Gaussian 09 GINC-KIMIK2028 CBGUSER 000275481 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,7,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34OON2NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s5;s5;s7;s7;s8;s9;s10s11;s4;s4;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30893.inp" -scrdir="/scratch/" chk=000275481.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275481 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 16 16 14 14 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 6 15 6 16 4 5 13 14 6 7 17 8 9 10 18 11 19 12 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4525 1.4384 1.4267 1.4467 1.3394 1.304 1.4872 1.4972 1.5145 1.4909 1.1099 1.4043 1.4027 1.3965 1.0892 1.3978 1.0888 1.3993 1.0885 1.3983 1.0885 1.0877 1.1071 1.113 1.0961 1.1017 1.1052 1.1007 1.096 1.0964 1.0936 1.0952 1.0955 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 3 3 13 3 3 6 1 1 1 2 2 5 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 23 23 24 4 4 4 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 5 13 14 14 6 7 7 2 5 17 5 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.5222 114.3643 128.8843 122.614 110.6612 113.0404 132.637 114.6058 112.7545 103.2046 113.7187 107.6692 106.8017 111.2504 113.7272 119.5399 120.4252 120.0331 119.7885 119.8588 120.3463 119.7917 119.7935 120.4088 120.2286 119.8397 119.9311 120.2281 119.7996 119.972 119.9265 120.0125 120.0602 113.1471 108.7509 110.9811 106.1874 109.4121 108.1337 108.0345 110.5236 113.0687 107.8192 109.3401 107.9279 110.1009 102.8556 110.607 110.7703 111.2492 110.9656 109.9854 102.5593 110.135 111.2308 111.4534 111.1357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 6 16 16 16 6 6 6 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 3 3 3 7 7 7 3 3 6 6 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 15 15 15 6 6 6 16 16 16 4 4 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 17 29 30 31 1 5 17 32 33 34 13 14 6 7 23 24 25 23 24 25 26 27 28 26 27 28 1 2 17 1 2 17 8 9 8 9 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 175.3708 60.0686 -66.8891 -64.7139 177.1966 58.6478 66.3041 -173.5342 -48.8944 -58.4767 -176.888 64.7432 24.205 161.7559 -9.5781 171.0733 48.223 -69.5072 171.6634 -88.4414 153.8284 34.999 151.3508 33.6068 -87.5032 -66.8045 175.4516 54.3415 54.6138 -58.5459 178.3416 -126.0285 120.8118 -2.3006 118.2572 -62.2316 -61.2232 118.2881 178.9255 -1.9923 -0.5877 178.4945 -178.9353 1.9594 0.5735 -178.5318 0.1161 179.8208 -178.9615 0.7432 -0.0879 -179.88 179.0119 -0.7802 0.3687 -179.9576 -179.3357 0.338 -0.383 179.9435 179.4087 -0.2648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8144 LenP2D= 26744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.28D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00242 0.00577 0.00671 0.00869 0.00979 0.01182 0.01242 0.01391 0.01485 0.01831 0.02090 0.02092 0.02105 0.02110 0.02115 0.02122 0.02133 0.02170 0.03204 0.06601 0.07003 0.07117 0.07393 0.07431 0.07629 0.09926 0.09980 0.10035 0.10536 0.10574 0.13056 0.14324 0.15737 0.15892 0.15962 0.15979 0.16000 0.16001 0.16004 0.16007 0.16016 0.16035 0.16041 0.16108 0.16147 0.16216 0.16545 0.17475 0.20574 0.21914 0.22013 0.22200 0.23462 0.24052 0.24351 0.24725 0.25299 0.25392 0.26617 0.29786 0.31595 0.31915 0.32678 0.32985 0.33096 0.33161 0.33459 0.33553 0.34086 0.34112 0.34153 0.34170 0.34226 0.34390 0.34432 0.34506 0.34866 0.34986 0.35014 0.35096 0.35138 0.36571 0.37718 0.39292 0.40333 0.41436 0.41933 0.43419 0.44745 0.45573 0.46199 0.47086 0.55640 0.63271 1.26384 RFO step: Lambda=-1.42117061D-07. 1 2 3 0.00193324 0.00000304 0.00000000 0.00000290 0.00000047 0.00000047 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 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 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 2.80989 2.77101 2.73046 2.78928 2.54895 2.52263 2.79604 2.78148 2.88021 2.82251 2.10790 2.69352 2.69375 2.66974 2.07186 2.66143 2.06766 2.66981 2.07180 2.67762 2.07217 2.07070 2.08392 2.08672 2.08856 2.09195 2.07705 2.09590 2.09399 2.08148 2.09911 2.08592 2.07994 2.09727 1.95688 1.97560 2.25300 2.23670 1.99606 2.03717 2.24950 1.99757 2.03178 1.87079 1.96498 1.85927 1.95402 1.91501 1.89714 2.11473 2.11281 2.05557 2.11268 2.09441 2.07507 2.11354 2.06211 2.10752 2.10272 2.08633 2.09404 2.10370 