Gaussian 09 GINC-KIMIK2020 CBGUSER 000093718 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,6,7,5,8,9,10,11,4,3,1,2/E:(1,2)(6,7)(8,9)(12,13)/rA:35OONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-463.inp" -scrdir="/scratch/" chk=000093718.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 10 34 11 35 5 8 9 7 12 13 6 14 15 7 16 17 18 19 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 1.4215 0.9725 1.4216 0.9725 1.4579 1.4641 1.4641 1.4588 1.4637 1.4637 1.5302 1.094 1.0981 1.5297 1.0972 1.0955 1.098 1.0963 1.5203 1.0983 1.0933 1.5203 1.0984 1.0945 1.0917 1.0953 1.0948 1.0912 1.0962 1.0971 1.0942 1.0961 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 11 5 5 8 7 7 12 3 3 3 6 6 14 5 5 5 7 7 16 4 4 4 6 6 18 3 3 3 10 10 20 3 3 3 11 11 22 1 1 1 8 8 24 2 2 2 9 9 26 4 4 4 28 28 29 4 4 4 31 31 32 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 34 35 8 9 9 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 107.1341 107.6649 110.6253 110.6251 110.2738 110.5921 110.5909 110.3078 111.9755 111.671 111.2149 105.4919 108.9546 107.2582 112.9678 104.5534 112.4228 109.7597 111.6362 104.911 110.1838 111.4281 108.7969 110.0752 109.1813 107.0934 110.6749 112.0062 112.672 110.1543 104.6343 106.3731 110.6744 111.7234 112.2851 110.0245 105.4643 106.4067 108.7465 105.6025 108.5094 113.2432 111.3107 109.1763 108.7383 108.0966 105.1361 111.4704 114.3267 108.7227 112.5245 110.2915 111.9894 107.5519 109.3135 104.7958 112.1491 110.6077 110.6194 108.376 108.392 106.4954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 34 34 34 35 35 35 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 24 25 9 26 27 6 14 15 6 14 15 10 20 21 10 20 21 11 22 23 11 22 23 6 18 19 6 18 19 28 29 30 28 29 30 31 32 33 31 32 33 7 16 17 7 16 17 7 16 17 4 18 19 4 18 19 4 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 -178.8702 59.2957 -57.6492 60.7566 -178.0804 -62.0898 -179.997 -61.9444 57.8372 57.5062 175.5588 -64.6596 61.7672 -61.5805 178.5297 -175.5311 61.1211 -58.7686 -178.2324 58.7895 -60.6743 59.0658 -63.9123 176.6239 -61.7456 60.7435 178.5914 175.7606 -61.7503 56.0976 -51.4408 -171.5344 72.1741 71.2183 -48.8753 -165.1669 61.8799 -59.2315 -176.9803 -60.7799 178.1088 60.36 60.7631 -179.9369 -66.6886 -60.9098 58.3903 171.6385 -175.7889 -56.4889 56.7594 -179.3132 57.4048 -59.8836 64.4401 -58.8419 -176.1303 -51.4491 -174.7311 67.9805 179.2606 -63.6821 59.7723 -56.3285 60.7289 -175.8167 57.6368 174.6942 -61.8514 179.2553 60.1847 -63.6185 -56.7865 -175.8571 60.3397 57.5911 -61.4795 174.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6912 LenP2D= 22606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.71D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00264 0.00291 0.00415 0.00424 0.00470 0.00841 0.00846 0.00882 0.00914 0.01001 0.01351 0.02097 0.02458 0.03657 0.04169 0.04360 0.04547 0.04582 0.04852 0.05256 0.05538 0.05565 0.05636 0.05721 0.05738 0.05915 0.06159 0.07037 0.07059 0.07457 0.07512 0.08226 0.09173 0.09347 0.09538 0.09590 0.11329 0.11775 0.12022 0.12197 0.12792 0.12910 0.13072 0.13291 0.13600 0.15852 0.15993 0.15998 0.16004 0.16007 0.16031 0.16049 0.16541 0.17766 0.18167 0.20166 0.20399 0.21240 0.21533 0.22007 0.22111 0.22376 0.24789 0.27226 0.29466 0.29704 0.30898 0.30967 0.32935 0.33861 0.33885 0.33918 0.34012 0.34031 0.34081 0.34112 0.34143 0.34154 0.34171 0.34190 0.34213 0.34292 0.34354 0.34361 0.34504 0.34594 0.34676 0.35252 0.36484 0.36731 0.36903 0.37087 0.39002 0.40050 0.42207 0.43117 0.52559 0.52876 RFO step: Lambda=-7.08044501D-08. 