Gaussian 09 GINC-KIMIK2073 CBGUSER 000116450 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 2 1 AuxInfo=1/0/N:19,12,13,14,9,10,11,16,17,8,7,6,15,18,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.4,18.1/rA:44OO1N4N4NC3C3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s3;s3;s3;s4;s4;s4;s1s6;s7;s15s16;s1s2s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4411.inp" -scrdir="/scratch/" chk=000116450.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000116450 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 16 16 14 14 14 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 19 19 19 15 18 18 6 9 10 11 7 12 13 14 18 19 41 8 15 8 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 39 40 42 43 44 1.3484 1.5176 1.1934 1.4982 1.5157 1.5178 1.5174 1.5029 1.5181 1.5178 1.5147 1.3494 1.4856 1.0193 1.4077 1.4255 1.3952 1.4191 1.0953 1.1058 1.1053 1.1129 1.1073 1.1106 1.1065 1.1061 1.1097 1.1076 1.1075 1.1098 1.1068 1.107 1.1095 1.1074 1.1055 1.1131 1.106 1.4153 1.3779 1.0983 1.1046 1.1077 1.1082 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 15 6 6 6 9 9 10 7 7 7 12 12 13 18 18 19 3 3 8 4 4 8 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 4 4 4 36 36 37 1 1 6 7 7 17 15 15 16 1 1 2 5 5 5 42 42 43 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 9 10 11 10 11 11 12 13 14 13 14 14 19 41 41 8 15 15 8 16 16 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 17 17 17 39 39 16 40 40 2 5 5 42 43 44 43 44 44 121.1583 112.9842 109.2269 109.0955 107.6442 107.8097 110.0488 109.3074 108.8503 112.9552 109.7084 107.8204 108.1597 119.8135 122.3614 117.745 121.7189 119.5777 118.7029 122.651 117.4202 119.9242 120.8832 119.2213 119.895 112.2766 112.4127 110.8782 109.324 105.7562 105.7856 111.7311 111.7496 111.694 106.7882 107.5448 107.0457 111.6935 111.5682 111.6793 107.1873 107.5202 106.9227 111.6746 111.6863 112.5514 107.1581 107.2512 106.1701 112.4657 111.7353 111.7106 106.3837 106.9877 107.2107 112.3359 111.0985 112.1863 105.7202 109.2527 105.8506 116.9862 123.1479 119.8353 120.0778 120.9489 118.9733 120.5714 119.5412 119.8758 117.0349 105.2195 137.7353 110.5162 112.3788 109.6671 107.8144 108.7449 107.6059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 19 19 41 41 18 18 18 41 41 41 3 3 15 15 3 3 8 8 4 4 16 16 4 4 8 8 1 1 6 6 7 7 39 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 15 15 18 18 6 6 6 6 6 6 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 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 17 17 17 17 6 17 2 5 8 15 8 15 8 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 16 8 16 8 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 42 43 44 42 43 44 7 20 7 20 1 17 1 17 6 20 6 20 17 39 17 39 16 40 16 40 15 40 15 40 -160.4137 21.6015 23.3984 -157.566 -1.5454 178.178 -121.322 58.4014 118.3497 -61.9269 -61.7444 62.0196 -179.7994 58.9377 -177.2983 -59.1173 177.6252 -58.6108 59.5701 178.0303 -62.3807 57.5118 55.0132 174.6023 -65.5053 -62.2277 57.3614 177.2538 -59.0741 60.8741 -179.5247 63.9661 -176.0857 -56.4845 -178.8959 -58.9477 60.6535 -124.3855 56.3957 115.8001 -63.4186 -4.3493 176.4319 56.4846 176.4637 -64.2184 175.7695 -64.2515 55.0665 -66.6563 53.3227 172.6407 62.3242 -178.1085 -58.0035 -57.241 62.3264 -177.5686 -174.6032 -55.0359 65.0691 62.4771 -179.3269 -61.0643 -176.6376 -58.4415 59.821 -58.0672 60.1288 178.3914 -173.1883 5.5343 3.4825 -177.7949 114.0627 -6.4236 -126.0619 -62.76 176.7537 57.1154 179.0697 -0.6945 -0.656 179.5798 3.023 -178.9221 -177.2453 0.8097 -179.1449 0.6177 0.055 179.8176 179.6477 -0.3902 0.4066 -179.6312 177.5643 -3.6806 -0.3655 178.3896 -0.2465 -178.9974 179.7906 1.0397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12071 LenP2D= 38155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00225 0.00230 0.00231 0.00245 0.00264 0.00409 0.00668 0.00774 0.01174 0.01280 0.01341 0.01530 0.01641 0.01979 0.02038 0.02107 0.02149 0.02235 0.02347 0.02562 0.03559 0.04895 0.05066 0.05230 0.05302 0.05550 0.05601 0.05733 0.05776 0.05833 0.05847 0.05859 0.05878 0.05889 0.05912 0.05922 0.05973 0.06020 0.06271 0.06457 0.07315 0.07446 0.13243 0.14644 0.15322 0.15573 0.15777 0.15897 0.15979 0.15985 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16016 0.16067 0.16078 0.16132 0.16216 0.16317 0.16419 0.17032 0.19189 0.21685 0.22193 0.23602 0.24316 0.24593 0.25106 0.25682 0.26184 0.28302 0.29913 0.30492 0.30574 0.30635 0.30848 0.31129 0.31833 0.32285 0.32322 0.32601 0.32641 0.32652 0.32710 0.32770 0.32840 0.32850 0.32862 0.32880 0.32892 0.32929 0.32977 0.32984 0.33013 0.33025 0.33060 0.33114 0.33134 0.33215 0.33282 0.33809 0.33860 0.34278 0.34770 0.37890 0.39448 0.41774 0.43027 0.43972 0.44495 0.46475 0.50335 0.55282 0.60015 0.61982 0.99328 RFO step: Lambda=-1.03204136D-07. 