Gaussian 09 GINC-KIMIK2131 CBGUSER 000038695 EM64L-G09RevD.01 5-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 216.15129999999988 0 1 AuxInfo=1/0/N:17,9,15,16,7,8,13,14,5,6,10,12,11,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,16.1/rA:35OO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s7s8;s3s4;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16978.inp" -scrdir="/scratch/" chk=000038695.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 4 30 11 5 6 10 10 11 7 18 19 8 20 21 9 22 23 9 24 25 26 27 28 29 12 13 14 15 31 16 32 17 33 17 34 35 1.4023 0.9724 1.2298 1.4697 1.4697 1.4627 1.4531 1.374 1.5295 1.0956 1.0982 1.5294 1.098 1.0968 1.5244 1.0975 1.096 1.5245 1.0958 1.0976 1.0969 1.0954 1.0964 1.0964 1.4764 1.3839 1.384 1.3947 1.0863 1.3949 1.0862 1.3949 1.0862 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 10 3 3 3 7 7 18 3 3 3 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 3 3 3 4 4 28 2 2 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 6 10 10 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 28 29 28 29 29 4 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 100.4396 111.1895 110.4753 110.4641 112.7025 123.6503 123.6472 111.1487 111.4775 110.8526 106.3439 109.5396 107.304 111.1423 110.8475 109.7608 109.5571 108.1384 107.2789 111.323 109.5833 109.7591 109.4615 109.6569 106.9558 111.3439 109.7462 109.5447 109.7067 109.4473 106.9494 110.4542 109.4977 110.099 109.4926 110.1047 107.1283 109.6724 110.4064 111.7191 106.7304 110.0693 108.1094 124.7273 117.4012 117.8714 119.2665 119.1611 121.5724 119.2176 121.1676 119.6148 119.2084 121.1858 119.6059 120.0063 120.0041 119.9896 120.0078 119.998 119.9942 119.9875 120.0053 120.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 1 1 1 11 11 11 1 1 10 10 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 4 4 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 11 7 18 19 7 18 19 8 20 21 8 20 21 4 28 29 4 28 29 3 28 29 3 28 29 2 12 2 12 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -85.5778 94.4221 -58.9679 -177.4214 63.1121 178.0067 59.5532 -59.9133 58.951 -63.1433 178.5281 -178.0172 59.8884 -58.4401 -59.5093 -176.8438 62.8131 177.0442 59.7098 -60.6334 -61.7473 57.8645 174.9534 118.2528 -122.1354 -5.0465 -179.9984 -0.1063 0.0015 179.8936 55.8188 -65.4118 177.414 177.3224 56.0918 -61.0824 -67.0205 171.7489 54.5747 -55.7979 -177.4612 65.4025 67.0428 -54.6205 -171.7568 -176.3376 61.9991 -55.1371 -52.3217 68.3331 -174.1341 68.9799 -170.3652 -52.8325 -173.9764 -53.3216 64.2112 52.3207 -68.3371 174.1298 174.0069 53.3491 -64.184 -68.9366 170.4055 52.8725 -90.1041 89.8342 89.9957 -90.0659 179.9181 -0.0767 -0.0186 179.9865 -179.9214 0.0682 0.0155 -179.9949 0.0175 -179.9983 -179.9876 -0.0034 -0.0112 -179.9995 179.999 0.0106 -0.0136 179.9871 -179.9978 0.0029 0.0104 -179.9903 179.9988 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8568 LenP2D= 27939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.78D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00333 0.00597 0.00650 0.00692 0.00739 0.01069 0.01184 0.01642 0.01943 0.02129 0.02157 0.02158 0.02164 0.02168 0.02224 0.02253 0.02277 0.02374 0.02446 0.02806 0.04097 0.04438 0.04500 0.04949 0.05048 0.05125 0.05635 0.05955 0.06067 0.06267 0.06734 0.06838 0.08006 0.08035 0.08082 0.08324 0.09001 0.09092 0.09458 0.10702 0.11997 0.12409 0.13266 0.15638 0.15971 0.15990 0.15999 0.16009 0.16098 0.16528 0.18947 0.20184 0.21600 0.22004 0.22065 0.22863 0.23620 0.23713 0.24249 0.25019 0.26722 0.28153 0.29255 0.29321 0.29483 0.32595 0.33608 0.33866 0.33963 0.33996 0.34027 0.34049 0.34098 0.34144 0.34186 0.34200 0.34285 0.34486 0.34969 0.35240 0.35261 0.35268 0.35273 0.35450 0.35664 0.36939 0.38194 0.41922 0.42721 0.44146 0.45620 0.46657 0.46727 0.48464 0.49737 0.52851 0.61985 0.86441 RFO step: Lambda= 0.00000000D+00. 