1 2 3 0.00213984 0.00000372 0.00000000 0.00000334 0.00000205 0.00000205 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 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.78418 1.86977 2.78224 1.87266 2.80665 2.80031 2.79253 2.79927 2.78994 2.79062 2.92202 2.09312 2.11233 2.91194 2.09398 2.09168 2.12742 2.08994 2.90209 2.10538 2.08834 2.91649 2.11839 2.08683 2.09967 2.09732 2.08068 2.10010 2.11973 2.08778 2.08471 2.11870 2.08749 2.08843 1.91170 1.89970 1.99244 2.00050 1.99969 1.97779 1.95338 1.94896 1.97825 1.87932 1.94229 1.89517 1.90785 1.85618 1.95286 1.88248 1.93105 1.93857 1.89100 1.86623 1.98024 1.94549 1.88785 1.90299 1.87421 1.86832 1.94025 1.96163 1.91328 1.89698 1.88667 1.86198 1.94771 1.95454 1.90786 1.90695 1.88358 1.85981 1.85576 1.93754 1.94810 1.92247 1.90765 1.89222 1.95132 1.83239 1.93585 1.91807 1.93006 1.89294 1.97355 1.91122 1.92676 1.88496 1.88545 1.87908 1.98138 1.91360 1.91522 1.88451 1.88168 1.88478 -3.11332 1.07889 -1.03438 1.06668 -3.13756 -1.09642 -2.59129 -0.49472 1.53309 1.33597 -2.85064 -0.82283 1.51410 -0.61670 -2.68421 -2.41279 1.73959 -0.32792 -2.51809 1.62100 -0.43590 1.41247 -0.73163 -2.78852 -1.16949 0.98688 3.03632 2.89080 -1.23602 0.81343 -1.06288 3.11751 1.05162 1.16233 -0.94047 -3.00637 1.11896 -0.99019 -3.05755 -1.11932 3.05471 0.98735 1.11769 -3.02836 -0.99277 -0.96985 1.16729 -3.08031 -2.98797 -0.85083 1.18476 -2.99795 1.10580 -0.91277 1.18042 -0.99901 -3.01758 -0.86442 -3.04386 1.22076 -3.09574 -0.99499 1.08223 -0.92784 1.17291 -3.03306 1.08677 -3.09566 -1.01845 -3.11909 1.13657 -0.95275 -0.94805 -2.97557 1.21829 1.06757 -0.95995 -3.04927 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00010 0.00001 0.00004 0.00000 0.00000 0.00003 0.00021 0.00000 -0.00001 0.00002 0.00008 0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00009 0.00004 0.00006 0.00010 -0.00005 0.00004 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00004 0.00003 0.00003 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-0.00129 -0.00119 -0.00114 -0.00123 -0.00113 -0.00108 -0.00214 -0.00220 -0.00209 -0.00196 -0.00202 -0.00190 -0.00198 -0.00205 -0.00193 0.00130 0.00137 0.00150 0.00108 0.00115 0.00129 0.00115 0.00122 0.00135 -0.00011 -0.00002 -0.00010 -0.00001 0.00010 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00006 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00004 -0.00005 -0.00012 0.00003 -0.00006 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00022 -0.00001 0.00002 -0.00026 -0.00013 -0.00002 -0.00007 -0.00012 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00007 0.00006 -0.00005 -0.00013 0.00008 -0.00002 0.00007 0.00007 0.00004 -0.00025 0.00006 0.00006 0.00001 0.00013 0.00000 0.00000 0.00003 -0.00010 -0.00007 -0.00008 -0.00003 -0.00012 0.00010 0.00009 0.00004 -0.00002 -0.00020 -0.00003 0.00003 0.00020 0.00002 0.00008 0.00000 -0.00006 0.00009 -0.00012 0.00003 -0.00003 -0.00006 0.00003 0.00000 0.00001 0.00005 -0.00006 -0.00004 0.00000 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0.00002 -0.00005 -0.00014 -0.00027 0.00010 0.00011 0.00004 0.00008 -0.00004 -0.00006 0.00027 -0.00029 0.00004 0.00001 0.00003 0.00000 0.00004 -0.00011 0.00001 0.00008 -0.00001 0.00025 -0.00001 -0.00003 0.00019 -0.00041 -0.00002 -0.00023 -0.00002 -0.00013 -0.00007 0.00047 0.00001 -0.00032 -0.00030 0.00020 0.00046 -0.00008 0.00005 0.00005 -0.00017 