1 2 0.00074843 0.00000027 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.62822 2.91046 2.33935 2.88346 2.89446 2.92222 2.92063 2.88591 2.91575 2.91714 2.89208 2.54583 2.79968 1.93168 2.67259 2.69877 2.66322 2.66821 2.05790 2.07870 2.07872 2.07866 2.07993 2.07085 2.07880 2.07922 2.07170 2.07998 2.07860 2.08009 2.07523 2.07533 2.07996 2.07864 2.07869 2.07871 2.07872 2.68083 2.64826 2.06732 2.06259 2.08350 2.07888 2.08370 2.05821 1.97695 1.91606 1.91647 1.86566 1.86644 1.92095 1.91410 1.90986 1.97654 1.90878 1.87618 1.87708 2.13326 2.07227 2.07707 2.09658 2.09092 2.09569 2.12281 2.06126 2.09912 2.09557 2.08863 2.09898 1.91984 1.92071 1.87644 1.94652 1.89985 1.89887 1.88759 1.90161 1.89420 1.92462 1.92598 1.92894 1.89310 1.89930 1.88850 1.92894 1.92443 1.92857 1.89872 1.89446 1.91443 1.92658 1.91796 1.91148 1.91377 1.89380 1.89870 1.91379 1.91612 1.92743 1.91630 1.88431 1.91584 1.90109 1.94333 1.90188 2.09039 2.12087 2.07125 2.08990 2.13510 2.05818 2.11476 2.08399 2.08441 2.10428 1.86088 2.31727 1.92281 1.90289 1.92258 1.90297 1.90966 1.90267 -2.52645 0.65517 0.33467 -2.84363 -0.00786 3.13262 -2.09174 1.04874 2.07730 -1.06540 -1.07504 1.07633 -3.14129 1.03752 -3.09429 -1.02873 3.09453 -1.03728 1.02828 3.12920 -1.06176 1.03958 0.97840 3.07063 -1.11122 -1.04254 1.04969 -3.13216 -1.06896 1.03038 3.12656 1.08258 -3.10127 -1.00508 3.10303 -1.08082 1.01537 -2.10111 1.04208 2.08830 -1.05170 -0.00549 3.13770 1.04580 -3.14044 -1.05256 3.14024 -1.04601 1.04188 -1.10997 0.98697 3.07485 1.04946 3.13936 -1.04626 -1.04758 1.04232 3.13989 -3.07998 -0.99008 1.10749 1.07105 3.14142 -1.07070 -3.09503 -1.02466 1.04640 -1.04135 1.02902 3.10008 -3.08317 0.01536 0.09558 -3.08908 2.10961 0.02196 -2.06519 -1.06923 3.12630 1.03915 3.12889 -0.00761 -0.01160 3.13509 0.04109 -3.13939 -3.10161 0.00110 -3.12605 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0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00009 0.00009 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00016 0.00002 0.00006 0.00000 -0.00002 0.00001 -0.00008 0.00001 0.00015 0.00009 -0.00010 0.00001 -0.00019 -0.00009 0.00011 -0.00003 0.00003 0.00002 -0.00005 0.00004 0.00011 -0.00015 0.00010 -0.00001 -0.00009 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00009 -0.00002 -0.00004 -0.00008 0.00004 0.00005 0.00006 -0.00003 -0.00006 -0.00001 -0.00002 0.00006 0.00006 -0.00007 -0.00001 -0.00009 0.00001 -0.00004 0.00019 0.00000 -0.00005 -0.00007 -0.00002 0.00007 0.00007 -0.00007 0.00001 0.00006 0.00015 -0.00001 -0.00015 -0.00014 0.00012 0.00003 0.00012 -0.00004 -0.00008 -0.00004 0.00015 -0.00011 0.00005 -0.00006 0.00000 -0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00003 -0.00087 -0.00106 -0.00011 -0.00032 -0.00014 0.00005 -0.00017 0.00002 -0.00012 0.00007 -0.00065 -0.00068 -0.00060 -0.00058 -0.00061 -0.00053 -0.00067 -0.00070 -0.00062 0.00046 0.00046 0.00046 0.00041 0.00041 0.00041 0.00045 0.00045 0.00045 0.00026 0.00018 0.00021 0.00029 0.00021 0.00024 0.00023 0.00016 0.00019 0.00085 0.00088 0.00087 0.00090 0.00094 0.00097 0.00011 0.00009 0.00025 0.00025 0.00022 0.00038 -0.00002 -0.00005 0.00012 0.00041 0.00035 0.00037 0.00036 0.00031 0.00032 0.00050 0.00044 0.00045 -0.00056 -0.00041 -0.00055 -0.00047 -0.00032 -0.00046 -0.00068 -0.00053 -0.00067 0.00011 -0.00014 0.00032 0.00007 0.00059 0.00066 0.00062 0.00038 0.00045 0.00041 0.00003 0.00018 -0.00016 -0.00001 -0.00006 0.00012 0.00013 0.00031 -0.00006 -0.00020 -0.00009 -0.00024 0.00015 0.00021 0.00018 0.00025 -0.00004 -0.00004 -0.00023 -0.00023 -0.00002 -0.00002 -0.00008 -0.00008 2.62815 2.91055 2.33918 2.88308 2.89454 2.92237 2.92068 2.88558 2.91587 2.91728 2.89209 2.54586 2.79974 1.93166 2.67255 2.69889 2.66335 2.66819 2.05790 2.07870 2.07871 2.07864 2.07992 2.07083 2.07879 2.07922 2.07170 2.07997 2.07861 2.08007 2.07521 2.07532 2.07995 2.07863 2.07868 2.07869 2.07873 2.68074 2.64835 2.06732 2.06257 2.08350 2.07887 2.08369 2.05837 1.97697 1.91611 1.91647 1.86565 1.86645 1.92088 1.91412 1.91001 1.97663 1.90868 1.87619 1.87689 2.13317 2.07238 2.07704 2.09661 2.09094 2.09563 2.12285 2.06137 2.09897 2.09567 2.08862 2.09889 1.91983 1.92068 1.87643 1.94653 1.89982 1.89896 1.88756 1.90157 1.89412 1.92466 1.92602 1.92900 1.89307 1.89924 1.88849 1.92892 1.92449 1.92863 1.89865 1.89445 1.91434 1.92659 1.91793 1.91166 1.91377 1.89374 1.89863 1.91377 1.91619 1.92750 1.91624 1.88432 1.91590 1.90124 1.94332 1.90174 2.09025 2.12099 2.07128 2.09002 2.13506 2.05810 2.11472 2.08414 2.08430 2.10433 1.86082 2.31727 1.92278 1.90286 1.92262 1.90294 1.90968 1.90270 -2.52732 0.65411 0.33456 -2.84395 -0.00801 3.13267 -2.09192 1.04876 2.07718 -1.06533 -1.07569 1.07565 3.14130 1.03694 -3.09490 -1.02926 3.09386 -1.03798 1.02766 3.12965 -1.06130 1.04004 0.97881 3.07104 -1.11081 -1.04209 1.05014 -3.13171 -1.06870 1.03056 3.12677 1.08287 -3.10105 -1.00484 3.10326 -1.08066 1.01555 -2.10026 1.04296 2.08917 -1.05080 -0.00455 3.13867 1.04592 -3.14035 -1.05231 3.14048 -1.04579 1.04226 -1.10999 0.98692 3.07497 1.04987 3.13971 -1.04589 -1.04721 1.04263 3.14021 -3.07948 -0.98964 1.10794 1.07049 3.14101 -1.07125 -3.09550 -1.02498 1.04594 -1.04203 1.02849 3.09942 -3.08306 0.01523 0.09590 -3.08900 2.11020 0.02262 -2.06457 -1.06885 3.12675 1.03956 3.12892 -0.00743 -0.01176 3.13508 0.04103 -3.13926 -3.10148 0.00141 -3.12610 0.01022 0.01383 -3.13304 3.13454 -0.01046 -0.00545 3.13273 3.10921 -0.03982 0.00702 3.14118 -0.00507 -3.13922 3.13979 0.00563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000017 0.002768 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331245e-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 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 19 19 19 15 18 18 6 9 10 11 7 12 13 14 18 19 41 8 15 