Gaussian 09 GINC-KIMIK2032 CBGUSER 000217824 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.13929999999988 0 1 AuxInfo=1/0/N:17,16,9,8,13,10,11,12,15,14,7,6,4,5,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1/rA:32OO1NN2N2NNCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s8;s3;s10;s4s9s11;s11;s1s2s3;s5s6s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s16;s16;s6;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14635.inp" -scrdir="/scratch/" chk=000217824.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 000217824 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 16 16 16 17 17 17 14 16 14 8 10 14 5 12 15 7 15 27 31 32 9 18 19 12 20 21 11 22 23 12 13 15 24 17 25 26 28 29 30 1.3812 1.4672 1.2132 1.4921 1.4872 1.4151 1.2891 1.3711 1.3926 1.4436 1.429 1.044 1.0281 1.0306 1.5356 1.1131 1.1163 1.4985 1.1124 1.1146 1.5066 1.1197 1.1198 1.4167 1.3953 1.4123 1.087 1.5129 1.1055 1.1047 1.0964 1.1017 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 10 5 4 7 7 15 6 6 31 3 3 3 9 9 18 8 8 8 12 12 20 3 3 3 11 11 22 10 10 12 4 4 9 11 11 15 1 1 2 5 5 6 1 1 1 17 17 25 16 16 16 28 28 29 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 10 14 14 12 15 15 27 27 31 32 32 9 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 12 13 13 9 11 11 15 24 24 2 3 3 6 13 13 17 25 26 25 26 26 28 29 30 29 30 30 116.5311 113.7588 115.3158 118.963 121.8464 120.9994 114.3541 108.5049 111.0848 108.6556 106.5178 105.1172 111.9688 107.2796 108.8515 110.9183 110.4668 107.1793 111.8058 110.1489 110.3714 110.493 108.9708 104.8188 113.6616 109.6084 106.9753 110.7767 109.1685 106.3197 121.2213 120.4552 118.3052 117.2196 120.4469 122.3191 117.9958 120.9197 121.0845 123.4927 110.4131 125.7678 115.1021 120.3962 124.0518 109.9001 100.2386 108.5131 113.4935 112.7954 111.0857 111.5344 111.0866 111.7517 107.3589 107.8013 107.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 10 10 10 14 14 14 8 8 8 14 14 14 8 8 10 10 12 5 5 4 4 15 15 27 27 7 7 27 27 3 3 3 18 18 18 19 19 19 8 8 20 20 21 21 3 3 22 22 23 23 10 10 13 13 10 10 12 12 11 11 24 24 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 5 12 12 15 15 7 7 7 7 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 2 3 17 25 26 9 18 19 9 18 19 11 22 23 11 22 23 1 2 1 2 15 9 11 6 13 31 32 31 32 5 13 5 13 12 20 21 12 20 21 12 20 21 4 11 4 11 4 11 12 13 12 13 12 13 4 9 4 9 15 24 15 24 5 6 5 6 28 29 30 28 29 30 28 29 30 -0.3387 173.4335 76.8959 -163.3548 -46.8663 59.1285 -62.7875 -178.4499 -83.3874 154.6967 39.0342 -41.9638 -166.5207 78.6048 99.0794 -25.4775 -140.3521 160.8498 -25.552 20.3873 -166.0144 -0.9919 -178.2733 0.3764 -171.3616 1.2484 -60.8816 -173.6637 174.5132 61.7311 -143.6786 44.0166 -20.4546 167.2406 -45.4358 -168.6967 76.035 74.3712 -48.8896 -164.158 -166.9324 69.8067 -45.4616 -162.7812 18.5963 -39.7153 141.6622 74.9427 -103.6798 13.9806 -167.6011 137.9063 -43.6755 -105.3457 73.0726 178.4389 -2.982 -0.0125 178.5666 -178.1946 1.9146 0.2691 -179.6217 -0.864 171.0547 179.0266 -9.0547 171.1575 -69.1119 50.4071 59.8438 179.5744 -60.9066 -67.6155 52.1151 171.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 44953 LenC2= 7896 LenP2D= 25972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.05D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00289 0.00349 0.00598 0.00781 0.00821 0.00890 0.01276 0.01344 0.01414 0.01492 0.01556 0.01876 0.01940 0.02023 0.02286 0.02543 0.03280 0.03494 0.04302 0.04709 0.05096 0.05468 0.05676 0.05721 0.05853 0.06038 0.06687 0.07476 0.08396 0.08991 0.09163 0.10011 0.10452 0.11685 0.11974 0.13814 0.14382 0.15700 0.15868 0.16004 0.16041 0.16110 0.17024 0.19071 0.20156 0.22161 0.22582 0.23674 0.23823 0.24319 0.24907 0.24940 0.25240 0.25748 0.27803 0.28045 0.30469 0.31043 0.31053 0.31489 0.31543 0.31830 0.32050 0.32125 0.32273 0.32346 0.33095 0.33165 0.33266 0.33490 0.33951 0.34101 0.35205 0.36372 0.37165 0.38441 0.40138 0.40995 0.41566 0.42569 0.42954 0.43564 0.45211 0.45961 0.47462 0.50637 0.52535 0.57823 0.94109 RFO step: Lambda=-8.64923357D-09. 