1 2 0.00076705 0.00000025 0.00000015 0.00000005 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 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 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 2.77020 1.88315 2.41043 2.79445 2.78900 2.73129 2.84082 2.64955 2.91822 2.08617 2.11789 2.91872 2.11944 2.08729 2.92318 2.09193 2.09244 2.92318 2.09280 2.09239 2.09871 2.09113 2.09276 2.08422 2.84737 2.68553 2.68695 2.67056 2.06373 2.66344 2.06906 2.67136 2.07083 2.67472 2.07034 2.07099 1.82485 2.00870 2.05816 2.05740 1.96574 2.10111 2.11537 1.92955 1.88742 1.94108 1.92335 1.89535 1.88676 1.93244 1.94015 1.89371 1.89589 1.92106 1.87996 1.93413 1.89564 1.90913 1.91285 1.93053 1.88044 1.93183 1.91125 1.89535 1.93195 1.91022 1.88219 1.92716 1.90784 1.92765 1.90756 1.92685 1.86563 1.99781 1.96281 1.93329 1.82441 1.82896 1.90847 2.05669 2.11125 2.11213 2.18034 2.02068 2.07932 2.09434 2.09044 2.09827 2.10531 2.06492 2.11283 2.10376 2.08571 2.09372 2.09473 2.09182 2.09659 2.08845 2.09724 2.09744 -1.96317 1.64071 -0.97376 -3.08081 1.13326 2.75493 0.64787 -1.42124 0.97529 -1.13374 3.08529 -2.75313 1.42102 -0.64313 -2.00887 2.19556 0.05411 1.73625 -0.34250 -2.48395 -1.37133 0.78369 2.79059 1.30373 -2.82444 -0.81754 2.97994 -0.24562 0.34045 -2.88511 0.94576 -1.15640 3.07873 3.03127 0.92912 -1.11894 -1.18829 2.99274 0.94468 -0.94678 -3.08146 1.15053 1.18830 -0.94637 -2.99756 -3.04049 1.10802 -0.94317 -0.95982 1.13925 -3.09599 1.13207 -3.05204 -1.00410 -3.08025 -0.98118 1.06677 0.95851 -1.14073 3.09514 3.08103 0.98179 -1.06551 -1.12990 3.05404 1.00674 -2.57032 0.48924 0.65787 -2.56576 3.07033 -0.05403 0.01332 -3.11104 -3.09535 0.02953 -0.03076 3.09412 0.01203 -3.12762 3.13631 -0.00333 0.02277 -3.12908 -3.10165 0.02969 -0.02024 3.13221 3.11940 -0.01133 0.00285 3.13359 -3.12846 0.00227 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.79451 2.78905 2.73135 2.84079 2.64949 2.91818 2.08618 2.11790 2.91869 2.11943 2.08730 2.92317 2.09194 2.09243 2.92317 2.09280 2.09239 2.09871 2.09112 2.09277 2.08422 2.84737 2.68553 2.68694 2.67056 2.06372 2.66344 2.06906 2.67135 2.07083 2.67472 2.07034 2.07099 1.82484 2.00868 2.05790 2.05722 1.96581 2.10117 2.11535 1.92953 1.88736 1.94111 1.92336 1.89541 1.88673 1.93243 1.94017 1.89369 1.89591 1.92105 1.87996 1.93413 1.89564 1.90912 1.91285 1.93055 1.88044 1.93187 1.91124 1.89534 1.93197 1.91021 1.88217 1.92712 1.90784 1.92767 1.90757 1.92685 1.86564 1.99777 1.96284 1.93328 1.82439 1.82902 1.90846 2.05666 2.11124 2.11217 2.18035 2.02067 2.07932 2.09435 2.09046 2.09825 2.10530 2.06492 2.11284 2.10375 2.08571 2.09372 2.09473 2.09182 2.09659 2.08845 2.09725 2.09743 -1.96284 1.64081 -0.97378 -3.08080 1.13333 2.75573 0.64870 -1.42035 0.97525 -1.13381 3.08522 -2.75401 1.42011 -0.64404 -2.00948 2.19500 0.05354 1.73644 -0.34227 -2.48373 -1.37186 0.78315 2.79006 1.30344 -2.82474 -0.81783 2.97999 -0.24551 0.34024 -2.88526 0.94585 -1.15629 3.07883 3.03128 0.92914 -1.11891 -1.18827 2.99277 0.94472 -0.94677 -3.08148 1.15055 1.18834 -0.94636 -2.99752 -3.04044 1.10804 -0.94312 -0.95989 1.13917 -3.09605 1.13199 -3.05213 -1.00417 -3.08032 -0.98126 1.06670 0.95853 -1.14069 3.09517 3.08108 0.98185 -1.06546 -1.12988 3.05408 1.00677 -2.57051 0.48907 0.65762 -2.56598 3.07035 -0.05400 0.01331 -3.11105 -3.09536 0.02950 -0.03073 3.09412 0.01202 -3.12761 3.13629 -0.00333 0.02276 -3.12909 -3.10164 0.02970 -0.02021 3.13223 3.11940 -0.01134 0.00284 3.13358 -3.12847 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.002780 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657551e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 4 30 11 5 6 10 10 11 7 18 19 8 20 21 9 22 23 9 24 25 26 27 28 29 12 13 14 15 31 16 32 17 33 17 34 35 1.4659 0.9965 1.2755 1.4788 1.4759 1.4453 1.5033 1.4021 1.5443 1.104 1.1207 1.5445 1.1216 1.1045 1.5469 1.107 1.1073 1.5469 1.1075 1.1072 1.1106 1.1066 1.1074 1.1029 1.5068 1.4211 1.4219 1.4132 1.0921 