8 16 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 39 40 42 43 44 1.3908 1.5402 1.2379 1.5259 1.5317 1.5464 1.5455 1.5272 1.5429 1.5437 1.5304 1.3472 1.4815 1.0222 1.4143 1.4281 1.4093 1.412 1.089 1.1 1.1 1.1 1.1007 1.0958 1.1001 1.1003 1.0963 1.1007 1.0999 1.1007 1.0982 1.0982 1.1007 1.1 1.1 1.1 1.1 1.4186 1.4014 1.094 1.0915 1.1025 1.1001 1.1026 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 15 6 6 6 9 9 10 7 7 7 12 12 13 18 18 19 3 3 8 4 4 8 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 4 4 4 36 36 37 1 1 6 7 7 17 15 15 16 1 1 2 5 5 5 42 42 43 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 9 10 11 10 11 11 12 13 14 13 14 14 19 41 41 8 15 15 8 16 16 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 17 17 17 39 39 16 40 40 2 5 5 42 43 44 43 44 44 117.9269 113.2707 109.7819 109.8057 106.8946 106.9394 110.0625 109.67 109.4269 113.2473 109.3651 107.4971 107.5487 122.2267 118.7323 119.0074 120.125 119.801 120.0739 121.628 118.1014 120.2705 120.0671 119.6695 120.2628 109.999 110.0488 107.5121 111.5275 108.8533 108.7973 108.1507 108.9543 108.5294 110.2726 110.3503 110.52 108.4666 108.8221 108.2031 110.5202 110.2616 110.4988 108.7885 108.5446 109.6885 110.3848 109.8911 109.5196 109.651 108.5065 108.7877 109.6521 109.7855 110.4335 109.7962 107.9632 109.7696 108.9245 111.3445 108.9698 119.7708 121.5167 118.6738 119.7425 122.3323 117.925 121.167 119.4036 119.4281 120.5663 106.6206 132.7697 110.1691 109.0275 110.1559 109.0319 109.4157 109.015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 19 19 41 41 18 18 18 41 41 41 3 3 15 15 3 3 8 8 4 4 16 16 4 4 8 8 1 1 6 6 7 7 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 15 15 18 18 6 6 6 6 6 6 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 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 17 17 17 6 17 2 5 8 15 8 15 8 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 16 8 16 8 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 42 43 44 42 43 44 7 20 7 20 1 17 1 17 6 20 6 20 17 39 17 39 16 40 16 40 15 40 15 -144.7549 37.5383 19.175 -162.9282 -0.4506 179.486 -119.848 60.0885 119.0203 -61.0431 -61.5951 61.6693 180.0173 59.4456 -177.29 -58.942 177.3037 -59.4319 58.9162 179.2897 -60.8343 59.5636 56.0579 175.9339 -63.6682 -59.7333 60.1427 -179.4595 -61.2469 59.0362 179.1389 62.0273 -177.6895 -57.5869 177.7904 -61.9265 58.1762 -120.3845 59.7066 119.651 -60.2579 -0.3144 179.7767 59.9201 -179.9339 -60.3072 179.9224 -59.9317 59.695 -63.5966 56.5493 176.1761 60.1294 179.872 -59.946 -60.0218 59.7208 179.9027 -176.4701 -56.7275 63.4545 61.3665 179.9901 -61.3468 -177.3321 -58.7086 59.9546 -59.6651 58.9585 177.6216 -176.6526 0.8802 5.4761 -176.9911 120.8718 1.2581 -118.3269 -61.2626 179.1237 59.5387 179.272 -0.436 -0.6644 179.6276 2.3544 -179.8737 -177.709 0.0629 -179.1093 0.597 0.7977 -179.4961 179.5876 -0.6116 -0.3225 179.4783 178.1467 -2.2792 0.4155 179.9895 -0.2891 -179.8631 179.9014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 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7.295575 7.848367 4.300722 3.734562 3.751860 1.798285 1.807420 0.000000 6.456197 7.289100 4.880427 2.166210 8.673466 4.146675 2.815479 2.815851 4.362786 5.694050 6.081666 3.446955 2.703360 1.099993 5.159760 4.146891 5.135232 7.475661 9.949219 2.250532 3.726265 4.143154 5.340021 6.401838 6.365440 5.181298 5.882078 6.697291 6.755905 3.739719 3.667436 4.298710 3.727638 2.991910 2.483016 0.000000 7.586928 8.378137 6.287637 2.142565 9.782952 5.381189 3.480413 3.966987 5.822731 7.278338 7.282481 2.665785 2.669395 1.100004 6.220264 4.652863 5.892427 8.588214 11.053161 3.557009 5.353631 5.358205 6.812611 8.018920 7.869156 6.860900 6.871023 7.852134 8.037381 3.050534 2.373257 3.657809 3.662037 2.378562 3.053510 1.790210 0.000000 6.453823 7.694328 4.898235 2.165885 8.735864 4.157202 2.814925 2.819514 4.387737 6.101400 5.708425 2.703968 3.448138 1.100012 5.167393 4.144215 5.135960 7.661138 10.105952 2.251706 4.170528 3.750469 5.366259 6.765733 6.729309 5.902883 5.193398 6.355310 6.436582 2.484605 2.991897 3.729013 4.299278 3.670745 3.739032 1.816819 1.790730 0.000000 4.593612 4.562564 5.448898 2.749117 6.147252 3.923103 2.200602 3.452011 6.224082 6.138820 6.146193 2.899950 2.913592 4.251447 3.430149 1.093977 2.143982 4.970432 7.144191 4.358695 6.148830 6.155694 7.271940 7.207525 6.003383 5.988099 6.023044 5.985347 7.213710 3.428555 3.792436 2.238974 2.254237 3.800741 3.450587 4.669325 4.847485 4.661670 0.000000 2.692128 2.468995 4.726531 4.679059 3.758389 3.438798 3.420150 3.909082 5.986140 5.099669 5.110245 5.026195 5.020863 5.960094 2.173536 2.158316 1.091478 2.683500 4.719821 4.998060 6.158552 6.166528 6.840656 6.136272 4.567371 5.231472 5.275742 4.557467 6.136232 5.184434 6.052021 4.472200 4.462167 6.046345 5.178321 6.144872 6.804466 6.144937 2.450063 0.000000 2.354194 3.230212 4.752925 8.025099 1.022203 4.717874 6.508998 6.044450 6.249559 4.537653 4.233461 8.531446 8.671289 8.853659 3.705562 5.830929 4.450342 2.045441 2.169925 6.874013 6.845216 6.705151 6.493414 5.000579 3.555607 5.301714 4.877272 3.162406 4.707873 8.307402 9.626556 8.242832 8.382788 9.748574 8.553430 8.802276 9.897904 8.698755 6.514809 4.199938 0.000000 4.326624 3.759845 6.672479 9.823804 