Gaussian 09 GINC-KIMIK2154 CBGUSER 000124787 EM64L-G09RevD.01 26-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 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,15,8,7,9,6,10,12,11,4,5,2,3,1/E:(1,2,3)/CRV:8.3,9.3,13.1,14.1/rA:33OO1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s8;s2s4s6;s1;s1s3s5;s11;s11;s11;s6;s7;s7;s8;s8;s9;s9;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4519.inp" -scrdir="/scratch/" chk=000124787.chk nprocshared=12 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 000124787 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 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 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 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 13 14 14 14 15 15 15 11 12 10 12 9 10 23 6 12 24 7 10 16 8 17 18 9 19 20 21 22 13 14 15 25 26 27 28 29 30 31 32 33 1.432 1.3665 1.2328 1.2267 1.4512 1.3802 1.0155 1.4398 1.3818 1.016 1.5224 1.5248 1.0979 1.5201 1.0979 1.0964 1.5171 1.0968 1.0952 1.0946 1.0956 1.528 1.5272 1.528 1.0962 1.0968 1.0928 1.0961 1.0961 1.0949 1.0928 1.0965 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 10 6 6 12 5 5 5 7 7 10 6 6 6 8 8 17 7 7 7 9 9 19 4 4 4 8 8 21 2 2 4 1 1 1 13 13 14 1 1 3 11 11 11 25 25 26 11 11 11 28 28 29 11 11 11 31 31 32 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 10 23 23 12 24 24 7 10 16 10 16 16 8 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 6 6 13 14 15 14 15 15 3 5 5 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 115.8478 125.385 116.7817 116.8366 123.8829 118.5437 117.5638 110.8669 107.9362 108.3697 114.3232 108.8214 106.2841 109.6014 110.5826 110.1935 109.7989 109.9288 106.6966 109.0744 109.7748 110.5028 110.0785 110.039 107.3579 113.2002 107.7342 106.6468 110.8073 110.4079 107.8067 121.8021 121.827 116.1312 108.5549 107.5327 108.5659 110.6066 110.8897 110.5843 124.5829 109.8477 125.5694 110.9985 110.3714 114.6251 107.7841 107.1803 105.5209 110.743 110.7404 111.8869 106.4055 108.4337 108.4364 114.6266 110.408 110.928 105.6385 107.0735 107.813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 12 12 12 11 11 10 10 10 23 23 23 9 9 23 23 12 12 12 24 24 24 6 6 24 24 5 5 5 10 10 10 16 16 16 5 5 7 7 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 14 15 3 5 8 21 22 8 21 22 2 6 2 6 7 10 16 7 10 16 1 3 1 3 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 9 19 20 9 19 20 9 19 20 4 21 22 4 21 22 4 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 59.9964 179.691 -60.6348 0.0027 -179.9937 -27.3023 -150.1786 94.3075 164.5252 41.6488 -73.865 -170.0081 15.521 -1.8414 -176.3123 89.4601 -144.6166 -29.906 -89.3756 36.5477 151.2583 -179.9995 0.0041 -1.1532 178.8504 172.8866 51.7015 -66.016 50.6116 -70.5734 171.709 -68.0189 170.796 53.0785 34.7137 -150.8169 158.5742 -26.9564 -81.3675 93.1019 -61.2269 59.459 177.6828 60.4299 -178.8841 -60.6603 177.516 -61.7981 56.4257 48.9529 170.1107 -70.52 -71.5468 49.6109 168.9802 170.3257 -68.5165 50.8528 44.479 163.9191 -77.1205 -73.2765 46.1636 165.124 163.6613 -76.8986 42.0618 58.8529 -58.9449 179.9532 177.233 59.4351 -61.6667 -59.5278 -177.3256 61.5725 76.0499 -164.81 -45.3553 -43.1258 76.0143 -164.531 -166.2009 -47.0608 72.3939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7213 LenP2D= 23740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.14D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00370 0.00402 0.00482 0.00595 0.00803 0.01108 0.01285 0.01471 0.01736 0.01956 0.02435 0.02990 0.03030 0.03708 0.04081 0.04500 0.04638 0.05021 0.05309 0.05592 0.05603 0.05651 0.05695 0.05773 0.05775 0.05829 0.06122 0.06407 0.06675 0.07173 0.07691 0.07971 0.08121 0.08338 0.09520 0.09939 0.12057 0.14543 0.14960 0.15385 0.15795 0.15989 0.16000 0.16001 0.16003 0.16004 0.16016 0.16060 0.16227 0.16866 0.18049 0.18824 0.19339 0.21789 0.22408 0.24796 0.25002 0.25164 0.27707 0.28752 0.29269 0.29530 0.29929 0.30165 0.30818 0.31028 0.33809 0.33914 0.34002 0.34050 0.34074 0.34094 0.34104 0.34114 0.34129 0.34146 0.34215 0.34227 0.34280 0.34403 0.34723 0.35291 0.37716 0.38445 0.40857 0.45061 0.45137 0.47164 0.48686 0.54047 0.87922 0.91736 RFO step: Lambda=-3.70594014D-07. 1 2 3 0.00185947 0.00000178 0.00000000 0.00000100 0.00000049 0.00000049 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.87465 2.64862 2.40459 2.39152 2.80211 2.60632 1.93668 2.76442 2.60104 1.93850 2.92550 2.91576 2.10324 2.91428 2.09240 2.08350 2.91349 2.09237 2.08761 2.09040 2.09796 2.91473 2.90780 2.91424 2.08752 2.08915 2.08111 2.08557 2.08539 2.08784 2.08088 2.08906 2.08743 2.09795 2.22093 2.05151 1.98938 2.11539 2.03700 2.09216 1.99852 1.87066 1.90768 1.94548 1.86632 1.87135 1.88943 1.91454 1.89577 1.93657 1.94203 1.88512 1.93518 1.90747 1.93554 1.91915 1.89658 1.86876 1.95036 1.89943 1.89876 1.92796 1.91080 1.87475 2.12704 2.12226 2.03375 1.90920 1.77736 1.91227 1.94634 1.96368 1.94567 2.20361 1.90360 2.17596 1.92630 1.91186 1.93391 1.88790 1.90283 1.90025 1.92984 1.92930 1.91887 1.89157 1.89682 1.89668 1.93408 1.90971 1.92586 1.90103 1.90384 1.88856 1.08340 -3.13853 -1.07674 0.00451 3.14014 -0.34243 -2.47621 1.76936 3.03435 0.90057 -1.13705 -2.90304 0.25634 0.01044 -3.11336 1.18819 -2.92745 -0.90481 -2.24889 -0.08135 1.94129 3.04212 -0.10532 0.20521 -2.94223 3.11778 1.00234 -1.05449 0.99060 -1.12484 3.10151 -1.04949 3.11825 1.06142 0.38616 -2.77317 2.58571 -0.57362 -1.66044 1.46341 -1.09696 1.02135 3.07757 1.00479 3.12310 -1.10386 3.10425 -1.06062 0.99560 0.74906 2.86641 -1.35571 -1.36237 0.75498 2.81604 2.88061 -1.28523 0.77583 0.95394 3.03078 -1.15557 -0.99852 1.07832 -3.10803 3.08350 -1.12284 0.97400 1.06190 -1.03280 -3.12678 