1.4094 1.0949 1.4136 1.0958 1.4154 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 1 1 10 3 3 3 7 7 18 3 3 3 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 3 3 3 4 4 28 2 2 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 6 10 10 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 28 29 28 29 29 4 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 104.5564 115.0903 117.9238 117.8805 112.6286 120.385 121.2016 110.555 108.1411 111.216 110.2 108.5953 108.1033 110.7207 111.1625 108.5016 108.6265 110.0684 107.7137 110.8177 108.6122 109.3849 109.5984 110.6112 107.741 110.6859 109.5065 108.5955 110.6928 109.4475 107.8416 110.418 109.3111 110.446 109.2949 110.4001 106.893 114.4661 112.4609 110.7692 104.5309 104.7919 109.3471 117.8398 120.9656 121.016 124.9242 115.7765 119.1363 119.9971 119.7736 120.222 120.6251 118.3113 121.0565 120.5363 119.5025 119.9611 120.019 119.8525 120.1259 119.6596 120.1629 120.1745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 1 1 1 11 11 11 1 1 10 10 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 4 4 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 11 7 18 19 7 18 19 8 20 21 8 20 21 4 28 29 4 28 29 3 28 29 3 28 29 2 12 2 12 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -112.4811 94.0056 -55.7921 -176.5176 64.931 157.846 37.1205 -81.431 55.8801 -64.9586 176.7741 -157.7427 81.4187 -36.8487 -115.0998 125.7965 3.1003 99.4799 -19.6237 -142.32 -78.5713 44.9021 159.8889 74.6982 -161.8284 -46.8416 170.738 -14.0731 19.5066 -165.3045 54.188 -66.2566 176.3982 173.679 53.2344 -64.1108 -68.0839 171.4715 54.1263 -54.2467 -176.5544 65.9207 68.0848 -54.2229 -171.7478 -174.2072 63.4851 -54.0398 -54.9936 65.2744 -177.387 64.8629 -174.8692 -57.5306 -176.4854 -56.2174 61.1212 54.9184 -65.3593 177.3387 176.5302 56.2526 -61.0495 -64.7386 174.9838 57.6818 -147.2684 28.0312 37.6934 -147.0071 175.9171 -3.0957 0.7634 -178.2494 -177.3506 1.6919 -1.7623 177.2802 0.6891 -179.1994 179.6975 -0.1911 1.3044 -179.283 -177.7116 1.701 -1.1595 179.4626 178.7285 -0.6494 0.1634 179.5413 -179.2476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,9,15,16,7,8,13,14,5,6,10,12,11,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,16.1/rA:35OO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s7s8;s3s4;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.588303 0.000000 2.840333 3.897228 0.000000 1.402319 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2.102859 3.434923 1.103954 3.417693 2.186497 3.930986 3.502640 2.615639 3.407296 4.751036 5.604541 5.477428 6.890396 6.793287 7.414404 0.000000 5.229648 4.349565 2.154598 4.295269 1.120740 2.827665 2.178204 3.409267 2.842843 2.980686 4.762164 6.165942 6.841151 7.067152 8.200046 8.392690 8.898650 1.801021 0.000000 4.331514 5.471469 2.152034 4.173806 2.826823 1.121557 3.406040 2.179449 2.841506 2.977218 5.221232 6.414461 6.611180 7.661076 7.973000 8.861760 9.002775 3.818375 2.701922 0.000000 2.861075 4.976851 2.105430 3.202848 3.422162 1.104547 3.931568 2.185489 3.501260 2.617049 4.336730 5.246238 5.166476 6.611188 6.471250 7.671690 7.615490 4.202115 3.821386 1.797709 0.000000 5.077410 4.090767 2.772868 4.408731 2.168269 3.359561 1.107002 2.818832 2.183359 3.971775 4.303552 5.160062 5.496612 6.050259 6.611543 7.088263 7.339629 2.462853 3.085111 4.081493 4.146875 0.000000 6.342182 5.001861 3.435772 5.496703 2.178500 3.950988 1.107271 3.508157 2.196541 4.642966 5.502932 6.591193 7.116124 7.377821 8.287279 8.522175 8.935813 2.545011 2.463342 4.224248 4.979629 1.788439 0.000000 5.135548 6.543940 3.436361 5.345169 3.955083 2.180441 3.508998 1.107460 2.197725 4.642042 6.139580 6.963926 6.756003 8.279948 7.920978 9.256858 9.102060 4.980174 4.229003 2.467075 2.541352 3.838990 4.362491 0.000000 4.169467 5.244496 2.771303 4.293222 3.359748 2.168461 2.815634 1.107245 2.181594 3.969692 4.795710 5.447642 5.213444 6.719381 