Gaussian 09 GINC-KIMIK2133 CBGUSER 000059663 EM64L-G09RevD.01 27-May-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 232.15069999999992 0 1 AuxInfo=1/0/N:15,11,12,10,13,9,14,8,7,16,17,18,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36O1O1O1NNCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s10;s11;s12;s7s13;s6;s1s4s6;s2s5s6;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9646.inp" -scrdir="/scratch/" chk=000059663.chk nprocshared=8 mem=31GB #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 000059663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 12 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 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 17 18 16 18 35 17 18 36 7 15 16 17 8 14 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 1.2324 1.2326 1.2324 1.3844 1.3871 1.0163 1.3844 1.387 1.0163 1.5343 1.5055 1.5225 1.5224 1.507 1.3455 1.5291 1.0962 1.0955 1.5344 1.0949 1.0985 1.532 1.0937 1.0983 1.5359 1.096 1.0983 1.5303 1.098 1.0973 1.5012 1.0956 1.0981 1.0838 1.0978 1.0999 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 16 16 18 17 17 18 7 7 7 15 15 16 6 6 8 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 13 13 27 12 12 12 14 14 29 7 7 13 6 6 6 32 32 33 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 35 35 18 36 36 15 16 17 16 17 17 8 14 14 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 13 31 31 32 33 34 33 34 34 4 6 6 5 6 6 4 5 5 127.4778 116.2646 116.2203 127.4788 116.2647 116.2181 109.3649 109.0828 109.1567 106.3264 106.0326 116.644 116.091 121.3042 122.5866 112.9556 110.8134 110.7855 108.7112 109.2319 103.9368 116.0242 110.7489 107.3534 109.2576 108.0202 104.7858 115.0901 111.4786 106.4305 110.1214 107.8309 105.284 115.0208 111.3076 107.0865 110.6268 106.3605 105.8316 115.5826 107.1291 109.9781 107.2131 110.3551 106.0641 114.1645 110.573 108.1428 111.3293 107.2184 104.878 125.7477 122.6582 111.5865 113.5404 110.0389 113.7316 104.82 109.2778 104.6927 121.7708 122.4301 115.7547 121.7595 122.4428 115.754 122.344 122.3489 115.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 18 18 35 35 16 16 35 35 18 18 36 36 17 17 36 36 15 15 16 16 17 17 7 7 7 16 16 16 17 17 17 7 7 15 15 17 17 7 7 15 15 16 16 6 6 6 14 14 14 6 6 8 8 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 29 29 30 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 14 8 14 8 14 32 33 34 32 33 34 32 33 34 1 4 1 4 1 4 2 5 2 5 2 5 9 19 20 9 19 20 13 31 13 31 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 7 31 7 31 7 31 175.8384 -6.5274 -1.8423 175.7919 179.8272 -1.3084 -2.4913 176.3732 -175.7767 6.5736 1.8666 -175.783 -179.8525 1.2831 2.5032 -176.3612 -177.4118 4.102 -61.5068 120.007 66.9934 -111.4928 60.6602 177.7818 -65.1361 -56.9887 60.1329 177.215 178.2351 -64.6434 52.4388 -44.3532 138.0298 73.4828 -104.1343 -168.5514 13.8316 44.3559 -138.0122 -73.3578 104.2741 168.5163 -13.8517 -87.924 34.3331 149.1608 90.5409 -147.202 -32.3742 179.1589 0.245 0.7724 -178.1414 -50.5309 74.7411 -171.4113 -173.9581 -48.6862 65.1615 73.2441 -161.484 -47.6363 -53.137 73.1931 -172.5159 -179.1659 -52.8358 61.4552 67.3853 -166.2846 -51.9936 101.7312 -25.0912 -140.3204 -25.2912 -152.1136 92.6572 -139.669 93.5086 -21.7205 -75.1621 165.4403 50.5971 52.0066 -67.391 177.7658 166.4818 47.0843 -67.759 76.2115 -50.2455 -164.5503 -164.437 69.1059 -45.1989 -49.3547 -175.8118 69.8835 -81.1592 97.8574 44.9031 -136.0802 159.0818 -21.9016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9669 LenP2D= 32295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00321 0.00369 0.00562 0.00647 0.00726 0.01073 0.01282 0.01410 0.01660 0.01679 0.01830 0.01883 0.01887 0.02338 0.02775 0.02994 0.03109 0.03343 0.03700 0.04006 0.04342 0.04591 0.04651 0.04924 0.05176 0.05271 0.05487 0.05730 0.05869 0.05941 0.06166 0.06636 0.07201 0.07790 0.08828 0.08866 0.08893 0.08928 0.09508 0.09666 0.09918 0.10485 0.12487 0.12740 0.13124 0.14005 0.15070 0.15414 0.15594 0.15961 0.15988 0.16023 0.16167 0.16269 0.18353 0.20408 0.22352 0.23179 0.23431 0.23781 0.24969 0.25009 0.25247 0.26694 0.28336 0.28486 0.28721 0.29166 0.29569 0.29642 0.29720 0.30570 0.32276 0.33475 0.33619 0.33815 0.33862 0.33867 0.33878 0.33885 0.33929 0.33958 0.34044 0.34085 0.34174 0.34243 0.34364 0.34631 0.35065 0.36544 0.40499 0.44708 0.44939 0.45020 0.46458 0.47591 0.48013 0.55903 0.87885 0.89815 0.90056 RFO step: Lambda=-1.36175948D-07. 1 2 3 0.00191824 0.00000189 0.00000000 0.00000109 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.37219 2.37500 2.37325 2.66526 2.65561 1.93843 2.66370 2.65631 1.93834 2.94667 2.93758 2.92784 2.92193 2.87901 2.57206 2.95435 2.09424 2.08952 2.92631 2.09227 2.09595 2.94252 2.09185 2.09411 2.93191 2.09892 2.09438 2.94591 2.09628 2.09463 2.87050 2.09491 2.09176 2.07165 2.08106 2.08758 2.08103 2.22839 2.03697 2.01689 2.22889 2.03766 2.01544 1.98999 1.86501 1.88120 1.86746 1.86666 1.99716 2.04592 2.11578 2.12140 2.00122 1.94221 1.89440 1.88899 1.88436 1.84549 2.02327 1.91625 1.87203 1.88605 1.90707 1.85185 2.02260 1.90809 1.86300 1.91251 1.90144 1.84774 2.02616 1.91689 1.89402 1.90681 1.86641 1.84430 2.02414 1.88836 1.90291 1.87640 1.90666 1.85825 2.00937 1.88926 1.88635 1.93062 1.88552 1.85628 2.19200 2.08151 2.00966 1.91668 1.92641 1.91875 1.88674 1.92896 1.88589 2.09025 2.14271 