3.09635 1.00165 -1.09233 -0.97581 -3.07051 1.11870 1.16180 -3.02487 -0.94881 -0.96602 1.13050 -3.07663 3.11564 -1.07103 1.00503 -0.00002 0.00013 -0.00001 -0.00013 0.00003 0.00010 -0.00001 0.00004 0.00008 0.00007 0.00006 0.00004 0.00002 0.00009 0.00005 0.00001 0.00004 0.00004 0.00001 0.00003 0.00005 0.00005 -0.00001 0.00000 0.00001 0.00006 0.00003 0.00003 0.00002 0.00000 0.00006 0.00005 0.00001 0.00006 0.00000 -0.00001 0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00009 0.00008 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00005 0.00000 -0.00006 0.00000 -0.00001 0.00004 0.00003 0.00005 0.00000 0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00005 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00020 -0.00021 -0.00005 -0.00003 0.00005 0.00013 0.00000 0.00000 0.00018 0.00005 0.00012 0.00007 -0.00002 0.00007 0.00002 0.00002 0.00003 0.00002 0.00001 0.00003 0.00005 0.00006 -0.00013 -0.00003 -0.00001 0.00008 0.00003 0.00003 0.00002 0.00001 0.00006 0.00006 -0.00001 0.00006 -0.00002 -0.00010 0.00001 -0.00015 -0.00003 0.00007 -0.00014 0.00011 0.00004 0.00001 -0.00007 0.00007 0.00007 0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00006 -0.00003 -0.00002 0.00006 0.00002 0.00005 -0.00004 -0.00002 -0.00007 -0.00002 0.00006 -0.00004 0.00010 0.00000 -0.00025 0.00004 0.00002 0.00007 0.00008 -0.00005 -0.00003 0.00009 0.00013 0.00008 -0.00004 -0.00003 -0.00025 -0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00016 0.00008 -0.00029 0.00001 0.00002 0.00098 0.00107 0.00105 0.00012 0.00088 -0.00019 -0.00019 -0.00014 0.00036 0.00037 0.00041 0.00056 0.00022 0.00001 -0.00033 0.00116 0.00116 0.00132 0.00080 0.00080 0.00097 -0.00077 -0.00002 -0.00038 0.00036 -0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00011 -0.00008 -0.00008 -0.00031 0.00002 -0.00041 -0.00008 -0.00045 -0.00011 0.00012 0.00017 0.00015 0.00014 0.00019 0.00016 0.00010 0.00014 0.00012 -0.00001 0.00002 -0.00010 0.00000 0.00003 -0.00009 0.00001 0.00004 -0.00008 0.00014 0.00022 0.00005 0.00005 0.00014 -0.00003 -0.00009 -0.00001 -0.00018 -0.00039 -0.00036 -0.00040 -0.00026 -0.00023 -0.00027 -0.00014 -0.00010 -0.00015 -0.00046 -0.00070 -0.00053 -0.00042 -0.00067 -0.00049 -0.00055 -0.00080 -0.00062 -0.00039 0.00051 0.00001 -0.00013 -0.00003 0.00006 -0.00002 0.00006 -0.00013 0.00005 0.00005 0.00010 0.00005 0.00016 0.00010 0.00000 0.00003 0.00008 0.00001 0.00005 0.00007 0.00001 0.00012 0.00006 0.00003 0.00007 0.00007 0.00005 0.00004 -0.00002 0.00006 0.00006 0.00005 0.00014 0.00007 0.00012 0.00007 0.00042 0.00000 -0.00009 0.00005 -0.00008 0.00005 0.00011 0.00004 -0.00020 0.00005 0.00003 0.00005 -0.00014 0.00011 -0.00010 -0.00017 0.00007 0.00006 0.00003 0.00005 -0.00003 -0.00009 0.00004 0.00012 0.00005 -0.00008 -0.00005 0.00004 -0.00012 0.00008 0.00007 0.00008 0.00005 -0.00002 -0.00016 0.00002 0.00000 -0.00026 0.00026 0.00008 -0.00005 -0.00002 0.00013 0.00013 -0.00026 -0.00001 0.00000 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-0.00034 -0.00032 0.00056 0.00062 0.00043 0.00057 0.00064 0.00044 0.00058 0.00064 0.00044 0.00141 0.00167 0.00112 0.00121 0.00147 0.00092 0.00118 0.00144 0.00089 0.00002 0.00008 0.00003 0.00027 0.00033 0.00027 0.00017 0.00023 0.00017 -0.00069 -0.00107 -0.00079 -0.00066 -0.00105 -0.00077 -0.00065 -0.00103 -0.00076 2.87445 2.64893 2.40456 2.39135 2.80214 2.60651 1.93666 2.76448 2.60109 1.93860 2.92566 2.91593 2.10328 2.91451 2.09252 2.08352 2.91355 2.09247 2.08763 2.09048 2.09808 2.91480 2.90778 2.91427 2.08754 2.08930 2.08121 2.08564 2.08545 2.08784 2.08100 2.08918 2.08748 2.09815 2.22098 2.05153 1.98946 2.11567 2.03697 2.09214 1.99843 1.87069 1.90777 1.94560 1.86629 1.87123 1.88954 1.91458 1.89581 1.93638 1.94214 1.88502 1.93500 1.90751 1.93564 1.91924 1.89660 1.86871 1.95033 1.89949 1.89893 1.92797 1.91070 1.87463 2.12706 2.12219 2.03378 1.90936 1.77744 1.91207 1.94636 1.96355 1.94576 2.20369 1.90330 2.17619 1.92647 1.91194 1.93397 1.88799 1.90293 1.89974 1.92981 1.92932 1.91878 1.89152 1.89688 1.89675 1.93413 1.90998 1.92591 1.90055 1.90388 1.88863 1.08444 -3.13736 -1.07551 0.00489 3.14153 -0.34277 -2.47660 1.76899 3.03317 0.89934 -1.13825 -2.90400 0.25593 0.01028 -3.11297 1.18877 -2.92676 -0.90420 -2.24749 -0.07983 1.94272 3.04174 -0.10470 0.20399 -2.94246 3.11733 1.00204 -1.05472 0.99009 -1.12521 3.10122 -1.04991 3.11798 1.06122 0.38756 -2.77231 2.58710 -0.57277 -1.65910 1.46421 -1.09713 1.02120 3.07744 1.00463 3.12296 -1.10399 3.10390 -1.06096 0.99528 0.74962 2.86704 -1.35529 -1.36180 0.75562 2.81648 2.88118 -1.28459 0.77628 0.95535 3.03245 -1.15444 -0.99732 1.07979 -3.10711 3.08468 -1.12140 0.97489 1.06192 -1.03271 -3.12675 3.09661 1.00198 -1.09206 -0.97564 -3.07028 1.11887 1.16111 -3.02594 -0.94960 -0.96669 1.12945 -3.07740 3.11499 -1.07206 1.00428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000032 0.009086 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.259691e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 13 14 14 14 15 15 15 11 12 10 12 9 10 23 6 12 24 7 10 16 8 17 18 9 19 20 21 22 13 14 15 25 26 27 28 29 30 31 32 33 1.5212 1.4016 1.2725 1.2655 1.4828 1.3792 1.0248 1.4629 1.3764 1.0258 1.5481 1.543 1.113 1.5422 1.1072 1.1025 1.5418 1.1072 1.1047 1.1062 1.1102 1.5424 1.5387 1.5422 1.1047 1.1055 1.1013 1.1036 1.1035 1.1048 1.1012 1.1055 1.1046 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 9 9 10 6 6 12 5 5 5 7 7 10 6 6 6 8 8 17 7 7 7 9 9 19 4 4 4 8 8 21 2 2 4 1 1 1 13 13 14 1 1 3 11 11 11 25 25 26 11 11 11 28 28 29 11 11 11 31 31 32 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 10 23 23 12 24 24 7 10 16 10 16 16 8 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 