2.08759 2.09188 2.07800 2.10259 2.10257 1.91621 1.95309 1.88462 1.87883 1.91518 1.91599 1.93042 1.88826 1.94148 1.90865 1.88918 1.90561 1.94533 1.85024 1.94364 1.91414 1.89867 1.91126 1.93327 1.84468 1.92967 1.93095 1.91096 1.91356 -2.88594 1.24100 -0.83686 -1.13830 3.06303 0.98556 1.12449 -2.99574 -0.88775 -1.13516 3.05589 0.98644 0.21470 -3.10863 0.16388 -3.08249 0.48286 -1.60228 2.57036 -2.47336 1.72469 -0.38586 2.25116 0.16105 -1.93194 -1.05023 -3.14034 1.04986 0.74841 -1.36082 2.80405 -2.28668 1.88728 -0.23104 2.71999 -0.40853 -0.51263 2.64204 3.13830 -0.05250 -0.01595 3.07643 -3.13984 0.00706 0.01440 -3.12189 0.00462 3.13186 -3.08830 0.03894 -0.00149 3.13475 3.13466 -0.01228 0.00866 -3.14019 -3.11852 0.01582 -0.01022 3.13863 3.13673 0.00240 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-0.00001 0.00003 -0.00006 -0.00004 -0.00008 0.00001 -0.00003 -0.00004 0.00000 0.00006 0.00010 -0.00004 0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00005 -0.00002 0.00000 2.81025 2.77115 2.73038 2.78936 2.54898 2.52270 2.79607 2.78138 2.87997 2.82253 2.10792 2.69355 2.69366 2.66969 2.07186 2.66148 2.06767 2.66986 2.07180 2.67756 2.07216 2.07070 2.08393 2.08673 2.08861 2.09191 2.07708 2.09595 2.09396 2.08146 2.09910 2.08590 2.07993 2.09724 1.95673 1.97564 2.25268 2.23672 1.99605 2.03720 2.24948 1.99761 2.03172 1.87063 1.96495 1.85919 1.95417 1.91507 1.89720 2.11455 2.11295 2.05561 2.11267 2.09430 2.07519 2.11352 2.06220 2.10746 2.10271 2.08641 2.09398 2.10371 2.08753 2.09194 2.07801 2.10253 2.10262 1.91626 1.95324 1.88472 1.87872 1.91507 1.91588 1.93038 1.88848 1.94159 1.90858 1.88911 1.90547 1.94527 1.85019 1.94361 1.91420 1.89871 1.91129 1.93318 1.84464 1.92968 1.93109 1.91087 1.91364 -2.88547 1.24142 -0.83644 -1.13884 3.06247 0.98501 1.12441 -2.99587 -0.88767 -1.13790 3.05306 0.98353 0.21513 -3.10793 0.16464 -3.08205 0.47823 -1.60692 2.56569 -2.47826 1.71978 -0.39080 2.25164 0.16152 -1.93151 -1.04950 -3.13963 1.05053 0.74711 -1.36199 2.80267 -2.28766 1.88643 -0.23210 2.72014 -0.40832 -0.51275 2.64197 3.13838 -0.05251 -0.01592 3.07637 -3.13988 0.00698 0.01441 -3.12191 0.00458 3.13186 -3.08825 0.03904 -0.00153 3.13476 3.13466 -0.01223 0.00867 -3.14020 -3.11855 0.01577 -0.01019 3.13868 3.13671 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000026 0.009157 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876207e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 6 15 6 16 4 5 13 14 6 7 17 8 9 10 18 11 19 12 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4869 1.4664 1.4449 1.476 1.3488 1.3349 1.4796 1.4719 1.5241 1.4936 1.1155 1.4254 1.4255 1.4128 1.0964 1.4084 1.0942 1.4128 1.0964 1.4169 1.0965 1.0958 1.1028 1.1042 1.1052 1.107 1.0991 1.1091 1.1081 1.1015 1.1108 1.1038 1.1007 1.1098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 3 3 13 3 3 6 1 1 1 2 2 5 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 23 23 24 4 4 4 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 5 13 14 14 6 7 7 2 5 17 5 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.1208 113.1936 129.0876 128.1535 114.3659 116.7214 128.8868 114.4521 116.4122 107.1886 112.5849 106.5286 111.9573 109.7221 108.6982 121.165 121.0552 117.7758 121.0476 120.0008 118.8928 121.0972 118.1503 120.7518 120.4773 119.5382 119.9794 120.5332 119.61 119.8561 119.0608 120.4697 120.4681 109.7905 111.9036 107.9807 107.6488 109.7318 109.7781 110.6048 108.1895 111.2387 109.3579 108.2422 109.1835 111.4589 106.0107 111.3622 109.6723 108.786 109.5073 110.7684 105.6921 110.5622 110.6351 109.4902 109.6391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 6 6 6 16 16 16 6 6 6 5 5 4 4 3 3 3 14 14 14 3 3 3 13 13 13 3 3 3 7 7 7 3 3 6 6 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 15 15 15 6 6 6 16 16 16 4 4 5 5 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 17 29 30 31 1 5 17 32 33 34 13 14 6 7 23 24 25 23 24 25 26 27 28 26 27 28 1 2 17 1 2 17 8 9 8 9 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 -165.3521 71.1042 -47.9484 -65.2196 175.4986 56.4686 64.4283 -171.6431 -50.8644 -65.0399 175.0898 56.5188 12.3014 -178.1112 9.3896 -176.6138 27.6656 -91.804 147.2706 -141.7128 98.8176 -22.1079 128.9818 9.2275 -110.6922 -60.1737 -179.9281 60.1523 42.8807 -77.9692 160.6601 -131.0171 108.133 -13.2377 155.8438 -23.407 -29.3714 151.3778 179.8114 -3.0079 -0.9141 176.2666 -179.8995 0.4044 0.8251 -178.871 0.2646 179.4422 -176.9468 2.2309 -0.0856 179.6081 179.6026 -0.7037 0.4962 -179.9195 -178.6778 0.9065 -0.5854 179.8302 179.7216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,7,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34OON2NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s5;s5;s7;s7;s8;s9;s10s11;s4;s4;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256501 0.000000 3.178562 3.052057 0.000000 3.302242 3.333479 1.339440 0.000000 2.484537 2.361828 1.303972 2.384803 0.000000 1.452459 1.426693 2.582497 3.176545 1.514475 0.000000 3.600982 3.456462 2.354181 3.655888 1.490928 2.502638 0.000000 4.416877 3.691175 3.420799 4.695016 2.501859 3.077003 1.404265 0.000000 4.337245 4.715249 3.010475 4.241411 2.511668 3.575199 1.402675 2.431287 0.000000 5.636080 5.051121 4.618940 5.939904 3.784371 4.370583 2.422934 1.396483 2.800105 0.000000 5.575217 5.839558 4.325939 5.590661 3.791770 4.734190 2.422692 2.800007 1.397752 2.421918 0.000000 6.128795 5.980198 4.987130 6.318796 4.289423 5.057953 2.798640 2.424041 2.424214 1.399344 1.398282 0.000000 2.897243 2.801728 2.480517 1.487155 3.006488 3.084240 4.477245 5.342491 5.286873 6.697684 6.654645 7.263930 0.000000 4.793973 4.539788 2.334730 1.497218 3.593051 4.570276 4.618958 5.558060 5.081047 6.700709 6.313075 7.030840 2.489214 0.000000 1.438382 3.592708 3.614702 3.839748 2.982066 2.431625 3.749819 4.781780 4.016685 5.795874 5.186270 5.967961 3.810167 5.292020 0.000000 2.790300 1.446668 4.472052 4.627717 3.700467 2.414790 4.650612 4.685675 5.890300 5.937424 6.925091 6.946602 3.788262 5.837439 4.151496 0.000000 2.078467 2.101212 3.462839 4.231592 2.208655 1.109870 2.563418 2.803515 3.583393 3.914637 4.504873 4.641142 4.188841 5.599580 2.727454 2.626513 0.000000 4.391949 3.147207 3.625095 4.754758 2.704955 2.948997 2.163635 1.089202 3.416913 2.161822 3.889070 3.412805 5.156562 5.611785 5.059381 4.016086 2.706084 0.000000 4.248020 5.017282 2.908061 3.925931 2.720369 3.817190 2.161140 3.416317 1.088760 3.888731 2.163259 3.412804 5.053401 4.742034 3.694204 6.222956 4.019220 4.313510 0.000000 6.409299 5.572415 5.507488 6.799470 4.656088 5.081725 3.409597 2.155870 3.888605 1.088522 3.408016 2.159418 7.461609 7.518199 6.682841 6.304940 4.534781 2.488431 4.977190 0.000000 6.312787 6.805189 5.066216 6.250124 4.666100 5.630338 3.408844 3.888508 2.156577 3.408462 1.088516 2.158895 7.392032 6.895491 5.721926 7.894893 5.421362 4.977531 2.489841 4.307009 0.000000 7.165285 7.017236 6.050985 7.381179 5.377069 6.108493 3.886309 3.408725 3.409406 2.159581 2.159133 1.087670 8.349218 8.036751 6.943609 7.926074 5.619392 4.310458 4.311301 2.486518 2.486909 0.000000 3.083966 2.156311 2.787659 2.175252 3.063020 2.927254 4.482948 5.075860 5.525397 6.464947 6.823253 7.226485 1.107105 3.024899 4.275812 3.073818 3.965585 4.674661 5.504835 7.100708 7.673070 8.302736 0.000000 2.041732 2.695020 2.853074 2.124782 3.014120 2.702468 4.480711 5.408358 5.222608 6.745935 6.599649 7.258610 1.113048 3.394866 2.919790 3.462920 3.736949 5.281975 4.938631 7.540234 7.305429 8.341867 1.775280 0.000000 3.804420 3.782974 3.372409 2.140160 4.064937 4.158774 5.515004 6.400494 6.244676 7.746460 7.619799 8.282381 1.096067 2.591278 4.620647 4.602250 5.256128 6.201852 5.912939 8.509749 8.303132 9.363096 1.798238 1.788754 0.000000 5.230543 5.262250 3.211329 2.115809 4.436893 5.280142 5.532536 6.561788 5.879635 7.708270 7.139755 7.964629 2.774690 1.101673 5.625438 6.456908 6.345899 6.637024 5.384342 8.560507 7.633123 8.968302 3.517352 3.585487 2.469178 0.000000 5.345339 5.150681 2.457282 2.150245 3.748354 4.985324 4.453562 5.410422 4.687425 6.390192 5.793989 6.560286 3.442867 1.105247 5.655898 6.534810 5.914875 5.627779 4.326531 7.236118 6.280258 7.502910 3.949832 4.237589 3.662213 1.783388 0.000000 5.271058 4.543741 2.872476 2.178239 4.007094 4.881032 5.020010 5.729116 5.681770 6.893230 6.854895 7.392791 2.754178 1.100714 5.991632 5.780019 5.898303 5.601767 5.515473 7.592018 7.529789 8.386757 2.916163 3.820921 2.779070 1.796785 1.783846 0.000000 2.086538 3.946027 3.039373 3.305476 2.685102 2.736743 3.389962 4.632187 3.406254 5.603546 4.646812 5.611052 3.662578 4.649263 1.095968 4.801424 3.197834 5.066549 2.860123 6.584969 5.090199 6.593688 4.299452 2.976530 