1 2 0.00056413 0.00000022 0.00000041 0.00000040 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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.66885 2.81762 2.38420 2.79488 2.78393 2.60888 2.58097 2.59413 2.61558 2.64129 2.62717 1.93912 1.93382 1.93374 2.91301 2.09603 2.08041 2.86519 2.08676 2.09231 2.87845 2.08306 2.10141 2.69792 2.65043 2.68444 2.06714 2.89380 2.08304 2.08624 2.09039 2.08413 2.08633 2.00765 2.04963 2.08465 2.14734 2.09735 2.07771 2.12615 2.13561 2.02142 2.01209 2.01164 2.01819 1.91466 1.90689 1.87713 1.92184 1.94895 1.89341 1.92689 1.93730 1.90554 1.90380 1.91989 1.86961 1.96356 1.89136 1.92533 1.92524 1.89733 1.85819 2.12874 2.09750 2.05683 2.03433 2.13616 2.11266 2.05262 2.14626 2.08430 2.15569 1.93757 2.18991 1.98173 2.14554 2.15591 1.94007 1.80568 1.89356 1.95653 1.93968 1.92320 1.91616 1.92849 1.93788 1.88808 1.88867 1.90342 0.06785 -3.07941 1.46688 -2.71330 -0.67096 1.05028 -1.05803 -3.10990 -2.14962 2.02526 -0.02661 -0.60444 -2.73784 1.51741 2.59772 0.46432 -1.56362 -3.10356 0.03222 -0.02369 3.11209 -0.00901 -3.13691 0.01390 3.13855 -0.00633 -1.92948 1.93196 1.20713 -1.21462 3.13563 -0.00265 -0.00128 -3.13956 -0.90517 -3.01854 1.20753 1.19408 -0.91929 -2.97641 -2.98453 1.18529 -0.87183 -2.69995 0.43256 -0.56676 2.56575 1.47910 -1.67157 0.06813 -3.09057 2.18226 -0.97643 -2.06959 1.05490 3.12170 -0.01027 -0.00317 -3.13514 -3.13662 0.01030 -0.01143 3.13548 0.01660 -3.12861 -3.13012 0.00785 3.06412 -1.13796 0.97640 1.05270 3.13380 -1.03503 -1.10811 0.97299 3.08735 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00012 0.00013 0.00023 0.00023 0.00022 0.00052 0.00051 0.00051 -0.00046 -0.00050 -0.00055 -0.00076 -0.00080 -0.00085 -0.00025 -0.00023 0.00005 0.00007 0.00005 -0.00005 -0.00017 0.00019 0.00011 -0.00051 -0.00094 0.00100 0.00056 0.00088 0.00097 -0.00053 -0.00044 0.00008 0.00002 0.00005 0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00029 -0.00017 -0.00022 -0.00010 -0.00026 -0.00014 0.00040 0.00032 0.00045 0.00036 0.00050 0.00041 0.00005 -0.00008 0.00013 0.00000 0.00011 0.00015 0.00002 0.00006 -0.00014 -0.00024 -0.00018 -0.00027 0.00006 0.00007 0.00005 0.00004 0.00004 0.00003 0.00007 0.00007 0.00005 2.66886 2.81763 2.38418 2.79488 2.78392 2.60889 2.58100 2.59407 2.61558 2.64114 2.62718 1.93915 1.93380 1.93375 2.91302 2.09602 2.08041 2.86520 2.08677 2.09231 2.87847 2.08305 2.10141 2.69796 2.65041 2.68444 2.06715 2.89379 2.08305 2.08624 2.09039 2.08413 2.08633 2.00767 2.04952 2.08467 2.14744 2.09738 2.07768 2.12620 2.13566 2.02132 2.01220 2.01184 2.01823 1.91466 1.90684 1.87719 1.92187 1.94891 1.89341 1.92693 1.93732 1.90552 1.90382 1.91986 1.86959 1.96353 1.89140 1.92529 1.92527 1.89730 1.85823 2.12874 2.09751 2.05681 2.03434 2.13617 2.11264 2.05263 2.14627 2.08428 2.15568 1.93759 2.18989 1.98169 2.14556 2.15593 1.94007 1.80570 1.89357 1.95652 1.93967 1.92319 1.91617 1.92848 1.93787 1.88808 1.88868 1.90342 0.06777 -3.07947 1.46699 -2.71318 -0.67084 1.05051 -1.05781 -3.10968 -2.14910 2.02577 -0.02610 -0.60490 -2.73835 1.51686 2.59696 0.46352 -1.56447 -3.10381 0.03199 -0.02364 3.11216 -0.00895 -3.13696 0.01372 3.13874 -0.00623 -1.92999 1.93101 1.20812 -1.21406 3.13652 -0.00168 -0.00181 -3.14000 -0.90508 -3.01852 1.20758 1.19412 -0.91931 -2.97640 -2.98450 1.18525 -0.87184 -2.70024 0.43239 -0.56698 2.56565 1.47884 -1.67171 0.06853 -3.09025 2.18271 -0.97607 -2.06909 1.05532 3.12175 -0.01035 -0.00304 -3.13514 -3.13651 0.01045 -0.01141 3.13555 0.01646 -3.12885 -3.13030 0.00758 3.06419 -1.13789 0.97645 1.05274 3.13384 -1.03500 -1.10804 0.97306 3.08740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.002919 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960980e-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 1 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 16 16 16 17 17 17 14 16 14 8 10 14 5 12 15 7 15 27 31 32 9 18 19 12 20 21 11 22 23 12 13 15 24 17 25 26 28 29 30 1.4123 1.491 1.2617 1.479 1.4732 1.3806 1.3658 1.3728 1.3841 1.3977 1.3902 1.0261 1.0233 1.0233 1.5415 1.1092 1.1009 1.5162 1.1043 1.1072 1.5232 1.1023 1.112 1.4277 1.4025 1.4205 1.0939 1.5313 1.1023 1.104 1.1062 1.1029 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 10 5 4 7 7 15 6 6 31 3 3 3 9 9 18 8 8 8 12 12 20 3 3 3 11 11 22 10 10 12 4 4 9 11 11 15 1 1 2 5 5 6 1 1 1 17 17 25 16 16 16 28 28 29 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 10 14 14 12 15 15 27 27 31 32 32 9 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 12 13 13 9 11 11 15 24 24 2 3 3 6 13 13 17 25 26 25 26 26 28 29 30 29 30 30 115.0296 117.4349 119.4419 123.0334 120.1696 119.0439 121.8196 122.3612 115.8187 115.2845 115.2586 115.634 109.7022 109.2565 107.5514 110.1131 111.6666 108.4845 110.4024 110.9992 109.1796 109.0795 110.0018 107.1208 112.5037 108.3668 110.3134 110.3083 108.709 106.4665 121.9677 120.1776 117.8477 116.5584 122.3929 121.0466 117.6064 122.9716 119.4214 123.512 111.0144 125.4728 113.5448 122.9306 123.5243 111.158 103.458 108.4931 112.1008 111.1356 110.1911 109.7876 110.4945 111.0323 108.1789 108.213 109.0581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 10 10 10 14 14 14 8 8 8 14 14 14 8 8 10 10 12 5 5 4 4 15 15 27 27 7 7 27 27 3 3 3 18 18 18 19 19 19 8 8 20 20 21 21 3 3 22 22 23 23 10 10 13 13 10 10 12 12 11 11 24 24 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 14 14 