2.05019 2.09074 2.14096 2.05144 2.14407 2.14275 1.99629 -3.05912 0.09179 0.03358 -3.09869 3.12842 -0.00007 0.03523 -3.09325 3.05800 -0.09362 -0.02844 3.10312 -3.12757 0.00093 -0.04053 3.08797 3.11487 -0.01322 -1.10887 2.04623 1.04551 -2.08258 1.06080 3.13929 -1.06516 -0.99724 1.08125 -3.12320 3.13843 -1.06626 1.01247 -1.22145 1.91052 0.91664 -2.23457 2.98095 -0.17027 1.23066 -1.90059 -0.91610 2.23584 -2.98085 0.17108 -1.59969 0.55141 2.57521 1.52836 -2.60373 -0.57993 -3.10026 0.03425 0.05542 -3.09326 -0.81767 1.32516 -2.95324 -2.99705 -0.85421 1.15057 1.29613 -2.84422 -0.83944 -1.00921 1.16191 -3.13015 3.11533 -0.99674 0.99439 1.10773 -3.00434 -1.01321 1.74216 -0.43133 -2.43955 -0.42667 -2.60016 1.67481 -2.44074 1.66896 -0.33926 -1.20948 2.96491 0.95068 0.96918 -1.13962 3.12934 2.95743 0.84864 -1.16559 1.31189 -0.85831 -2.86207 -2.85609 1.25690 -0.74687 -0.84633 -3.01652 1.26290 -1.47664 1.67178 0.67169 -2.46307 2.69687 -0.43790 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00006 0.00005 -0.00003 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00005 -0.00008 0.00000 -0.00001 -0.00010 0.00001 -0.00001 -0.00005 0.00017 -0.00008 -0.00006 0.00007 0.00002 0.00007 0.00001 -0.00005 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00006 -0.00003 0.00001 -0.00004 -0.00002 -0.00005 0.00005 -0.00005 -0.00002 0.00008 -0.00009 0.00000 0.00016 -0.00006 -0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00001 0.00021 0.00006 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-0.00001 -0.00009 -0.00001 -0.00002 0.00010 0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00001 -0.00008 -0.00017 -0.00006 0.00024 0.00008 -0.00006 0.00013 -0.00007 -0.00002 0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00097 0.00126 0.00009 0.00038 -0.00163 0.00035 -0.00077 0.00122 0.00056 0.00150 -0.00033 0.00061 0.00013 -0.00185 0.00102 -0.00097 -0.00185 -0.00168 -0.00192 -0.00175 -0.00176 -0.00159 0.00033 0.00019 0.00014 0.00029 0.00015 0.00010 0.00042 0.00029 0.00024 -0.00086 -0.00116 -0.00100 -0.00130 -0.00119 -0.00149 0.00096 -0.00001 0.00108 0.00012 0.00125 0.00028 0.00069 0.00087 0.00088 0.00052 0.00070 0.00071 -0.00037 -0.00014 -0.00020 0.00004 -0.00039 -0.00030 -0.00029 -0.00052 -0.00044 -0.00042 -0.00055 -0.00046 -0.00045 0.00029 0.00031 0.00034 0.00022 0.00024 0.00027 0.00019 0.00020 0.00023 -0.00012 -0.00009 -0.00005 -0.00016 -0.00013 -0.00009 -0.00013 -0.00010 -0.00007 -0.00016 -0.00018 -0.00018 -0.00021 -0.00022 -0.00022 -0.00024 -0.00025 -0.00025 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 -0.00007 0.00016 -0.00007 0.00016 -0.00007 0.00024 0.00001 -0.00003 0.00002 -0.00007 -0.00006 0.00002 0.00000 -0.00018 0.00005 -0.00001 0.00010 0.00027 -0.00009 -0.00008 0.00007 0.00002 0.00006 -0.00002 -0.00005 0.00004 -0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00001 0.00006 0.00001 -0.00004 -0.00007 -0.00004 0.00002 -0.00003 -0.00009 0.00005 -0.00004 -0.00006 0.00003 -0.00002 0.00000 0.00004 0.00002 -0.00025 0.00014 0.00037 -0.00012 -0.00012 -0.00004 0.00021 0.00001 -0.00022 -0.00006 0.00004 0.00015 0.00018 -0.00024 -0.00009 -0.00017 0.00019 0.00008 0.00021 -0.00012 -0.00019 -0.00014 0.00017 0.00001 0.00009 -0.00003 -0.00011 0.00010 0.00002 -0.00007 0.00002 -0.00005 -0.00003 0.00005 -0.00005 0.00007 -0.00002 -0.00002 -0.00002 -0.00021 0.00005 -0.00009 0.00032 0.00005 -0.00013 0.00013 0.00005 -0.00018 -0.00004 -0.00011 0.00000 -0.00002 0.00035 -0.00018 0.00006 0.00010 -0.00016 0.00009 -0.00004 -0.00004 0.00002 -0.00002 -0.00002 0.00163 0.00214 0.00042 0.00093 -0.00164 0.00038 -0.00045 0.00158 0.00098 0.00149 -0.00025 0.00026 -0.00033 -0.00236 0.00088 -0.00114 -0.00244 -0.00223 -0.00264 -0.00242 -0.00240 -0.00218 0.00037 0.00025 -0.00004 0.00042 0.00030 0.00001 0.00060 0.00048 0.00019 -0.00172 -0.00225 -0.00200 -0.00253 -0.00225 -0.00278 0.00131 0.00078 0.00146 0.00093 0.00171 0.00119 0.00096 0.00119 0.00120 0.00075 0.00098 0.00098 -0.00066 -0.00021 -0.00043 0.00001 -0.00045 -0.00015 -0.00024 -0.00060 -0.00030 -0.00039 -0.00047 -0.00017 -0.00026 0.00042 0.00058 0.00054 0.00013 0.00029 0.00025 0.00031 0.00047 0.00043 0.00005 -0.00007 0.00000 -0.00015 -0.00027 -0.00020 -0.00006 -0.00017 -0.00011 -0.00045 -0.00041 -0.00040 -0.00034 -0.00030 -0.00028 -0.00039 -0.00035 -0.00034 0.00003 -0.00028 -0.00011 -0.00002 -0.00033 -0.00017 -0.00007 -0.00038 -0.00021 0.00043 0.00000 0.00059 0.00016 0.00065 0.00022 2.37216 2.37502 2.37318 2.66520 2.65563 1.93842 2.66352 2.65636 1.93833 2.94676 2.93785 2.92776 2.92185 2.87908 2.57208 2.95441 2.09421 2.08947 2.92635 2.09224 2.09597 2.94250 2.09182 2.09413 2.93192 2.09887 2.09438 2.94597 2.09629 2.09459 2.87043 2.09487 2.09178 2.07162 2.08098 2.08763 2.08099 2.22833 2.03701 2.01686 2.22889 2.03770 2.01546 1.98974 1.86515 1.88157 1.86734 1.86655 1.99712 2.04613 2.11579 2.12118 2.00116 1.94225 1.89455 1.88917 1.88412 1.84540 2.02310 1.91644 1.87211 1.88626 1.90695 1.85166 2.02246 1.90826 1.86300 1.91260 1.90141 1.84763 2.02625 1.91691 1.89395 1.90683 1.86635 1.84427 2.02419 1.88830 1.90298 1.87637 1.90663 1.85823 2.00916 1.88931 1.88626 1.93095 1.88557 1.85616 2.19213 2.08156 2.00948 1.91664 1.92630 1.91875 1.88672 1.92930 1.88571 2.09030 2.14281 2.05003 2.09083 2.14092 2.05140 2.14409 2.14272 1.99627 -3.05749 0.09393 0.03400 -3.09776 