Gaussian 09 GINC-KIMIK2026 CBGUSER 000066571 EM64L-G09RevD.01 30-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 276.1601999999998 0 1 AuxInfo=1/0/N:20,21,18,19,8,9,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(5,6)(7,8)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNCCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s3;s18;s19;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21003.inp" -scrdir="/scratch/" chk=000066571.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066571 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 11 12 13 18 15 19 7 7 8 9 10 17 11 22 23 12 24 25 13 14 26 27 28 29 16 15 30 17 17 31 20 32 33 21 34 35 36 37 38 39 40 41 1.4275 1.4271 1.3631 1.4259 1.3635 1.4257 1.2539 1.2538 1.4695 1.4669 1.3987 1.4221 1.5245 1.0975 1.0935 1.5248 1.0964 1.097 1.4103 1.4098 1.0969 1.0946 1.0946 1.0968 1.3949 1.3948 1.0875 1.3949 1.3949 1.0873 1.5139 1.0971 1.0953 1.5138 1.0971 1.0954 1.0937 1.0949 1.0951 1.0937 1.095 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 15 8 8 9 4 4 5 6 6 6 11 11 22 6 6 6 12 12 24 6 6 13 1 1 1 8 8 26 1 1 1 9 9 28 2 2 10 10 10 15 3 3 14 13 13 17 7 7 15 2 2 2 20 20 32 3 3 3 21 21 34 18 18 18 36 36 37 19 19 19 39 39 40 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 18 19 9 10 10 5 17 17 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 8 26 27 26 27 27 9 28 29 28 29 29 10 16 16 15 30 30 14 17 17 17 31 31 15 16 16 20 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 110.5965 116.9943 116.9843 115.1863 118.1781 119.9148 122.1907 118.9024 118.9069 109.7115 108.1166 113.4293 109.4276 108.8558 107.2156 109.7456 111.274 109.1974 108.6739 109.2298 108.6871 121.6501 120.4491 117.9008 110.4588 109.4842 107.8453 111.3557 109.9282 107.6634 110.5206 107.9299 109.3823 109.9489 111.33 107.6243 119.8485 119.1084 121.0431 121.0547 120.2242 118.7052 118.9105 121.0874 120.002 119.9957 118.7 121.3016 120.737 119.259 120.0037 109.0005 111.0198 108.9958 109.1735 109.7959 108.843 109.0109 111.0825 108.9415 109.2048 109.7575 108.83 110.9755 110.6274 110.5526 108.8577 108.8466 106.8668 110.8955 110.6755 110.7188 108.8305 108.67 106.9353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 18 18 13 13 13 19 19 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 4 4 5 5 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 14 14 6 6 13 13 2 2 10 10 10 10 30 30 3 3 14 14 13 13 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 12 12 12 13 13 18 18 18 15 15 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 26 27 9 28 29 10 16 20 32 33 14 17 21 34 35 11 22 23 11 22 23 12 24 25 12 24 25 13 14 13 14 15 16 15 16 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 2 16 2 16 15 30 15 30 17 31 17 31 3 17 3 17 7 16 7 16 7 15 7 15 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 62.7471 -60.2281 -177.102 -62.6971 177.0377 60.2181 119.9561 -60.0029 -150.6026 -30.309 89.5725 -60.008 119.9128 -150.6007 -30.2223 89.6469 49.423 -69.8497 171.3887 -159.2792 81.4481 -37.3135 -49.3577 -169.6772 70.3463 159.8785 39.559 -80.4175 60.0397 -120.0036 -150.0531 29.9037 -179.8253 0.005 0.156 179.9863 -54.4986 67.3797 -173.3911 63.9658 -174.1558 -54.9266 -179.1566 -57.2782 61.951 54.4225 173.4708 -67.3516 176.3086 -64.6431 54.5345 -65.2617 53.7866 172.9642 0.0149 179.9731 -179.9428 0.0153 -179.969 1.4996 -0.0107 -178.5421 179.946 -0.6445 -0.0125 179.3971 179.9249 0.0033 -1.5219 178.5565 -0.091 -179.92 179.829 -0.0001 -179.8269 0.0046 0.7792 -179.3892 -179.3279 -58.3853 59.7938 59.2479 -179.8095 -61.6304 -59.9993 60.9433 179.1224 -178.1902 -57.303 61.0961 60.283 -178.8299 -60.4307 -58.9443 61.9428 -179.658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12118 LenP2D= 38155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.80D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00334 0.00466 0.00594 0.00762 0.00884 0.01043 0.01236 0.01701 0.01756 0.01828 0.01895 0.01937 0.01988 0.02037 0.02089 0.02126 0.02173 0.02243 0.02471 0.02659 0.03403 0.04422 0.05026 0.05163 0.05550 0.05611 0.05627 0.05675 0.05710 0.05771 0.05783 0.05798 0.05839 0.05872 0.06290 0.06346 0.08949 0.09000 0.09086 0.09242 0.09513 0.10954 0.11107 0.11196 0.11659 0.11714 0.13285 0.13601 0.14017 0.15758 0.15939 0.15978 0.15983 0.16003 0.16017 0.16091 0.16121 0.16572 0.17032 0.21866 0.21950 0.22350 0.22805 0.23360 0.23806 0.24571 0.24959 0.25480 0.25678 0.26047 0.27981 0.28671 0.29558 0.30857 0.30988 0.32225 0.33741 0.33954 0.34001 0.34022 0.34031 0.34048 0.34089 0.34207 0.34212 0.34230 0.34246 0.34249 0.34271 0.34278 0.34293 0.34363 0.34401 0.34406 0.34598 0.34882 0.35375 0.35408 0.37922 0.39705 0.40229 0.40823 0.41447 0.41666 0.42021 0.43702 0.45013 0.47159 0.47509 0.48469 0.52932 0.54679 0.57779 0.67674 0.79544 0.82442 RFO step: Lambda=-2.78187906D-08. 