4 6 6 13 14 15 14 15 15 3 5 5 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 120.2036 127.2497 117.5426 113.9833 121.2032 116.7116 119.8721 114.5069 107.1812 109.3018 111.4678 106.9321 107.2207 108.2561 109.6951 108.6198 110.9576 111.2702 108.0095 110.8777 109.2902 110.8983 109.9593 108.666 107.0722 111.7474 108.8293 108.7908 110.4639 109.4806 107.4154 121.8703 121.5966 116.525 109.3889 101.835 109.5648 111.5172 112.5108 111.4787 126.2574 109.0683 124.6734 110.3688 109.5418 110.8047 108.1687 109.0239 108.8766 110.5717 110.5405 109.9429 108.3788 108.6799 108.6716 110.8148 109.4185 110.3439 108.9208 109.0819 108.2067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 12 11 11 10 10 10 23 23 23 9 9 23 23 12 12 12 24 24 24 6 6 24 24 5 5 5 10 10 10 16 16 16 5 5 7 7 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 14 15 3 5 8 21 22 8 21 22 2 6 2 6 7 10 16 7 10 16 1 3 1 3 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 9 19 20 9 19 20 9 19 20 4 21 22 4 21 22 4 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 62.0744 -179.8247 -61.6929 0.2583 179.9167 -19.6196 -141.8765 101.3768 173.8557 51.5987 -65.1479 -166.3322 14.6874 0.5979 -178.3826 68.0785 -167.7306 -51.8419 -128.8517 -4.6608 111.228 174.3007 -6.0342 11.7574 -168.5775 178.6359 57.43 -60.418 56.7575 -64.4484 177.7036 -60.1314 178.6627 60.8148 22.1254 -158.8911 148.1504 -32.8661 -95.1363 83.8472 -62.8514 58.5189 176.3316 57.5704 178.9407 -63.2467 177.8606 -60.7691 57.0436 42.9181 164.2333 -77.6767 -78.0579 43.2573 161.3473 165.0467 -73.638 44.452 54.6566 173.6511 -66.209 -57.2112 61.7832 -178.0768 176.6715 -64.334 55.8059 60.8425 -59.1749 -179.1511 177.4076 57.3902 -62.5861 -55.9097 -175.9271 64.0966 66.5661 -173.3121 -54.3625 -55.3491 64.7726 -176.2778 178.5129 -61.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,8,7,9,6,10,12,11,4,5,2,3,1/E:(1,2,3)/CRV:8.3,9.3,13.1,14.1/rA:33OO1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s8;s2s4s6;s1;s1s3s5;s11;s11;s11;s6;s7;s7;s8;s8;s9;s9;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.525462 0.000000 2.296736 4.570014 0.000000 5.831029 2.284291 5.336347 0.000000 2.249155 2.733134 2.320758 3.607215 0.000000 3.628734 2.413921 2.904732 2.466500 1.439838 0.000000 4.393019 3.684798 3.553043 2.830458 2.439798 1.522448 0.000000 5.841743 4.151616 4.761860 2.478363 3.763331 2.486214 1.520087 0.000000 6.401609 3.630024 5.686496 1.451207 4.177146 2.918379 2.473776 1.517111 0.000000 4.554410 1.232752 4.226567 1.380219 2.397952 1.524750 2.560266 2.921260 2.516095 0.000000 1.432034 5.828002 2.701535 7.158335 3.570923 4.848172 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13223 0.85941 0.93860 0.88795 0.99412 1.25755 1.22520 0.15146 0.43963 0.40754 1.13245 0.85924 0.97038 0.84237 1.28650 1.08432 1.03319 0.42868 0.22294 0.37014 1.13242 0.85927 0.96609 0.84200 1.29318 1.06880 1.06103 0.42986 0.34046 0.29060 1.15914 0.83118 0.82679 0.68265 0.97325 0.97725 1.17708 0.10896 0.12196 0.46408 1.15904 0.83123 0.81740 0.70171 0.94432 1.14405 1.05957 0.09276 0.36155 0.27373 1.17424 0.81410 0.73491 0.54580 0.80789 0.89289 0.94513 0.02920 0.01566 0.18327 1.17424 0.81419 0.72530 0.60755 0.88617 0.89323 0.91023 0.09846 0.15495 0.16611 1.17421 0.81425 0.72451 0.61077 0.87263 0.89627 0.92623 0.05854 0.13549 0.18400 1.17426 0.81430 0.73491 0.60445 0.92066 0.79800 0.94409 0.15425 0.06121 0.20495 1.17448 0.81405 0.78925 0.23414 0.86840 0.89979 0.74285 0.12020 0.10495 0.17152 1.17445 0.81401 0.75438 0.39663 0.71546 0.90346 0.90188 -0.01433 -0.00541 -0.00605 1.17440 0.81426 0.79904 0.11134 0.85546 0.82330 0.83654 0.03920 0.11929 0.12194 1.17419 0.81427 0.72504 0.69295 0.92998 0.92829 0.87941 0.22744 0.23610 0.15313 1.17421 0.81423 0.72739 0.69534 0.90255 0.92120 0.90632 0.18944 0.21314 0.19180 1.17420 0.81427 0.72530 0.69166 0.93092 0.86573 0.94018 0.23361 0.13420 0.25302 0.51125 0.19672 0.51625 0.27596 0.51629 0.22480 0.51662 0.25969 0.51612 0.26176 0.52067 0.25119 0.52066 0.25854 0.49623 0.17980 0.49143 0.18121 0.51221 0.25890 0.51460 0.27379 0.51022 0.21067 0.51322 0.26243 0.51276 0.25707 0.51289 0.27423 0.51035 0.20959 0.51447 0.27180 0.51306 0.26736 -3.0479 -2.5000 2.1201 4.4760 -65.0421 -98.4045 -91.2225 5.8744 -1.0629 -0.4244 19.8476 -13.5148 -6.3328 5.8744 -1.0629 -0.4244 -81.4836 -11.8380 2.1162 -3.8145 4.3085 4.9147 -13.3049 6.6418 4.3541 -5.1306 -4228.4933 -799.6873 -351.6097 -86.2139 -21.1673 21.6828 7.2221 6.3364 1.9621 -920.8291 -879.1424 -186.4680 5.5448 -4.8843 -5.4224 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 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,8,7,9,6,10,12,11,4,5,2,3,1/E:(1,2,3)/CRV:8.3,9.3,13.1,14.1/rA:33OO1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s8;s2s4s6;s1;s1s3s5;s11;s11;s11;s6;s7;s7;s8;s8;s9;s9;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582687 0.000000 2.379936 4.898770 0.000000 5.915596 2.318319 5.332613 0.000000 2.262623 2.701932 2.340515 3.661600 0.000000 3.652177 2.461134 2.864514 2.486695 1.462867 0.000000 4.437814 3.689227 3.162724 2.835492 2.532864 1.548107 0.000000 5.878089 4.211167 4.410220 2.503965 3.843635 2.504141 1.542168 0.000000 6.553002 3.705923 5.520464 1.482813 4.330378 2.990414 2.539676 1.541755 0.000000 4.627827 1.272455 4.345304 1.379206 2.419542 1.542956 2.554553 2.939358 2.564509 0.000000 1.521198 6.081528 2.930132 7.356422 3.699656 4.990067 5.608826 7.046966 7.890155 6.093951 0.000000 1.401591 4.022353 1.265536 4.904251 1.376411 2.474021 3.173918 4.565225 5.376770 3.725134 2.534503 0.000000 2.500184 6.557601 3.083347 7.781939 4.294861 5.374343 6.110876 7.386095 8.316266 6.535752 1.542410 