3.12677 0.00031 0.03478 -3.09168 3.05898 -0.09214 -0.02869 3.10338 -3.12790 -0.00143 -0.03965 3.08683 3.11243 -0.01545 -1.11151 2.04380 1.04312 -2.08476 1.06117 3.13954 -1.06520 -0.99682 1.08155 -3.12319 3.13904 -1.06578 1.01267 -1.22317 1.90828 0.91464 -2.23710 2.97869 -0.17305 1.23197 -1.89981 -0.91464 2.23677 -2.97914 0.17227 -1.59872 0.55260 2.57641 1.52911 -2.60275 -0.57894 -3.10092 0.03404 0.05498 -3.09325 -0.81812 1.32501 -2.95348 -2.99765 -0.85452 1.15018 1.29567 -2.84439 -0.83969 -1.00879 1.16249 -3.12961 3.11546 -0.99644 0.99465 1.10803 -3.00387 -1.01278 1.74221 -0.43139 -2.43955 -0.42682 -2.60043 1.67460 -2.44079 1.66879 -0.33937 -1.20994 2.96449 0.95028 0.96884 -1.13992 3.12905 2.95704 0.84828 -1.16593 1.31192 -0.85859 -2.86218 -2.85612 1.25656 -0.74703 -0.84640 -3.01690 1.26269 -1.47621 1.67178 0.67228 -2.46291 2.69752 -0.43768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.008893 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.622012e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 17 18 16 18 35 17 18 36 7 15 16 17 8 14 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 1.2553 1.2568 1.2559 1.4104 1.4053 1.0258 1.4096 1.4057 1.0257 1.5593 1.5545 1.5493 1.5462 1.5235 1.3611 1.5634 1.1082 1.1057 1.5485 1.1072 1.1091 1.5571 1.107 1.1082 1.5515 1.1107 1.1083 1.5589 1.1093 1.1084 1.519 1.1086 1.1069 1.0963 1.1013 1.1047 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 16 16 18 17 17 18 7 7 7 15 15 16 6 6 8 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 13 13 27 12 12 12 14 14 29 7 7 13 6 6 6 32 32 33 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 35 35 18 36 36 15 16 17 16 17 17 8 14 14 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 13 31 31 32 33 34 33 34 34 4 6 6 5 6 6 4 5 5 127.6773 116.7099 115.5591 127.7059 116.7494 115.4765 114.0181 106.8573 107.7847 106.9976 106.9519 114.4289 117.2224 121.2255 121.5475 114.6617 111.2805 108.5409 108.2314 107.966 105.7388 115.9251 109.7932 107.2594 108.0627 109.2671 106.1029 115.8866 109.3258 106.7418 109.5787 108.9443 105.8679 116.0902 109.8298 108.5193 109.2521 106.9372 105.6706 115.9748 108.195 109.0287 107.5096 109.2434 106.4699 115.1283 108.2467 108.0798 110.6165 108.0321 106.3572 125.5923 119.2616 115.145 109.8175 110.3754 109.9363 108.1023 110.5211 108.0536 119.7623 122.7682 117.4672 119.7906 122.6679 117.5389 122.8461 122.7705 114.3789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 18 18 35 35 16 16 35 35 18 18 36 36 17 17 36 36 15 15 16 16 17 17 7 7 7 16 16 16 17 17 17 7 7 15 15 17 17 7 7 15 15 16 16 6 6 6 14 14 14 6 6 8 8 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 29 29 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 14 8 14 8 14 32 33 34 32 33 34 32 33 34 1 4 1 4 1 4 2 5 2 5 2 5 9 19 20 9 19 20 13 31 13 31 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 7 31 7 31 7 -175.2748 5.2593 1.9241 -177.5418 179.2451 -0.0038 2.0187 -177.2302 175.2104 -5.3643 -1.6297 177.7956 -179.1964 0.0531 -2.322 176.9275 178.4691 -0.7574 -63.5333 117.2401 59.9034 -119.3231 60.7796 179.8682 -61.029 -57.1376 61.951 -178.9461 179.819 -61.0924 58.0105 -69.9838 109.4648 52.5198 -128.0316 170.7957 -9.7557 70.5119 -108.8956 -52.4886 128.104 -170.7903 9.8022 -91.6553 31.5935 147.5487 87.5685 -149.1826 -33.2274 -177.6319 1.9622 3.1752 -177.2307 -46.8491 75.9262 -169.2082 -171.7181 -48.9429 65.9227 74.2631 -162.9617 -48.0961 -57.8234 66.5724 -179.3442 178.4954 -57.1088 56.9746 63.4681 -172.1361 -58.0527 99.8186 -24.7131 -139.7757 -24.4464 -148.9781 95.9593 -139.8439 95.6244 -19.4381 -69.2983 169.8766 54.4697 55.5297 -65.2954 179.2977 169.4484 48.6234 -66.7836 75.1655 -49.1774 -163.9847 -163.6422 72.0149 -42.7924 -48.4909 -172.8338 72.3589 -84.605 95.7862 38.485 -141.1238 154.5192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,11,12,10,13,9,14,8,7,16,17,18,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36O1O1O1NNCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s10;s11;s12;s7s13;s6;s1s4s6;s2s5s6;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787078 0.000000 4.582354 4.582388 0.000000 2.287369 4.056001 2.296040 0.000000 4.055886 2.287406 2.296063 2.343505 0.000000 2.418545 2.418678 4.136949 2.462993 2.462891 0.000000 2.869977 2.871734 5.388251 3.638603 3.639353 1.534252 0.000000 3.362625 3.455646 5.487777 3.929560 3.969227 2.580407 1.506953 0.000000 4.719995 3.116606 5.733431 4.721414 4.018002 3.385030 2.531119 1.529121 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3.380434 4.251271 2.678290 3.118747 3.105444 0.000000 4.141814 4.746872 5.718438 4.349359 4.637988 3.489238 2.148265 1.105727 2.175590 2.985837 3.014319 3.336081 2.660653 2.665301 4.719401 3.780450 4.142486 4.802601 1.765096 0.000000 5.249399 2.924647 4.370841 4.167024 2.853477 3.421239 2.987674 2.200515 1.107180 2.164950 3.554148 4.499944 4.586341 3.991349 4.758115 4.194085 2.727330 3.646943 2.444182 3.079345 0.000000 5.807877 4.552925 5.445118 5.057764 4.389120 4.477111 3.508771 2.168695 1.109127 2.182110 2.911859 4.131022 4.308742 4.268369 5.865909 5.008266 4.258457 4.825192 2.516741 2.393456 1.771219 0.000000 5.833847 2.887417 6.401638 5.595366 4.340569 3.670498 2.829891 2.941388 2.181261 1.106960 2.192069 2.682816 3.277504 2.946475 4.385080 5.003897 3.363853 5.406533 3.867920 3.480172 