1 2 0.00074971 0.00000084 0.00000070 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 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 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 2.78606 2.77294 2.66092 2.79676 2.62499 2.80051 2.47032 2.44263 2.81625 2.79672 2.65306 2.76525 2.90026 2.10291 2.07642 2.91447 2.08722 2.10531 2.73059 2.68656 2.09944 2.08258 2.08364 2.10099 2.63903 2.67749 2.06131 2.70129 2.68214 2.06336 2.88349 2.09493 2.09509 2.88307 2.09667 2.09667 2.08799 2.08581 2.08502 2.08872 2.08370 2.08362 1.90419 2.05044 2.07117 1.96277 2.11524 2.09236 2.14027 2.04628 2.09663 1.92843 1.90091 1.90668 1.90468 1.91913 1.90374 1.91846 1.91108 1.94051 1.88942 1.90901 1.89450 2.12728 2.10919 2.04565 1.93973 1.91537 1.84134 1.91739 1.93342 1.91531 1.95361 1.84680 1.91659 1.92690 1.90758 1.91148 2.04138 2.14892 2.09205 2.15396 2.06089 2.06714 2.14046 2.08342 2.05906 2.13142 2.13163 2.01972 2.16953 2.02963 2.08398 1.86753 1.90149 1.90823 1.94584 1.94465 1.89540 1.85221 1.90847 1.90919 1.94573 1.94491 1.90244 1.91529 1.93806 1.93346 1.88905 1.89189 1.89489 1.92024 1.93004 1.92929 1.89790 1.89852 1.88705 1.03388 -1.09046 3.13048 -1.03606 -3.13584 1.08595 3.04300 -0.05459 -3.09365 -0.98771 1.08124 -0.02821 3.13731 -3.11165 -1.01086 1.07133 0.93850 -1.15343 3.05196 -2.69691 1.49435 -0.58344 -0.92705 -3.00051 1.18933 2.70115 0.62769 -1.46565 0.81813 -2.37444 -2.85308 0.23753 3.10472 -0.04656 -0.04194 3.08996 -0.98701 1.13615 -3.02811 1.10265 -3.05737 -0.93844 -3.09306 -0.96990 1.14903 0.98353 3.03595 -1.14365 3.07025 -1.16051 0.94307 -1.15162 0.90079 3.00438 0.01240 3.11149 -3.07998 0.01912 -3.09457 0.10033 -0.00165 -3.08994 3.07331 -0.03578 -0.02305 -3.13214 -3.13016 -0.01218 -0.04205 3.07593 -0.02402 3.12755 3.14039 0.00877 -3.12370 0.00871 -0.01265 3.11976 3.12612 -1.06931 1.03775 1.04866 3.13641 -1.03972 -1.07207 1.01568 3.12274 -3.14144 -1.04459 1.04459 1.06530 -3.12102 -1.03185 -1.06458 1.03228 3.12146 0.00001 0.00002 0.00004 0.00000 0.00006 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00007 -0.00008 0.00000 -0.00004 0.00000 0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00009 0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00003 -0.00008 0.00075 0.00092 -0.00097 -0.00098 -0.00099 -0.00112 -0.00125 0.00048 0.00053 0.00056 0.00002 0.00001 -0.00004 0.00031 0.00030 0.00025 -0.00009 -0.00007 -0.00012 -0.00036 -0.00034 -0.00039 -0.00020 -0.00008 0.00009 0.00021 0.00226 0.00220 0.00230 0.00223 0.00005 0.00003 0.00011 0.00006 0.00004 0.00011 0.00010 0.00008 0.00015 0.00007 0.00003 0.00012 0.00008 0.00004 0.00013 0.00011 0.00006 0.00015 0.00026 0.00009 0.00014 -0.00003 -0.00032 -0.00032 -0.00020 -0.00020 0.00008 0.00019 0.00026 0.00037 0.00006 0.00019 0.00007 0.00020 0.00010 0.00017 -0.00002 0.00005 -0.00021 -0.00027 -0.00031 -0.00038 0.00002 -0.00003 0.00004 0.00007 0.00002 0.00009 0.00006 0.00001 0.00008 0.00053 0.00047 0.00045 0.00054 0.00048 0.00046 0.00055 0.00050 0.00047 2.78611 2.77299 2.66101 2.79676 2.62511 2.80053 2.47033 2.44263 2.81624 2.79672 2.65305 2.76531 2.90030 2.10288 2.07641 2.91448 2.08720 2.10528 2.73061 2.68656 2.09943 2.08258 2.08363 2.10097 2.63902 2.67752 2.06129 2.70123 2.68212 2.06335 2.88348 2.09494 2.09509 2.88310 2.09667 2.09666 2.08800 2.08581 2.08502 2.08871 2.08371 2.08360 1.90420 2.05036 2.07125 1.96278 2.11528 2.09244 2.14028 2.04627 2.09663 1.92843 1.90091 1.90667 1.90469 1.91909 1.90379 1.91844 1.91110 1.94049 1.88940 1.90900 1.89454 2.12731 2.10923 2.04558 1.93973 1.91537 1.84128 1.91736 1.93344 1.91537 1.95357 1.84676 1.91658 1.92694 1.90756 1.91154 2.04139 2.14885 2.09211 2.15398 2.06095 2.06707 2.14046 2.08342 2.05907 2.13139 2.13163 2.01974 2.16953 2.02962 2.08399 1.86754 1.90143 1.90826 1.94585 1.94465 1.89540 1.85218 1.90844 1.90926 1.94580 1.94483 1.90243 1.91525 1.93806 1.93353 1.88904 1.89186 1.89491 1.92026 1.92995 1.92932 1.89789 1.89856 1.88706 1.03384 -1.09046 3.13043 -1.03608 -3.13586 1.08587 3.04374 -0.05367 -3.09461 -0.98869 1.08025 -0.02933 3.13606 -3.11117 -1.01033 1.07189 0.93852 -1.15342 3.05192 -2.69659 1.49465 -0.58319 -0.92714 -3.00058 1.18921 2.70079 0.62735 -1.46604 0.81794 -2.37452 -2.85299 0.23774 3.10698 -0.04436 -0.03965 3.09219 -0.98696 1.13619 -3.02800 1.10271 -3.05733 -0.93833 -3.09296 -0.96982 1.14918 0.98361 3.03598 -1.14353 3.07034 -1.16048 0.94320 -1.15151 0.90086 3.00454 0.01266 3.11158 -3.07983 0.01909 -3.09489 0.10001 -0.00185 -3.09015 3.07340 -0.03559 -0.02279 -3.13177 -3.13010 -0.01199 -0.04198 3.07613 -0.02392 3.12772 3.14037 0.00882 -3.12391 0.00844 -0.01296 3.11938 3.12615 -1.06934 1.03779 1.04873 3.13643 -1.03963 -1.07201 1.01570 3.12282 -3.14091 -1.04411 1.04504 1.06585 -3.12054 -1.03138 -1.06402 1.03277 3.12193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.006279 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.299814e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 11 12 13 18 15 19 7 7 8 9 10 17 11 22 23 12 24 25 13 14 26 27 28 29 16 15 30 17 17 31 20 32 33 21 34 35 36 37 38 39 40 41 1.4743 1.4674 1.4081 1.48 1.3891 1.482 1.3072 1.2926 1.4903 1.48 1.4039 1.4633 1.5348 1.1128 1.0988 1.5423 1.1045 1.1141 1.445 1.4217 1.111 1.1021 1.1026 1.1118 1.3965 1.4169 1.0908 1.4295 1.4193 1.0919 1.5259 1.1086 1.1087 1.5257 1.1095 1.1095 1.1049 1.1038 1.1033 1.1053 1.1026 1.1026 -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 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 11 13 15 8 8 9 4 4 5 6 6 6 11 11 22 6 6 6 12 12 24 6 6 13 1 1 1 8 8 26 1 1 1 9 9 28 2 2 10 10 10 15 3 3 14 13 13 17 7 7 15 2 2 2 20 20 32 3 3 3 21 21 34 18 18 18 36 36 37 19 19 19 39 39 40 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 18 19 9 10 10 5 17 17 