3.071145 0.000000 2.375270 6.611829 4.379808 8.203264 4.600068 6.019528 6.759765 8.231040 8.899148 6.880440 1.538741 3.720907 2.547108 0.000000 2.502686 6.897562 3.075918 7.818979 4.295593 5.432960 5.631486 7.091276 8.096460 6.691623 1.542150 3.071159 2.564879 2.546311 0.000000 3.976794 2.993058 2.797427 2.926416 2.110706 1.112989 2.153834 2.696872 3.353682 2.153201 5.159933 2.726253 5.217454 6.300218 5.691668 0.000000 4.565888 3.822654 3.716671 3.066423 2.784898 2.185867 1.107248 2.196769 2.781210 2.835007 5.769197 3.510330 6.522378 6.775024 5.676392 3.079224 0.000000 4.231336 4.552638 2.518376 3.892777 2.788374 2.168453 1.102542 2.197159 3.506671 3.496717 5.164308 2.918538 5.587763 6.459058 4.992189 2.467348 1.787868 0.000000 6.054906 4.487135 4.364923 2.912620 4.101683 2.715684 2.175418 1.107237 2.183670 3.257726 7.144657 4.685403 7.249411 8.405531 7.283538 2.433129 3.103307 2.534872 0.000000 6.591980 5.237639 4.979868 3.428452 4.700878 3.480968 2.194108 1.104718 2.165095 3.975887 7.660667 5.280473 8.043925 8.890199 7.499482 3.695537 2.571576 2.534736 1.778923 0.000000 7.502457 4.412734 6.343798 2.116883 5.272386 3.866654 3.487915 2.189337 1.106192 3.356154 8.821082 6.288772 9.128396 9.864310 9.060208 3.990972 3.844870 4.347617 2.430206 2.601188 0.000000 6.938822 4.171317 6.060214 2.119384 4.782346 3.620756 2.930412 2.179715 1.110191 3.149930 8.283557 5.847637 8.880305 9.220748 8.370830 4.208969 2.748628 3.894619 3.080022 2.399934 1.786423 0.000000 6.625741 2.471866 6.261467 1.024846 4.422469 3.397276 3.835172 3.443047 2.157417 2.025239 8.106544 5.730683 8.551735 8.834424 8.652093 3.814535 3.942539 4.906043 3.819908 4.280457 2.468469 2.546303 0.000000 2.395598 2.227234 3.238422 3.785620 1.025808 2.131038 3.320900 4.534015 4.721109 2.446066 3.914211 2.086447 4.610502 4.487204 4.712181 2.809400 3.382984 3.741778 4.845646 5.437591 5.657402 5.102291 4.349936 0.000000 2.706734 6.225168 3.564928 7.658389 4.317443 5.388466 6.366366 7.570947 8.357305 6.367376 2.187559 3.325895 1.104670 2.778941 3.519200 5.158646 6.827111 5.996887 7.375562 8.343131 9.122605 8.987181 8.342933 4.462814 0.000000 3.458176 7.650127 4.015757 8.878235 5.372373 6.454744 7.113446 8.390853 9.375681 7.637878 2.177608 4.114776 1.105531 2.803179 2.844727 6.283209 7.501785 6.513347 8.239153 8.993859 10.185941 9.925075 9.655278 5.674126 1.790002 0.000000 2.805999 6.470119 2.439610 7.400572 4.119367 4.958794 5.566981 6.736486 7.790877 6.254563 2.190545 2.844983 1.101278 3.506346 2.794900 4.659296 6.109728 4.936474 6.504943 7.343581 8.543648 8.411643 8.238589 4.652144 1.796165 1.795218 0.000000 2.606968 6.552143 4.737152 8.130402 4.639035 6.085841 6.719775 8.233567 8.813298 6.846441 2.186128 3.947126 3.507165 1.103634 2.769636 6.550076 6.554786 6.497833 8.549977 8.847822 9.832854 9.006367 8.722200 4.430573 3.784360 3.819558 4.350804 0.000000 2.591550 6.282189 4.734477 8.086996 4.621806 6.033758 6.992883 8.399259 8.938686 6.721431 2.185662 3.935514 2.781551 1.103540 3.505538 6.254743 7.068786 6.817992 8.517619 9.163624 9.860674 9.323965 8.632885 4.334625 2.556124 3.141830 3.788263 1.789920 0.000000 3.368933 7.699599 5.105572 9.259660 5.626688 7.015560 7.691344 9.161600 9.909073 7.943423 2.179016 4.633890 2.814645 1.104837 2.826211 7.232118 7.726086 7.292344 9.298469 9.775781 10.867029 10.237189 9.913565 5.573200 3.152228 2.618116 3.825581 1.794362 1.794192 0.000000 2.812123 6.821295 2.433710 7.445933 4.126006 5.028250 5.040839 6.416746 7.561475 6.423832 2.190350 2.849935 2.791484 3.505804 1.101153 5.190780 5.201370 4.254263 6.547926 6.746829 8.476525 7.877208 8.349408 4.759014 3.795642 3.174742 2.569040 3.781599 4.349508 3.832156 0.000000 3.458623 7.955485 4.013262 8.912964 5.373123 6.507132 6.689573 8.123599 9.174254 7.777903 2.175754 4.115784 2.846404 2.796907 1.105481 6.701692 6.746410 5.990005 8.273956 8.491436 10.124271 9.452559 9.748519 5.759507 3.855898 2.680489 3.184384 3.116355 3.819489 2.625130 1.795570 0.000000 2.707278 6.815001 3.548222 7.715740 4.312926 5.480916 5.558720 7.069364 7.975744 6.630413 2.186978 3.320383 3.518828 2.780485 1.104623 5.942841 5.387109 5.019768 7.425483 7.425651 8.999601 8.108203 8.510556 4.634665 4.352342 3.856699 3.796028 2.545764 3.777890 3.174332 1.796672 1.790352 0.000000 1.3972471 0.2627900 0.2373615 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7188 LenP2D= 23537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.42D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.708732477717 -725.637032576464 0.071699901253 -725.984367943312 -0.347335366848 -726.006123190098 -0.021755246785 -726.136375056700 -0.130251866603 -726.143518413437 -0.007143356737 -726.145213459752 -0.001695046315 -726.145406556073 -0.000193096322 -726.145417173097 -0.000010617024 -726.145333900909 0.000083272188 -726.145333552493 0.000000348416 -726.145334161101 -0.000000608607 -726.145334212488 -0.000000051387 -726.145334230151 -0.000000017663 -726.145334232513 -0.000000002362 -726.145334232683 -0.000000000171 -726.145334232697 -0.000000000013 -726.145334232708 -0.000000000011 -726.145334233 18 7.237361836445e+02 -3.831397440304e+03 1.314237154999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627396. IVT= 125752 IEndB= 125752 NGot= 2818572288 MDV= 2667214401 LenX= 2667214401 LenY= 2667179364 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19913139e+00 -9.83570604e-01 8.34104144e-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 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 -0.015789132 0.021554697 0.028932845 0.016279044 0.046833809 -0.000517587 -0.008496903 -0.030348292 -0.040806529 0.008335950 