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 5 12 12 15 15 7 7 7 7 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 2 3 17 25 26 9 18 19 9 18 19 11 22 23 11 22 23 1 2 1 2 15 9 11 6 13 31 32 31 32 5 13 5 13 12 20 21 12 20 21 12 20 21 4 11 4 11 4 11 12 13 12 13 12 13 4 9 4 9 15 24 15 24 5 6 5 6 28 29 30 28 29 30 28 29 3.8876 -176.4374 84.0459 -155.4606 -38.4432 60.1765 -60.6209 -178.1841 -123.164 116.0387 -1.5246 -34.6318 -156.8667 86.9413 148.8383 26.6034 -89.5886 -177.8209 1.8463 -1.3575 178.3097 -0.516 -179.7317 0.7963 179.8257 -0.3628 -110.5511 110.693 69.1632 -69.5928 179.6586 -0.1516 -0.0733 -179.8835 -51.8623 -172.9494 69.1865 68.4156 -52.6715 -170.5357 -171.001 67.9119 -49.9523 -154.6957 24.7839 -32.4729 147.0067 84.7463 -95.7741 3.9034 -177.0765 125.0343 -55.9456 -118.5786 60.4415 178.8602 -0.5885 -0.1817 -179.6304 -179.715 0.5902 -0.6552 179.65 0.9511 -179.2562 -179.3428 0.4499 175.5614 -65.2004 55.9436 60.3152 179.5534 -59.3026 -63.4901 55.7481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.13929999999988 AuxInfo=1/0/N:17,16,9,8,13,10,11,12,15,14,7,6,4,5,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1/rA:32OO1NN2N2NNCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s8;s3;s10;s4s9s11;s11;s1s2s3;s5s6s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s16;s16;s6;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286766 0.000000 2.296448 2.341226 0.000000 5.476818 5.581740 4.225843 0.000000 6.036136 6.534226 5.041725 1.289095 0.000000 6.829722 7.975136 6.242178 3.579524 2.381128 0.000000 6.836968 8.325151 6.690392 4.694470 3.582053 1.443621 0.000000 3.635817 2.832385 1.492076 3.756238 4.823168 6.455228 7.188402 0.000000 4.230995 3.558521 2.509740 2.450538 3.658101 5.637443 6.520676 1.535630 0.000000 2.657030 3.638518 1.487233 3.803684 4.277954 5.021852 5.370114 2.495240 2.999637 0.000000 3.628025 4.418278 2.506007 2.419865 2.772095 3.744814 4.334414 2.866872 2.553980 1.506566 0.000000 4.285822 4.392470 2.858946 1.371107 2.325276 4.145655 5.036455 2.512641 1.498533 2.547467 1.416734 0.000000 4.479766 5.654845 3.795044 2.773507 2.433946 2.509362 2.968253 4.253193 3.809810 2.519410 1.395266 2.414229 0.000000 1.381243 1.213246 1.415064 4.969435 5.783429 6.993601 7.277967 2.456498 3.222197 2.500496 3.418848 3.697710 4.594756 0.000000 5.646240 6.607838 4.903389 2.334545 1.392562 1.429020 2.414036 5.059350 4.225974 3.800261 2.406526 2.729991 1.412312 5.665978 0.000000 1.467183 2.722801 3.652748 6.650429 7.193045 7.950937 7.815565 4.866031 5.397394 4.118937 4.992320 5.552002 5.744102 2.422994 6.828792 0.000000 2.439802 3.119798 4.351667 6.480101 7.010124 7.922003 7.805533 5.308783 5.450924 4.811478 5.291609 5.597604 5.977354 3.083699 6.817692 1.512912 0.000000 4.403203 3.788407 2.109956 4.058307 5.043746 6.539623 7.349071 1.113094 2.194927 2.743153 3.140419 2.904465 4.417323 3.334424 5.222623 5.714164 6.304220 0.000000 3.941251 2.466022 2.132805 4.617943 5.768670 7.514814 8.239282 1.116322 2.191613 3.443258 3.929593 3.468111 5.324095 2.587288 6.103275 4.943591 5.352196 1.794206 0.000000 5.316259 4.417720 3.460461 2.635074 3.898395 6.044558 7.096789 2.184576 1.112382 3.942609 3.387381 2.156423 4.520003 4.231982 4.705630 6.461407 6.475224 2.471564 2.600479 0.000000 4.113531 3.197447 2.909987 2.849585 4.037730 6.088656 6.879341 2.189084 1.114587 3.577111 3.161780 2.138657 4.345752 3.119899 4.685524 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0.000000 7.569168 8.937079 6.675599 4.797179 3.635560 1.397710 0.000000 3.691009 2.851872 1.478985 3.730631 4.847412 6.404820 7.119612 0.000000 4.625617 3.979802 2.469986 2.458554 3.731987 5.624676 6.564382 1.541497 0.000000 2.691552 3.690520 1.473193 3.850553 4.347167 5.011090 5.315622 2.522984 3.016119 0.000000 4.085128 4.792304 2.491630 2.454096 2.824144 3.718133 4.309298 2.856237 2.563173 1.523213 0.000000 4.842722 4.907456 2.848228 1.372755 2.373678 4.112950 5.059010 2.510898 1.516192 2.580919 1.427677 0.000000 5.026500 6.089571 3.796622 2.819419 2.464023 2.476315 2.911732 4.235913 3.828065 2.536761 1.402547 2.424071 0.000000 1.412294 1.261666 1.380562 5.483511 6.359728 7.392532 7.757009 2.469946 3.553636 2.508715 3.741191 4.129642 4.958902 0.000000 6.328065 7.174324 4.902035 2.369944 1.384105 1.390239 2.436267 5.031948 4.242504 3.823976 2.414869 2.727760 1.420542 6.131239 0.000000 1.491019 2.757164 3.661138 7.555119 8.231511 8.827355 8.889377 4.915991 5.879716 4.180823 5.547420 6.240699 6.455068 2.449397 7.746974 0.000000 2.493260 3.321921 4.358813 7.790104 8.481597 9.160344 9.293756 5.513779 6.178574 4.911019 6.044236 6.579260 6.932710 3.205331 8.096520 1.531332 0.000000 4.274912 3.573335 2.121247 3.928618 