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 8 26 27 26 27 27 9 28 29 28 29 29 10 16 16 15 30 30 14 17 17 17 31 31 15 16 16 20 32 33 32 33 33 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 109.1021 117.4814 118.6692 112.4586 121.1942 119.8832 122.6284 117.243 120.1279 110.4907 108.9142 109.2449 109.13 109.9581 109.0762 109.9194 109.4965 111.1828 108.2559 109.378 108.5471 121.8843 120.8477 117.2069 111.1386 109.7424 105.5007 109.8585 110.7766 109.7389 111.9335 105.8136 109.8123 110.4031 109.296 109.5196 116.9623 123.1243 119.8657 123.4131 118.0802 118.4385 122.6396 119.3713 117.9755 122.1211 122.1335 115.7213 124.3049 116.2893 119.4035 107.0017 108.9471 109.3333 111.4881 111.4203 108.5986 106.1239 109.347 109.3886 111.4821 111.4353 109.0015 109.7381 111.0427 110.7792 108.2348 108.3972 108.5694 110.0215 110.583 110.5401 108.7416 108.7772 108.12 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 18 18 13 13 13 19 19 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 4 4 5 5 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 14 14 6 6 13 13 2 2 10 10 10 10 30 30 3 3 14 14 13 13 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 12 12 12 13 13 18 18 18 15 15 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 26 27 9 28 29 10 16 20 32 33 14 17 21 34 35 11 22 23 11 22 23 12 24 25 12 24 25 13 14 13 14 15 16 15 16 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 2 16 2 16 15 30 15 30 17 31 17 31 3 17 3 17 7 16 7 16 7 15 7 15 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 59.2371 -62.479 179.3631 -59.3616 -179.6703 62.2202 174.3509 -3.1275 -177.2529 -56.5917 61.9502 -1.6165 179.7545 -178.2844 -57.9182 61.3826 53.7719 -66.0869 174.8644 -154.5213 85.6199 -33.4289 -53.1159 -171.9165 68.1437 154.7646 35.964 -83.9758 46.8756 -136.0456 -163.4694 13.6093 177.8873 -2.6677 -2.4032 177.0418 -56.5516 65.0967 -173.4977 63.1773 -175.1743 -53.7688 -177.2194 -55.571 65.8346 56.3524 173.9472 -65.5261 175.9126 -66.4926 54.0342 -65.9831 51.6117 172.1385 0.7104 178.2753 -176.4696 1.0953 -177.3057 5.7483 -0.0947 -177.0406 176.0878 -2.0503 -1.3205 -179.4586 -179.3448 -0.6977 -2.4092 176.2379 -1.376 179.1951 179.9312 0.5024 -178.9747 0.499 -0.7247 178.749 179.1138 -61.2669 59.4587 60.0837 179.7031 -59.5713 -61.4251 58.1942 178.9198 -179.9915 -59.8504 59.8507 61.0374 -178.8216 -59.1205 -60.9958 59.1452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.1601999999998 AuxInfo=1/0/N:20,21,18,19,8,9,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(5,6)(7,8)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNCCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s3;s18;s19;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.996705 0.000000 7.315953 5.516203 0.000000 9.127495 4.936775 4.079000 0.000000 9.099530 5.921093 2.469222 2.195249 0.000000 2.810579 2.822730 4.813214 6.335181 6.348735 0.000000 8.441360 4.808128 2.826276 1.253871 1.253767 5.640232 0.000000 2.425518 3.014990 5.851953 7.042058 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6.569299 2.247431 6.104501 7.690888 7.630799 1.806553 0.000000 7.466382 3.386049 8.653460 6.429718 8.296411 6.049811 7.011222 5.653675 7.438984 5.810160 6.063558 7.713021 4.599633 7.029240 7.309568 4.979374 6.381419 2.165159 9.703243 1.104918 11.020705 6.434702 4.649787 7.839912 8.159593 5.514221 6.221016 8.811007 7.318137 7.954674 4.461429 2.527676 2.535368 9.631645 9.750057 0.000000 6.076185 2.684822 8.258341 6.776303 8.369946 4.956783 7.105496 4.227437 6.334631 4.989750 4.615440 6.550423 4.035608 6.330338 6.877154 4.802010 6.201752 2.180840 9.134940 1.103762 10.545524 4.904639 3.188573 6.939153 6.932240 4.267163 4.618983 7.640692 6.342553 7.130830 4.609033 3.109895 2.533986 9.074283 8.995505 1.789515 0.000000 5.964366 2.665741 8.143257 6.774540 8.283793 4.844790 7.051934 4.502008 6.098796 4.900664 4.639955 6.162214 3.992629 6.218302 6.773269 4.773147 6.135444 2.177207 8.995581 1.103347 10.398261 5.451901 3.680781 6.502480 6.927939 3.917733 4.925744 7.240620 5.665546 7.015095 4.618840 2.539393 3.106608 8.751425 9.031860 1.791012 1.792013 0.000000 9.013085 8.673348 3.380022 7.447761 5.416319 7.093248 6.149494 8.335592 6.617186 6.407193 9.368575 7.928416 7.316403 4.998897 4.595424 7.046241 5.810564 9.709618 2.168877 11.041707 1.105304 8.196414 8.853708 5.913550 6.296701 9.745921 10.257972 7.905969 8.336240 4.430236 7.937269 9.598654 9.769003 2.538495 2.537529 11.864732 11.296552 11.137039 0.000000 9.408995 8.204288 2.649756 6.215269 4.114931 7.120017 4.975315 8.263412 7.003637 6.172176 9.501745 8.465550 6.803283 4.782183 3.983050 6.265131 4.926126 9.068006 2.174007 10.492995 1.102647 8.099049 8.584833 6.436616 6.706649 9.883848 10.334413 8.652865 8.866351 4.542640 7.024346 8.964311 8.944646 3.105341 2.532861 11.223230 10.747232 10.752800 1.794633 0.000000 9.374094 8.162675 2.649095 6.213530 4.079102 7.088460 4.959985 8.419842 6.884006 6.153004 9.517022 8.235412 6.779718 4.766466 3.965939 6.246647 4.910071 8.999874 2.173430 10.407610 1.102602 8.469960 8.764752 6.090897 6.821496 9.725798 10.465113 8.394688 8.443489 4.552661 7.001452 8.714468 9.053407 2.532738 3.104511 11.121837 10.812549 10.521175 1.794995 1.785440 0.000000 0.3669546 0.2014924 0.1329937 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11993 