0.00024 0.00033 -0.00034 -0.00009 -0.00002 -0.00005 0.00011 -0.00003 0.00004 -0.00005 -0.00006 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00297 0.00278 0.00278 0.00110 0.00142 0.00133 -0.00045 -0.00050 -0.00043 0.00104 0.00099 0.00106 -0.00253 -0.00295 -0.00290 -0.00399 -0.00441 -0.00436 -0.00094 -0.00066 -0.00058 0.00041 0.00068 0.00076 -0.00020 -0.00016 -0.00022 0.00002 0.00005 0.00000 -0.00007 0.00002 0.00005 -0.00024 -0.00015 -0.00012 0.00022 0.00025 0.00022 0.00035 0.00038 0.00035 0.00025 0.00044 0.00048 0.00028 0.00047 0.00050 0.00026 0.00045 0.00048 -0.00054 -0.00060 -0.00063 -0.00087 -0.00093 -0.00096 -0.00094 -0.00099 -0.00102 -0.00187 -0.00216 -0.00188 -0.00158 -0.00187 -0.00158 -0.00172 -0.00202 -0.00173 0.00194 0.00191 0.00203 0.00170 0.00168 0.00180 0.00193 0.00190 0.00202 2.78417 1.86976 2.78218 1.87266 2.80676 2.80037 2.79274 2.79927 2.78992 2.79062 2.92203 2.09307 2.11230 2.91196 2.09395 2.09167 2.12744 2.08993 2.90204 2.10546 2.08835 2.91647 2.11837 2.08681 2.09963 2.09731 2.08067 2.10011 2.11974 2.08779 2.08470 2.11871 2.08749 2.08844 1.91162 1.89974 1.99226 2.00005 1.99917 1.97782 1.95332 1.94882 1.97797 1.87942 1.94240 1.89521 1.90792 1.85614 1.95280 1.88275 1.93076 1.93860 1.89101 1.86626 1.98025 1.94553 1.88774 1.90299 1.87429 1.86831 1.94050 1.96162 1.91326 1.89717 1.88626 1.86195 1.94748 1.95452 1.90774 1.90687 1.88405 1.85982 1.85545 1.93724 1.94830 1.92292 1.90757 1.89228 1.95137 1.83222 1.93609 1.91840 1.92972 1.89285 1.97353 1.91117 1.92687 1.88493 1.88548 1.87902 1.98132 1.91363 1.91524 1.88450 1.88169 1.88478 -3.11035 1.08167 -1.03159 1.06778 -3.13614 -1.09508 -2.59174 -0.49522 1.53266 1.33701 -2.84965 -0.82177 1.51158 -0.61965 -2.68711 -2.41678 1.73518 -0.33228 -2.51903 1.62034 -0.43648 1.41288 -0.73094 -2.78776 -1.16969 0.98672 3.03611 2.89082 -1.23596 0.81342 -1.06294 3.11753 1.05166 1.16209 -0.94062 -3.00649 1.11918 -0.98993 -3.05733 -1.11898 3.05509 0.98770 1.11794 -3.02791 -0.99229 -0.96957 1.16776 -3.07981 -2.98771 -0.85038 1.18525 -2.99849 1.10521 -0.91340 1.17955 -0.99994 -3.01854 -0.86536 -3.04485 1.21973 -3.09761 -0.99715 1.08035 -0.92942 1.17103 -3.03464 1.08505 -3.09768 -1.02018 -3.11715 1.13848 -0.95072 -0.94635 -2.97390 1.22009 1.06950 -0.95805 -3.04725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.009116 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.027386e-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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 10 34 11 35 5 8 9 7 12 13 6 14 15 7 16 17 18 19 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 1.4733 0.9894 1.4723 0.991 1.4852 1.4819 1.4777 1.4813 1.4764 1.4767 1.5463 1.1076 1.1178 1.5409 1.1081 1.1069 1.1258 1.1059 1.5357 1.1141 1.1051 1.5433 1.121 1.1043 1.1111 1.1099 1.101 1.1113 1.1217 1.1048 1.1032 1.1212 1.1047 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 11 5 5 8 7 7 12 3 3 3 6 6 14 5 5 5 7 7 16 4 4 4 6 6 18 3 3 3 10 10 20 3 3 3 11 11 22 1 1 1 8 8 24 2 2 2 9 9 26 4 4 4 28 28 29 4 4 4 31 31 32 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 34 35 8 9 9 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.5325 108.8449 114.1582 114.6201 114.574 113.3192 111.9204 111.6673 113.3451 107.6773 111.2848 108.585 109.3116 106.3513 111.8908 107.8582 110.6411 111.0718 108.3462 106.9269 113.4596 111.4684 108.1658 109.0332 107.3845 107.0471 111.1679 112.3929 109.6229 108.6891 108.0985 106.6833 111.5957 111.9869 109.3126 109.2599 107.9214 106.5592 106.3275 111.0128 111.6177 110.1494 109.3003 108.4164 111.8022 104.9883 110.9162 109.8974 110.5845 108.4575 113.0761 109.5048 110.3951 108.0004 108.0281 107.6632 113.5245 109.6413 109.7337 107.9744 107.812 107.