4.941102 6.397999 7.078234 1.109170 2.186864 2.798390 3.073759 2.832844 4.311424 3.164595 5.081174 5.541797 6.343043 0.000000 3.886945 2.345338 2.093182 4.610068 5.815118 7.468327 8.200051 1.100906 2.200300 3.428358 3.911596 3.474404 5.305811 2.494430 6.086600 4.857238 5.384538 1.793473 0.000000 5.645059 4.733805 3.432795 2.576704 3.919361 6.022524 7.087567 2.194452 1.104267 3.993236 3.399511 2.147749 4.528329 4.482298 4.692295 6.867092 7.174424 2.494284 2.609437 0.000000 4.593654 3.840566 2.788570 2.941044 4.187789 6.084562 7.027976 2.173373 1.107202 3.474651 3.123769 2.161748 4.347759 3.555689 4.733652 5.688517 5.717476 3.091259 2.471339 1.779091 0.000000 2.257651 3.875413 2.099707 4.508297 4.852370 5.205703 5.320754 3.406307 3.814202 1.102308 2.168124 3.325305 2.819826 2.624818 4.160456 3.649478 4.267081 3.833919 4.172342 4.866846 4.020492 0.000000 3.096817 4.179307 2.131741 4.456070 4.819206 5.214186 5.352240 3.019852 3.751702 1.112020 2.154856 3.277815 2.828673 3.038322 4.154051 4.532545 5.520532 2.898325 3.911067 4.586270 4.393637 1.773861 0.000000 5.023057 6.448590 4.227340 3.911834 3.437573 2.733504 2.602083 4.924184 4.752796 2.792244 2.198553 3.442893 1.093883 5.234813 2.177422 6.387489 6.949256 4.951476 5.974888 5.517754 5.246403 2.790835 2.830830 0.000000 2.050174 3.752509 4.333209 8.148808 8.687674 9.012277 8.902550 5.685985 6.667539 4.554881 5.964133 6.846481 6.692974 3.283605 8.043180 1.102299 2.197773 6.194720 5.745652 7.680906 6.561313 3.892147 4.727343 6.443578 0.000000 2.118057 2.422586 3.900093 8.001658 8.794290 9.550712 9.678662 4.947731 6.084626 4.685789 6.088990 6.654973 7.117562 2.565609 8.402598 1.103990 2.186992 5.504444 4.683628 6.974238 5.934351 4.373424 4.941003 7.120066 1.809394 0.000000 8.319522 9.211958 6.955281 3.779653 2.414846 1.026139 2.131179 7.000650 6.060195 5.861000 4.470905 4.594659 3.364035 8.177245 2.056294 9.706399 9.974349 6.990854 8.036667 6.313079 6.490257 6.110531 6.109254 3.743209 9.944085 10.412972 0.000000 3.446156 4.117352 5.404497 8.890368 9.580283 10.213091 10.293576 6.528212 7.238221 5.974224 7.141040 7.681945 8.003377 4.178954 9.177861 2.171532 1.106189 7.336107 6.310727 8.209260 6.748913 5.308611 6.518413 7.968161 2.541356 2.548497 11.035305 0.000000 2.797468 2.844265 4.142704 7.413329 8.236447 9.179455 9.476095 5.072572 5.642607 4.940191 5.942579 6.239719 6.966866 3.007149 8.031189 2.178051 1.102872 6.000105 4.801541 6.568733 5.060098 4.470533 5.672027 7.153952 3.107974 2.508351 9.923679 1.789194 0.000000 2.733201 4.018351 4.522952 7.524419 8.076463 8.578993 8.649523 5.762352 6.222872 4.787424 5.776570 6.399249 6.496517 3.616044 7.613479 2.185729 1.104040 6.612760 5.811769 7.271588 5.732211 3.971805 5.469025 6.451839 2.552791 3.106435 9.388827 1.790525 1.797331 0.000000 8.154344 9.523060 7.225981 5.401790 4.236663 2.054903 1.023335 7.623378 7.161314 5.845470 4.906273 5.671036 3.532916 8.337329 3.100421 9.492460 10.016065 7.443201 8.720382 7.617692 7.733354 5.930874 5.702810 3.141939 9.451900 10.238847 2.592396 11.009875 10.232421 9.416619 0.000000 7.883548 9.379037 7.202692 5.403784 4.239893 2.054585 1.023292 7.753574 7.156549 5.842322 4.900986 5.667077 3.532717 8.188141 3.100945 9.117838 9.398658 7.820829 8.807227 7.741914 7.493082 5.674746 5.973861 3.144633 9.087500 9.983399 2.594203 10.357686 9.623151 8.656972 1.732165 0.000000 0.8887794 0.2211811 0.1891724 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 44953 LenC2= 7725 LenP2D= 25229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -812.878867352627 -812.968330151158 -0.089462798532 -813.049606225906 -0.081276074747 -812.561234009120 0.488372216785 -813.114040722953 -0.552806713833 -813.156536136117 -0.042495413164 -813.158701818361 -0.002165682244 -813.158864311620 -0.000162493258 -813.158879812363 -0.000015500743 -813.158882741411 -0.000002929048 -813.158881640449 0.000001100962 -813.158882105118 -0.000000464669 -813.158881938620 0.000000166498 -813.158882325128 -0.000000386508 -813.158882332966 -0.000000007838 -813.158882333569 -0.000000000603 -813.158882333710 -0.000000000140 -813.158882333754 -0.000000000044 -813.158882334 18 8.099314019316e+02 -4.350615489824e+03 1.501305445055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88366936e-01 -1.55487766e+00 -1.44334975e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 7 7 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 -0.010855152 -0.009295062 -0.008360052 0.042372059 0.038981904 0.033533647 -0.002354471 -0.007651673 0.019479761 0.035227183 0.043609535 0.011853651 -0.050360485 -0.043973520 -0.000767184 0.014950385 0.024668906 0.022265471 -0.002902231 -0.023484514 -0.008591500 0.009780645 0.009998333 -0.009832224 0.003394464 0.008309910 0.009824309 0.009274795 -0.003282896 -0.018802666 0.005393846 0.005631639 0.001836628 -0.001222929 -0.005336911 -0.006200108 -0.008268065 -0.008843371 0.003150206 -0.042280895 -0.016297784 -0.041060702 -0.018148287 0.003292815 -0.004784866 0.000378585 -0.005769052 -0.007031478 0.001904478 0.002349040 0.011720182 0.000672274 -0.002555647 0.003298882 -0.005906363 -0.007118533 -0.002583229 -0.000088624 -0.004434541 -0.001587332 -0.000097220 0.000030731 -0.004051503 -0.002237223 0.012160532 0.002020324 0.000049387 -0.001984487 0.005203714 0.002131106 -0.003695040 -0.005114458 0.006751730 -0.000637222 0.004173968 0.001591681 -0.001812159 0.001405943 0.007163824 0.005109226 -0.007959082 0.004883492 -0.004023802 0.000751668 0.001185226 0.001497661 -0.001234668 -0.003775643 -0.003791971 -0.001542854 0.004548952 0.000841659 -0.003000820 -0.003156526 -0.002493707 0.001986372 0.050360485 0.014837088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -813.193262534431 -813.193282914965 -0.000020380534 -813.193283013629 -0.000000098664 -813.193283167849 -0.000000154220 -813.193283216615 -0.000000048767 -813.193283218403 -0.000000001788 -813.193283219028 -0.000000000625 -813.193283219062 -0.000000000034 -813.193283219049 0.000000000013 -813.193283219 9 8.094308823012e+02 -4.290095762953e+03 1.471646208854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1.13237 0.85935 0.94572 0.89971 1.08536 1.05655 1.27973 0.31158 0.26398 0.48334 1.13251 0.85921 0.97013 0.85745 1.14397 1.16074 1.08186 0.32935 0.35746 0.40754 1.15912 0.83119 0.81517 0.68118 0.94855 0.95561 1.19312 0.07997 0.09018 0.40987 1.16005 0.82993 0.91078 0.81842 0.88208 1.04184 0.90226 0.01095 0.23984 0.27657 1.15997 0.83006 0.90443 0.78667 1.05629 0.87924 0.91295 0.25880 0.08122 0.27142 1.15905 0.83133 0.81447 0.70828 0.99541 0.95132 1.16436 0.22134 0.14186 0.38176 1.15919 0.83140 0.82598 0.73947 1.26205 0.85679 0.96964 0.55585 0.14472 0.21994 1.17430 0.81424 0.73060 0.65125 0.93911 0.77666 0.92401 0.15265 0.07674 0.18057 1.17423 0.81418 0.72456 0.63423 0.87922 0.91053 0.89904 0.07778 0.17829 0.14450 1.17425 0.81416 0.72807 0.68407 0.83545 0.88645 0.94157 0.07896 0.13763 0.19922 1.17439 0.81390 0.75725 0.38951 0.90188 0.89128 0.79340 -0.12177 -0.05655 0.10731 1.17437 0.81390 0.75825 0.41875 0.86799 0.88689 0.81655 0.00445 0.14499 0.20106 1.17428 0.81408 0.74664 0.54197 0.89258 0.92119 0.83202 0.05239 0.21347 0.23560 1.17450 0.81438 0.79641 0.13889 0.87176 0.80891 0.79392 0.06519 0.07385 0.15568 1.17443 0.81406 0.78165 0.25082 0.88240 0.84706 0.81600 0.07294 0.00389 0.16159 1.17445 0.81420 0.75126 0.59828 0.69971 0.95090 0.91957 0.07981 0.15372 0.10441 1.17423 0.81440 0.72816 0.67207 0.92101 0.93491 0.86118 0.20989 0.23334 0.11512 0.51339 0.25979 0.50793 0.22089 0.50753 0.25178 0.50963 0.24553 0.50584 0.21694 0.50941 0.25185 0.50795 0.21355 0.51655 0.26749 0.51006 0.25339 0.48883 0.19888 0.50724 0.27837 0.50781 0.23923 0.50902 0.27000 0.49736 0.19970 0.49732 0.19941 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 O O N N N N N 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 -0.317684 -0.300209 -0.163955 -0.072714 -0.141056 -0.369203 -0.565033 -0.420130 -0.436562 -0.479833 0.349420 -0.087194 -0.424224 0.306511 0.195149 -0.246309 -0.664323 0.226825 0.271175 0.240691 0.244842 0.277227 0.238737 0.278497 0.215962 0.236548 0.312295 0.214389 0.252956 0.220985 0.302945 0.303277 0.00000 -6.46948759e-01 -2.19913262e+00 -9.61193433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6444 -5.5896 -2.4431 6.3180 -91.1646 -91.2488 -99.9426 11.1482 8.8276 -2.0236 2.9540 2.8699 -5.8239 11.1482 8.8276 -2.0236 -112.0695 11.1549 -9.8150 -38.6663 -142.5916 -31.4116 -2.6774 7.4969 -7.9697 1.4896 -4792.1022 -1202.1227 -374.9258 128.3560 118.2431 65.0744 -67.9950 13.5224 -60.6096 -958.0547 -978.3961 -281.9814 -16.7058 28.6692 6.4817 0 -813.1932832 8.212E-9 1.129E-5 2.1962483,2.1337042,-4.3299525,8.288448,6.5630948,-1.5044986 C01 [X(C10H15N5O2)] -0.6469488 -2.1991326 -0.9611934 @ 0.000002714 -0.000002556 0.000007488 -0.000014565 -0.000007392 -0.000001360 -0.000005096 -0.000000868 -0.000004567 0.000022624 -0.000015853 -0.000006990 -0.000015130 -0.000006054 0.000000787 0.000006880 -0.000040985 -0.000044818 -0.000021653 0.000031753 0.000027690 -0.000003602 -0.000003560 0.000004836 -0.000000572 -0.000002726 -0.000009699 -0.000001453 -0.000001138 0.000001347 0.000007842 -0.000015029 -0.000006856 -0.000033267 0.000020894 0.000016185 0.000007775 0.000007880 -0.000002905 0.000015097 0.000026627 0.000007493 0.000008039 0.000003619 -0.000001445 0.000000188 0.000001962 -0.000000215 0.000002802 0.000001228 -0.000000746 