LenP2D= 37493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.74D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 240 240 240 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1029.20355223139 -1029.36545702910 -0.161904797711 -1029.54593702378 -0.180479994682 -1026.00582767806 3.540109345724 -1029.06762729618 -3.061799618118 -1029.61200810716 -0.544380810979 -1029.64958193553 -0.037573828375 -1029.65562913090 -0.006047195372 -1029.65731093562 -0.001681804720 -1029.65733685140 -0.000025915776 -1029.65734410089 -0.000007249490 -1029.65740317408 -0.000059073187 -1029.65740187829 0.000001295785 -1029.65740347104 -0.000001592751 -1029.65740358082 -0.000000109779 -1029.65740373712 -0.000000156301 -1029.65740374362 -0.000000006496 -1029.65740374425 -0.000000000628 -1029.65740374429 -0.000000000047 -1029.65740374430 -0.000000000010 -1029.65740374 20 1.026538577899e+03 -5.961744582782e+03 2.128096428096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23058761e+00 7.81519956e-01 1.28979967e+00 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 8 8 8 8 8 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 0.022873747 0.021243787 -0.009777983 0.030896900 0.005172392 -0.018504927 -0.012582418 -0.001533313 -0.020929666 -0.001554640 -0.060441206 0.001469319 -0.044208857 0.027721254 -0.001100754 -0.001780136 -0.016043998 0.010725860 0.006998288 0.009263602 -0.000334677 0.007202391 -0.001842265 0.001663580 -0.002290754 -0.001379710 -0.003382146 0.004415585 0.019400911 -0.002138012 -0.000618517 -0.012898971 -0.011548734 -0.006081630 0.006639192 0.008793508 -0.022429967 -0.003697162 -0.004495648 0.006300242 -0.001603330 0.004697078 0.009253364 0.014844877 0.003067502 0.009102922 -0.004295080 -0.002487767 0.007297666 -0.005611724 -0.002402807 0.002831979 -0.019330505 0.018227787 -0.003577923 0.020328813 0.016555853 0.006193884 0.001252761 -0.004247400 -0.007094393 -0.001999368 -0.003669753 0.001091919 0.006560456 -0.009271189 -0.006293191 -0.005949571 0.004061101 -0.005937492 -0.001968592 0.002700681 -0.000274386 0.012191412 -0.004208953 -0.001252508 -0.008650427 0.007125038 0.004205903 0.002304892 -0.004390699 0.002286888 0.005933099 -0.000661580 -0.001551833 -0.007994402 0.008127224 0.000618847 0.003648549 -0.000364706 -0.005081734 -0.002755709 0.000132527 -0.005901273 0.004142221 0.004194486 -0.006004695 -0.007807473 0.000725146 0.005343390 -0.003996149 0.005129711 0.006379012 0.009000612 0.001086734 -0.000076148 -0.004753362 0.004950188 0.002207793 -0.004520779 -0.004378104 0.002667914 0.005301698 0.003002974 0.000325401 0.005655864 0.005123693 -0.001737262 0.003402889 -0.004610641 -0.002164280 -0.004936186 0.001346155 0.060441206 0.011014184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.69770955469 -1029.69773370103 -0.000024146345 -1029.69773392528 -0.000000224245 -1029.69773384938 0.000000075894 -1029.69773395844 -0.000000109059 -1029.69773396265 -0.000000004208 -1029.69773396300 -0.000000000351 -1029.69773396302 -0.000000000019 -1029.69773396305 -0.000000000035 -1029.69773396 9 1.024964514391e+03 -5.877191494853e+03 2.086930787900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.803914 -18.802633 -18.774080 -18.765381 -18.762303 -14.179827 -14.041596 -9.989464 -9.976919 -9.973385 -9.967034 -9.966895 -9.958416 -9.956859 -9.953056 -9.951280 -9.938819 -9.920942 -9.920125 -9.904969 -9.896453 -1.072266 -0.982549 -0.978963 -0.949770 -0.914191 -0.882367 -0.797563 -0.736525 -0.722423 -0.715968 -0.706866 -0.671386 -0.667893 -0.616172 -0.612151 -0.595348 -0.574887 -0.549058 -0.537961 -0.525849 -0.504261 -0.482013 -0.469260 -0.464711 -0.444726 -0.440729 -0.439822 -0.438218 -0.433512 -0.433017 -0.422579 -0.413728 -0.402360 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85934 0.95064 0.90200 1.18654 1.01169 1.20245 0.39261 0.23306 0.37112 1.13232 0.85936 0.94072 0.91721 1.12388 0.99960 1.30754 0.35059 0.18895 0.47736 1.13237 0.85925 0.95101 0.90961 1.13829 0.99279 1.28922 0.32181 0.15570 0.45576 1.13274 0.85887 0.98626 0.92954 1.35800 0.85949 1.07453 0.46097 0.19590 0.39861 1.13277 0.85881 0.99202 0.92698 1.00438 1.23916 1.04096 0.26185 0.37077 0.37501 1.15917 0.83107 0.81235 0.74725 0.97348 0.97351 1.12238 0.12806 0.09953 0.32654 1.15965 0.83049 0.89098 0.64846 0.98261 0.95364 0.97481 0.14732 0.08461 0.31812 1.17429 0.81417 0.73335 0.63780 0.82221 0.97168 0.85428 0.04737 0.18668 0.12865 1.17430 0.81420 0.73310 0.62831 0.91649 0.78815 0.94069 0.10039 0.09043 0.19358 1.17437 0.81389 0.76150 0.36397 0.86052 0.91167 0.80209 -0.12261 -0.09518 0.19558 1.17441 0.81415 0.74576 0.60591 0.91517 0.71760 0.95610 0.12636 0.06613 0.19306 1.17440 0.81412 0.74258 0.62561 0.79865 0.94829 0.84239 0.06322 0.18271 0.12687 1.17435 0.81392 0.76427 0.31324 0.83452 0.86762 0.85621 0.03940 -0.13616 0.21155 1.17421 0.81405 0.73562 0.57527 0.88873 0.93538 0.84638 0.04957 0.16885 0.32149 1.17441 0.81387 0.77196 0.30595 0.84663 0.88265 0.81122 0.12061 -0.12984 0.18100 1.17427 0.81399 0.74387 0.59050 0.89897 0.96558 0.78797 0.14498 0.15789 0.26645 1.17426 0.81391 0.74914 0.42106 0.81575 0.89336 0.89503 -0.09708 -0.16641 0.22960 1.17442 0.81419 0.74797 0.61220 0.93708 0.67626 0.96526 0.09581 0.03214 0.18005 1.17443 0.81418 0.74892 