2.130004 6.668029 8.336790 7.967264 8.133016 5.944984 6.441258 10.468860 10.160082 10.727393 5.602350 7.527783 6.148976 3.199561 1.102542 8.812965 8.535541 8.791433 8.285152 6.303518 4.857020 6.469244 7.249731 5.461235 6.739471 10.425580 11.533195 10.082659 9.756428 11.257095 9.892811 10.536060 11.748765 10.747655 8.071073 5.674051 2.556906 0.000000 4.052454 2.586410 6.685612 8.910451 2.113730 6.294027 7.509821 7.417929 8.175898 6.062745 6.735250 9.519969 9.053220 9.978427 5.048184 6.518327 5.216014 2.560655 1.100098 8.369740 8.432783 8.792876 8.547569 6.690484 4.992178 6.372058 7.453041 5.789731 7.271936 9.628711 10.543468 9.015443 8.515974 10.129128 8.829458 9.833336 10.928048 10.142489 6.884974 4.554006 3.032541 1.793560 0.000000 4.355522 3.728189 7.086349 9.542489 2.129916 6.776492 8.102822 7.969258 8.612262 6.708588 6.742836 9.942515 9.912399 10.611972 5.506897 7.092426 5.729774 3.185220 1.102645 8.923202 9.073560 9.093169 8.925073 7.239909 5.637423 7.258948 7.336410 5.678292 7.247677 9.881701 11.008467 9.413741 9.377349 10.980718 9.832695 10.598711 11.582807 10.615014 7.465361 5.025984 2.547277 1.799910 1.793455 0.000000 0.5519267 0.2196722 0.1721866 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= 233 234 234 234 234 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12044 LenP2D= 37975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -861.087744596564 -860.973681638580 0.114062957984 -861.303777399569 -0.330095760989 -861.205228490431 0.098548909138 -861.435549244679 -0.230320754248 -861.469116439047 -0.033567194368 -861.469912047317 -0.000795608270 -861.470222812467 -0.000310765150 -861.470245347806 -0.000022535339 -861.470249531084 -0.000004183278 -861.470207289593 0.000042241491 -861.470209465407 -0.000002175813 -861.470208504901 0.000000960506 -861.470209832268 -0.000001327367 -861.470209874113 -0.000000041845 -861.470209876162 -0.000000002049 -861.470209876409 -0.000000000247 -861.470209876440 -0.000000000030 -861.470209876442 -0.000000000002 -861.470209876 19 8.576129924053e+02 -5.092309971179e+03 1.810954691943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71872022e+00 2.26812638e+00 3.30270870e-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 37 38 39 40 41 42 43 44 8 8 7 7 7 6 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 1 1 1 1 1 1 1 0.022737180 0.010334686 0.010171778 -0.006821961 -0.056750546 -0.042552528 0.000607884 0.005572947 0.000246089 -0.006032838 0.002490729 -0.000037155 0.009812455 -0.017772209 -0.013332905 -0.008312342 -0.016662780 -0.000052960 0.011549727 -0.010799455 0.000801205 -0.006110174 0.016187175 -0.000914479 -0.011674980 0.021883616 -0.002145778 0.021518368 -0.000044745 -0.025115965 0.020048365 0.004869886 0.024472707 -0.010696961 -0.014870041 0.022856351 -0.010710171 -0.014335253 -0.023335457 -0.017558449 0.018262069 0.000681774 -0.014272553 0.003574277 -0.000988375 -0.021848037 -0.001741974 -0.000104067 0.016774005 -0.010676292 0.001109234 0.012539480 0.053444507 0.041240865 0.009657865 -0.002786590 0.004082778 0.002125554 -0.003023372 0.000320770 0.003700100 -0.005195442 0.001398213 0.003703305 -0.005207889 -0.000177724 0.003413291 -0.009820109 0.000939987 -0.005379968 -0.000286545 0.006259454 -0.009203872 0.004766491 0.004947395 -0.004251154 0.000843785 0.006351249 -0.004098684 -0.000308164 -0.006278953 -0.008834910 0.003524604 -0.005883945 -0.005275742 -0.001281334 -0.006048531 0.001590069 0.002836515 -0.006828218 0.003893914 0.003999240 -0.006418040 0.001303680 0.005773664 -0.004982940 0.001644457 0.005371876 0.005579105 0.003626874 0.003817540 0.006323713 0.001633668 0.002798196 0.006886662 0.003713776 -0.005309901 0.000755158 0.008142245 -0.006029811 -0.000325517 0.003915587 -0.005245106 -0.001218988 0.002802062 0.002224401 -0.000090888 -0.006531789 0.007858434 0.000644729 -0.004704665 0.000992965 -0.000288932 -0.002205604 -0.000624610 0.001435426 -0.004618610 0.005863144 0.002654701 -0.001310449 0.001481423 -0.003036997 0.056750546 0.012278587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.488952366038 -861.488959439593 -0.000007073555 -861.488959380784 0.000000058809 -861.488959459211 -0.000000078427 -861.488959465350 -0.000000006140 -861.488959467405 -0.000000002055 -861.488959467476 -0.000000000071 -861.488959467496 -0.000000000020 -861.488959467 8 8.572207967995e+02 -5.062498132129e+03 1.796410531165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.044553 -18.978133 -14.391598 -14.388849 -14.255818 -10.269668 -10.236999 -10.228435 -10.224602 -10.198828 -10.197062 -10.192832 -10.190866 -10.190176 -10.182315 -10.181834 -10.177376 -10.166136 -10.116961 -1.236828 -1.187072 -1.184705 -1.170346 -1.078998 -1.048144 -0.963512 -0.953437 -0.929347 -0.924995 -0.924737 -0.919239 -0.875560 -0.864622 -0.847966 -0.817246 -0.793827 -0.769471 -0.757310 -0.744572 -0.729990 -0.714735 -0.713743 -0.707424 -0.705117 -0.673201 -0.668363 -0.658667 -0.648555 -0.640317 -0.632136 -0.629313 -0.626167 -0.621755 -0.618293 -0.613180 -0.609777 -0.606535 -0.603972 -0.603265 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85933 0.94112 0.92222 0.98459 1.20042 1.23542 0.22952 0.41954 0.47025 1.13256 0.85910 0.98232 0.85089 1.21914 1.09664 1.05922 0.36957 0.31675 