0.000000719 0.000001001 -0.000000708 -0.000006394 0.000006562 0.000001322 -0.000004474 -0.000000022 0.000002382 -0.000004478 -0.000000290 0.000001251 -0.000000829 0.000000410 -0.000001466 0.000002484 0.000002054 0.000000051 0.000000775 -0.000008008 -0.000000251 0.000006299 0.000004440 0.000003281 0.000002749 0.000004504 0.000005562 0.000000444 -0.000005030 0.000003789 0.000001784 0.000008069 0.000006758 -0.000001821 0.000006158 0.000004326 0.000000976 0.000004677 0.000002560 0.000015738 -0.000011549 -0.000004029 0.000007402 -0.000010780 -0.000011055 222.13929999999988 AuxInfo=1/0/N:17,16,9,8,13,10,11,12,15,14,7,6,4,5,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1/rA:32OO1NN2N2NNCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s8;s3;s10;s4s9s11;s11;s1s2s3;s5s6s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s16;s16;s6;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000217824 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.13929999999988 0 1 AuxInfo=1/0/N:17,16,9,8,13,10,11,12,15,14,7,6,4,5,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1/rA:32OO1NN2N2NNCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s8;s3;s10;s4s9s11;s11;s1s2s3;s5s6s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s16;s16;s6;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19662.inp" -scrdir="/scratch/" chk=000217824-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 000217824 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000047 0.029633 0.010839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.126235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.8254052923 200 468 200 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 32 32 32 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 0 222.13929999999988 AuxInfo=1/0/N:17,16,9,8,13,10,11,12,15,14,7,6,4,5,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1/rA:32OO1NN2N2NNCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s8;s3;s10;s4s9s11;s11;s1s2s3;s5s6s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s16;s16;s6;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356677 0.000000 2.301934 2.349330 0.000000 6.171282 6.209598 4.219255 0.000000 6.819531 7.236205 5.084408 1.365793 0.000000 7.443596 8.483450 6.204304 3.587032 2.320742 0.000000 7.569168 8.937080 6.675599 4.797179 3.635560 1.397710 0.000000 3.691009 2.851872 1.478986 3.730631 4.847412 6.404819 7.119611 0.000000 4.625617 3.979802 2.469987 2.458554 3.731987 5.624676 6.564382 1.541497 0.000000 2.691553 3.690520 1.473193 3.850553 4.347167 5.011090 5.315622 2.522984 3.016119 0.000000 4.085129 4.792305 2.491630 2.454096 2.824143 3.718133 4.309298 2.856236 2.563172 1.523213 0.000000 4.842723 4.907457 2.848229 1.372755 2.373678 4.112950 5.059009 2.510898 1.516192 2.580919 1.427676 0.000000 5.026501 6.089571 3.796622 2.819419 2.464022 2.476315 2.911732 4.235912 3.828064 2.536761 1.402547 2.424070 0.000000 1.412295 1.261666 1.380562 5.483512 6.359727 7.392532 7.757010 2.469946 3.553636 2.508716 3.741192 4.129642 4.958902 0.000000 6.328064 7.174324 4.902035 2.369944 1.384105 1.390240 2.436267 5.031948 4.242503 3.823975 2.414869 2.727759 1.420542 6.131239 0.000000 1.491019 2.757164 3.661137 7.555119 8.231510 8.827354 8.889376 4.915992 5.879716 4.180823 5.547420 6.240700 6.455068 2.449398 7.746973 0.000000 2.493261 3.321921 4.358813 7.790104 8.481597 9.160345 9.293756 5.513779 6.178574 4.911020 6.044237 6.579261 6.932710 3.205331 8.096520 1.531333 0.000000 4.274912 3.573335 2.121247 3.928617 4.941102 6.397999 7.078234 1.109170 2.186864 2.798390 3.073759 2.832844 4.311424 3.164595 5.081174 5.541797 6.343043 0.000000 3.886945 2.345338 2.093183 4.610068 5.815118 7.468327 8.200051 1.100906 2.200300 3.428358 3.911596 3.474404 5.305811 2.494430 6.086600 4.857239 5.384539 1.793472 0.000000 5.645058 4.733805 3.432796 2.576704 3.919361 6.022524 7.087567 2.194452 1.104267 3.993236 3.399511 2.147749 4.528329 4.482298 4.692295 6.867093 7.174425 2.494284 2.609437 0.000000 4.593654 3.840566 2.788571 2.941044 4.187788 6.084562 7.027976 2.173373 1.107203 3.474651 3.123769 2.161748 4.347759 3.555690 4.733652 5.688517 5.717477 3.091259 2.471339 1.779091 0.000000 2.257651 3.875413 2.099707 4.508297 4.852370 5.205703 5.320754 3.406307 3.814202 1.102309 2.168125 3.325306 2.819827 2.624818 4.160456 3.649478 4.267081 3.833919 4.172342 4.866847 4.020493 0.000000 3.096816 4.179307 2.131741 4.456070 4.819206 5.214186 5.352240 3.019852 3.751701 1.112019 2.154857 3.277814 2.828673 3.038322 4.154050 4.532545 5.520532 2.898324 3.911067 4.586270 4.393636 1.773860 0.000000 5.023057 6.448590 4.227340 3.911834 3.437573 2.733504 2.602083 4.924183 4.752796 2.792244 2.198553 