6.333305 7.625294 7.461856 4.141261 4.081711 3.086626 2.466168 2.641412 3.835467 1.789933 0.000000 6.190709 6.246629 3.322681 5.779462 2.825362 2.823567 2.182310 2.182103 1.110587 4.680691 6.341290 7.471734 7.705020 8.572620 8.965746 9.725951 9.906459 3.848097 2.667813 2.665825 3.844518 3.096248 2.504544 2.505866 3.095008 0.000000 6.381719 6.396508 3.921933 6.097690 3.508618 3.507015 2.193913 2.193330 1.106576 5.365874 6.410730 7.265307 7.304638 8.337879 8.402177 9.321911 9.355102 4.349882 3.847782 3.846825 4.348449 2.512675 2.551192 2.551367 2.510723 1.781051 0.000000 2.534770 3.792545 2.130367 2.078880 3.298068 2.603948 4.578656 4.098842 4.855808 1.107441 3.364239 4.610652 5.090825 5.737156 6.477725 6.991977 7.312792 3.582706 3.511366 2.807842 2.440859 4.869903 5.440054 4.737666 4.401777 5.026565 5.898915 0.000000 3.345911 2.480353 2.106173 2.079170 2.544652 3.358351 4.013465 4.584104 4.840032 1.102919 2.670609 4.161044 5.068352 4.994772 6.436386 6.377301 6.999009 2.285930 2.849528 3.649634 3.653956 4.255789 4.651705 5.482879 4.816678 5.066569 5.861402 1.803369 0.000000 0.996522 4.050985 3.972230 1.968833 5.307032 4.347864 6.234502 5.426153 6.532155 3.024112 2.905097 3.177631 3.135498 4.360941 4.282009 5.237033 5.207011 5.351163 5.944635 5.029863 3.618506 6.022270 7.231613 6.008693 5.143312 7.070208 7.352303 2.867749 3.742586 0.000000 2.262160 4.019213 4.424076 2.924252 5.496970 4.838220 5.823807 5.195104 6.191087 4.184944 2.841218 2.180266 1.092077 3.441985 2.177943 3.924195 3.443731 5.473992 6.475290 5.878324 4.310241 5.164769 6.806868 5.867507 4.411099 7.069859 6.677476 4.624506 4.920773 2.719522 0.000000 4.784149 2.513100 5.711042 3.916178 6.012880 6.979612 6.730615 7.623145 7.905255 5.001385 2.626157 2.167304 3.434155 1.094900 3.914285 2.185754 3.445871 5.208529 6.860543 7.789703 6.956763 6.133991 7.251689 8.635456 7.136399 8.629960 8.527654 5.789635 4.758235 4.854389 4.334345 0.000000 4.609181 5.786825 6.866999 5.231587 7.803038 7.285501 7.954247 7.437920 8.367004 6.607148 4.763143 3.444606 2.173311 3.915766 1.095836 3.439695 2.178637 7.645509 8.839842 8.347919 6.739290 7.113057 8.849193 8.040184 6.505076 9.337160 8.665744 7.055673 7.218489 4.735480 2.502578 5.009757 0.000000 6.251994 4.885088 7.784340 5.854538 8.207000 8.878557 8.681274 9.331053 9.743572 7.167114 4.654246 3.450020 3.927757 2.173486 3.440336 1.095576 2.181791 7.490072 9.155628 9.811451 8.693414 7.889617 9.239642 10.268747 8.625253 10.604955 10.203957 7.877216 7.122608 6.207658 5.019748 2.519803 4.347532 0.000000 6.185373 6.123860 8.238066 6.349226 8.929383 8.998938 9.183345 9.252860 9.932157 7.791770 5.439532 3.937922 3.446842 3.440270 2.180873 2.182597 1.095920 8.473333 9.969235 10.037185 8.605143 8.289091 9.910905 10.020191 8.367923 10.898544 10.258718 8.378759 8.094073 6.161926 4.348096 4.355067 2.511575 2.516119 0.000000 0.9286913 0.2273221 0.2225406 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8618 LenP2D= 27951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.677592626933 -764.524722189573 0.152870437360 -764.903045060574 -0.378322871001 -764.941107128792 -0.038062068218 -765.040615455563 -0.099508326771 -765.049295155433 -0.008679699870 -765.050085313055 -0.000790157622 -765.050234012884 -0.000148699829 -765.050240883608 -0.000006870723 -765.050263799898 -0.000022916291 -765.050263860991 -0.000000061093 -765.050264123217 -0.000000262226 -765.050264208565 -0.000000085348 -765.050264261447 -0.000000052882 -765.050264262466 -0.000000001019 -765.050264262573 -0.000000000107 -765.050264262566 0.000000000007 -765.050264263 17 7.624851978530e+02 -4.215585053289e+03 1.472305323069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71115669e-01 -3.99704920e-01 -9.19219134e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009105204 0.019740208 -0.010862468 -0.024166605 -0.018558241 0.055421161 -0.001088337 