2.470678 3.091356 0.000000 7.024276 4.073871 6.780381 6.428937 5.044306 5.015304 4.108290 3.549074 2.148165 1.108157 2.184718 3.468210 4.373372 4.405659 5.986830 6.129843 4.481831 6.023021 4.321202 3.921053 2.430071 2.456845 1.767533 0.000000 6.547750 5.610060 7.658935 6.661403 6.231469 5.305334 3.837348 3.092167 2.683266 2.198100 1.110703 2.185686 2.857042 3.711851 6.292966 6.083312 5.560269 6.794410 4.008781 2.585732 3.740566 2.592896 3.059324 2.768717 0.000000 7.657677 5.641356 8.539181 7.695421 6.797349 5.982116 4.661723 4.268415 3.458949 2.179266 1.108296 2.153452 3.542385 4.334275 6.734168 7.073377 5.975981 7.646205 5.271879 4.078455 4.261590 3.593897 2.760165 2.296403 1.768327 0.000000 7.080792 6.257503 9.251852 7.832024 7.483358 5.867626 4.429508 4.537716 4.542199 3.555004 2.170838 1.109304 2.168255 3.498910 6.274380 6.861131 6.419656 8.183175 5.608770 4.056183 5.491496 4.891569 3.714682 4.243452 2.532317 2.385230 0.000000 6.529291 4.817457 8.435715 7.105918 6.408192 4.855418 3.679949 4.167226 4.035438 2.845789 2.181097 1.108429 2.190390 2.771277 5.075180 6.122207 5.206750 7.314825 5.266511 4.129038 4.730687 4.725798 2.488073 3.561947 3.096665 2.518899 1.776618 0.000000 4.866487 5.586873 7.508089 5.817718 6.122235 4.299783 2.793187 2.802364 3.626373 3.571646 2.796235 2.177467 1.108580 2.173061 4.979429 4.841957 5.240674 6.451080 3.672755 2.054944 4.614374 3.985564 3.823511 4.597223 2.564784 3.752275 2.560541 3.090137 0.000000 5.326074 5.817990 8.496142 6.636631 6.832922 4.649944 3.388047 4.062368 4.810111 4.356962 3.541263 2.174049 1.106913 2.138597 4.767900 5.424029 5.687577 7.323626 4.986531 3.629599 5.663429 5.406364 4.203315 5.372625 3.765733 4.292432 2.364985 2.584115 1.773520 0.000000 3.917193 3.935807 6.944541 5.080964 5.087080 2.731706 2.124383 3.512651 4.343003 4.127944 4.179531 3.203872 2.219085 1.096270 2.459191 3.791287 3.801638 5.697558 4.274971 3.741319 4.789143 5.283585 3.517960 5.157075 4.684367 5.065865 4.016536 3.055037 3.050579 2.370196 0.000000 2.636281 3.971895 6.046658 4.015160 4.516128 2.188603 2.868423 4.308688 5.376759 5.643385 6.087272 5.362820 4.241773 2.851408 1.101251 2.696458 3.461746 4.832476 4.568485 4.806362 5.475597 6.342121 4.989005 6.612115 6.481949 7.048198 6.222687 5.223888 4.762172 4.381139 2.245778 0.000000 3.214250 3.198354 5.156529 3.600072 3.592955 2.198325 3.560261 4.821258 5.594827 5.970696 6.804218 6.372307 5.514619 4.004426 1.104700 2.747116 2.736979 4.035560 4.883057 5.618814 5.332190 6.605400 5.218569 6.756486 7.287167 7.707885 7.362047 6.103896 6.045881 5.861210 3.544761 1.785810 0.000000 3.973831 2.641203 6.054494 4.522886 4.022286 2.190114 2.872195 4.296823 4.859801 4.806409 5.486829 4.905164 4.275650 2.866047 1.101234 3.465920 2.702830 4.840131 4.758947 5.005245 4.787845 5.946612 3.911912 5.613362 6.139254 6.294019 5.875031 4.469761 5.038637 4.596578 2.246943 1.809896 1.785245 0.000000 2.500837 5.126877 2.532579 1.025771 3.279923 3.454591 4.289865 4.271187 5.290208 6.592519 7.456962 7.626890 6.602870 5.467949 4.431906 2.083738 3.877120 2.066615 3.368145 4.896647 5.007774 5.708723 6.538623 7.298581 7.333924 8.498303 8.558763 7.961296 6.381446 7.269239 5.849686 4.662077 4.341783 5.407400 0.000000 5.124758 2.501923 2.530297 3.279158 1.025725 3.452031 4.302057 4.251552 4.006188 4.873059 6.329183 6.910504 6.668058 5.496397 4.427796 3.876577 2.083387 2.066000 3.922827 5.340872 3.011820 4.652957 4.594376 5.068767 6.648768 7.046328 8.001545 6.857834 6.862097 7.581402 5.860356 5.400168 4.329682 4.669061 4.107173 0.000000 0.6976523 0.3088211 0.2722187 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 10440 NPrTT= 53082 LenC2= 9664 LenP2D= 32173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.07D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.751918119821 -839.353466357107 0.398451762715 -840.091203041016 -0.737736683910 -840.290960202858 -0.199757161842 -840.300211973365 -0.009251770507 -840.301375457176 -0.001163483811 -840.301684594360 -0.000309137185 -840.301711759706 -0.000027165346 -840.301714720919 -0.000002961213 -840.301850840712 -0.000136119793 -840.301850775812 0.000000064900 -840.301851257905 -0.000000482094 -840.301851509726 -0.000000251821 -840.301851537801 -0.000000028074 -840.301851540753 -0.000000002953 -840.301851540844 -0.000000000091 -840.301851540897 -0.000000000053 -840.301851540864 0.000000000034 -840.301851541 18 8.374413686657e+02 -4.819163894941e+03 1.712129013780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82710516e-01 3.00217542e-02 -2.36021527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 6 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 -0.002806862 0.029600195 0.016009357 -0.017113553 -0.021572931 -0.020521780 0.032603362 -0.014666216 0.006784512 0.005156390 0.005447856 0.005531046 -0.000414472 -0.008935827 -0.003494214 -0.022746464 0.001013753 0.008101835 0.006169337 0.000398216 0.006298698 0.001628338 0.005596197 0.000223024 -0.003803630 -0.009238960 0.004081280 0.002001987 -0.006489525 0.004427780 -0.004056647 -0.003470218 -0.009021475 -0.008904178 0.000137218 0.007421712 0.000815479 0.008377338 -0.001799249 -0.009226654 0.002699482 -0.000152985 0.020206165 0.016026549 -0.033196880 -0.006211193 -0.018689625 -0.012007436 0.007860241 0.018590108 0.012337255 -0.010078432 0.004704753 -0.001686912 0.007908649 0.000336343 0.003880030 -0.006846118 0.003678586 0.000363332 0.005639154 -0.003702556 -0.003559008 -0.002218577 -0.002261245 0.007282703 0.004173115 0.003037443 -0.005361029 0.000307507 -0.007391865 0.000332671 -0.000061753 0.003440097 0.007543677 -0.006548394 -0.003368568 0.000465662 -0.007874295 0.002723052 -0.000477037 0.002338198 -0.002379009 -0.005771518 -0.000889691 -0.001895727 0.009036597 -0.003427507 0.004846738 -0.003101671 0.006935843 0.000777018 -0.006605649 -0.003856477 0.000975282 0.004963868 0.006884025 -0.000314668 -0.002720996 -0.005031329 -0.003018112 0.002066129 0.007161979 0.002054629 0.004080874 0.004326459 -0.007065802 -0.001754203 0.033196880 0.009232338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.318449388513 -840.318590566154 -0.000141177642 -840.318590042277 0.000000523878 -840.318701635970 -0.000111593693 -840.318698528379 0.000003107591 -840.318702746664 -0.000004218285 -840.318702741427 0.000000005237 -840.318702755449 -0.000000014023 -840.318702757121 -0.000000001672 -840.318702757493 -0.000000000372 -840.318702757548 -0.000000000055 -840.318702757509 0.000000000039 -840.318702758 12 8.362727443093e+02 -4.778456838277e+03 1.692420340589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85912 0.97795 0.85633 1.19808 1.04323 1.12994 0.40794 0.20764 0.38119 1.13253 0.85912 0.97582 0.86405 1.12363 1.21247 1.03667 0.36132 0.35192 0.28538 1.13254 0.85915 0.97840 0.84947 1.04623 1.22460 1.10288 0.29215 0.38075 0.35345 1.15919 0.83104 0.83194 0.72366 1.06037 0.98020 1.08336 0.27034 0.09329 0.34257 1.15918 0.83102 0.83080 0.73054 1.05044 1.01362 1.06039 0.22067 0.23223 0.25004 1.17432 0.81381 0.72363 0.61788 0.87914 0.84716 0.87865 0.11238 0.01591 0.02449 1.17444 0.81388 0.75031 0.39932 0.86031 0.83648 0.85748 -0.14392 0.08773 -0.13930 1.17425 0.81413 0.71673 0.71701 0.92613 0.87097 0.88091 0.22055 0.11225 0.16127 1.17433 0.81418 0.72573 0.63586 0.89051 0.84872 0.90291 0.13247 0.13126 0.15783 1.17430 0.81423 0.72282 0.64010 0.84858 0.90512 0.90151 0.06423 0.15069 0.17381 1.17432 0.81425 0.72445 0.63197 0.88312 0.87159 0.89205 0.11916 0.10096 0.15378 1.17434 0.81423 0.72693 0.62420 0.88530 0.85144 0.90217 0.16924 0.06354 0.18901 1.17427 0.81419 0.72273 0.66980 0.86412 0.89296 0.91330 0.11785 0.12800 0.17067 1.17443 0.81397 0.74858 0.57366 0.89181 0.80643 0.88876 0.01195 0.22291 0.19472 1.17422 0.81427 0.72379 0.74007 0.93705 0.92208 0.85595 0.25713 0.19653 0.14665 1.17458 0.81389 0.79067 0.28101 0.80538 0.85970 0.79767 0.11482 0.04682 0.15234 1.17458 0.81388 0.79202 0.27902 0.77744 0.89857 0.78694 0.09365 0.14205 0.08212 1.17446 0.81445 0.79681 0.12923 0.83220 0.85241 0.81912 0.10584 0.17178 0.14561 0.51610 0.27027 0.51395 0.26668 0.51829 0.26747 0.51430 0.27338 0.51198 0.25237 0.51544 0.28844 0.51349 0.30157 0.51522 0.28651 0.51490 0.28307 0.51361 0.27618 0.51284 0.28598 0.51411 0.28390 0.51968 0.23619 0.50699 0.23327 0.51047 0.26145 0.50730 0.23724 0.47978 0.15461 0.48009 0.15605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C 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 -0.193954 -0.202917 -0.219631 -0.375954 -0.378925 -0.087376 0.503267 -0.594182 -0.413816 -0.395375 -0.365668 -0.400413 -0.467903 -0.327200 -0.767742 0.163127 0.159733 0.158089 0.213631 0.219366 0.214239 0.212323 0.235656 0.196123 0.184934 0.198271 0.202034 0.210210 0.201177 0.201989 0.244136 0.259746 0.228079 0.255463 0.365604 0.363861 0.00000 -7.28145992e-01 -2.70702861e-02 2.74699620e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8508 -0.0688 0.0698 1.8534 -107.9885 -115.6179 -109.3228 1.1458 -5.5625 -3.5493 2.9879 -4.6415 1.6536 1.1458 -5.5625 -3.5493 -16.7398 -40.3279 11.3024 -3.8490 28.3739 -21.0292 8.8877 20.8407 -9.2885 16.6715 -3851.1711 -1348.4308 -810.1268 104.7096 -119.4701 -90.4385 54.9600 -33.4256 62.9161 -844.5202 -759.0804 -363.0197 98.6195 -34.5588 20.5964 0 -840.3187028 4.737E-9 2.684E-5 2.2214121,-3.4508189,1.2294068,0.8518838,-4.1355856,-2.6387822 C01 [X(C13H18N2O3)] -0.728146 -0.0270703 0.02747 @ 0.000025621 0.000012349 -0.000013728 0.000004985 -0.000003220 -0.000023396 -0.000011180 0.000013217 -0.000032755 -0.000016084 0.000018932 -0.000020770 -0.000000329 0.000033112 -0.000102322 0.000073772 -0.000051321 0.000066691 0.000009157 0.000029545 -0.000009178 -0.000021159 0.000008792 0.000018979 -0.000005977 0.000010852 -0.000006843 0.000000483 0.000017643 -0.000017107 0.000007578 0.000018782 0.000021088 -0.000004377 -0.000014881 -0.000024991 0.000036491 0.000016358 0.000005412 -0.000000745 -0.000009060 0.000017942 -0.000073225 0.000060154 -0.000044408 -0.000012682 -0.000021601 -0.000041249 0.000004953 -0.000054831 0.000083029 -0.000011794 -0.000048081 0.000100036 -0.000023291 0.000016807 0.000011344 -0.000001298 -0.000017393 -0.000005612 -0.000000111 -0.000002626 0.000020042 -0.000004292 -0.000014107 0.000010782 -0.000013316 -0.000010543 0.000000757 -0.000011827 -0.000003576 -0.000002238 -0.000002066 0.000007482 -0.000006454 -0.000006459 0.000006020 0.000001953 -0.000006572 0.000008329 -0.000002460 0.000001692 0.000013732 0.000002116 -0.000015937 0.000012058 -0.000009099 -0.000003805 0.000011385 -0.000007378 -0.000006880 0.000008284 -0.000004474 0.000022589 -0.000021872 0.000006753 0.000026150 -0.000003641 -0.000008064 0.000028065 -0.000028063 0.000000515 0.000008757 -0.000011877 0.000004376 0.000003111 -0.000007141 0.000010712 232.15069999999992 AuxInfo=1/0/N:15,11,12,10,13,9,14,8,7,16,17,18,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36O1O1O1NNCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s10;s11;s12;s7s13;s6;s1s4s6;s2s5s6;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000059663 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:15,11,12,10,13,9,14,8,7,16,17,18,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36O1O1O1NNCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s10;s11;s12;s7s13;s6;s1s4s6;s2s5s6;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11097.inp" -scrdir="/scratch/" chk=000059663-Freq.chk nprocshared=8 mem=31GB #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 000059663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 12 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 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 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 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 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| 0.000332 0.000081 0.060275 0.024641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.183131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.4450522850 216 504 216 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,11,12,10,13,9,14,8,7,16,17,18,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36O1O1O1NNCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s10;s11;s12;s7s13;s6;s1s4s6;s2s5s6;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873694 0.000000 4.642804 4.643036 0.000000 2.307113 4.104410 2.338059 0.000000 4.102634 2.307971 2.337551 2.362509 0.000000 2.466095 2.463366 4.253064 2.530907 2.528451 0.000000 3.074141 3.093628 5.143060 3.474337 3.481398 1.559308 0.000000 3.750618 3.722518 4.826498 3.571104 3.555260 2.631721 1.523509 0.000000 5.154339 3.519642 5.113530 4.505242 3.662209 3.521675 2.598631 1.563374 0.000000 6.065837 3.658168 6.426950 5.727223 4.630233 4.148008 3.080730 2.637984 1.548537 0.000000 6.564593 4.961575 7.667619 6.673734 5.963778 4.988909 3.605147 3.212554 2.632116 1.557113 0.000000 6.242153 5.155785 8.225209 6.849635 6.395339 4.833099 3.429706 3.620058 3.611759 2.637552 1.551502 0.000000 4.938347 5.039357 7.622947 5.920116 5.960122 3.989868 2.562519 3.043726 3.707178 3.324905 2.637419 1.558910 0.000000 3.776125 3.823828 6.483925 4.705714 4.723274 2.546455 1.361074 2.518619 3.400662 3.319244 3.341991 2.597825 1.519006 0.000000 2.934977 2.930075 5.375979 3.621276 3.618792 1.554502 2.611730 4.005429 4.840370 5.115437 5.811845 5.300918 4.414078 2.908958 0.000000 1.255311 3.777022 3.661743 1.410395 2.852276 1.549348 2.496616 3.092459 4.285887 5.262539 6.013110 5.906530 4.828866 3.535532 2.495014 0.000000 3.775788 1.256795 3.660846 2.852588 1.409568 1.546220 2.509003 3.073666 3.285274 3.897408 5.127330 5.317434 4.884263 3.562727 2.491767 2.602454 0.000000 3.634113 3.635571 1.255872 1.405290 1.405659 2.997618 3.959005 3.852763 4.301732 5.533182 6.727373 7.142129 6.484205 5.278632 4.153769 2.527236 2.527135 0.000000 3.388742 4.034152 3.960741 2.792358 3.179533 2.741193 2.185126 1.108222 2.180912 3.555554 4.249361 4.719753 4.035251 3.380434 4.251270 2.678290 3.118747 3.105444 0.000000 4.141814 4.746873 5.718438 4.349359 4.637988 3.489238 2.148266 1.105727 2.175590 2.985837 3.014319 3.336081 2.660654 2.665302 4.719401 3.780451 4.142486 4.802601 1.765096 0.000000 5.249399 2.924647 4.370842 4.167024 2.853478 3.421239 2.987675 2.200516 1.107181 2.164951 3.554149 4.499944 4.586342 3.991350 4.758115 4.194085 2.727330 3.646944 2.444183 3.079346 0.000000 5.807877 4.552925 5.445118 5.057763 4.389120 4.477111 3.508771 2.168695 1.109127 2.182110 2.911859 4.131022 4.308742 4.268369 5.865908 5.008266 4.258457 4.825192 2.516741 2.393456 1.771219 0.000000 5.833847 2.887416 6.401638 5.595366 4.340569 3.670498 2.829892 2.941388 2.181261 1.106961 2.192069 2.682816 3.277505 2.946476 4.385079 5.003897 3.363853 5.406534 3.867919 3.480173 2.470678 3.091356 0.000000 7.024276 4.073870 6.780381 6.428937 5.044306 5.015303 4.108289 3.549073 2.148165 1.108156 2.184718 3.468210 4.373372 4.405659 5.986829 6.129842 4.481830 6.023021 4.321201 3.921053 2.430071 2.456846 1.767532 0.000000 6.547750 5.610060 7.658935 6.661403 6.231470 5.305333 3.837348 3.092167 2.683266 2.198099 1.110702 2.185686 2.857041 3.711851 6.292966 6.083312 5.560269 6.794411 4.008781 2.585732 3.740566 2.592897 3.059324 2.768717 0.000000 7.657677 5.641357 8.539181 7.695421 6.797349 5.982116 4.661724 4.268414 3.458949 2.179266 1.108296 2.153452 3.542385 4.334276 6.734168 7.073376 5.975980 7.646206 5.271878 4.078455 4.261590 3.593897 2.760166 2.296403 1.768326 0.000000 7.080792 6.257503 9.251852 7.832024 7.483358 5.867626 4.429509 4.537716 4.542198 3.555004 2.170838 1.109304 2.168255 3.498910 6.274380 6.861131 6.419656 8.183176 5.608769 4.056183 5.491496 4.891569 3.714682 4.243452 2.532317 2.385230 0.000000 6.529291 4.817457 8.435716 7.105917 6.408193 4.855418 3.679950 4.167226 4.035438 2.845789 2.181097 1.108429 2.190390 2.771277 5.075180 6.122207 5.206750 7.314826 5.266511 4.129039 4.730688 4.725798 2.488073 3.561947 3.096665 2.518899 1.776618 0.000000 