3.442893 1.093883 5.234813 2.177422 6.387488 6.949256 4.951477 5.974888 5.517755 5.246403 2.790835 2.830830 0.000000 2.050174 3.752509 4.333209 8.148808 8.687674 9.012277 8.902550 5.685985 6.667539 4.554881 5.964134 6.846481 6.692975 3.283605 8.043180 1.102298 2.197774 6.194720 5.745652 7.680906 6.561313 3.892147 4.727343 6.443578 0.000000 2.118057 2.422586 3.900093 8.001658 8.794289 9.550712 9.678662 4.947731 6.084626 4.685789 6.088991 6.654973 7.117562 2.565609 8.402597 1.103990 2.186993 5.504444 4.683628 6.974237 5.934351 4.373424 4.941002 7.120066 1.809394 0.000000 8.319522 9.211958 6.955281 3.779654 2.414847 1.026139 2.131179 7.000650 6.060195 5.861001 4.470905 4.594660 3.364035 8.177245 2.056295 9.706399 9.974349 6.990854 8.036667 6.313080 6.490257 6.110532 6.109254 3.743209 9.944086 10.412973 0.000000 3.446155 4.117351 5.404496 8.890368 9.580282 10.213091 10.293575 6.528211 7.238221 5.974224 7.141040 7.681945 8.003377 4.178953 9.177860 2.171531 1.106188 7.336107 6.310727 8.209259 6.748913 5.308610 6.518412 7.968160 2.541356 2.548497 11.035305 0.000000 2.797468 2.844265 4.142704 7.413330 8.236446 9.179455 9.476094 5.072573 5.642607 4.940191 5.942579 6.239719 6.966866 3.007149 8.031188 2.178052 1.102873 6.000105 4.801541 6.568733 5.060098 4.470533 5.672027 7.153951 3.107975 2.508352 9.923679 1.789194 0.000000 2.733201 4.018351 4.522952 7.524419 8.076462 8.578993 8.649523 5.762352 6.222872 4.787425 5.776570 6.399250 6.496518 3.616044 7.613479 2.185729 1.104039 6.612760 5.811769 7.271587 5.732211 3.971805 5.469025 6.451838 2.552792 3.106435 9.388827 1.790525 1.797330 0.000000 8.154344 9.523060 7.225981 5.401789 4.236663 2.054903 1.023335 7.623377 7.161314 5.845470 4.906272 5.671036 3.532915 8.337330 3.100420 9.492459 10.016065 7.443201 8.720381 7.617693 7.733353 5.930873 5.702810 3.141940 9.451900 10.238847 2.592395 11.009875 10.232421 9.416619 0.000000 7.883548 9.379038 7.202693 5.403784 4.239893 2.054586 1.023292 7.753574 7.156549 5.842323 4.900987 5.667077 3.532718 8.188142 3.100946 9.117838 9.398658 7.820830 8.807227 7.741915 7.493082 5.674747 5.973862 3.144634 9.087501 9.983400 2.594204 10.357686 9.623151 8.656972 1.732165 0.000000 C10H15N5O2 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 0 222.13929999999988 AuxInfo=1/0/N:17,16,9,8,13,10,11,12,15,14,7,6,4,5,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1/rA:32OO1NN2N2NNCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3;s8;s3;s10;s4s9s11;s11;s1s2s3;s5s6s13;s1;s16;s8;s8;s9;s9;s10;s10;s13;s16;s16;s6;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8887794 0.2211811 0.1891724 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= 44953 LenC2= 7725 LenP2D= 25229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -812.910581969002 -812.835837407157 0.074744561845 -813.086865897170 -0.251028490013 -813.036740035227 0.050125861943 -813.154808879977 -0.118068844750 -813.192058533696 -0.037249653719 -813.192845236443 -0.000786702747 -813.193206846777 -0.000361610334 -813.193233817433 -0.000026970656 -813.193363090820 -0.000129273388 -813.193362793987 0.000000296834 -813.193363505278 -0.000000711291 -813.193363625486 -0.000000120207 -813.193363674487 -0.000000049001 -813.193363680165 -0.000000005678 -813.193363680319 -0.000000000153 -813.193363680365 -0.000000000046 -813.193363680341 0.000000000024 -813.193363680 18 8.094305059626e+02 -4.290095125589e+03 1.471645850653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 3.41D+02 9.91D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.39D+02 2.52D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 3.37D-01 7.28D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 1.52D-04 1.13D-03. 67 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.67D-08 1.25D-05. 8 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 1.75D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 6.78D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.930 12.861 155.044 -1.692 9.383 97.647 342.736 30.945 298.583 -12.224 37.937 164.