4.442659 4.967332 4.866674 5.472317 0.000000 1.993166 4.245634 4.422379 4.363334 3.956086 3.306395 4.830752 5.863227 5.053648 6.887820 6.217030 7.041876 4.098759 5.769058 1.096368 4.589852 3.641839 6.085174 4.619623 7.761994 6.678198 8.000554 4.661545 3.065042 4.712420 5.915908 6.236238 6.493883 1.804268 0.000000 2.090962 3.979090 4.227522 4.703873 3.341716 2.696752 3.718140 4.581594 3.892835 5.416027 4.850587 5.531839 4.753058 6.152387 1.093587 4.394743 2.530841 4.933350 3.738307 6.255765 5.366281 6.429530 5.080380 3.905697 5.633426 6.581106 6.415988 6.820352 1.807162 1.804427 0.000000 2.444458 2.091704 4.803007 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7.846819 8.933585 1.781521 0.000000 3.958669 3.960103 3.339186 2.102461 4.089618 4.213394 5.494927 6.480361 6.155805 7.805417 7.533879 8.277211 1.105218 2.536937 5.036615 4.899513 5.326632 6.376744 5.750590 8.604006 8.167488 9.355065 1.805703 1.807426 0.000000 4.761010 5.579736 3.167300 2.130443 4.390524 5.129714 5.483379 6.819464 5.523253 7.929744 6.843809 7.951958 2.800480 1.107010 5.150578 6.750891 6.115414 7.133348 4.703566 8.926466 7.152960 8.958607 3.832319 3.060424 2.711460 0.000000 4.998654 5.456903 2.385620 2.093941 3.703699 4.892030 4.407271 5.782670 4.153635 6.708992 5.365866 6.545423 3.427664 1.099128 5.322355 6.832712 5.758106 6.294928 3.268965 7.747453 5.585848 7.492711 4.153719 3.998385 3.595980 1.800049 0.000000 5.276339 5.302369 3.062957 2.139939 4.310989 5.197896 5.311442 6.533582 5.423322 7.614394 6.682400 7.691300 2.811008 1.109103 5.998255 6.594639 6.231950 6.798685 4.740371 8.558215 7.044449 8.679990 3.529690 3.615177 2.444200 1.795624 1.799815 0.000000 2.137033 4.125580 3.124445 3.560030 2.807328 2.771837 3.480827 4.389810 3.934866 5.425313 5.062088 5.718860 4.019732 4.536929 1.108090 4.853008 2.972220 4.639969 3.786846 6.260342 5.687115 6.700810 4.268187 3.600104 5.041842 4.619525 4.589043 5.542656 0.000000 2.062619 4.402016 4.403697 4.418822 4.053774 3.369786 4.975695 5.662104 5.660437 6.788840 6.784982 7.293049 4.282579 5.456085 1.101470 4.643619 3.560241 5.611568 5.553414 7.475698 7.463948 8.269189 4.493750 3.470452 5.234302 5.306737 5.800223 6.379871 1.806337 0.000000 2.137924 3.925810 4.307802 4.820074 3.477306 2.702327 3.963297 4.308905 4.773636 5.305504 5.687344 5.925682 4.909882 6.036541 1.110802 4.142744 2.332611 4.240006 4.997868 5.880373 6.478329 6.845107 4.804140 4.414081 5.992159 6.191236 6.190384 6.936896 1.804026 1.806723 0.000000 2.582783 2.133663 4.947635 4.895408 4.198355 2.758392 5.257686 5.299459 6.586785 6.614551 7.680778 7.703711 3.987421 6.307312 3.762936 1.103820 3.035571 4.539996 6.883740 6.935845 8.675878 8.707188 3.219976 3.721345 4.764046 6.609447 6.957646 6.694755 4.656592 4.059855 3.904821 0.000000 3.856187 2.066131 5.294355 5.346448 4.517953 3.343598 5.388653 5.178429 6.784024 6.417565 7.767102 7.621310 4.500886 6.720613 5.157067 1.100657 3.607009 4.257433 7.211624 6.592522 8.810578 8.576053 3.457277 4.657130 5.104432 7.247740 7.342299 6.872353 5.872056 5.664877 5.242007 1.812783 0.000000 3.279372 2.135666 5.160758 5.545102 4.065598 2.692517 4.651669 4.227668 6.061530 5.376286 6.908334 6.628219 5.015256 7.011891 4.214387 1.109827 2.398745 3.273167 6.629393 5.484531 7.975883 7.536922 4.118999 4.989404 5.887260 7.520209 7.451238 7.413708 4.991389 4.839559 3.959627 1.807650 1.806728 0.000000 0.6773883 0.3720843 0.2892140 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8100 LenP2D= 26511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.718426798719 -726.794456522085 -0.076029723366 -726.927605627666 -0.133149105581 -726.625068206903 0.302537420763 -726.931505128760 -0.306436921857 -726.967544437314 -0.036039308554 -726.967863416351 -0.000318979037 -726.967968260467 -0.000104844116 -726.967971203070 -0.000002942603 -726.968103464137 -0.000132261067 -726.968102623756 0.000000840381 -726.968103966925 -0.000001343170 -726.968103918101 0.000000048825 -726.968104005615 -0.000000087515 -726.968104008506 -0.000000002891 -726.968104008573 -0.000000000067 -726.968104008608 -0.000000000035 -726.968104009 17 7.242139170052e+02 -3.992611121349e+03 1.393197558218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52142706e-01 -5.20973903e-01 2.46309328e-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 8 8 7 