0.000373155 -0.004772547 -0.017201705 -0.011788653 0.029179930 -0.002213719 0.014463874 -0.005607223 -0.004319978 0.001304883 -0.011216362 -0.001324964 0.001944526 -0.000007174 -0.003034316 -0.000987217 -0.001403159 -0.002853886 0.002551237 0.000229201 -0.001557954 0.002254347 -0.007198995 0.019553087 0.014841399 -0.030140845 -0.017398963 -0.004580056 -0.011869266 -0.000138576 0.018431142 0.001372131 0.011403615 -0.012589940 -0.005293463 0.001540421 0.012262459 0.001777855 0.009923387 -0.008092275 -0.002508776 0.011531773 0.004860934 -0.003888504 0.007344934 -0.004165981 -0.002130127 -0.000889271 -0.002752738 0.014255133 -0.003292485 -0.003766256 0.014830742 0.002521400 -0.006538748 -0.003421575 0.002240775 0.000226662 -0.006078450 0.002882188 0.005348751 0.004532633 -0.006173324 -0.004711341 0.001034649 0.002150772 0.000139214 -0.006049942 -0.001801232 -0.001123285 0.007978347 -0.005533081 0.004789779 -0.001313103 -0.007516377 -0.006842356 -0.004814100 0.006721811 -0.002211625 0.011770690 0.009602033 -0.015665458 -0.022346132 -0.005661081 0.002366775 0.001475413 -0.002119298 -0.006492187 0.000759821 0.000895074 0.006388589 0.000071823 0.005053994 -0.003961359 -0.001752398 0.005814681 0.002539782 -0.002014916 0.055421161 0.010602884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.078614832136 -765.078650823644 -0.000035991509 -765.078650689219 0.000000134425 -765.078650966543 -0.000000277324 -765.078650991608 -0.000000025065 -765.078651002963 -0.000000011355 -765.078651004387 -0.000000001424 -765.078651004386 0.000000000001 -765.078651004374 0.000000000013 -765.078651004 9 7.612783228816e+02 -4.187919704998e+03 1.459590276109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 4160749568 MDV= 3933297576 LenX= 3933297576 LenY= 3933254699 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= 21321 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 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85922 0.96334 0.94055 1.29520 1.19794 0.88203 0.46958 0.40598 0.25492 1.13252 0.85918 0.97112 0.87226 1.24417 1.10469 1.02450 0.44507 0.40289 0.22861 1.15918 0.83118 0.81514 0.68189 1.04196 1.09788 0.93286 0.18733 0.26347 0.04180 1.15953 0.83065 0.85113 0.72044 1.01760 1.17598 0.76182 0.15093 0.38445 0.06032 1.17434 0.81425 0.73227 0.63381 0.93394 0.88336 0.81061 0.18006 0.11142 0.10073 1.17434 0.81425 0.73251 0.62969 0.87424 0.89958 0.85487 0.12603 0.12880 0.13071 1.17430 0.81424 0.72514 0.61846 0.89690 0.86679 0.89421 0.14294 0.10106 0.14695 1.17430 0.81424 0.72500 0.61995 0.91307 0.86268 0.88126 0.16450 0.09025 0.13522 1.17431 0.81428 0.72410 0.61496 0.88257 0.91353 0.85625 0.14661 0.21300 0.05968 1.17435 0.81425 0.74144 0.64073 0.76884 0.86289 0.97975 0.05433 0.12384 0.21245 1.17454 0.81395 0.79326 0.27528 0.86621 0.76681 0.85255 0.06437 0.15797 0.04539 1.17436 0.81394 0.75417 0.45537 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-0.380465 -0.399283 -0.372873 0.189655 0.219601 -0.347677 -0.358423 -0.230698 -0.224356 -0.226754 0.248510 0.176657 0.175817 0.226089 0.209649 0.190131 0.188723 0.204481 0.186984 0.214573 0.217198 0.253170 0.366482 0.288750 0.268903 0.227648 0.230188 0.229982 0.00000 -9.23103101e-02 -5.15742437e-01 -1.03116734e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2346 -1.3109 -2.6210 2.9399 -88.0043 -96.0202 -100.8719 2.8944 -3.4469 1.6732 6.9612 -1.0547 -5.9065 2.8944 -3.4469 1.6732 87.9571 -19.6018 -7.0544 10.7270 16.5779 8.8264 22.2704 0.2702 -9.7798 -6.2058 -5116.6792 -758.8992 -912.3106 98.8545 277.1505 -30.3146 50.0846 218.0889 30.3130 -1038.5571 -1015.8092 -255.9819 -33.4330 59.7268 6.4612 0 -765.078651 5.167E-9 6.472E-6 5.1754717,-0.7841435,-4.3913282,2.1518974,-2.5626832,1.2439876 C01 [X(C13H18N2O2)] -0.0923103 -0.5157424 -1.0311673 @ -0.000002305 0.000007032 -0.000002620 0.000001746 -0.000003225 -0.000010160 0.000008044 0.000032184 -0.000016871 