0.001569156 -0.005587652 0.017570228 0.002130892 0.006614972 0.007076702 -0.003662317 0.002377705 -0.002899776 -0.010708545 -0.000055940 -0.001021759 -0.002294201 -0.001161778 -0.013195864 -0.002432259 0.004067701 -0.022821685 -0.026916403 -0.004730850 0.029856437 -0.015069473 -0.018800980 -0.030905515 0.019616943 0.022735263 0.012722171 0.005382382 -0.014281707 -0.006551981 0.006069900 0.007520246 0.011091592 -0.015444293 0.001934538 0.002059373 -0.001556235 -0.006524079 0.000779619 0.002198047 0.006423674 0.005843655 -0.001876794 -0.001702858 -0.000567987 -0.000887177 -0.006822825 -0.004030774 -0.004539163 0.002165371 -0.007515568 -0.002849559 -0.001908672 -0.004077199 -0.007369126 0.010157767 -0.000653772 0.008015552 -0.000653736 0.001613304 0.005582588 0.000917235 -0.000689846 0.006711623 0.001252239 0.007235452 0.002208901 0.001397828 -0.005195689 -0.004338210 0.001349615 -0.000683668 -0.003573203 0.005644326 -0.000388902 0.006180119 -0.002056107 0.003301561 -0.002643646 -0.003266515 -0.004813062 0.002809456 -0.004324261 0.007166480 0.000306578 0.002504175 -0.000632485 -0.000661745 0.007206576 0.046833809 0.011898500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.169947621612 -726.170009892903 -0.000062271291 -726.170009363392 0.000000529512 -726.170108115851 -0.000098752460 -726.170107836695 0.000000279156 -726.170108324723 -0.000000488028 -726.170108410639 -0.000000085916 -726.170108417688 -0.000000007049 -726.170108418106 -0.000000000418 -726.170108418218 -0.000000000112 -726.170108418191 0.000000000028 -726.170108418199 -0.000000000008 -726.170108418 12 7.226803479215e+02 -3.793106870976e+03 1.295828699291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627396. IVT= 125752 IEndB= 125752 NGot= 2818572288 MDV= 2667214401 LenX= 2667214401 LenY= 2667179364 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.779491 -18.741573 -18.730222 -14.036937 -14.014947 -10.030717 -10.009519 -9.964760 -9.954686 -9.954011 -9.915921 -9.903665 -9.880997 -9.876490 -9.876083 -0.986138 -0.955524 -0.908163 -0.856868 -0.843413 -0.737414 -0.721970 -0.686615 -0.618273 -0.616299 -0.613931 -0.574224 -0.551145 -0.516140 -0.508707 -0.468816 -0.446324 -0.434937 -0.426067 -0.413940 -0.403639 -0.396688 -0.396115 -0.384162 -0.376077 -0.371442 -0.361597 -0.350348 -0.336179 -0.334578 -0.324243 -0.316614 -0.314679 -0.311529 -0.308170 -0.297288 -0.296379 -0.279903 -0.233437 -0.225678 -0.217067 -0.208677 -0.205868 -0.034146 0.003247 0.051517 0.058364 0.074763 0.090353 0.091809 0.106730 0.113032 0.119187 0.120385 0.126095 0.129527 0.131217 0.139396 0.140289 0.149297 0.166613 0.168261 0.170499 0.177299 0.178301 0.182800 0.190727 0.194649 0.206345 0.210251 0.213036 0.222864 0.228881 0.238687 0.248925 0.263237 0.272585 0.275310 0.277247 0.285296 0.288929 0.295923 0.299222 0.310877 0.319622 0.322302 0.338519 0.347670 0.362142 0.376180 0.377110 0.382093 0.387512 0.391506 0.398163 0.401740 0.414463 0.441548 0.442304 0.464733 0.469439 0.480833 0.489664 0.508757 0.518932 0.532218 0.544345 0.573644 0.602013 0.615127 0.637481 0.644630 0.672633 0.731698 0.765407 0.780865 0.801753 0.818201 0.836121 0.845925 0.852037 0.865011 0.891850 0.895986 0.908518 0.913201 0.927676 0.954868 0.966140 0.982677 0.995098 1.014656 1.036816 1.055135 1.064600 1.073092 1.087689 1.097352 1.133438 1.137102 1.144053 1.170213 1.188999 1.202756 1.233282 1.243755 1.256763 1.264541 1.303683 1.341831 1.394607 1.430417 1.504659 1.670640 1.699127 1.799483 22.375843 22.429880 22.499619 22.507275 22.574926 22.628944 22.633464 22.638766 22.651677 22.654127 31.465431 31.520684 41.548883 41.559797 41.571580 29.115881 29.117823 29.117630 22.045843 22.044797 15.959063 15.957356 15.962886 15.959464 15.958136 15.957675 15.956972 15.955596 15.955767 15.955788 2.391167 2.426404 2.725313 2.059523 2.052396 1.496855 1.552766 1.674518 1.388953 1.345658 1.549291 1.550313 1.717182 1.343001 1.569969 1.338641 1.516521 1.402041 1.196789 1.565847 1.349448 1.181839 1.367196 1.227855 1.643646 1.424163 1.847237 1.571037 1.189993 1.161281 1.552644 1.336364 1.154080 1.408409 1.300360 1.489460 1.310427 1.946660 2.323044 1.973170 2.180439 2.415962 2.101634 2.105100 2.362053 1.523442 1.966615 1.625531 1.158219 1.222534 1.166030 1.439167 1.303703 1.187938 1.269970 1.135364 1.190176 1.323133 1.239931 1.766374 1.271685 1.143731 1.242408 1.334367 0.864845 1.215118 1.633147 1.631426 1.736103 1.266956 1.297556 1.473164 1.633549 1.720908 1.467124 1.421015 1.751992 1.898129 1.837415 1.242742 1.387235 1.335162 1.340620 2.141537 1.288602 1.459882 2.148833 1.938289 1.575304 1.545322 1.377229 2.385936 2.289016 2.087566 2.225710 2.056433 2.295599 2.447294 2.328614 2.038219 2.491432 2.148358 2.600493 2.427940 2.321448 2.230137 1.942143 2.234841 2.137250 2.436284 2.306035 2.525082 2.192409 2.577044 2.539675 2.642793 2.800546 2.459185 2.622525 2.854563 3.056890 2.761084 2.923291 2.922311 2.832884 2.895112 2.725292 3.121833 2.997400 2.937413 2.873988 2.780284 2.879922 2.648726 2.688230 2.727435 2.643680 2.773038 2.655282 2.712124 2.593717 2.676891 2.718171 2.835333 2.831632 2.928042 2.718142 2.732816 2.987862 2.981825 3.332631 3.378589 3.637248 5.147468 5.136388 5.366496 57.401150 57.404832 57.417914 57.409196 57.399711 57.391597 57.398544 57.368218 57.396249 57.377848 80.073792 80.073390 105.844758 105.843305 105.845505 7.226803479215D+02 PT2683.300S 2017-08-26T21:04:38.000+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 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 -0.293710 -0.230209 -0.283703 -0.322336 -0.385359 -0.143100 -0.430420 -0.396897 -0.411081 0.080356 0.365513 0.305228 -0.760786 -0.735615 -0.763075 0.292035 0.207789 0.258906 0.223695 0.222128 0.228132 0.220792 0.323969 0.327363 0.228885 0.211619 0.279105 0.224359 0.230169 0.212878 0.280060 0.213736 0.219572 0.00000 -10.03072 -10.00952 -9.96476 -9.95469 -9.95401 -9.91592 -9.90366 -9.88100 -9.87649 -9.87608 -0.98614 -0.95552 -0.90816 -0.85687 -0.84341 -0.73741 -0.72197 -0.68662 -0.61827 -0.61630 -0.61393 -0.57422 -0.55114 -0.51614 -0.50871 -0.46882 -0.44632 -0.43494 -0.42607 -0.41394 -0.40364 -0.39669 -0.39612 -0.38416 -0.37608 -0.37144 -0.36160 -0.35035 -0.33618 -0.33458 -0.32424 -0.31661 -0.31468 -0.31153 -0.30817 -0.29729 -0.29638 -0.27990 -0.23344 -0.22568 -0.21707 -0.20868 -0.20587 -0.03415 0.00325 0.05152 0.05836 0.07476 0.09035 0.09181 0.10673 0.11303 0.11919 0.12038 0.12609 0.12953 0.13122 0.13940 0.14029 0.14930 0.16661 0.16826 0.17050 0.17730 0.17830 0.18280 0.19073 0.19465 0.20634 0.21025 0.21304 0.22286 0.22888 0.23869 0.24893 0.26324 0.27259 0.27531 0.27725 0.28530 0.28893 0.29592 0.29922 0.31088 0.31962 0.32230 0.33852 0.34767 0.36214 0.37618 0.37711 0.38209 0.38751 0.39151 0.39816 0.40174 0.41446 0.44155 0.44230 0.46473 0.46944 0.48083 0.48966 0.50876 0.51893 0.53222 0.54434 0.57364 0.60201 0.61513 0.63748 0.64463 0.67263 0.73170 0.76541 0.78086 0.80175 0.81820 0.83612 0.84592 0.85204 0.86501 0.89185 0.89599 0.90852 0.91320 0.92768 0.95487 0.96614 0.98268 0.99510 1.01466 1.03682 1.05513 1.06460 1.07309 1.08769 1.09735 1.13344 1.13710 1.14405 1.17021 1.18900 1.20276 1.23328 1.24376 1.25676 1.26454 1.30368 1.34183 1.39461 1.43042 1.50466 1.67064 1.69913 1.79948 22.37584 22.42988 22.49962 22.50728 22.57493 22.62894 22.63346 22.63877 22.65168 22.65413 31.46543 31.52068 41.54888 41.55980 41.57158 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 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 -18.77949 -18.74157 -18.73022 -14.03694 -14.01495 -10.03072 -10.00952 -9.96476 -9.95469 -9.95401 -9.91592 -9.90366 -9.88100 -9.87649 -9.87608 -0.98614 -0.95552 -0.90816 -0.85687 -0.84341 -0.73741 -0.72197 -0.68662 -0.61827 -0.61630 -0.61393 -0.57422 -0.55114 -0.51614 -0.50871 -0.46882 -0.44632 -0.43494 -0.42607 -0.41394 -0.40364 -0.39669 -0.39612 -0.38416 -0.37608 -0.37144 -0.36160 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13238 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0.85993 0.21353 0.23606 0.13210 1.17425 0.81424 0.72710 0.69649 0.90047 0.90350 0.90883 0.18399 0.19295 0.20204 1.17423 0.81430 0.72504 0.69857 0.92716 0.86598 0.92587 0.21445 0.14166 0.22629 0.50853 0.22901 0.51120 0.27851 0.50950 0.20904 0.51289 0.26662 0.51222 0.26566 0.51507 0.25800 0.51381 0.26359 0.49195 0.18345 0.47657 0.16650 0.50928 0.27038 0.50920 0.28412 0.50653 0.22495 0.50966 0.26305 0.50947 0.26121 0.50919 0.28957 0.50656 0.22524 0.50923 0.28368 0.50941 0.27163 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 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 -0.327418 -0.284238 -0.320114 -0.330338 -0.422450 -0.091698 -0.432201 -0.401805 -0.385437 0.111130 0.339632 0.300096 -0.713301 -0.703850 -0.713536 0.262462 0.210288 0.281466 0.220492 0.222124 0.226928 0.222601 0.324603 0.356935 0.220343 0.206674 0.268523 0.227285 0.229319 0.201249 0.268199 0.207084 0.218953 0.00000 -1.06574526e+00 -7.91338960e-01 1.58754982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7089 -2.0114 0.4035 3.3980 -61.0401 -98.9928 -92.0141 6.9651 0.1132 -4.3089 22.9756 -14.9772 -7.9985 6.9651 0.1132 -4.3089 -76.9681 -6.8265 -19.5523 -0.2199 -5.0322 0.2235 -9.3783 5.0316 -10.3955 -0.9123 -4308.4590 -830.6685 -369.0702 -54.2409 -20.5920 54.0063 -83.7614 58.0131 -69.7430 -962.1238 -899.5449 -199.5877 -17.7819 23.7676 3.7349 0 -726.1701084 1.721E-9 5.469E-5 17.0818119,-11.1351498,-5.946662,5.1783693,0.0841731,-3.2035545 C01 [X(C10H18N2O3)] -1.0657453 -0.791339 0.158755 @ 0.000099138 0.000038225 0.000036986 0.000003550 -0.000005523 -0.000034767 0.000026586 0.000129513 0.000052321 -0.000075619 0.000002530 0.000024643 0.000030604 0.000020280 -0.000047637 0.000033159 0.000062085 -0.000028248 0.000059633 -0.000017173 -0.000028284 -0.000068584 -0.000041851 0.000006224 0.000027837 0.000051278 -0.000015900 0.000060601 0.000059129 0.000078591 0.000004069 0.000090312 0.000008353 -0.000080471 -0.000348777 -0.000044233 -0.000020547 0.000092398 0.000060651 0.000000014 -0.000012058 -0.000021506 -0.000060456 0.000123180 0.000052554 -0.000021333 -0.000001907 -0.000017524 -0.000010513 -0.000018832 0.000042010 0.000010918 -0.000002971 0.000005114 0.000005170 0.000000532 -0.000037582 -0.000012422 -0.000006636 -0.000016942 -0.000039591 -0.000013142 0.000000745 -0.000015960 -0.000042044 0.000039233 -0.000004309 -0.000011551 -0.000005074 -0.000023116 0.000046626 0.000069211 0.000009653 0.000012686 -0.000006062 0.000040927 -0.000046493 -0.000057271 0.000018211 -0.000029762 -0.000042691 -0.000010938 -0.000006995 0.000032152 -0.000011471 0.000022234 0.000005689 -0.000000740 -0.000013540 -0.000010195 0.000000190 -0.000056737 -0.000057488 0.000023982 -0.000067735 -0.000049944 0.000001828 -0.000007280 0.000006875 196.11859999999996 AuxInfo=1/0/N:13,14,15,8,7,9,6,10,12,11,4,5,2,3,1/E:(1,2,3)/CRV:8.3,9.3,13.1,14.1/rA:33OO1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s8;s2s4s6;s1;s1s3s5;s11;s11;s11;s6;s7;s7;s8;s8;s9;s9;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000124787 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,15,8,7,9,6,10,12,11,4,5,2,3,1/E:(1,2,3)/CRV:8.3,9.3,13.1,14.1/rA:33OO1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s8;s2s4s6;s1;s1s3s5;s11;s11;s11;s6;s7;s7;s8;s8;s9;s9;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6359.inp" -scrdir="/scratch/" chk=000124787-Freq.chk