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1845.600S 2017-11-30T02:39:49.000+01:00 -18.79391 -18.73698 -14.04974 -14.03632 -14.03315 -14.02302 -14.01710 -10.03646 -9.97782 -9.95141 -9.94956 -9.93859 -9.93796 -9.93524 -9.91992 -9.90267 -9.88882 -0.99868 -0.93635 -0.91683 -0.90909 -0.87001 -0.77996 -0.75846 -0.72125 -0.69585 -0.68023 -0.65627 -0.60653 -0.58119 -0.57524 -0.54617 -0.51464 -0.49475 -0.48483 -0.48237 -0.47619 -0.44810 -0.43651 -0.42050 -0.41596 -0.41054 -0.39706 -0.38375 -0.38051 -0.37368 -0.36713 -0.35452 -0.34592 -0.33571 -0.33157 -0.32565 -0.31856 -0.28979 -0.28601 -0.25636 -0.25287 -0.24295 -0.22512 -0.22147 -0.20748 -0.19259 -0.17701 -0.07690 -0.03475 -0.00106 0.04035 0.05039 0.07075 0.07156 0.08551 0.09117 0.10297 0.10618 0.11209 0.12005 0.12537 0.12812 0.13977 0.14089 0.15305 0.15727 0.16601 0.17074 0.17412 0.18117 0.18971 0.19712 0.19922 0.20182 0.20338 0.20581 0.21556 0.23230 0.24290 0.24484 0.25731 0.26206 0.27111 0.27980 0.28274 0.28545 0.29943 0.30124 0.31192 0.31942 0.32908 0.33645 0.34923 0.35963 0.36358 0.37320 0.37937 0.38870 0.39886 0.40457 0.40699 0.41682 0.43947 0.45013 0.46093 0.46827 0.47334 0.48132 0.49225 0.49983 0.50678 0.52258 0.54035 0.54242 0.55726 0.57045 0.57576 0.58857 0.60823 0.62465 0.65961 0.66802 0.69746 0.70189 0.71136 0.73327 0.75657 0.78059 0.78745 0.81997 0.83093 0.83826 0.85372 0.86317 0.86965 0.89997 0.90477 0.91918 0.92584 0.93037 0.95399 0.96207 0.98213 1.00378 1.03646 1.05046 1.06960 1.09023 1.09327 1.10058 1.11188 1.12838 1.15102 1.16160 1.16866 1.24989 1.26646 1.30409 1.32349 1.33987 1.38403 1.41619 1.46163 1.50734 1.52577 1.69124 1.74313 22.32741 22.38313 22.49278 22.52187 22.56648 22.60733 22.61832 22.63469 22.68852 22.74977 31.38831 31.45407 31.49977 31.50793 31.57408 41.52453 41.56346 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 O O N N N N N 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 -0.317672 -0.300170 -0.163964 -0.072642 -0.141123 -0.369220 -0.565064 -0.420181 -0.436612 -0.479751 0.349507 -0.087364 -0.424193 0.306462 0.195244 -0.246306 -0.664397 0.226839 0.271171 0.240730 0.244894 0.277172 0.238714 0.278481 0.215976 0.236555 0.312290 0.214407 0.252975 0.221007 0.302952 0.303283 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 N N N C C C C C C C C C C -0.317672 -0.300170 -0.163964 -0.072642 -0.141123 -0.056930 0.041171 0.077829 0.049012 0.036134 0.349507 -0.087364 -0.145712 0.306462 0.195244 0.206224 0.023993 0.00000 -7.83753336e-01 -2.26692351e+00 -6.52245698e-01 2.07930035e+02 1.28611188e+01 1.55043849e+02 -1.69199089e+00 9.38302334e+00 9.76468606e+01 -2.8803 -0.0009 -0.0006 -0.0005 5.8686 12.1801 24.7364 40.0911 64.7169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5784 40.0716 64.6749 80.4791 95.7181 107.6717 138.2376 153.9374 171.6877 184.8129 228.0385 284.3611 296.7701 312.7300 334.3673 353.4396 360.7623 394.5099 425.9049 431.7196 498.9853 508.1712 520.4772 580.5858 597.3677 607.7375 616.3438 659.4686 694.7780 723.4471 740.0901 759.2301 769.6868 809.4476 835.9441 899.2104 931.2919 937.3034 953.7342 981.2542 1015.2962 1044.6489 1072.6055 1095.5869 1108.2512 1117.6604 1152.9014 1169.4600 1181.2082 1205.9069 1216.6433 1221.7621 1231.6148 1235.3541 1267.0379 1282.6123 1310.9906 1323.7705 1348.0752 1358.5123 1367.2359 1387.9397 1400.6573 1423.4642 1453.9780 1456.8100 1462.5541 1469.1016 1477.2843 1484.7159 1489.3829 1529.0855 1591.7272 1644.6751 1671.1196 2937.6848 2975.0930 2990.0895 2994.9693 3028.0851 3066.9851 3067.1536 3084.5119 3090.1662 3099.1179 3115.7994 3154.9166 3450.4341 3466.9710 3580.1978 4.0359 4.0726 3.0123 3.7521 4.3919 5.3404 4.1035 4.1728 3.3363 2.1651 1.3596 4.0899 2.5581 3.3938 1.2205 4.4389 2.5547 3.9266 5.2829 4.3059 1.6754 3.3276 2.9231 5.5459 4.9069 1.0880 5.1512 4.0535 10.4791 5.4059 3.9300 3.0740 3.6937 1.3944 3.2367 1.4559 2.6939 3.6530 2.3560 1.7996 2.6372 2.8701 2.6403 2.1398 2.9267 6.0100 1.6695 2.8161 1.6026 1.9422 2.4909 1.4031 2.6142 1.1778 2.3543 1.1107 1.7543 1.5412 1.3485 1.8050 1.7487 1.2386 2.5277 3.1781 1.1170 1.1168 1.0501 1.1309 1.1011 1.0572 2.2618 4.0309 5.3164 9.1059 1.1837 1.0712 1.0700 1.0360 1.0633 1.0591 1.0941 1.0916 1.0981 1.1029 1.0948 1.1058 1.0924 1.0423 1.0739 1.1056 0.0014 0.0039 0.0074 0.0143 0.0237 0.0365 0.0462 0.0583 0.0579 0.0436 0.0417 0.1949 0.1327 0.1956 0.0804 0.3267 0.1959 0.3601 0.5646 0.4728 0.2458 0.5063 0.4665 1.1014 1.0317 0.2368 1.1529 1.0387 2.9803 1.6670 1.2683 1.0440 1.2893 0.5383 1.3326 0.6936 1.3766 1.8909 1.2626 1.0209 1.6017 1.8454 1.7897 1.5133 2.1179 4.4233 1.3074 2.2692 1.3174 1.6641 2.1723 1.2340 2.3364 1.0591 2.2268 1.0765 1.7765 1.5913 1.4438 1.9627 1.9260 1.4058 2.9218 3.7941 1.3913 1.3965 1.3234 1.4380 1.4158 1.3731 2.9560 5.5528 7.9360 14.5122 1.9477 5.4465 5.5801 5.4572 5.6194 5.7216 6.0638 6.0502 6.1553 6.2050 6.1955 6.3252 6.4061 7.3114 7.6055 8.3496 0.5363 2.2424 1.2107 11.3528 0.9916 1.3678 0.7145 2.9162 2.1960 3.7182 3.7777 2.2787 2.8871 13.3003 79.9249 10.2429 10.6190 9.1308 0.7884 0.6659 174.7519 37.1406 27.7349 39.2575 3.1771 71.7136 20.7882 4.1342 16.8751 4.0282 3.0715 9.2598 5.5567 2.4442 5.7147 15.2565 23.2241 19.8839 8.9360 24.6331 57.7400 51.5437 108.0803 37.0084 13.5287 70.4599 39.4461 49.6210 15.0494 80.1515 17.5035 169.6934 19.0248 0.7387 64.5601 3.6221 50.4311 12.1224 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