0.61181 0.94036 0.67536 0.96210 0.11189 0.03826 0.17042 1.17421 0.81432 0.72444 0.69479 0.86813 0.91776 0.93461 0.13570 0.19826 0.22745 1.17421 0.81432 0.72527 0.69406 0.86415 0.91432 0.94296 0.12607 0.18021 0.24257 0.51068 0.27213 0.50607 0.22345 0.51280 0.25888 0.51030 0.27159 0.51162 0.28537 0.51506 0.26620 0.51502 0.26242 0.51158 0.29197 0.51812 0.21021 0.50472 0.18688 0.51371 0.26564 0.51433 0.26865 0.51458 0.27699 0.51471 0.27655 0.50689 0.27511 0.50896 0.26679 0.50840 0.26050 0.50747 0.28987 0.50754 0.25177 0.50753 0.25165 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 O O O O O 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 -0.241868 -0.297520 -0.205814 -0.254913 -0.202707 -0.173356 0.009310 -0.370478 -0.379639 0.334198 -0.314654 -0.318842 0.261065 -0.509561 0.221529 -0.544464 0.271371 -0.235387 -0.247726 -0.689677 -0.678145 0.217183 0.270484 0.228314 0.218109 0.203005 0.218743 0.222555 0.196450 0.271671 0.308401 0.220653 0.217014 0.208436 0.208739 0.218002 0.224251 0.231100 0.202667 0.240685 0.240814 0.00000 2.31510371e+00 1.26872295e+00 -4.23912539e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8844 3.2248 -0.1077 6.7110 -155.3241 -109.2325 -122.7092 -28.9624 4.5917 4.0312 -26.2355 19.8561 6.3794 -28.9624 4.5917 4.0312 46.5342 22.5109 -90.5880 11.0390 26.7410 -42.9855 -1.9346 4.1410 -15.5824 0.9424 -6996.1473 -3367.2292 -314.6617 -496.0396 221.7024 -222.6112 43.4304 138.7229 17.2034 -1744.2239 -1039.9342 -646.7510 80.4868 101.6256 25.9915 0 -1029.697734 4.785E-9 1.623E-5 -19.5054634,14.7625485,4.7429148,-21.5328556,3.41383,2.9971224 C01 [X(C14H20N2O5)] 2.3151037 1.268723 -0.0423913 @ 0.000017312 0.000005960 -0.000019372 0.000042169 -0.000020355 0.000028762 -0.000043796 0.000037454 -0.000020582 0.000005173 0.000026466 0.000012091 0.000024522 -0.000001533 -0.000000878 -0.000015641 0.000002817 -0.000020981 -0.000053088 -0.000036267 0.000005304 -0.000008524 0.000000893 -0.000006493 0.000000010 0.000001350 0.000000127 0.000032922 -0.000012766 0.000014061 0.000008690 -0.000019365 0.000001674 -0.000015618 0.000011852 0.000024091 -0.000057736 0.000037120 -0.000018179 0.000004549 0.000010280 -0.000013334 0.000038790 -0.000060132 0.000017934 -0.000006244 -0.000019034 0.000000637 0.000027046 0.000044647 0.000000776 -0.000005423 -0.000004672 -0.000010581 0.000001101 -0.000013004 0.000008539 -0.000006657 0.000009411 -0.000007429 -0.000003411 0.000008979 0.000006313 0.000000180 -0.000002052 0.000003373 -0.000000865 -0.000000633 0.000003216 0.000007956 0.000000313 -0.000005770 0.000005177 -0.000005386 -0.000001577 -0.000003921 0.000001760 -0.000004788 -0.000000431 0.000002917 -0.000005031 0.000004323 -0.000000957 -0.000007477 -0.000000463 -0.000000788 -0.000009389 -0.000006383 -0.000008387 0.000008308 0.000005536 0.000002712 0.000007878 0.000002044 0.000001090 0.000005741 -0.000001479 0.000001845 0.000001195 0.000003947 0.000000443 0.000000524 -0.000004399 0.000005890 -0.000002296 -0.000000284 -0.000001706 0.000008695 0.000000330 -0.000007078 0.000000600 0.000002296 0.000001049 0.000000728 -0.000000316 -0.000000966 -0.000003614 0.000000575 -0.000001835 -0.000001569 0.000000031 0.000001668 -0.000001226 276.1601999999998 AuxInfo=1/0/N:20,21,18,19,8,9,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(5,6)(7,8)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNCCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s3;s18;s19;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000066571 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:20,21,18,19,8,9,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(5,6)(7,8)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNCCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s3;s18;s19;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4498.inp" -scrdir="/scratch/" chk=000066571-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066571 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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| 0.000117 0.000030 0.025779 0.007037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.667914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1735.5985328548 250 584 250 79 79 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 41 41 41 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 0 276.1601999999998 AuxInfo=1/0/N:20,21,18,19,8,9,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(5,6)(7,8)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNCCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s3;s18;s19;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.006639 0.000000 7.545870 5.659356 0.000000 9.249339 4.959828 4.235254 0.000000 9.405534 6.089973 2.649109 2.280742 0.000000 2.902057 2.825716 4.918746 6.377706 6.535926 0.000000 8.636204 4.911961 2.935620 1.307238 1.292581 5.734357 0.000000 2.482152 2.866566 6.132160 7.109470 7.562173 1.490297 6.645279 0.000000 2.494485 4.274191 5.139680 7.422215 7.191170 1.479958 6.597950 2.469087 0.000000 4.305549 2.432225 3.774758 5.008510 5.155402 1.403937 4.331191 2.521781 2.496346 0.000000 1.474322 3.829219 7.393871 8.426361 8.908348 2.485512 7.988811 1.534754 2.887301 3.770245 0.000000 1.467378 4.943019 6.622594 8.690026 8.610635 2.474702 7.956121 2.869029 