0.29703 1.15947 0.83078 0.82314 0.84704 1.00427 0.97085 1.00449 0.18550 0.21620 0.19704 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-0.599461 -0.566998 -0.570228 -0.552070 -0.551087 -0.595717 0.331650 -0.349077 -0.344280 0.275250 -0.586705 0.285369 0.271990 0.269730 0.292924 0.272029 0.306888 0.274692 0.270840 0.308620 0.272150 0.279189 0.279290 0.279169 0.281225 0.278417 0.280377 0.271603 0.293488 0.270895 0.272178 0.306842 0.352739 0.267719 0.280886 0.270352 2.00000 -2.87580098e+00 2.19796438e+00 4.10258236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3096 5.5867 1.0428 9.2589 15.4220 -59.7045 -103.0496 10.5194 4.9405 -5.3711 64.5327 -10.5938 -53.9389 10.5194 4.9405 -5.3711 -55.7810 72.3200 30.0594 0.5243 -101.1500 18.0467 -15.2451 8.9776 12.2983 -5.0612 -2665.4638 -1620.5377 -469.3510 -85.1003 115.7794 138.1187 -49.4265 90.9404 -22.9758 -974.2862 -894.9557 -397.7558 -9.5867 37.2280 59.4085 0 -861.4889595 6.097E-9 3.697E-5 47.9784858,-7.8762458,-40.1022399,7.8209311,3.6731453,-3.9933016 C01 [X(C14H25N3O2)] -2.9172355 1.9768775 0.7610487 @ -0.000013691 0.000021483 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AuxInfo=1/0/N:19,12,13,14,9,10,11,16,17,8,7,6,15,18,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.4,18.1/rA:44OO1N4N4NC3C3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s3;s3;s3;s4;s4;s4;s1s6;s7;s15s16;s1s2s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000116450 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 2 1 AuxInfo=1/0/N:19,12,13,14,9,10,11,16,17,8,7,6,15,18,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.4,18.1/rA:44OO1N4N4NC3C3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s3;s3;s3;s4;s4;s4;s1s6;s7;s15s16;s1s2s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5985.inp" -scrdir="/scratch/" chk=000116450-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116450 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 16 16 14 14 14 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000047 0.043921 0.012293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.531003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.3778603722 240 556 240 72 72 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:19,12,13,14,9,10,11,16,17,8,7,6,15,18,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.4,18.1/rA:44OO1N4N4NC3C3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s3;s3;s3;s4;s4;s4;s1s6;s7;s15s16;s1s2s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417373 0.000000 2.879875 4.819494 0.000000 5.753107 6.386107 5.112037 0.000000 2.318182 2.369043 4.972641 7.839982 0.000000 2.438506 4.081327 1.525858 3.858847 4.743783 0.000000 4.226431 5.016653 3.844279 1.527160 6.340450 2.446126 0.000000 3.728574 5.016160 2.548439 2.564308 6.011823 1.414273 1.409315 0.000000 4.399533 6.230382 1.531684 5.173461 6.496459 2.553623 4.254061 2.846758 0.000000 2.979207 4.414875 1.546373 6.061294 4.603971 2.513294 4.766086 3.605232 2.472648 0.000000 2.954332 5.288946 1.545530 6.068637 4.756127 2.512969 4.769474 3.598684 2.472685 2.533705 0.000000 6.423166 7.125288 6.072361 1.542946 8.410522 4.780018 2.509818 3.615800 6.200534 7.188132 6.742300 0.000000 6.420511 6.502018 6.047326 1.543685 8.314390 4.762073 2.506668 3.607524 6.171914 6.703336 7.175291 2.518572 0.000000 6.537434 7.446416 5.193372 1.530422 8.763407 4.290949 2.553311 2.877670 4.797285 6.203735 6.204661 2.478465 2.479883 0.000000 1.390796 2.851356 2.556128 4.362688 3.584624 1.428128 2.836101 2.462517 3.882383 3.076793 3.085291 5.085971 5.069500 5.187234 0.000000 3.732013 4.094312 4.355529 2.521350 5.542053 2.829683 1.411956 2.446616 5.155841 5.088006 5.095038 3.031397 3.031877 3.853652 2.456470 0.000000 2.451456 2.885876 3.849543 3.816138 4.143257 2.448736 2.433277 2.817614 4.999608 4.389764 4.397272 4.337422 4.330854 4.986148 1.418635 1.401401 0.000000 1.540152 1.237931 4.263190 6.629375 1.347194 3.755415 5.151029 4.918606 5.768904 3.953980 4.415765 7.292797 7.014832 7.589297 2.512529 4.343882 2.974569 0.000000 3.753213 2.997781 6.379673 9.060044 1.481527 6.144011 7.597213 7.372350 7.889997 5.834863 6.194184 9.617685 9.382314 10.061026 4.940547 6.678264 5.303012 2.477614 0.000000 4.605223 5.995148 2.744682 2.782354 6.909075 2.170435 2.172320 1.088992 2.414850 3.852832 3.837308 3.885112 3.880923 2.474991 3.447452 3.434220 3.906596 5.864084 8.291872 0.000000 4.844871 6.331923 2.169911 4.866124 6.946905 2.821085 4.113390 2.794289 1.100002 2.694356 3.445079 6.083336 5.665738 4.374665 4.171089 5.126141 5.140692 6.074768 8.280988 2.208642 0.000000 4.835394 6.797211 2.170551 4.873821 7.021471 2.822431 4.117636 2.789651 1.100010 3.445678 2.695382 5.706319 6.067600 4.376277 4.177202 5.132749 5.146967 6.300451 8.467606 2.190156 1.818805 0.000000 4.939148 6.830885 2.137747 6.267270 6.829887 3.476318 5.344981 3.935925 1.099979 2.652145 2.652304 7.278054 7.247030 5.820633 4.681529 6.191978 5.911906 6.268355 8.180465 3.496790 1.789402 1.788783 0.000000 3.827202 5.332251 2.159428 6.975784 5.197562 3.456269 5.739534 4.485864 2.641849 1.100654 2.743083 8.095851 7.669310 6.957478 4.089501 6.143567 5.444885 4.769248 6.362710 4.551197 2.966653 3.651662 2.344594 0.000000 2.243610 3.546379 2.166333 6.412043 3.552863 2.745100 