nprocshared=12 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 000124787 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 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 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 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 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| 0.000336 0.000071 0.031949 0.010684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.474358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.4277105018 186 432 186 58 58 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 33 33 33 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 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,8,7,9,6,10,12,11,4,5,2,3,1/E:(1,2,3)/CRV:8.3,9.3,13.1,14.1/rA:33OO1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s8;s2s4s6;s1;s1s3s5;s11;s11;s11;s6;s7;s7;s8;s8;s9;s9;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582687 0.000000 2.379935 4.898770 0.000000 5.915597 2.318319 5.332613 0.000000 2.262622 2.701932 2.340515 3.661601 0.000000 3.652178 2.461133 2.864514 2.486695 1.462868 0.000000 4.437814 3.689227 3.162724 2.835492 2.532864 1.548106 0.000000 5.878089 4.211166 4.410220 2.503964 3.843636 2.504141 1.542169 0.000000 6.553002 3.705923 5.520464 1.482813 4.330378 2.990414 2.539677 1.541755 0.000000 4.627827 1.272455 4.345305 1.379207 2.419542 1.542955 2.554553 2.939357 2.564509 0.000000 1.521198 6.081528 2.930132 7.356422 3.699656 4.990067 5.608825 7.046967 7.890155 6.093951 0.000000 1.401590 4.022353 1.265537 4.904252 1.376411 2.474021 3.173918 4.565225 5.376770 3.725134 2.534503 0.000000 2.500184 6.557601 3.083347 7.781939 4.294861 5.374344 6.110876 7.386096 8.316266 6.535753 1.542411 3.071146 0.000000 2.375270 6.611828 4.379808 8.203264 4.600067 6.019529 6.759765 8.231040 8.899147 6.880440 1.538740 3.720907 2.547109 0.000000 2.502686 6.897562 3.075918 7.818979 4.295593 5.432961 5.631486 7.091276 8.096460 6.691623 1.542151 3.071159 2.564880 2.546311 0.000000 3.976794 2.993057 2.797428 2.926416 2.110707 1.112989 2.153834 2.696872 3.353682 2.153201 5.159933 2.726253 5.217454 6.300218 5.691669 0.000000 4.565887 3.822653 3.716671 3.066422 2.784898 2.185867 1.107248 2.196769 2.781210 2.835006 5.769197 3.510329 6.522378 6.775023 5.676392 3.079224 0.000000 4.231336 4.552638 2.518377 3.892777 2.788374 2.168453 1.102542 2.197159 3.506671 3.496717 5.164309 2.918539 5.587764 6.459058 4.992189 2.467348 1.787868 0.000000 6.054906 4.487135 4.364924 2.912619 4.101683 2.715684 2.175418 1.107236 2.183670 3.257725 7.144658 4.685403 7.249411 8.405531 7.283539 2.433129 3.103307 2.534872 0.000000 6.591980 5.237639 4.979869 3.428452 4.700878 3.480968 2.194109 1.104719 2.165095 3.975887 7.660668 5.280474 8.043926 8.890199 7.499483 3.695538 2.571577 2.534735 1.778924 0.000000 7.502458 4.412734 6.343799 2.116883 5.272387 3.866654 3.487916 2.189337 1.106192 3.356154 8.821082 6.288772 9.128396 9.864310 9.060209 3.990972 3.844870 4.347617 2.430206 2.601188 0.000000 6.938822 4.171317 6.060215 2.119383 4.782347 3.620756 2.930412 2.179715 1.110191 3.149930 8.283557 5.847637 8.880306 9.220748 8.370830 4.208969 2.748629 3.894619 3.080022 2.399934 1.786422 0.000000 6.625741 2.471866 6.261467 1.024846 4.422469 3.397275 3.835171 3.443047 2.157417 2.025239 8.106543 5.730683 8.551734 8.834424 8.652093 3.814535 3.942538 4.906043 3.819907 4.280457 2.468470 2.546303 0.000000 2.395598 2.227234 3.238422 3.785621 1.025808 2.131038 3.320899 4.534015 4.721109 2.446066 3.914211 2.086447 4.610502 4.487203 4.712181 2.809400 3.382983 3.741779 4.845646 5.437591 5.657402 5.102291 4.349936 0.000000 2.706734 6.225167 3.564928 7.658390 4.317443 5.388466 6.366366 7.570948 8.357306 6.367376 2.187559 3.325895 1.104670 2.778941 3.519200 5.158646 6.827111 5.996888 7.375562 8.343132 9.122605 8.987182 8.342933 4.462814 0.000000 3.458176 7.650126 4.015757 8.878235 5.372372 6.454745 7.113446 8.390853 9.375681 7.637879 2.177608 4.114776 1.105531 2.803179 2.844727 6.283210 7.501785 6.513348 8.239154 8.993860 10.185941 9.925075 9.655278 5.674126 1.790001 0.000000 2.805998 6.470119 2.439609 7.400572 4.119367 4.958794 5.566980 6.736486 7.790877 6.254563 2.190545 2.844982 1.101278 3.506346 2.794900 4.659296 6.109728 4.936474 6.504944 7.343582 8.543648 8.411643 8.238589 4.652143 1.796166 1.795218 0.000000 2.606967 6.552142 4.737151 8.130402 4.639034 6.085840 6.719774 8.233567 8.813298 6.846441 2.186127 3.947125 3.507165 1.103633 2.769636 6.550075 6.554785 6.497833 8.549976 8.847822 9.832854 9.006367 8.722199 4.430573 3.784360 3.819558 4.350804 0.000000 2.591550 6.282189 4.734476 8.086996 4.621805 6.033758 6.992882 8.399259 8.938685 6.721431 2.185661 3.935513 2.781551 1.103540 3.505538 6.254743 7.068785 6.817992 8.517618 9.163624 9.860674 9.323964 8.632884 4.334624 2.556123 3.141830 3.788263 1.789920 0.000000 3.368933 7.699599 5.105572 9.259661 5.626688 7.015561 7.691344 9.161601 9.909074 7.943423 2.179016 4.633891 2.814645 1.104838 2.826211 7.232118 7.726086 7.292345 9.298469 9.775781 10.867029 10.237189 9.913565 5.573200 3.152228 2.618116 3.825580 1.794362 1.794192 0.000000 2.812123 6.821295 2.433710 7.445933 4.126006 5.028251 5.040839 6.416746 7.561475 6.423833 2.190351 2.849935 2.791485 3.505804 1.101153 5.190780 5.201370 4.254264 6.547926 6.746829 8.476526 7.877209 8.349407 4.759014 3.795643 3.174743 2.569039 3.781599 4.349508 3.832157 0.000000 3.458623 7.955485 4.013261 8.912964 5.373123 6.507133 6.689573 8.123599 9.174254 7.777903 2.175755 4.115784 2.846404 2.796908 1.105481 6.701693 6.746410 5.990005 8.273956 