1.542269 3.754184 2.396408 0.000000 5.230051 1.408098 4.253191 4.088022 4.843835 2.490393 3.757523 3.103260 3.821909 1.444968 4.342126 4.869039 0.000000 5.165915 3.716574 2.461732 4.802225 4.327187 2.457443 3.817254 3.713894 2.886232 1.421666 4.934252 4.365410 2.446937 0.000000 6.564174 4.270357 1.389086 3.702656 2.918807 3.773093 2.557814 4.938586 4.291835 2.499419 6.232205 5.751986 2.864374 1.416867 0.000000 6.582032 2.466197 3.724271 2.693196 3.636232 3.752268 2.448571 4.451358 4.939133 2.459248 5.735896 6.115230 1.396514 2.790990 2.459677 0.000000 7.175618 3.767534 2.433249 2.366738 2.389725 4.274533 1.463308 5.231041 5.154518 2.871326 6.564945 6.510418 2.464255 2.439472 1.429459 1.419325 0.000000 6.341466 1.479981 6.500517 4.730716 6.342186 4.302355 5.069857 4.239250 5.738348 3.780190 5.062028 6.338566 2.469091 4.911674 5.149668 2.858586 4.274137 0.000000 7.368639 6.509448 1.481968 5.715831 4.037825 5.115270 4.417414 6.375275 4.911193 4.286912 7.504919 6.349237 5.147849 2.866475 2.470023 4.929362 3.785318 7.547453 0.000000 6.381444 2.416460 7.921858 6.205231 7.865812 4.976266 6.593773 4.559271 6.358792 4.837043 4.985145 6.628948 3.737198 6.121811 6.548155 4.357163 5.771207 1.525876 8.875716 0.000000 8.836587 7.923129 2.404096 6.361073 4.311201 6.640586 5.068775 7.892733 6.383616 5.780188 9.023185 7.781360 6.534883 4.359331 3.717553 6.124235 4.828034 8.864592 1.525658 10.248258 0.000000 2.757151 3.669137 6.215498 7.471262 7.777386 2.129436 6.941585 1.112811 2.765956 3.000730 2.170993 3.299108 3.707819 3.930281 5.140782 4.927589 5.552749 4.997629 6.340769 5.372788 7.816900 0.000000 3.428642 2.089956 6.316060 6.603934 7.371220 2.123163 6.329731 1.098795 3.408675 2.663347 2.171186 3.846025 2.687868 4.002693 5.018711 3.996152 5.004892 3.310611 6.794235 3.576840 8.294339 1.801374 0.000000 3.425955 4.645728 4.600266 7.193745 6.740724 2.121633 6.274948 3.415646 1.104508 2.647049 3.851283 2.160042 3.982439 2.627679 3.909964 4.900115 4.898049 6.045316 4.279144 6.803154 5.697803 3.786392 4.224262 0.000000 2.800815 4.933996 5.163927 7.791002 7.389928 2.150120 6.893827 2.814651 1.114080 2.993702 3.361040 2.181735 4.378304 3.108869 4.480427 5.408398 5.479051 6.411553 4.746093 7.074664 6.165700 2.651453 3.814524 1.801089 0.000000 2.124726 3.601377 7.618323 8.343996 8.961941 2.781321 7.991186 2.179028 3.293723 3.935313 1.110977 2.665351 4.300325 5.179083 6.402565 5.678577 6.607242 4.692313 7.831333 4.468948 9.348115 3.093627 2.483851 4.049540 4.034256 0.000000 2.063153 4.414127 8.278824 9.119505 9.721641 3.443614 8.760521 2.184021 3.871201 4.650448 1.102055 3.324672 5.085969 5.837814 7.104261 6.460706 7.365512 5.495859 8.406336 5.198655 9.919365 2.476338 2.559387 4.889522 4.156510 1.809920 0.000000 2.061741 6.018737 7.069874 9.531970 9.247969 3.431195 8.707148 3.856270 2.186330 4.627708 3.329590 1.102616 5.845996 5.000331 6.370652 7.030278 7.280232 7.425216 6.572913 7.729108 7.911787 4.093758 4.883852 2.543323 2.469144 3.653236 4.112273 0.000000 2.120188 4.785494 6.851058 8.610476 8.654661 2.766624 7.952616 3.275182 2.178970 3.914438 2.662718 1.111794 4.837183 4.623431 5.920946 6.064057 6.546704 6.068160 6.702819 6.278349 8.125125 3.981514 4.053584 2.448772 3.096096 2.446125 3.649514 1.808606 0.000000 4.939611 4.588392 2.694137 5.785480 5.013509 2.668270 4.708122 3.943435 2.514128 2.161221 5.018136 4.027419 3.433063 1.090799 2.160868 3.880647 3.424331 5.881379 2.487579 6.995618 4.005424 3.999051 4.486829 2.140884 2.485591 5.384129 5.930948 4.451068 4.449756 0.000000 7.394746 2.758776 4.564846 2.241210 3.852389 4.665532 2.562454 5.185731 5.933157 3.466279 6.412058 7.017566 2.182785 3.881414 3.420809 1.091881 2.133503 2.546005 5.873434 4.060304 6.961418 5.698642 4.547672 5.924439 6.437062 6.263257 7.052516 7.978046 6.889129 4.971096 0.000000 6.910394 2.117728 6.354645 4.303473 5.964219 4.730734 4.716919 4.958139 6.076100 4.054100 5.736085 6.702950 2.723277 5.015020 5.068980 2.776103 4.086481 1.108591 7.474722 2.190102 8.714720 5.786183 4.156657 6.192519 6.839706 5.245423 6.296002 7.759922 6.303475 6.025604 2.308321 0.000000 6.986899 2.122720 6.488837 4.307669 6.078921 4.824592 4.792446 4.687586 6.292645 4.141751 5.696285 7.042469 2.767657 5.135600 5.193108 2.814042 4.175309 1.108677 7.627040 2.189315 8.876780 5.249569 3.704907 6.631528 6.822262 5.494440 6.038981 8.115353 6.901943 6.141332 2.284810 1.800590 0.000000 6.877266 6.414373 2.125249 6.153665 4.630110 4.796402 4.886546 6.169603 4.394934 4.138591 7.130295 5.715281 5.127365 2.801746 2.748826 5.091479 4.099448 7.520087 1.109507 8.767942 2.190531 6.258584 6.679797 3.585382 4.371619 7.372886 8.101117 5.868638 5.979372 2.268427 6.077700 7.394511 7.759367 0.000000 6.925049 6.467888 2.125779 6.155623 4.662173 4.843248 4.902410 5.951588 4.581831 4.167219 7.109469 6.045623 5.158840 2.828419 2.773580 5.114473 4.118925 7.602552 1.109509 8.870409 2.189945 5.740139 6.438959 4.151364 4.187507 7.582431 7.929369 6.236140 6.569298 2.247430 6.104501 7.690888 7.630799 1.806552 0.000000 7.466382 3.386049 8.653460 6.429718 8.296411 6.049812 7.011222 5.653676 7.438984 5.810160 6.063558 7.713022 4.599633 7.029239 7.309568 4.979374 6.381418 2.165159 9.703243 1.104918 11.020705 6.434703 4.649788 7.839912 