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-0.000004408 -0.000000172 0.000005295 0.000000276 0.000001224 -0.000003588 -0.000003459 -0.000001214 0.000007709 0.000003111 0.000000027 -0.000003001 -0.000001047 -0.000000630 0.000003589 0.000002273 216.15129999999988 AuxInfo=1/0/N:17,9,15,16,7,8,13,14,5,6,10,12,11,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,16.1/rA:35OO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s7s8;s3s4;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000038695 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,9,15,16,7,8,13,14,5,6,10,12,11,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,16.1/rA:35OO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s7s8;s3s4;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19051.inp" -scrdir="/scratch/" chk=000038695-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000255 0.000064 0.073600 0.029157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.9724342268 206 480 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,9,15,16,7,8,13,14,5,6,10,12,11,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,16.1/rA:35OO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s7s8;s3s4;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631835 0.000000 3.156450 3.365496 0.000000 1.465926 2.294174 2.479643 0.000000 4.510756 3.537424 1.478759 3.565980 0.000000 3.524858 4.762497 1.475873 3.430634 2.493162 0.000000 5.318723 4.447987 2.484959 4.596232 1.544257 2.951225 0.000000 4.497384 5.491588 2.485315 4.491262 2.954554 1.544520 2.540718 0.000000 5.592529 5.641882 2.914410 5.226471 2.544698 2.542896 1.546879 1.546882 0.000000 2.470756 2.810810 1.445335 1.503298 2.505495 2.502443 3.797397 3.796798 4.356330 0.000000 2.488775 1.275544 3.214836 1.402083 3.880877 4.392120 4.732889 5.169277 5.660726 2.531716 0.000000 2.936820 2.423867 4.485720 2.532456 5.204229 5.474240 5.806128 6.054781 6.661916 3.908793 1.506765 0.000000 2.862114 3.682188 4.922614 3.137585 5.835848 5.585603 6.223175 5.985478 6.814611 4.536901 2.596476 1.421122 0.000000 4.278775 2.845960 5.637368 3.711156 6.133838 6.759712 6.737450 7.323116 7.768230 4.996432 2.481006 1.421876 2.451324 0.000000 4.161143 4.829153 6.309643 4.524518 7.167089 6.926272 7.436176 7.200604 8.021026 5.945173 3.870696 2.454563 1.413201 2.820060 0.000000 5.231834 4.231968 6.883095 4.936781 7.416265 7.903499 7.879224 8.348649 8.851240 6.300792 3.796358 2.459679 2.832189 1.409434 2.445791 0.000000 5.187330 5.057574 7.173852 5.269629 7.871448 7.979591 8.192646 8.299228 8.967925 6.704997 4.344029 2.842007 2.454689 2.446613 1.413622 1.415398 0.000000 4.634298 2.751238 2.102859 3.434923 1.103954 3.417692 2.186497 3.930985 3.502639 2.615639 3.407296 4.751036 5.604541 5.477428 6.890397 6.793287 7.414405 0.000000 5.229648 4.349565 2.154599 4.295269 1.120740 2.827665 2.178204 3.409267 2.842842 2.980687 4.762164 6.165942 6.841152 7.067153 8.200047 8.392690 8.898650 1.801021 0.000000 4.331514 5.471469 2.152035 4.173806 2.826823 1.121557 3.406040 2.179449 2.841505 2.977219 5.221233 6.414461 6.611180 7.661077 7.973001 8.861760 9.002776 3.818375 2.701923 0.000000 2.861075 4.976851 2.105430 3.202848 3.422161 1.104547 3.931567 2.185489 3.501259 2.617049 4.336730 5.246238 5.166477 6.611188 6.471251 7.671690 7.615491 4.202114 3.821386 1.797709 0.000000 5.077411 4.090767 2.772869 4.408731 2.168270 3.359562 1.107002 2.818833 2.183359 3.971776 4.303553 5.160062 5.496612 6.050260 6.611544 7.088263 7.339629 2.462853 3.085112 4.081493 4.146875 0.000000 6.342183 5.001861 3.435772 5.496703 2.178500 3.950988 1.107271 3.508158 2.196541 4.642966 5.502932 6.591193 7.116123 7.377821 8.287279 8.522175 8.935813 2.545011 2.463342 4.224248 4.979629 1.788438 0.000000 5.135549 6.543940 3.436361 5.345170 3.955082 2.180442 3.508998 1.107460 2.197725 4.642043 6.139581 6.963926 6.756004 8.279949 7.920979 9.256858 