7 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 0.010027898 -0.008674682 0.003713593 -0.009340252 0.004114470 -0.016344530 -0.012694401 0.009795065 0.010792429 0.024379231 0.015729628 -0.024282875 -0.022852047 -0.017339960 0.001824856 0.014540599 0.008575674 -0.005802589 0.011621093 0.002589303 -0.003179952 0.000556281 -0.005410966 -0.002197817 0.000766537 0.004164325 0.003399404 -0.005599387 -0.005136117 -0.007999600 -0.004767688 0.005120390 0.008069814 -0.010400508 -0.000596877 -0.000247507 0.008587947 -0.010099950 0.012167490 -0.000682532 0.003930490 0.014893704 0.008728018 -0.001750785 0.003518836 0.007798262 0.003030771 -0.004285880 -0.006621559 0.002437173 -0.000066446 0.003013149 -0.001671320 -0.003351785 0.003240624 0.001808036 0.002768084 -0.002987066 -0.002049868 -0.004019898 -0.002997452 0.002084620 0.003964469 -0.005740285 -0.000200562 0.000099639 -0.002412416 0.004582561 0.000352543 0.000481368 0.004950191 -0.006706115 0.001385973 0.007823515 0.000855890 0.003179269 0.001245630 -0.001352935 -0.000044941 -0.006084726 0.001385023 0.001415638 -0.003565875 -0.004895278 -0.004483437 0.006205887 0.004962226 -0.001703812 0.000436333 0.008498116 -0.008367212 -0.003982787 0.005728522 0.003627576 -0.005133976 0.002856699 0.003458389 -0.007374255 -0.003388974 -0.005112858 -0.009551357 -0.001729157 0.024379231 0.007523073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.989328277144 -726.989770881196 -0.000442604051 -726.989765751361 0.000005129835 -726.989773752031 -0.000008000671 -726.989872735314 -0.000098983283 -726.989869557141 0.000003178173 -726.989873275709 -0.000003718567 -726.989873287455 -0.000000011747 -726.989873314828 -0.000000027372 -726.989873316132 -0.000000001304 -726.989873316177 -0.000000000045 -726.989873316169 0.000000000008 -726.989873316 12 7.234132558312e+02 -3.956275117142e+03 1.375505765436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.773114 -18.764306 -14.050081 -14.023307 -9.995908 -9.936089 -9.935665 -9.921063 -9.920731 -9.907471 -9.904230 -9.893487 -9.892025 -9.891081 -9.890973 -9.885792 -0.964694 -0.922757 -0.908615 -0.779965 -0.751563 -0.684272 -0.661089 -0.657883 -0.650184 -0.615036 -0.610996 -0.573301 -0.530047 -0.525125 -0.485781 -0.461435 -0.458234 -0.445981 -0.437024 -0.422620 -0.415541 -0.401531 -0.387444 -0.381926 -0.378771 -0.372123 -0.368061 -0.358095 -0.355790 -0.352515 -0.349761 -0.331796 -0.321236 -0.301935 -0.292995 -0.284723 -0.278400 -0.273499 -0.228720 -0.226317 -0.217857 -0.210155 -0.198732 -0.158345 -0.051172 -0.022893 0.002517 0.046203 0.070984 0.080707 0.094777 0.098526 0.106863 0.108967 0.112721 0.121305 0.131196 0.136973 0.142548 0.146963 0.151227 0.154594 0.161082 0.161945 0.163764 0.167993 0.176163 0.181345 0.188248 0.200033 0.202972 0.210534 0.211205 0.224410 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0.26401 0.51641 0.25966 0.50311 0.20055 0.50760 0.24059 0.51298 0.28259 0.51180 0.26681 0.50917 0.23513 0.51113 0.26634 0.51128 0.25634 0.51377 0.25814 0.51205 0.28487 0.51066 0.24740 0.51404 0.25303 0.51266 0.28607 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 O O N N 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 -0.288687 -0.282475 -0.010427 -0.075980 0.012507 -0.070758 0.321330 -0.395878 -0.395841 -0.238483 -0.227834 -0.253323 -0.618398 -0.597900 -0.515194 -0.511394 0.203611 0.233726 0.257196 0.219214 0.219165 0.223931 0.296336 0.251815 0.204425 0.221389 0.255706 0.222532 0.232380 0.228086 0.203082 0.241942 0.232928 0.201271 0.00000 8.56061494e-01 -3.40931510e-01 5.15009712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1759 -0.8666 1.3090 2.6831 -88.7066 -83.0084 -95.4819 3.6279 -0.3203 3.8146 0.3590 6.0573 -6.4163 3.6279 -0.3203 3.8146 -27.5438 -12.0195 5.1386 12.9063 9.7466 -7.5622 9.0988 -13.5430 -7.2702 -6.9935 -3047.8337 -1480.4369 -597.6388 31.4727 -11.4650 16.7573 -48.4990 20.7157 -101.6823 -736.2421 -652.4161 -343.3553 13.9645 -23.4187 -16.0225 0 -726.9898733 6.877E-9 2.606E-5 0.266901,4.5034352,-4.7703362,2.6972485,-0.2381435,2.8360598 C01 [X(C12H18N2O2)] 0.8560615 -0.3409315 0.5150097 @ 0.000087914 0.000022888 0.000020575 0.000028379 0.000026141 0.000063982 -0.000019814 0.000032394 0.000001363 0.000007947 -0.000020001 0.000034358 0.000050045 -0.000046618 -0.000025610 -0.000099258 0.000038601 -0.000127404 -0.000037126 0.000020840 0.000022278 -0.000009687 -0.000012544 -0.000002658 0.000022153 -0.000015142 -0.000016106 0.000018326 -0.000000185 -0.000005239 -0.000022067 -0.000019921 -0.000007247 0.000002237 0.000017390 0.000011751 0.000021795 0.000024804 0.000001594 0.000008172 -0.000008353 0.000011618 -0.000037546 -0.000014582 0.000049434 -0.000002853 -0.000032175 -0.000017464 0.000003828 -0.000008612 0.000019420 0.000004966 0.000007422 0.000003928 -0.000009572 0.000000572 0.000000361 -0.000003996 0.000001117 0.000005762 0.000008484 0.000001165 -0.000002236 0.000005413 -0.000005901 -0.000004432 -0.000001433 -0.000043729 0.000000357 -0.000006911 -0.000015311 -0.000018324 -0.000008726 -0.000024471 -0.000006458 -0.000016194 0.000002625 -0.000013720 0.000000763 0.000025070 0.000000369 -0.000011034 0.000018894 -0.000007193 0.000011921 0.000000828 -0.000005485 0.000000103 0.000003181 -0.000004554 0.000008949 0.000006877 -0.000004154 -0.000003059 0.000008939 -0.000000263 -0.000015000 0.000003179 0.000002884 0.000012879 0.000004619 0.000018512 204.1405999999999 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,7,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34OON2NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s5;s5;s7;s7;s8;s9;s10s11;s4;s4;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000275481 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,7,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34OON2NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s5;s5;s7;s7;s8;s9;s10s11;s4;s4;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32167.inp" -scrdir="/scratch/" chk=000275481-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 000275481 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 16 16 14 14 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 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 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 (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| 0.000145 0.000054 0.063721 0.020601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.538047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.3662518864 196 456 196 60 60 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 34 34 34 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 0 204.1405999999999 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,7,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34OON2NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s5;s5;s7;s7;s8;s9;s10s11;s4;s4;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359770 0.000000 3.078595 3.274029 0.000000 3.180931 3.537539 1.348848 0.000000 2.504936 2.461225 1.334919 2.423218 0.000000 1.486930 1.444900 2.580618 3.150585 1.524139 0.000000 3.701381 3.485324 2.379813 3.694195 1.493608 2.564980 0.000000 4.313126 3.637133 3.663111 4.901359 2.542821 2.985406 1.425351 0.000000 4.736885 4.830326 2.825091 4.144403 2.541549 3.838136 1.425470 2.440752 0.000000 5.639264 5.018608 4.823947 6.128470 3.841768 4.372994 2.470760 1.412767 2.818800 0.000000 5.966194 5.936400 4.219206 5.537891 3.837169 4.990498 2.467644 2.817707 1.408368 2.438944 0.000000 6.357684 6.026711 5.058498 6.406154 4.358073 5.217981 2.864466 2.452875 2.453332 1.412800 1.416933 0.000000 2.887598 3.093451 2.544495 1.479602 3.116085 3.152107 4.575848 5.547137 5.331142 6.897599 6.720953 7.413294 0.000000 4.547174 4.974925 2.371507 1.471896 3.670946 4.594632 4.690788 6.003476 4.753088 7.091178 6.065721 7.129858 2.512812 0.000000 1.466355 3.668880 3.624463 3.917931 3.078189 2.450150 3.903878 4.562759 4.658522 5.695016 5.769497 6.226308 3.983087 5.081684 0.000000 2.876484 1.476025 4.676643 4.830585 3.791270 2.438498 4.683626 4.547407 6.077386 5.833709 7.087475 6.995532 4.107568 6.272789 4.100251 0.000000 2.097358 2.102316 3.415416 4.179823 2.158073 1.115450 2.576222 2.546039 3.879778 3.812872 4.804018 4.787370 4.260518 5.583772 2.568207 2.630137 0.000000 4.077423 3.007207 4.012818 5.085498 2.766691 2.677519 2.190077 1.096379 3.440982 2.166739 3.912929 3.436403 5.442858 6.336486 4.552509 3.690512 2.128078 0.000000 4.796849 5.173732 2.500967 3.666591 2.730396 4.150741 2.168141 3.427059 1.094161 3.912865 2.180953 3.448554 5.012861 4.002742 4.667982 6.496372 4.413304 4.340348 0.000000 6.301599 5.486735 5.783353 7.049180 4.715196 5.007846 