8.159593 5.514222 6.221016 8.811007 7.318137 7.954675 4.461429 2.527676 2.535367 9.631645 9.750056 0.000000 6.076185 2.684821 8.258342 6.776303 8.369946 4.956784 7.105497 4.227438 6.334631 4.989750 4.615441 6.550423 4.035608 6.330338 6.877155 4.802010 6.201752 2.180840 9.134940 1.103762 10.545524 4.904639 3.188573 6.939153 6.932240 4.267163 4.618983 7.640692 6.342554 7.130831 4.609033 3.109895 2.533986 9.074284 8.995505 1.789516 0.000000 5.964366 2.665741 8.143256 6.774540 8.283793 4.844790 7.051934 4.502008 6.098796 4.900664 4.639955 6.162213 3.992629 6.218302 6.773269 4.773147 6.135444 2.177207 8.995581 1.103348 10.398261 5.451900 3.680781 6.502480 6.927939 3.917734 4.925744 7.240620 5.665546 7.015095 4.618840 2.539393 3.106608 8.751425 9.031859 1.791012 1.792012 0.000000 9.013085 8.673348 3.380022 7.447761 5.416318 7.093248 6.149493 8.335592 6.617186 6.407193 9.368575 7.928416 7.316403 4.998897 4.595424 7.046240 5.810564 9.709617 2.168877 11.041707 1.105304 8.196414 8.853709 5.913549 6.296700 9.745921 10.257973 7.905969 8.336240 4.430236 7.937269 9.598654 9.769003 2.538494 2.537529 11.864732 11.296552 11.137039 0.000000 9.408995 8.204289 2.649756 6.215269 4.114931 7.120017 4.975315 8.263412 7.003637 6.172176 9.501745 8.465551 6.803283 4.782184 3.983050 6.265131 4.926127 9.068006 2.174007 10.492995 1.102647 8.099050 8.584834 6.436616 6.706649 9.883848 10.334414 8.652866 8.866351 4.542640 7.024345 8.964311 8.944646 3.105341 2.532862 11.223230 10.747232 10.752800 1.794632 0.000000 9.374094 8.162675 2.649095 6.213530 4.079102 7.088460 4.959985 8.419842 6.884006 6.153005 9.517022 8.235412 6.779719 4.766467 3.965940 6.246647 4.910072 8.999874 2.173430 10.407610 1.102602 8.469960 8.764753 6.090897 6.821496 9.725798 10.465114 8.394689 8.443488 4.552661 7.001452 8.714468 9.053408 2.532737 3.104511 11.121837 10.812550 10.521175 1.794995 1.785440 0.000000 C14H20N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:20,21,18,19,8,9,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(5,6)(7,8)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41OOOO1O1NNCCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s3;s18;s19;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3669546 0.2014924 0.1329937 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= 13861 NPrTT= 70626 LenC2= 11993 LenP2D= 37493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.74D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1029.25637003126 -1029.41251313334 -0.156143102076 -1029.61747499983 -0.204961866497 -1026.69958231546 2.917892684374 -1029.40291412669 -2.703331811228 -1029.66947719822 -0.266563071531 -1029.68796882728 -0.018491629063 -1029.69568628391 -0.007717456631 -1029.69759783669 -0.001911552772 -1029.69779107279 -0.000193236102 -1029.69779999277 -0.000008919979 -1029.69772134475 0.000078648021 -1029.69771865535 0.000002689394 -1029.69772185395 -0.000003198593 -1029.69772186216 -0.000000008215 -1029.69772196649 -0.000000104328 -1029.69772197529 -0.000000008798 -1029.69772197650 -0.000000001216 -1029.69772197665 -0.000000000146 -1029.69772197671 -0.000000000059 -1029.69772198 20 1.024964583551e+03 -5.877191658538e+03 2.086930820156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129590. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.19D+03 2.77D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 7.29D+02 6.92D+00. 123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.39D+00 9.96D-02. 123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.35D-03 3.49D-03. 78 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.33D-07 4.29D-05. 12 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.49D-11 5.85D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.17D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 584 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.212 -12.571 235.372 4.408 1.343 111.817 626.016 -73.165 477.292 15.702 1.735 183.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3760.700S 2017-05-30T19:07:23.000+02:00 -18.80391 -18.80263 -18.77408 -18.76538 -18.76231 -14.17983 -14.04160 -9.98946 -9.97692 -9.97339 -9.96703 -9.96690 -9.95841 -9.95686 -9.95305 -9.95128 -9.93882 -9.92094 -9.92013 -9.90497 -9.89646 -1.07227 -0.98255 -0.97896 -0.94977 -0.91419 -0.88237 -0.79757 -0.73652 -0.72242 -0.71597 -0.70687 -0.67139 -0.66789 -0.61617 -0.61215 -0.59535 -0.57489 -0.54906 -0.53796 -0.52585 -0.50426 -0.48201 -0.46926 -0.46471 -0.44473 -0.44073 -0.43982 -0.43822 -0.43351 -0.43302 -0.42258 -0.41373 -0.40236 -0.39980 -0.39054 -0.37567 -0.37138 -0.36390 -0.36109 -0.35606 -0.35297 -0.34890 -0.34182 -0.33907 -0.33004 -0.32597 -0.30749 -0.29762 -0.29432 -0.27340 -0.27091 -0.25699 -0.23244 -0.22459 -0.22220 -0.20528 -0.20053 -0.18135 -0.10647 -0.03898 -0.02339 0.02832 0.03479 0.04477 0.06847 0.07219 0.07479 0.07719 0.08478 0.08869 0.09037 0.09913 0.10468 0.11086 0.12117 0.12820 0.13482 0.14079 0.14293 0.14476 0.15122 0.15282 0.15794 0.15956 0.16599 0.16909 0.17352 0.17468 0.17599 0.17740 0.17894 0.18862 0.19148 0.19391 0.19982 0.20495 0.21429 0.21922 0.23410 0.24830 0.25202 0.25849 0.26209 0.26613 0.26750 0.27333 0.28107 0.28455 0.28954 0.29451 0.30321 0.30700 0.31314 0.31452 0.32138 0.33325 0.33672 0.34365 0.34925 0.35238 0.36299 