8.491437 10.124271 9.452559 9.748519 5.759507 3.855898 2.680489 3.184383 3.116356 3.819490 2.625130 1.795570 0.000000 2.707278 6.815001 3.548222 7.715740 4.312926 5.480916 5.558720 7.069365 7.975744 6.630413 2.186978 3.320383 3.518828 2.780485 1.104623 5.942841 5.387109 5.019768 7.425483 7.425652 8.999602 8.108204 8.510556 4.634664 4.352342 3.856699 3.796027 2.545763 3.777890 3.174333 1.796672 1.790352 0.000000 C10H18N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,8,7,9,6,10,12,11,4,5,2,3,1/E:(1,2,3)/CRV:8.3,9.3,13.1,14.1/rA:33OO1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s4s8;s2s4s6;s1;s1s3s5;s11;s11;s11;s6;s7;s7;s8;s8;s9;s9;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3972472 0.2627900 0.2373615 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= 8001 NPrTT= 40272 LenC2= 7188 LenP2D= 23537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.42D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.753931253879 -725.631189408607 0.122741845272 -725.998033590129 -0.366844181522 -726.046646959784 -0.048613369655 -726.157487015564 -0.110840055780 -726.168272942644 -0.010785927080 -726.169718522431 -0.001445579788 -726.169985929362 -0.000267406930 -726.170015632952 -0.000029703591 -726.170134303082 -0.000118670129 -726.170134300283 0.000000002799 -726.170134506111 -0.000000205828 -726.170134561253 -0.000000055142 -726.170134581851 -0.000000020598 -726.170134583399 -0.000000001548 -726.170134583441 -0.000000000043 -726.170134583482 -0.000000000041 -726.170134583432 0.000000000050 -726.170134583 18 7.226803303164e+02 -3.793106983173e+03 1.295828807771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627708. IVT= 126064 IEndB= 126064 NGot= 2818572288 MDV= 2667214089 LenX= 2667214089 LenY= 2667179052 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511348. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.66D+02 5.31D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 8.04D+01 3.18D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 1.74D-01 3.61D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 5.30D-05 7.53D-04. 53 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 3.28D-09 6.22D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 3.04D-13 5.31D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 1.52D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.266 -5.966 124.748 -0.910 -1.882 97.689 238.602 -15.479 233.273 -2.954 -15.187 160.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.300S 2017-08-26T21:06:40.000+02:00 -18.77949 -18.74157 -18.73022 -14.03693 -14.01493 -10.03071 -10.00951 -9.96476 -9.95469 -9.95401 -9.91593 -9.90367 -9.88099 -9.87651 -9.87607 -0.98613 -0.95552 -0.90816 -0.85686 -0.84341 -0.73742 -0.72197 -0.68662 -0.61828 -0.61630 -0.61393 -0.57422 -0.55114 -0.51614 -0.50870 -0.46882 -0.44632 -0.43494 -0.42607 -0.41394 -0.40364 -0.39669 -0.39612 -0.38416 -0.37608 -0.37144 -0.36160 -0.35035 -0.33618 -0.33458 -0.32424 -0.31662 -0.31468 -0.31153 -0.30817 -0.29729 -0.29638 -0.27990 -0.23343 -0.22567 -0.21706 -0.20867 -0.20586 -0.03414 0.00325 0.05152 0.05836 0.07476 0.09035 0.09181 0.10672 0.11304 0.11919 0.12038 0.12610 0.12953 0.13122 0.13939 0.14029 0.14929 0.16661 0.16826 0.17050 0.17730 0.17830 0.18280 0.19073 0.19465 0.20634 0.21025 0.21304 0.22286 0.22890 0.23869 0.24893 0.26326 0.27258 0.27532 0.27724 0.28530 0.28892 0.29593 0.29922 0.31087 0.31962 0.32229 0.33852 0.34765 0.36213 0.37616 0.37710 0.38210 0.38751 0.39150 0.39817 0.40175 0.41448 0.44157 0.44229 0.46470 0.46943 0.48083 0.48966 0.50875 0.51894 0.53217 0.54434 0.57363 0.60203 0.61513 0.63750 0.64463 0.67263 0.73171 0.76541 0.78085 0.80176 0.81819 0.83613 0.84593 0.85203 0.86502 0.89186 0.89599 0.90852 0.91319 0.92767 0.95486 0.96613 0.98267 0.99508 1.01466 1.03681 1.05513 1.06460 1.07308 1.08769 1.09735 1.13343 1.13710 1.14405 1.17023 1.18899 1.20275 1.23329 1.24376 1.25676 1.26455 1.30368 1.34182 1.39460 1.43041 1.50467 1.67064 1.69913 1.79947 22.37585 22.42988 22.49962 22.50727 22.57492 22.62894 22.63346 22.63877 22.65168 22.65412 31.46544 31.52070 41.54889 41.55980 41.57158 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 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 -0.327365 -0.284214 -0.320110 -0.330277 -0.422432 -0.091861 -0.432075 -0.401959 -0.385390 0.111088 0.339567 0.300041 -0.713194 -0.703892 -0.713560 0.262518 0.210279 0.281462 0.220533 0.222142 0.226920 0.222593 0.324600 0.356931 0.220311 0.206651 0.268524 0.227284 0.229325 0.201243 0.268237 0.207108 0.218971 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 O O O N N C C C C C C C C C C -0.327365 -0.284214 -0.320110 -0.005677 -0.065501 0.170657 0.059667 0.040716 0.064123 0.111088 0.339567 0.300041 -0.017708 -0.046040 -0.019244 0.00000 1.06738170e+00 -7.19637854e-01 -3.61431780e-01 1.72265964e+02 -5.96613773e+00 1.24748012e+02 -9.09932031e-01 -1.88179937e+00 9.76891469e+01 -8.6038 -0.9198 0.0004 0.0004 0.0007 5.0933 38.6591 44.5881 63.8289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1349 44.4683 63.7926 83.0284 110.8917 130.8606 158.6736 181.7653 189.4618 207.4887 238.5369 248.4976 279.4418 296.4844 309.7430 332.2138 372.7814 397.8125 415.6408 434.5787 450.0854 493.8184 518.9232 623.8877 635.2213 657.3222 696.6828 706.4448 714.0837 744.5780 787.8599 836.8006 870.2180 890.4674 914.1034 915.6226 919.5235 954.1538 970.8427 999.2226 1030.7661 1032.8814 1069.9496 1097.7205 1117.3139 1151.3631 1163.4208 1182.7569 1199.1485 1219.0555 1254.7233 1256.3858 1270.6103 1284.4493 1310.7084 1322.1835 1347.0031 1351.8347 1372.6072 1376.1934 1395.6128 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