3.458038 2.173732 3.915027 1.096351 3.435735 2.178520 7.694665 8.077815 6.397656 6.091074 4.314206 2.483299 5.009012 0.000000 6.815473 6.932654 4.873262 6.121861 4.711027 5.948595 3.455842 3.914233 2.170715 3.434513 1.096543 2.181071 7.415571 6.426134 6.510428 8.123508 5.814484 5.009380 2.509690 4.345312 0.000000 7.414278 7.065067 6.127856 7.473822 5.453836 6.282016 3.960231 3.447241 3.446821 2.183287 2.186998 1.095769 8.503706 8.136659 7.217120 7.975706 5.786392 4.340109 4.356380 2.516330 2.518446 0.000000 2.715009 2.157414 2.732795 2.123725 2.888639 2.633521 4.313101 5.046502 5.300151 6.431487 6.628013 7.125130 1.102763 3.357227 4.052967 3.166452 3.718601 4.762223 5.202952 7.119944 7.439216 8.210891 0.000000 2.454944 3.379636 3.109297 2.151179 3.508091 3.236321 4.988036 5.939330 5.758430 7.303873 7.153609 7.840569 1.104243 3.116214 3.415639 4.119973 4.258699 5.802992 5.429498 8.087381 7.846819 8.933584 1.781521 0.000000 3.958669 3.960103 3.339186 2.102461 4.089618 4.213394 5.494926 6.480361 6.155805 7.805417 7.533879 8.277210 1.105218 2.536937 5.036616 4.899514 5.326632 6.376743 5.750590 8.604007 8.167489 9.355065 1.805703 1.807426 0.000000 4.761010 5.579735 3.167300 2.130443 4.390524 5.129714 5.483379 6.819464 5.523253 7.929744 6.843808 7.951958 2.800480 1.107010 5.150578 6.750891 6.115414 7.133347 4.703566 8.926466 7.152961 8.958607 3.832319 3.060424 2.711459 0.000000 4.998654 5.456902 2.385620 2.093940 3.703699 4.892029 4.407271 5.782669 4.153635 6.708993 5.365866 6.545423 3.427664 1.099127 5.322354 6.832712 5.758106 6.294928 3.268965 7.747453 5.585848 7.492712 4.153719 3.998384 3.595979 1.800048 0.000000 5.276339 5.302369 3.062958 2.139939 4.310989 5.197896 5.311442 6.533582 5.423323 7.614395 6.682400 7.691300 2.811008 1.109104 5.998256 6.594639 6.231950 6.798684 4.740371 8.558215 7.044450 8.679990 3.529690 3.615177 2.444199 1.795623 1.799815 0.000000 2.137033 4.125579 3.124444 3.560029 2.807328 2.771836 3.480827 4.389809 3.934865 5.425313 5.062087 5.718860 4.019732 4.536929 1.108090 4.853008 2.972220 4.639968 3.786846 6.260342 5.687115 6.700809 4.268187 3.600104 5.041842 4.619525 4.589042 5.542655 0.000000 2.062620 4.402016 4.403697 4.418822 4.053775 3.369786 4.975695 5.662104 5.660437 6.788840 6.784982 7.293050 4.282579 5.456086 1.101470 4.643619 3.560242 5.611568 5.553415 7.475698 7.463949 8.269189 4.493751 3.470452 5.234303 5.306737 5.800222 6.379871 1.806338 0.000000 2.137924 3.925810 4.307802 4.820074 3.477306 2.702327 3.963296 4.308905 4.773636 5.305505 5.687344 5.925683 4.909882 6.036541 1.110801 4.142743 2.332611 4.240006 4.997869 5.880374 6.478329 6.845107 4.804140 4.414081 5.992159 6.191236 6.190383 6.936897 1.804026 1.806723 0.000000 2.582783 2.133663 4.947635 4.895408 4.198355 2.758392 5.257686 5.299458 6.586784 6.614552 7.680778 7.703710 3.987422 6.307313 3.762936 1.103820 3.035570 4.539995 6.883740 6.935845 8.675878 8.707188 3.219977 3.721345 4.764046 6.609447 6.957646 6.694755 4.656593 4.059855 3.904820 0.000000 3.856187 2.066131 5.294355 5.346448 4.517953 3.343598 5.388652 5.178429 6.784024 6.417566 7.767102 7.621310 4.500886 6.720613 5.157068 1.100657 3.607009 4.257433 7.211624 6.592523 8.810578 8.576053 3.457276 4.657130 5.104432 7.247740 7.342299 6.872353 5.872056 5.664877 5.242007 1.812783 0.000000 3.279370 2.135665 5.160757 5.545102 4.065597 2.692517 4.651668 4.227667 6.061529 5.376286 6.908334 6.628218 5.015255 7.011890 4.214387 1.109826 2.398744 3.273167 6.629393 5.484531 7.975883 7.536922 4.118999 4.989403 5.887259 7.520209 7.451237 7.413708 4.991388 4.839558 3.959626 1.807649 1.806729 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:13,14,15,16,12,10,11,8,9,7,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34OON2NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s5;s5;s7;s7;s8;s9;s10s11;s4;s4;s1;s2;s6;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6773883 0.3720843 0.2892140 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= 8778 NPrTT= 44346 LenC2= 8100 LenP2D= 26511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.737531455642 -726.780506386028 -0.042974930386 -726.907707688759 -0.127201302731 -726.498739622958 0.408968065801 -726.948192527917 -0.449452904959 -726.988705656644 -0.040513128728 -726.989656484112 -0.000950827468 -726.989800264855 -0.000143780742 -726.989812615347 -0.000012350493 -726.989817642119 -0.000005026772 -726.989822499774 -0.000004857654 -726.989821858864 0.000000640910 -726.989822841959 -0.000000983095 -726.989822934282 -0.000000092323 -726.989822957332 -0.000000023051 -726.989822958355 -0.000000001022 -726.989822958495 -0.000000000140 -726.989822958505 -0.000000000010 -726.989822958496 0.000000000009 -726.989822958 19 7.234134839890e+02 -3.956275422729e+03 1.375505863895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 6.00D+02 1.98D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.61D+02 2.03D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 4.20D-01 7.85D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 9.92D-05 9.33D-04. 60 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.39D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 1.47D-12 8.72D-08. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 4.52D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.451 22.629 167.087 -5.913 9.042 102.890 430.217 78.677 323.725 -13.671 25.541 164.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2200.600S 2018-04-25T23:13:15.000+02:00 -18.77310 -18.76430 -14.05008 -14.02329 -9.99590 -9.93608 -9.93567 -9.92106 -9.92073 -9.90747 -9.90424 -9.89349 -9.89203 -9.89108 -9.89097 -9.88579 -0.96469 -0.92276 -0.90861 -0.77997 -0.75156 -0.68427 -0.66109 -0.65788 -0.65018 -0.61504 -0.61100 -0.57330 -0.53005 -0.52512 -0.48578 -0.46144 -0.45823 -0.44598 -0.43702 -0.42262 -0.41554 -0.40153 -0.38744 -0.38192 -0.37877 -0.37212 -0.36806 -0.35809 -0.35579 -0.35252 -0.34976 -0.33180 -0.32124 -0.30193 -0.29299 -0.28472 -0.27840 -0.27350 -0.22872 -0.22631 -0.21786 -0.21016 -0.19873 -0.15834 -0.05117 -0.02289 0.00252 0.04621 0.07099 0.08072 0.09478 0.09852 0.10686 0.10897 0.11272 0.12131 0.13119 0.13698 0.14255 0.14696 0.15123 0.15459 0.16108 0.16196 0.16379 0.16796 0.17615 0.18135 0.18825 0.20002 0.20303 0.21053 0.21120 0.22441 0.22522 0.23005 0.23824 0.25104 0.25843 0.26415 0.27714 0.28152 0.28858 0.29449 0.29530 0.30513 0.31391 0.31879 0.33145 0.33977 0.34927 0.35365 0.36168 0.36619 0.37201 0.37608 0.38299 0.39237 0.40003 0.41734 0.42677 0.43417 0.43992 0.44657 0.46437 0.47359 0.47909 0.49741 0.50511 0.52430 0.55314 0.58416 0.59672 0.61855 0.63043 0.63451 0.64303 0.66181 0.67664 0.68405 0.70070 0.72910 0.73959 0.75516 0.77252 0.84684 0.85804 0.87096 0.88275 0.89770 0.90909 0.91798 0.93728 0.95593 0.96358 0.98968 1.00206 1.00965 1.02698 1.03444 1.05086 1.05969 1.06400 1.08375 1.09129 1.10243 1.10938 1.11959 1.13358 1.15714 1.17117 1.19823 1.21813 1.23782 1.25354 1.29101 1.32238 1.33443 1.36101 1.43226 1.50525 1.51667 1.72465 1.82263 22.33101 22.50102 22.52337 22.53052 22.55426 22.57282 22.58215 22.59725 22.64010 22.69794 22.71317 22.79201 31.43633 31.56495 41.53895 41.57112 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 O O N N 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 -0.288656 -0.282479 -0.010468 -0.076092 0.012616 -0.070883 0.321434 -0.395819 -0.395810 -0.238484 -0.227772 -0.253377 -0.618291 -0.597726 -0.515132 -0.511503 0.203611 0.233662 0.257168 0.219200 0.219138 0.223963 0.296324 0.251774 0.204388 0.221358 0.255654 0.222508 0.232326 0.228059 0.203086 0.241965 0.232969 0.201288 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 O O N N C C C C C C C C C C C C -0.288656 -0.282479 -0.010468 -0.076092 0.012616 0.132728 0.321434 -0.162157 -0.138642 -0.019284 -0.008635 -0.029414 0.134195 0.101794 0.148340 0.164720 0.00000 8.57357962e-01 -2.30954192e-01 5.70990110e-01 2.30450516e+02 2.26287811e+01 1.67087394e+02 -5.91292272e+00 9.04235714e+00 1.02889501e+02 -10.5913 -7.1423 -2.7439 -0.0008 -0.0004 0.0007 33.3997 50.1699 60.8565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3738 50.1510 60.8564 79.4503 79.8512 96.0075 112.6492 121.8353 138.2484 168.2521 173.7881 202.5686 212.3484 229.2781 257.6585 277.5377 312.4394 319.0519 345.3690 383.3309 405.7305 447.1851 501.2041 507.7089 572.2603 611.3124 625.0213 648.5457 698.2797 763.9117 793.6505 842.9713 851.8518 877.8458 899.7195 916.9240 969.3896 981.9300 986.5243 988.9108 997.8744 1028.4098 1033.0584 1046.8354 1076.5967 1090.5769 1104.9580 1109.6966 1118.5626 1124.8875 1144.1153 1157.2073 1168.2823 1188.4626 1239.6387 1258.5714 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