4.996468 4.031045 3.429705 1.095845 2.756935 7.450374 6.987175 6.788405 2.759046 5.010263 4.057971 2.986846 4.745175 4.520616 3.717419 4.292012 3.637382 1.802261 0.000000 3.558133 4.505529 2.163926 5.739134 5.188057 2.729781 4.574806 3.507835 2.713006 1.100055 3.479935 7.022304 6.177410 5.834429 3.371692 4.985151 4.479134 4.343435 6.325346 3.686055 2.468252 3.731126 3.037594 1.806564 1.804474 0.000000 3.545593 5.913066 2.162533 5.763094 5.438407 2.742603 4.595208 3.505451 2.697894 3.479489 1.100276 6.239904 7.031686 5.839192 3.407295 5.018404 4.516124 5.065470 6.902935 3.658807 3.718835 2.452040 3.016100 3.731587 3.764840 4.301332 0.000000 2.200133 4.579944 2.164218 6.395597 3.748423 2.728194 4.976544 4.006102 3.429786 2.769738 1.096299 6.995102 7.418696 6.768975 2.749193 4.992710 4.043212 3.569504 5.182819 4.491730 4.290974 3.711665 3.646140 3.110014 2.539807 3.766477 1.805030 0.000000 3.792419 6.046275 2.159394 6.991317 5.307643 3.456391 5.747873 4.487879 2.655743 2.730760 1.100679 7.720151 8.084423 6.972142 4.088414 6.149476 5.445423 5.132769 6.663880 4.550641 3.661960 2.988056 2.359189 2.478441 3.069529 3.730747 1.805794 1.805128 0.000000 6.276725 7.323536 5.774753 2.164207 8.318159 4.608570 2.732291 3.527420 5.854992 7.050719 6.239398 1.099947 3.470171 2.723988 5.006307 3.340464 4.449411 7.304953 9.600642 3.718699 5.908334 5.213443 6.886304 7.884747 7.341817 7.033644 5.595120 6.540532 7.193960 0.000000 7.497438 8.122019 6.998465 2.161624 9.489303 5.763356 3.457236 4.508906 6.970680 8.102314 7.718479 1.100737 2.733234 2.660382 6.144926 4.041176 5.388752 8.348779 10.679039 4.604613 6.763151 6.433805 8.035405 8.984682 8.428244 7.861687 7.187341 8.034168 8.658235 1.806924 0.000000 6.263527 6.712442 6.412706 2.174479 8.053417 4.997506 2.748487 4.036333 6.777085 7.443341 7.017834 1.098164 2.747720 3.441308 4.989991 2.717018 3.990031 6.951727 9.164550 4.546840 6.705516 6.368983 7.860491 8.417433 7.548952 7.308019 6.572121 7.102470 8.057559 1.799389 1.795932 0.000000 6.255965 6.041360 6.384563 2.174688 7.948021 4.975950 2.742473 4.025305 6.747053 6.971051 7.430817 2.750071 1.098216 3.442325 4.968532 2.713921 3.978598 6.654396 8.912222 4.540274 6.325091 6.691560 7.827804 8.002897 7.086732 6.494887 7.324863 7.515827 8.403138 3.752746 3.083716 2.521437 0.000000 7.494963 7.588188 6.977926 2.161727 9.404845 5.749082 3.454684 4.502914 6.947010 7.682504 8.094929 2.731051 1.100670 2.662931 6.131242 4.040348 5.382610 8.109954 10.469813 4.602294 6.397136 6.753300 8.009257 8.608910 8.028073 7.129113 7.875866 8.400824 8.980994 3.733664 2.482780 3.076841 1.797384 0.000000 6.274245 6.258248 5.730601 2.164863 8.154007 4.578019 2.728499 3.513600 5.803179 6.182784 7.016728 3.470026 1.099970 2.724377 4.979736 3.343410 4.440907 6.826889 9.197072 3.710988 5.150513 5.868656 6.830215 7.120338 6.519491 5.517199 7.018557 7.295575 7.848367 4.300722 3.734562 3.751860 1.798285 1.807420 0.000000 6.456197 7.289101 4.880427 2.166211 8.673466 4.146675 2.815480 2.815852 4.362786 5.694050 6.081666 3.446954 2.703360 1.099994 5.159760 4.146891 5.135232 7.475661 9.949219 2.250531 3.726265 4.143154 5.340020 6.401838 6.365440 5.181299 5.882078 6.697291 6.755906 3.739719 3.667437 4.298710 3.727638 2.991910 2.483017 0.000000 7.586928 8.378137 6.287637 2.142565 9.782953 5.381189 3.480413 3.966988 5.822730 7.278338 7.282481 2.665784 2.669395 1.100004 6.220263 4.652863 5.892427 8.588215 11.053161 3.557008 5.353631 5.358205 6.812611 8.018920 7.869156 6.860901 6.871023 7.852133 8.037381 3.050534 2.373257 3.657809 3.662038 2.378562 3.053511 1.790210 0.000000 6.453822 7.694327 4.898234 2.165885 8.735864 4.157201 2.814925 2.819514 4.387736 6.101399 5.708425 2.703968 3.448137 1.100011 5.167393 4.144214 5.135960 7.661138 10.105951 2.251705 4.170528 3.750468 5.366258 6.765733 6.729308 5.902883 5.193398 6.355309 6.436581 2.484605 2.991898 3.729013 4.299279 3.670745 3.739032 1.816819 1.790731 0.000000 4.593612 4.562564 5.448897 2.749117 6.147253 3.923103 2.200602 3.452011 6.224082 6.138821 6.146193 2.899950 2.913592 4.251446 3.430149 1.093977 2.143982 4.970432 7.144192 4.358695 6.148831 6.155694 7.271939 7.207525 6.003383 5.988099 6.023044 5.985346 7.213709 3.428555 3.792436 2.238973 2.254237 3.800742 3.450587 4.669326 4.847485 4.661669 0.000000 2.692129 2.468995 4.726531 4.679059 3.758389 3.438798 3.420150 3.909082 5.986140 5.099669 5.110245 5.026195 5.020863 5.960094 2.173536 2.158316 1.091478 2.683500 4.719821 4.998060 6.158552 6.166528 6.840655 6.136272 4.567371 5.231473 5.275742 4.557467 6.136232 5.184434 6.052021 4.472200 4.462167 6.046346 5.178321 6.144873 6.804466 6.144937 2.450062 0.000000 2.354194 3.230213 4.752925 8.025099 1.022203 4.717874 6.508998 6.044450 6.249559 4.537653 4.233461 8.531447 8.671290 8.853659 3.705562 5.830929 4.450342 2.045441 2.169925 6.874014 6.845216 6.705151 6.493414 5.000580 3.555607 5.301713 4.877272 3.162406 4.707872 8.307402 9.626557 8.242832 8.382789 9.748575 8.553430 8.802277 9.897905 8.698754 6.514810 4.199938 0.000000 4.326624 3.759845 6.672479 9.823805 2.130004 6.668029 8.336790 7.967264 8.133016 5.944984 6.441259 10.468860 10.160082 10.727393 5.602350 7.527783 6.148976 3.199561 1.102542 8.812966 8.535541 8.791433 8.285153 6.303519 