9.102061 4.980174 4.229002 2.467075 2.541352 3.838990 4.362491 0.000000 4.169467 5.244496 2.771303 4.293221 3.359748 2.168461 2.815634 1.107245 2.181594 3.969692 4.795711 5.447641 5.213444 6.719381 6.333305 7.625293 7.461856 4.141261 4.081711 3.086626 2.466167 2.641413 3.835467 1.789934 0.000000 6.190709 6.246629 3.322682 5.779461 2.825362 2.823567 2.182310 2.182103 1.110587 4.680692 6.341291 7.471733 7.705019 8.572620 8.965746 9.725951 9.906459 3.848096 2.667813 2.665825 3.844518 3.096248 2.504545 2.505866 3.095008 0.000000 6.381719 6.396508 3.921933 6.097690 3.508618 3.507016 2.193913 2.193330 1.106577 5.365874 6.410731 7.265306 7.304638 8.337879 8.402177 9.321910 9.355102 4.349881 3.847782 3.846825 4.348448 2.512675 2.551192 2.551367 2.510723 1.781051 0.000000 2.534771 3.792544 2.130367 2.078880 3.298068 2.603948 4.578656 4.098843 4.855807 1.107441 3.364239 4.610652 5.090825 5.737156 6.477726 6.991977 7.312793 3.582705 3.511366 2.807842 2.440859 4.869904 5.440054 4.737666 4.401777 5.026565 5.898915 0.000000 3.345911 2.480353 2.106173 2.079170 2.544653 3.358350 4.013465 4.584103 4.840031 1.102919 2.670610 4.161044 5.068352 4.994772 6.436387 6.377300 6.999009 2.285930 2.849528 3.649634 3.653955 4.255790 4.651705 5.482879 4.816678 5.066569 5.861401 1.803369 0.000000 0.996522 4.050985 3.972230 1.968833 5.307033 4.347864 6.234502 5.426153 6.532154 3.024112 2.905097 3.177631 3.135498 4.360941 4.282009 5.237033 5.207011 5.351163 5.944635 5.029864 3.618506 6.022271 7.231613 6.008694 5.143312 7.070208 7.352303 2.867749 3.742586 0.000000 2.262160 4.019213 4.424076 2.924253 5.496970 4.838220 5.823807 5.195104 6.191086 4.184944 2.841219 2.180266 1.092077 3.441986 2.177943 3.924195 3.443732 5.473992 6.475291 5.878324 4.310241 5.164769 6.806868 5.867507 4.411098 7.069859 6.677476 4.624506 4.920774 2.719522 0.000000 4.784148 2.513100 5.711042 3.916177 6.012880 6.979612 6.730615 7.623144 7.905254 5.001384 2.626156 2.167304 3.434155 1.094900 3.914286 2.185754 3.445871 5.208529 6.860543 7.789703 6.956762 6.133991 7.251689 8.635456 7.136398 8.629960 8.527653 5.789635 4.758234 4.854388 4.334345 0.000000 4.609181 5.786825 6.866999 5.231587 7.803038 7.285500 7.954246 7.437920 8.367004 6.607148 4.763143 3.444606 2.173311 3.915766 1.095836 3.439694 2.178637 7.645509 8.839842 8.347919 6.739291 7.113057 8.849192 8.040184 6.505075 9.337159 8.665743 7.055673 7.218488 4.735480 2.502578 5.009757 0.000000 6.251994 4.885087 7.784340 5.854538 8.207000 8.878557 8.681274 9.331052 9.743571 7.167113 4.654245 3.450020 3.927757 2.173485 3.440336 1.095576 2.181791 7.490072 9.155628 9.811451 8.693414 7.889616 9.239641 10.268747 8.625252 10.604954 10.203956 7.877216 7.122608 6.207657 5.019749 2.519803 4.347532 0.000000 6.185372 6.123860 8.238066 6.349226 8.929383 8.998937 9.183344 9.252859 9.932156 7.791769 5.439531 3.937921 3.446841 3.440270 2.180872 2.182597 1.095919 8.473333 9.969235 10.037185 8.605143 8.289090 9.910904 10.020191 8.367922 10.898543 10.258717 8.378759 8.094073 6.161925 4.348096 4.355068 2.511575 2.516119 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,9,15,16,7,8,13,14,5,6,10,12,11,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,12.3,13.3,16.1/rA:35OO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s7s8;s3s4;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9286912 0.2273221 0.2225406 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= 9591 NPrTT= 48616 LenC2= 8618 LenP2D= 27951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.730917714328 -764.777848953461 -0.046931239134 -764.754911327249 0.022937626213 -764.449879508994 0.305031818255 -764.450151729634 -0.000272220640 -759.553934772006 4.896216957629 -764.309715794334 -4.755781022328 -764.897173106197 -0.587457311863 -765.056414449906 -0.159241343709 -765.065384589524 -0.008970139618 -765.078155881522 -0.012771291998 -765.078550343916 -0.000394462394 -765.078600303285 -0.000049959370 -765.078606014256 -0.000005710971 -765.078607024621 -0.000001010365 -765.078607093347 -0.000000068726 -765.078607099688 -0.000000006341 -765.078607101193 -0.000000001505 -765.078607101395 -0.000000000202 -765.078607101391 0.000000000005 -765.078607101 20 7.612783973332e+02 -4.187919394266e+03 1.459589955605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 4160749568 MDV= 3933297232 LenX= 3933297232 LenY= 3933254355 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748282. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 2.99D+02 9.02D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.43D+02 2.33D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 4.53D-01 8.62D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.07D-04 1.30D-03. 64 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 2.38D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.99D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 6.64D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 490 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.039 -2.775 156.116 17.907 0.941 118.938 316.029 -6.338 329.765 46.646 12.895 196.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1702.800S Fri May 5 23:50:21 2017 -18.81515 -18.73373 -14.06611 -13.98249 -10.00195 -9.95811 -9.92151 -9.91340 -9.91239 -9.90972 -9.90921 -9.90916 -9.90896 -9.90780 -9.88510 -9.88477 -9.88156 -0.99724 -0.93730 -0.84470 -0.78340 -0.77807 -0.71231 -0.69037 -0.67712 -0.67335 -0.63542 -0.57267 -0.55769 -0.55124 -0.54271 -0.52738 -0.49080 -0.48432 -0.45651 -0.43895 -0.42418 -0.41239 -0.40726 -0.40110 -0.39312 -0.38429 -0.37436 -0.37143 -0.36649 -0.35518 -0.35286 -0.34508 -0.33934 -0.32046 -0.31591 -0.31171 -0.30208 -0.29438 -0.28047 -0.27327 -0.26723 -0.26320 -0.23251 -0.22899 -0.21325 -0.19978 -0.15896 -0.07054 -0.03944 -0.01153 0.00738 0.05540 0.08421 0.09625 0.10156 0.10329 0.10637 0.10970 0.11792 0.12937 0.13040 0.13310 0.13981 0.14164 0.14703 0.15867 0.16270 0.16936 0.17290 0.18751 0.18970 0.20005 0.20288 0.20667 0.21115 0.21520 0.21828 0.22172 0.22393 0.24814 0.24824 0.26319 0.26762 0.27840 0.28056 0.29037 0.29445 0.30043 0.31407 0.31788 0.31878 0.33297 0.34110 0.34752 0.35910 0.36168 0.36584 0.36994 0.37426 0.37948 0.38458 0.38929 0.39713 0.40140 0.40919 0.41705 0.43275 0.43971 0.44055 0.45711 0.46132 0.46676 0.47073 0.48088 0.48902 0.49651 0.51340 0.51797 0.53271 0.55799 0.58067 0.60154 0.61547 0.62118 0.62461 0.66099 0.66979 0.70356 0.71078 0.72462 0.77361 0.79155 0.81029 0.81778 0.83134 0.84106 0.84822 0.86849 0.89054 0.90896 0.92598 0.93403 0.94413 0.95767 0.96891 0.97215 0.98856 1.00627 1.01284 1.04256 1.05934 1.07787 1.10810 1.11467 1.11936 1.12729 1.13797 1.14865 1.16265 1.16944 1.19255 1.20975 1.22323 1.24369 1.26438 1.32613 1.37281 1.45287 1.46706 1.49202 1.52847 1.66039 1.72371 22.28018 22.48042 22.50074 22.54556 22.55343 22.58570 22.59194 22.61758 22.65788 22.67514 22.67801 22.67935 22.77227 31.47771 31.53731 41.44960 41.56965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.401290 -0.284984 -0.052720 -0.112893 -0.374831 -0.364924 -0.380961 -0.380559 -0.399189 -0.372556 0.189478 0.219676 -0.347679 -0.358430 -0.230715 -0.224338 -0.226738 0.248497 0.176665 0.175793 0.226054 0.209644 0.190110 0.188714 0.204486 0.186969 0.214558 0.217164 0.253093 0.366494 0.288734 0.268892 0.227644 0.230177 0.229967 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 O O N N C C C C C C C C C C C C C -0.034797 -0.284984 -0.052720 -0.112893 0.050331 0.036923 0.018793 0.012642 0.002338 0.097700 0.189478 0.219676 -0.058945 -0.089537 -0.003071 0.005839 0.003229 0.00000 -1.71098389e-02 8.66872864e-01 7.65477376e-01 2.05039378e+02 -2.77488312e+00 1.56115923e+02 1.79067641e+01 9.40907346e-01 1.18938098e+02 -10.4528 -5.5756 -0.0010 -0.0008 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