4.866487 5.586873 7.508089 5.817718 6.122235 4.299783 2.793187 2.802364 3.626373 3.571646 2.796235 2.177467 1.108579 2.173061 4.979429 4.841957 5.240674 6.451081 3.672754 2.054944 4.614375 3.985564 3.823511 4.597222 2.564784 3.752275 2.560541 3.090137 0.000000 5.326074 5.817990 8.496143 6.636632 6.832922 4.649945 3.388047 4.062368 4.810111 4.356962 3.541263 2.174050 1.106914 2.138597 4.767900 5.424030 5.687578 7.323627 4.986531 3.629599 5.663430 5.406364 4.203316 5.372625 3.765733 4.292432 2.364986 2.584115 1.773520 0.000000 3.917193 3.935807 6.944541 5.080964 5.087079 2.731706 2.124383 3.512651 4.343003 4.127944 4.179531 3.203872 2.219085 1.096269 2.459190 3.791287 3.801639 5.697558 4.274971 3.741320 4.789143 5.283585 3.517960 5.157075 4.684367 5.065865 4.016536 3.055037 3.050579 2.370197 0.000000 2.636281 3.971895 6.046658 4.015160 4.516128 2.188603 2.868423 4.308688 5.376759 5.643385 6.087272 5.362820 4.241773 2.851407 1.101252 2.696458 3.461747 4.832476 4.568485 4.806363 5.475598 6.342121 4.989005 6.612115 6.481948 7.048197 6.222687 5.223888 4.762172 4.381139 2.245777 0.000000 3.214250 3.198354 5.156529 3.600071 3.592954 2.198325 3.560261 4.821258 5.594827 5.970696 6.804218 6.372307 5.514620 4.004426 1.104700 2.747115 2.736979 4.035560 4.883057 5.618815 5.332190 6.605400 5.218569 6.756486 7.287167 7.707885 7.362047 6.103896 6.045881 5.861210 3.544761 1.785810 0.000000 3.973831 2.641203 6.054495 4.522886 4.022286 2.190115 2.872195 4.296823 4.859801 4.806410 5.486829 4.905164 4.275650 2.866047 1.101234 3.465921 2.702831 4.840131 4.758947 5.005246 4.787845 5.946612 3.911912 5.613361 6.139253 6.294019 5.875031 4.469760 5.038637 4.596579 2.246942 1.809896 1.785246 0.000000 2.500837 5.126877 2.532579 1.025771 3.279923 3.454591 4.289865 4.271187 5.290208 6.592519 7.456962 7.626890 6.602870 5.467949 4.431905 2.083738 3.877121 2.066615 3.368146 4.896647 5.007774 5.708723 6.538623 7.298581 7.333924 8.498303 8.558763 7.961296 6.381446 7.269239 5.849686 4.662077 4.341783 5.407401 0.000000 5.124759 2.501924 2.530297 3.279158 1.025726 3.452031 4.302057 4.251553 4.006189 4.873059 6.329184 6.910503 6.668059 5.496397 4.427796 3.876577 2.083387 2.066001 3.922827 5.340873 3.011820 4.652957 4.594376 5.068767 6.648768 7.046328 8.001545 6.857835 6.862097 7.581403 5.860356 5.400169 4.329682 4.669062 4.107173 0.000000 C13H18N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,11,12,10,13,9,14,8,7,16,17,18,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:36O1O1O1NNCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s10;s11;s12;s7s13;s6;s1s4s6;s2s5s6;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6976523 0.3088211 0.2722187 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= 10440 NPrTT= 53082 LenC2= 9664 LenP2D= 32173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.07D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.779064801518 -839.882463257145 -0.103398455627 -840.109338145992 -0.226874888847 -838.737241512208 1.372096633784 -840.209892431903 -1.472650919694 -840.282843219644 -0.072950787741 -840.316306420325 -0.033463200681 -840.318445499121 -0.002139078797 -840.318536119593 -0.000090620472 -840.318542446606 -0.000006327013 -840.318746935847 -0.000204489241 -840.318740407513 0.000006528334 -840.318748081393 -0.000007673881 -840.318748082979 -0.000000001586 -840.318748198387 -0.000000115408 -840.318748200963 -0.000000002576 -840.318748201432 -0.000000000469 -840.318748201511 -0.000000000079 -840.318748201494 0.000000000017 -840.318748201 19 8.362725040232e+02 -4.778456425807e+03 1.692420121297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754395. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.66D+02 5.85D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 8.62D+01 1.84D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 3.39D-01 8.18D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 3.51D-04 2.70D-03. 62 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 7.24D-08 1.92D-05. 10 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 7.00D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 2.20D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.645 18.530 156.504 13.437 0.092 129.094 312.779 61.647 296.673 49.552 -6.987 249.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2159.500S 2017-05-27T06:15:04.000+02:00 -18.77969 -18.77585 -18.77545 -14.07646 -14.07603 -10.07578 -10.04412 -10.04364 -9.96520 -9.92418 -9.90648 -9.90611 -9.90533 -9.90150 -9.89876 -9.89669 -9.89182 -9.88682 -1.01707 -0.98871 -0.98705 -0.90169 -0.86551 -0.78100 -0.73874 -0.70342 -0.69474 -0.65022 -0.62682 -0.61804 -0.61535 -0.60520 -0.55104 -0.53122 -0.52840 -0.50705 -0.47185 -0.46814 -0.46150 -0.43400 -0.41972 -0.41018 -0.40683 -0.39815 -0.39150 -0.38921 -0.38614 -0.38062 -0.37657 -0.36551 -0.35348 -0.34337 -0.34197 -0.33432 -0.31840 -0.31274 -0.30297 -0.29874 -0.27774 -0.27528 -0.27151 -0.26937 -0.26902 -0.26688 -0.25240 -0.23060 -0.21498 -0.09977 -0.06980 -0.02084 -0.00959 0.03759 0.06107 0.07504 0.07997 0.08575 0.09599 0.10122 0.10811 0.11332 0.11637 0.12018 0.12486 0.12527 0.13687 0.14034 0.14411 0.14801 0.15224 0.16034 0.16580 0.17050 0.17488 0.17910 0.18643 0.19506 0.19719 0.21588 0.21793 0.22505 0.23582 0.24311 0.24559 0.25498 0.25956 0.26672 0.27833 0.28030 