4.857020 6.469244 7.249731 5.461235 6.739471 10.425581 11.533196 10.082659 9.756429 11.257096 9.892812 10.536061 11.748765 10.747655 8.071074 5.674052 2.556906 0.000000 4.052454 2.586411 6.685612 8.910451 2.113730 6.294027 7.509821 7.417929 8.175898 6.062745 6.735250 9.519969 9.053221 9.978427 5.048184 6.518327 5.216015 2.560655 1.100098 8.369741 8.432783 8.792876 8.547569 6.690484 4.992178 6.372059 7.453041 5.789730 7.271935 9.628711 10.543468 9.015443 8.515975 10.129129 8.829459 9.833336 10.928048 10.142489 6.884975 4.554007 3.032541 1.793560 0.000000 4.355523 3.728189 7.086349 9.542490 2.129916 6.776492 8.102822 7.969258 8.612263 6.708589 6.742837 9.942515 9.912399 10.611972 5.506897 7.092425 5.729774 3.185219 1.102645 8.923203 9.073560 9.093169 8.925073 7.239910 5.637424 7.258948 7.336410 5.678292 7.247677 9.881701 11.008467 9.413740 9.377349 10.980719 9.832695 10.598711 11.582807 10.615014 7.465361 5.025985 2.547278 1.799911 1.793455 0.000000 C14H25N3O2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:19,12,13,14,9,10,11,16,17,8,7,6,15,18,5,4,3,2,1/E:(2,3,4)(5,6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.4,17.4,18.1/rA:44OO1N4N4NC3C3C3CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6s7;s3;s3;s3;s4;s4;s4;s1s6;s7;s15s16;s1s2s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5519267 0.2196721 0.1721866 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= 13530 NPrTT= 67635 LenC2= 12044 LenP2D= 37975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -861.087505037796 -860.860754085722 0.226750952073 -861.264352100976 -0.403598015254 -861.156771766361 0.107580334615 -861.461957102457 -0.305185336096 -861.486380733619 -0.024423631161 -861.488398210784 -0.002017477166 -861.488706767399 -0.000308556615 -861.488737231000 -0.000030463601 -861.488742049770 -0.000004818770 -861.488962325127 -0.000220275357 -861.488963636368 -0.000001311241 -861.488962810979 0.000000825389 -861.488964592272 -0.000001781293 -861.488964707968 -0.000000115696 -861.488964712257 -0.000000004288 -861.488964712600 -0.000000000343 -861.488964712683 -0.000000000084 -861.488964712670 0.000000000014 -861.488964713 19 8.572207401799e+02 -5.062497897895e+03 1.796410332630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194722 IEndB= 194722 NGot= 402653184 MDV= 402532943 LenX= 402532943 LenY= 402474902 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.56D+02 7.92D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.01D+02 1.74D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.24D-01 5.06D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.32D-05 6.56D-04. 59 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.80D-09 6.44D-06. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.29D-13 6.92D-08. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.23D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 595 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.005 -2.266 174.170 6.097 -0.524 120.550 382.016 -11.295 313.740 24.448 -10.241 207.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5351.600S Tue Oct 3 21:16:00 2017 -19.04456 -18.97814 -14.39160 -14.38885 -14.25582 -10.26967 -10.23700 -10.22844 -10.22461 -10.19883 -10.19706 -10.19283 -10.19087 -10.19017 -10.18231 -10.18184 -10.17738 -10.16614 -10.11696 -1.23683 -1.18707 -1.18471 -1.17035 -1.07900 -1.04814 -0.96351 -0.95344 -0.92935 -0.92500 -0.92474 -0.91924 -0.87556 -0.86462 -0.84797 -0.81725 -0.79383 -0.76947 -0.75731 -0.74457 -0.72999 -0.71474 -0.71374 -0.70743 -0.70512 -0.67320 -0.66836 -0.65867 -0.64856 -0.64032 -0.63214 -0.62932 -0.62617 -0.62175 -0.61830 -0.61318 -0.60978 -0.60653 -0.60397 -0.60327 -0.59923 -0.59915 -0.59770 -0.59600 -0.58490 -0.56700 -0.56001 -0.54242 -0.52415 -0.50017 -0.46839 -0.46149 -0.43883 -0.31234 -0.30620 -0.23866 -0.23134 -0.22808 -0.20027 -0.19695 -0.19061 -0.18501 -0.17765 -0.17081 -0.16711 -0.16353 -0.15121 -0.14449 -0.14187 -0.13748 -0.11960 -0.11118 -0.10964 -0.10579 -0.10339 -0.10156 -0.10025 -0.09491 -0.08750 -0.08666 -0.08286 -0.07108 -0.06884 -0.05359 -0.05179 -0.04844 -0.04734 -0.04015 -0.03070 -0.03006 -0.02772 -0.02414 -0.01478 -0.01098 -0.00165 0.01079 0.01336 0.02197 0.02714 0.02955 0.03313 0.03908 0.04415 0.04803 0.05528 0.06134 0.06628 0.06836 0.07263 0.07329 0.08043 0.08580 0.08928 0.09517 0.10407 0.11253 0.12414 0.12612 0.13195 0.13711 0.13966 0.14654 0.15255 0.16207 0.16754 0.19221 0.20028 0.20979 0.21580 0.23362 0.23830 0.23912 0.24523 0.25684 0.26940 0.29107 0.29669 0.31530 0.32902 0.34341 0.36227 0.37139 0.38737 0.40358 0.42505 0.43091 0.43445 0.43676 0.44994 0.48206 0.52090 0.54749 0.56019 0.57714 0.60768 0.61362 0.62806 0.63849 0.65823 0.66423 0.67801 0.69059 0.69522 0.71221 0.71791 0.71887 0.73166 0.75938 0.77922 0.78920 0.80593 0.83349 0.83803 0.84189 0.84466 0.85136 0.88715 0.89216 0.89279 0.90068 0.90332 0.91352 0.91693 0.92418 0.92705 0.93234 0.94006 0.96134 0.97198 0.98593 1.00073 1.00924 1.02862 1.08085 1.10092 1.14955 1.18448 1.25559 1.34537 1.37079 1.45827 1.53148 22.04513 22.15518 22.27126 22.28147 22.30572 22.31628 22.32162 22.33348 22.33394 22.35041 22.35721 22.41406 22.47299 22.53436 31.21465 31.24259 31.25209 41.30680 41.31591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N C 