0.36575 0.37707 0.38187 0.39056 0.39514 0.39745 0.41200 0.42345 0.42643 0.44215 0.44485 0.45654 0.46704 0.46945 0.48334 0.49372 0.52112 0.53832 0.54518 0.55232 0.57088 0.57611 0.59115 0.60059 0.60643 0.61824 0.64710 0.66267 0.69666 0.70090 0.72291 0.72807 0.73631 0.76396 0.79913 0.81634 0.83255 0.83386 0.84583 0.84808 0.85624 0.85675 0.87839 0.89136 0.91089 0.91435 0.92077 0.93431 0.94328 0.95829 0.97975 1.00762 1.02217 1.03124 1.04874 1.05505 1.06344 1.06665 1.07106 1.07578 1.07640 1.08552 1.09615 1.09814 1.10532 1.11412 1.13532 1.14826 1.15968 1.17267 1.18864 1.19867 1.23676 1.25268 1.27171 1.28406 1.32173 1.35148 1.39769 1.45324 1.48742 1.54843 1.61098 1.69215 1.75464 1.81525 1.83877 22.26020 22.47085 22.49306 22.49672 22.53592 22.55436 22.58960 22.61617 22.61816 22.62356 22.63761 22.68356 22.71094 22.78307 31.37776 31.54894 41.48775 41.50840 41.54404 41.57371 41.59887 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 O O O O O 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 -0.241877 -0.297466 -0.205820 -0.254905 -0.202701 -0.173324 0.009318 -0.370381 -0.379652 0.334092 -0.314696 -0.318794 0.260931 -0.509468 0.221573 -0.544467 0.271373 -0.235375 -0.247688 -0.689691 -0.678176 0.217152 0.270488 0.228312 0.218109 0.203012 0.218741 0.222548 0.196428 0.271650 0.308382 0.220654 0.217019 0.208425 0.208735 0.218003 0.224248 0.231103 0.202675 0.240689 0.240820 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 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.241877 -0.297466 -0.205820 -0.254905 -0.202701 -0.173324 0.009318 0.117259 0.066769 0.334092 0.107058 0.100182 0.260931 -0.237819 0.221573 -0.236085 0.271373 0.202298 0.169472 -0.016338 0.006008 0.00000 2.27641076e+00 -1.33448132e+00 -9.08209944e-02 2.94212338e+02 -1.25713219e+01 2.35371614e+02 4.40754702e+00 1.34305222e+00 1.11816711e+02 -9.5154 -5.3811 -4.6397 0.0001 0.0006 0.0007 23.4624 33.5959 38.7650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3225 33.5599 38.6502 51.7404 70.6103 87.6535 96.8872 104.9083 109.2420 121.0273 148.0918 184.1940 204.4638 228.6284 235.1122 241.5416 245.6043 266.9083 276.7802 290.3679 317.6941 324.4810 369.8510 389.5124 408.6479 423.1755 459.6697 474.1586 496.9682 539.2053 545.7637 620.2361 636.9805 665.1305 684.8625 712.0107 719.8450 736.8943 777.2329 807.1429 818.1417 827.8157 837.5537 848.5376 857.5478 892.9018 905.3607 915.9738 927.3258 1014.2004 1020.9804 1028.0197 1036.6774 1053.7399 1071.1913 1081.6161 1104.2190 1114.7056 1115.4351 1128.1817 1135.5960 1155.6516 1180.9574 1192.2864 1200.0926 1201.9358 1254.3593 1259.1770 1261.1944 1266.3415 1278.1079 1286.7071 1321.7250 1339.1202 1343.6086 1357.3053 1358.3916 1365.8977 1370.4959 1381.3222 1397.8416 1399.9947 1407.7261 1419.3475 1446.1847 1450.7454 1452.3795 1457.6460 1458.7091 1463.8692 1473.4308 1477.8831 1485.6163 1488.3460 1521.3665 1562.7969 1614.6036 2918.8899 2936.4869 2953.5210 2953.8173 2964.4484 2965.9754 2996.6039 3000.5045 3015.7727 3025.7853 3051.1844 3081.2269 3089.5190 3094.4323 3097.9606 3103.6153 3107.6716 3114.0461 3185.1718 3187.7172 5.1493 9.2053 4.5483 3.3176 4.6469 4.2109 3.2779 1.8545 1.6358 3.7941 4.6012 5.5586 3.8504 4.0087 1.3553 1.3876 2.2275 3.9866 3.3407 3.9643 3.5742 4.0499 7.1427 2.0679 6.2554 5.9080 2.7586 3.4380 5.3171 5.7487 3.9026 3.1842 5.1654 4.9339 5.1914 5.7507 3.2368 6.4338 4.7863 3.6689 1.5690 1.1075 1.3910 1.5890 3.2393 3.7414 1.4132 2.6913 3.6647 2.6119 2.3566 2.6929 2.7718 1.9579 3.0587 4.2924 2.1736 2.2414 2.2325 1.4201 1.4428 4.5495 4.4820 1.7973 1.4313 4.3361 1.4512 1.4798 1.1640 1.1401 1.3413 1.3085 4.3256 1.3879 1.2481 1.3518 2.1925 1.3917 1.3488 1.5729 1.4537 1.2696 3.7865 3.9637 1.0821 1.1438 1.1048 1.0390 1.1047 1.0405 1.0947 1.0604 1.0813 1.0965 3.0880 10.0875 6.4959 1.0680 1.0709 1.0613 1.0599 1.0663 1.0562 1.0362 1.0366 1.1078 1.1077 1.0927 1.0966 1.0979 1.0989 1.0988 1.1014 1.0911 1.1014 1.0895 1.0891 0.0017 0.0061 0.0040 0.0052 0.0137 0.0191 0.0181 0.0120 0.0115 0.0327 0.0595 0.1111 0.0948 0.1235 0.0441 0.0477 0.0792 0.1673 0.1508 0.1969 0.2125 0.2512 0.5757 0.1849 0.6155 0.6234 0.3434 0.4554 0.7737 0.9848 0.6849 0.7217 1.2348 1.2860 1.4346 1.7177 0.9882 2.0584 1.7035 1.4083 0.6188 0.4472 0.5749 0.6741 1.4035 1.7575 0.6825 1.3304 1.8567 1.5829 1.4473 1.6768 1.7551 1.2809 2.0679 2.9587 1.5615 1.6409 1.6366 1.0649 1.0962 3.5799 3.6829 1.5053 1.2145 3.6907 1.3453 1.3824 1.0909 1.0772 1.2909 1.2764 4.4522 1.4663 1.3276 1.4673 2.3837 1.5298 1.4927 1.7683 1.6736 1.4661 4.4210 4.7047 1.3334 1.4183 1.3731 1.3006 1.3849 1.3137 1.4003 1.3646 1.4061 1.4311 4.2111 14.5157 9.9776 5.3614 5.4408 5.4548 5.4485 5.5207 5.4745 5.4821 5.4985 5.9364 5.9750 5.9936 6.1339 6.1743 6.1998 6.2130 6.2509 6.2087 6.2931 6.5123 6.5205 3.0200 0.7027 0.2556 0.2393 0.4709 0.6059 1.8533 1.2420 4.0851 1.6301 2.0996 1.0039 2.2339 2.3175 0.3712 3.5560 1.3983 7.1334 11.0715 14.2625 6.1088 1.5077 1.8853 0.4536 0.2599 3.4027 2.3087 3.6171 6.5348 0.9456 15.2491 13.8270 18.7351 0.3457 4.1297 2.6689 5.4264 21.6447 2.2692 12.5996 27.5356 7.0577 0.2421 5.0156 10.7167 49.4890 20.2359 14.8142 98.1050 56.9072 13.7056 101.7933 47.6265 19.8361 32.6475 34.6007 21.7172 5.5818 0.1922 4.9196 5.0501 21.8635 336.7739 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