0.29028 0.29831 0.29869 0.30700 0.31387 0.31782 0.32780 0.33637 0.34792 0.35606 0.35946 0.37261 0.38146 0.38904 0.39126 0.40103 0.41096 0.42054 0.42953 0.43941 0.44608 0.45006 0.45951 0.46984 0.47674 0.47864 0.49421 0.49685 0.50586 0.51202 0.52791 0.55085 0.55556 0.56291 0.57567 0.58511 0.59755 0.60646 0.63643 0.64114 0.67408 0.68889 0.70268 0.72206 0.75099 0.76656 0.76753 0.79651 0.80176 0.81892 0.82532 0.83647 0.85973 0.86660 0.87435 0.89228 0.89379 0.92607 0.94591 0.96395 0.97097 0.97705 1.01308 1.02075 1.03931 1.05409 1.08904 1.10072 1.10955 1.12619 1.13201 1.13433 1.14585 1.15916 1.16757 1.18080 1.19127 1.22971 1.27540 1.29917 1.31287 1.39665 1.41578 1.43577 1.45828 1.48145 1.51337 1.61617 1.71582 1.77539 22.30896 22.38616 22.47314 22.50694 22.54231 22.57521 22.59416 22.64330 22.64678 22.67685 22.68323 22.70828 22.75437 31.44004 31.45910 41.50083 41.53374 41.56663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C 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 -0.193943 -0.202923 -0.219635 -0.375975 -0.379065 -0.086872 0.502453 -0.594237 -0.413789 -0.395063 -0.365732 -0.400566 -0.467856 -0.326887 -0.767793 0.163013 0.159763 0.158211 0.213688 0.219364 0.214215 0.212322 0.235563 0.196078 0.184933 0.198275 0.202082 0.210249 0.201182 0.201985 0.244157 0.259765 0.228075 0.255473 0.365622 0.363868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.193943 -0.202923 -0.219635 -0.010353 -0.015197 -0.086872 0.502453 -0.161185 0.012748 0.036578 0.017475 0.011765 -0.064689 -0.082729 -0.024480 0.163013 0.159763 0.158211 0.00000 7.27528612e-01 -2.83650345e-02 -4.47102438e-02 1.88645180e+02 1.85297762e+01 1.56503636e+02 1.34372530e+01 9.21740062e-02 1.29094186e+02 -9.1405 -0.0007 0.0003 0.0005 4.4114 12.7654 24.6845 37.4418 67.5516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9782 37.2356 67.5210 125.1836 137.3770 139.6457 160.5014 171.1572 199.1391 229.3430 265.5015 281.4293 291.3344 299.1430 317.7726 354.4613 359.2950 374.1552 382.3847 436.2810 449.3125 476.7813 481.0832 521.8825 580.3689 606.0956 639.2927 657.9567 679.4257 690.7143 718.6511 734.2877 762.8689 771.6013 791.1936 826.4656 835.7378 839.1344 875.2445 890.7625 916.5642 918.5173 991.0914 992.5970 1010.0404 1011.7445 1036.4735 1092.1982 1095.6811 1115.9893 1117.4175 1135.6203 1143.5944 1159.0995 1182.2258 1217.3339 1226.2545 1244.5515 1258.5111 1281.7002 1289.0590 1308.5216 1317.5210 1334.2200 1340.2301 1352.9631 1360.7425 1364.4306 1366.2697 1372.2806 1376.4203 1384.6367 1461.9314 1466.6041 1469.0473 1473.0498 1474.0708 1477.1895 1483.9105 1496.8753 1615.1738 1650.1508 1667.7467 1675.8370 2958.5825 2967.3975 2969.9808 2974.5172 2979.7380 2987.8724 3003.6208 3014.9611 3021.7261 3026.1646 3035.0116 3037.5131 3045.7607 3097.9506 3129.6153 3135.6138 3513.7556 3515.6390 4.5383 7.5436 4.6522 4.8444 5.0788 4.6683 6.2501 2.8428 3.3440 3.1609 2.6525 2.9644 2.7052 1.2072 1.8960 9.7388 2.8077 2.6711 8.2043 2.9678 2.0837 8.0239 2.3524 3.6445 4.7641 4.1553 3.8527 2.5192 2.3020 2.7166 6.3925 2.4774 1.8393 1.5972 1.6567 2.5760 2.5939 1.7949 1.7164 2.0560 1.9710 1.7431 3.5161 1.8700 2.1123 2.3548 2.2422 3.6928 2.7043 2.5319 1.8973 1.9753 1.9496 1.8429 1.0948 5.1753 1.4519 1.2650 1.1590 1.1636 3.7782 1.2680 1.2982 1.3349 1.3743 1.4238 1.9021 1.5439 3.0166 1.8293 1.4364 1.2866 1.0840 1.0957 1.0865 1.0891 1.0858 1.0569 1.0532 1.0936 6.9599 8.6680 7.3971 5.4229 1.0611 1.0621 1.0611 1.0622 1.0631 1.0632 1.0359 1.0976 1.0977 1.0998 1.1011 1.0990 1.1004 1.0980 1.1025 1.0890 1.0756 1.0780 0.0015 0.0062 0.0125 0.0447 0.0565 0.0536 0.0949 0.0491 0.0781 0.0980 0.1102 0.1383 0.1353 0.0636 0.1128 0.7209 0.2135 0.2203 0.7068 0.3328 0.2478 1.0747 0.3208 0.5848 0.9454 0.8994 0.9277 0.6425 0.6261 0.7636 1.9452 0.7870 0.6307 0.5603 0.6110 1.0367 1.0674 0.7447 0.7747 0.9612 0.9756 0.8664 2.0349 1.0855 1.2696 1.4202 1.4192 2.5954 1.9128 1.8578 1.3958 1.5009 1.5023 1.4588 0.9016 4.5186 1.2863 1.1544 1.0816 1.1262 3.6989 1.2792 1.3277 1.4001 1.4544 1.5356 2.0750 1.6935 3.3178 2.0296 1.6033 1.4533 1.3650 1.3886 1.3815 1.3924 1.3900 1.3588 1.3664 1.4437 10.6978 13.9064 12.1219 8.9731 5.4726 5.5102 5.5145 5.5371 5.5614 5.5923 5.5061 5.8785 5.9051 5.9338 5.9757 5.9745 6.0143 6.2086 6.3625 6.3084 7.8244 7.8502 0.5275 0.5294 0.2377 4.0791 0.3169 0.4172 7.4936 0.9269 0.5539 0.7025 1.6736 4.3843 1.9927 1.6548 3.7152 23.6178 2.5663 4.0794 2.0250 4.8752 1.5702 12.8762 9.0754 12.3110 3.0346 3.6558 1.5461 3.9224 10.2505 23.7080 8.5008 4.5178 0.6622 2.1178 232.7341 3.1911 19.4456 5.7057 1.0160 4.1639 5.5398 12.7292 1.3364 0.4147 0.6885 1.7352 2.5656 7.2330 7.5856 0.2858 2.5698 4.3705 1.8918 6.9276 1.8145 61.7093 12.3505 2.5418 0.2832 1.7750 337.0030 1.9003 4.3684 6.7568 0.5637 11.0235 90.2120 14.6210 146.4064 4.9638 4.3766 36.8680 5.3810 1.7496 4.4921 10.0841 8.6491 15.5521 8.2381 29.6990 311.4910 44.0754 13.7856 615.4076 28.4552 40.6956 13.0096 36.2656 24.6931 48.6713 13.7889 45.4729 24.4233 58.6289 46.3602 28.3559 80.3024 18.0780 2.7702 13.0058 82.0246 44.1409 8 8 8 7 7 6 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 0.02 -0.09 -0.15 0.11 0.02 -0.05 -0.07 -0.02 0.17 -0.05 -0.04 0.03 0.02 0.00 0.05 0.00 0.01 -0.05 0.02 0.06 -0.01 0.05 0.14 -0.09 -0.03 0.08 -0.18 -0.07 -0.04 -0.11 -0.02 -0.02 0.00 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