+02 -1.25369026e+00 1.53596766e+02 1.05683134e+01 -3.02446076e+00 9.63210071e+01 -13.0307 -10.6780 -0.0008 -0.0004 0.0003 9.4521 35.8263 50.4844 76.3036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4285 50.4377 76.2830 88.5024 113.3324 122.8325 163.9857 178.6832 205.4321 217.4926 233.0977 246.0703 265.4920 268.2821 287.8283 289.9716 328.7268 356.4468 368.3395 410.4628 427.7247 458.6944 493.3773 529.0332 531.4107 554.5383 613.4022 678.3975 701.7923 749.3755 778.3725 791.5845 821.6243 886.6376 891.9040 908.8438 945.0587 952.7087 964.3486 968.3683 1047.2483 1050.6210 1082.7389 1099.6934 1108.4955 1111.1960 1111.4783 1148.1450 1152.6958 1179.4590 1191.6929 1200.5407 1222.1980 1240.4490 1253.9247 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1.0323 1.0318 1.0332 1.0391 1.0517 1.1053 1.1068 1.1012 1.0905 1.1047 1.1045 1.1045 1.1011 1.1056 1.1048 1.1058 1.1054 1.0902 1.0980 0.0020 0.0048 0.0059 0.0158 0.0263 0.0213 0.0278 0.0246 0.0735 0.0430 0.0602 0.0400 0.0822 0.0642 0.1025 0.1386 0.2902 0.3146 0.1778 0.2541 0.2296 0.3595 0.6562 0.7868 0.6923 0.7247 1.0409 1.3298 1.4482 0.6626 1.9754 0.7993 1.4657 0.7591 1.1046 1.8548 2.8046 1.5902 1.1118 0.7375 0.8247 2.1357 1.1810 1.0111 0.9978 0.9084 0.9002 1.0682 1.0855 1.1741 1.2090 1.8284 1.5410 1.6428 1.7044 2.8068 1.5887 1.5391 5.4360 1.3585 1.3786 1.5370 1.4387 1.4433 1.3400 1.4644 1.5166 1.9130 1.9547 1.4247 1.3467 1.3399 1.5303 1.3530 1.4412 1.4381 1.3943 8.7288 11.2548 5.4044 5.4852 5.5490 5.5623 5.6147 5.6954 6.1746 6.3065 6.3091 6.3021 6.4001 6.4121 6.4285 6.4149 6.4435 6.4506 6.4814 6.4944 6.4202 6.5425 0.0467 1.9431 6.2865 1.5897 9.8090 2.2100 0.3078 0.7248 3.0453 1.9126 4.9172 0.4131 3.3497 2.3367 1.4249 2.5791 4.5505 5.4356 0.1306 1.1177 0.1018 0.6015 5.8538 2.6453 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