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 H H H H H H H -0.394710 -0.183163 -0.238800 -0.252362 -0.338970 0.323118 0.586528 -0.482365 -0.599509 -0.567061 -0.570161 -0.552102 -0.551037 -0.595738 0.331662 -0.349160 -0.344235 0.275130 -0.586678 0.285372 0.271998 0.269747 0.292936 0.272044 0.306921 0.274701 0.270825 0.308606 0.272132 0.279193 0.279293 0.279174 0.281214 0.278406 0.280363 0.271611 0.293495 0.270893 0.272171 0.306828 0.352747 0.267713 0.280880 0.270348 2.00000 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 19 O O N N N C C C C C C C C C C C C C C -0.394710 -0.183163 -0.238800 -0.252362 0.013777 0.323118 0.586528 -0.196992 0.235173 0.286605 0.281403 0.285557 0.288946 0.240261 0.331662 -0.076990 -0.037407 0.275130 0.232263 2.00000 2.99070709e+00 1.91270884e+00 -6.28142278e-01 2.40004839e+02 -2.26566438e+00 1.74170210e+02 6.09672427e+00 -5.23688217e-01 1.20549962e+02 -3.7885 -0.0003 0.0005 0.0009 2.2192 8.2964 37.2736 42.5051 47.0841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2366 42.4977 47.0027 60.6862 79.6890 101.9293 124.0826 147.6031 152.4626 171.5009 178.0974 187.2480 218.8223 228.5468 246.3783 253.2241 264.0723 270.7496 291.8412 323.6565 329.9666 341.3267 356.2556 368.2082 380.0425 394.1591 413.6142 419.9160 444.1390 454.8393 493.3393 517.4088 538.2829 550.5365 622.2374 634.2934 635.5609 656.2124 675.0665 712.1945 735.8906 758.0663 800.5775 816.4353 836.8202 866.7130 881.5107 897.9467 906.8707 922.6041 929.5600 968.2233 984.1042 1042.2509 1046.5214 1062.2776 1096.5680 1103.0160 1103.6085 1110.0423 1122.1830 1134.7164 1144.3539 1168.9911 1188.3414 1207.0691 1208.4730 1216.8669 1217.6032 1243.7364 1249.1270 1262.4970 1298.4175 1376.5225 1410.8386 1415.9472 1417.5077 1421.2401 1423.4538 1438.3870 1446.6958 1450.5537 1452.3487 1455.2124 1455.8564 1460.7010 1461.4929 1465.7045 1473.2022 1476.4307 1479.9450 1480.4678 1489.6428 1493.0991 1495.3560 1499.5672 1506.7537 1511.6242 1579.0497 1614.3255 1805.8401 3013.5977 3029.3344 3029.7876 3033.1849 3034.5348 3035.5075 3038.6062 3109.4918 3140.2856 3145.3274 3146.3983 3146.6723 3149.2850 3151.6883 3152.8975 3152.9989 3154.8747 3161.5433 3163.7649 3169.7187 3178.5743 3186.9202 3199.3829 3213.4786 3556.0616 3.7797 4.7276 3.3032 3.5752 3.2453 1.0588 4.0430 2.6103 2.9376 1.4989 1.9983 1.1538 3.8765 3.1951 1.0986 1.4013 1.9560 3.3241 3.0435 3.1599 1.4507 1.9331 1.1326 2.6418 2.8909 2.9323 3.2793 2.7815 3.5276 3.1987 3.2358 4.3108 3.4317 3.3820 5.5829 1.1784 4.4758 6.1373 7.7551 5.6276 3.6260 4.4152 3.4644 4.4502 1.5486 1.7650 4.3959 3.0235 2.3085 2.9584 2.7287 1.3776 4.6903 1.1902 1.1891 2.9620 1.3367 1.2987 1.5396 1.2937 1.2902 2.1091 1.8820 2.2102 1.4410 1.7686 1.7955 1.7178 1.7840 2.0459 2.0517 2.6106 1.4052 5.5381 1.8295 1.1464 1.1517 1.1345 1.5508 1.1997 1.0467 1.2374 1.0526 1.1483 1.2017 1.0439 1.1435 1.0626 1.0445 1.0405 1.0477 1.0552 1.0481 1.5168 1.0865 1.0692 1.1973 1.2686 7.8813 6.2210 10.6732 1.0341 1.0321 1.0324 1.0318 1.0325 1.0329 1.0335 1.1042 1.1022 1.1052 1.1052 1.1060 1.1064 1.1063 1.1066 1.1059 1.1061 1.0972 1.1055 1.1003 1.1048 1.1037 1.0957 1.0898 1.0778 0.0031 0.0050 0.0043 0.0078 0.0121 0.0065 0.0367 0.0335 0.0402 0.0260 0.0373 0.0238 0.1094 0.0983 0.0393 0.0529 0.0804 0.1436 0.1527 0.1950 0.0931 0.1327 0.0847 0.2110 0.2460 0.2684 0.3305 0.2890 0.4100 0.3899 0.4640 0.6799 0.5859 0.6039 1.2736 0.2793 1.0652 1.5571 2.0822 1.6818 1.1569 1.4949 1.3082 1.7477 0.6389 0.7812 2.0126 1.4364 1.1186 1.4837 1.3892 0.7609 2.6763 0.7618 0.7673 1.9693 0.9470 0.9310 1.1048 0.9392 0.9573 1.6000 1.4521 1.7795 1.1989 1.5183 1.5449 1.4987 1.5583 1.8647 1.8862 2.4516 1.3958 6.1827 2.1455 1.3542 1.3635 1.3502 1.8513 1.4624 1.2907 1.5340 1.3081 1.4327 1.5007 1.3122 1.4391 1.3449 1.3356 1.3364 1.3520 1.3626 1.3704 1.9923 1.4314 1.4165 1.6015 1.7079 11.5782 9.5519 20.5070 5.5332 5.5807 5.5838 5.5929 5.6015 5.6074 5.6221 6.2901 6.4039 6.4420 6.4463 6.4525 6.4650 6.4747 6.4813 6.4774 6.4865 6.4616 6.5196 6.5131 6.5763 6.6045 6.6083 6.6306 8.0302 4.1223 6.2361 2.1432 0.8052 0.6660 0.0250 2.1453 2.1273 1.2101 0.9530 1.6713 0.0281 3.0391 2.8776 0.4636 0.1342 0.1617 1.5571 12.3062 10.5561 3.4558 3.4415 0.9314 0.9394 0.8525 20.6895 5.1333 2.4195 8.4329 3.1914 26.8490 16.5237 11.9929 10.8655 9.1173 110.3202 9.4494 9.6258 42.3527 3.7748 5.6824 198.4793 3.1991 177.4017 35.5458 0.0664 22.3660 0.2479 53.0808 31.4734 14.3798 0.1502 139.6381 0.0828 0.0442 76.2852 1.7833 0.2825 28.8513 0.8755 0.0486 3.4138 187.3578 130.2708 1.4888 0.0561 0.1920 6.6483 3.5404 5.3740 49.2881 64.5398 7.2428 3.3569 12.8841 21.3249 21.4249 22.3069 9.2513 54.5190 0.6577 105.7413 1.0757 9.6830 44.0623 2.0544 27.1553 12.7515 0.5026 22.9689 9.1763 65.5922 27.4767 238.4712 86.7325 40.4163 60.4205 28.2569 3.5483 4.1004 319.2611 12.9833 3.0395 2.3267 0.8722 4.7437 0.1541 4.8287 7.4403 0.9498 0.3086 0.5165 0.3459 0.0969 2.3832 3.3773 4.6737 5.6001 2.9800 0.6223 1.2617 2.2768 3.1242 5.0031 0.3168 71.6302 8 8 7 7 7 6 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 1 1 1 1 1 1 1 0.00 -0.02 -0.08 0.09 -0.05 -0.08 -0.02 -0.01 -0.04 0.00 0.00 0.05 -0.03 0.06 0.13 -0.01 -0.01 -0.04 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.03 -0.01 -0.01 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