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 34 34 34 35 35 35 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 24 25 9 26 27 6 14 15 6 14 15 10 20 21 10 20 21 11 22 23 11 22 23 6 18 19 6 18 19 28 29 30 28 29 30 31 32 33 31 32 33 7 16 17 7 16 17 7 16 17 4 18 19 4 18 19 4 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 -178.3798 61.8158 -59.2654 61.1161 -179.769 -62.82 -148.47 -28.3452 87.8397 76.5455 -163.3297 -47.1448 86.7517 -35.3343 -153.794 -138.2428 99.6713 -18.7884 -144.276 92.8764 -24.9752 80.9286 -41.919 -159.7706 -67.0067 56.544 173.9686 165.6308 -70.8185 46.6061 -60.8983 178.6202 60.2532 66.5965 -53.8851 -172.2521 64.1118 -56.7335 -175.1848 -64.1325 175.0223 56.571 64.0389 -173.512 -56.8814 -55.5683 66.8807 -176.4886 -171.1979 -48.7489 67.8818 -171.7698 63.3578 -52.2978 67.6333 -57.2391 -172.8947 -49.5279 -174.4002 69.9442 -177.3728 -57.0088 62.0071 -53.1614 67.2026 -173.7815 62.2674 -177.3685 -58.3526 -178.7107 65.1208 -54.5884 -54.3193 -170.4879 69.8029 61.1673 -55.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,8,9,10,11,4,3,1,2/E:(1,2)(6,7)(8,9)(12,13)/rA:35OONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.325840 0.000000 3.687331 3.687349 0.000000 7.535507 6.145221 4.343552 0.000000 4.183691 4.794120 1.457888 3.825645 0.000000 5.651241 5.055563 2.477204 2.451161 1.530193 0.000000 6.078389 5.436755 3.015718 1.458849 2.551131 1.529704 0.000000 2.391921 4.160811 1.464089 5.749066 2.402656 3.776678 4.360731 0.000000 4.792958 2.391846 1.464130 4.547201 2.402686 2.878452 3.530275 2.402663 0.000000 1.421514 5.593875 2.454953 6.114924 2.893283 4.295953 4.657458 1.520344 3.754464 0.000000 5.020313 1.421622 2.454940 5.555510 3.753258 4.269955 4.586261 2.862176 1.520297 4.225489 0.000000 8.143441 7.300232 5.193660 1.463667 4.298674 2.886767 2.402617 6.520448 5.509928 6.745570 6.707890 0.000000 8.220076 6.820497 5.232039 1.463725 4.951823 3.757647 2.402646 6.580794 5.485082 6.816308 6.222994 2.402480 0.000000 3.861022 5.733405 2.121338 4.072582 1.093958 2.105344 2.739400 2.693270 3.367793 2.557382 4.569476 4.382510 5.061863 0.000000 4.328146 5.005587 2.118933 4.601255 1.098096 2.153809 3.485550 2.655878 2.710441 3.266186 4.116805 4.876489 5.853361 1.765033 0.000000 6.125189 6.051559 3.369976 2.738673 2.095044 1.097234 2.163054 4.496369 3.851487 4.821168 5.300817 2.574316 4.107755 2.338307 2.380209 0.000000 6.282974 4.528628 2.826290 2.666988 2.195568 1.095522 2.185397 4.167220 2.640781 4.987306 4.033266 3.180368 4.028398 3.044372 2.502595 1.738593 0.000000 5.804302 6.242684 3.353473 2.122342 2.784181 2.167663 1.098029 4.479606 4.221022 4.405066 5.228070 2.681939 2.689985 2.521088 3.764024 2.493022 3.087198 0.000000 5.843788 4.700367 2.678996 2.088270 2.788980 2.154985 1.096331 4.022622 3.061226 4.456721 3.822591 3.348446 2.604344 3.111191 3.797607 3.063272 2.565200 1.765015 0.000000 2.623908 4.346415 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7.158571 4.493079 7.102015 5.167175 6.182261 5.799859 3.284544 5.628708 2.030877 5.826233 8.089732 7.164312 4.575550 5.884799 6.887341 6.880314 5.387681 5.180341 3.508832 3.541308 5.864971 6.551096 2.425479 2.418298 6.067703 5.092090 7.904076 9.039580 8.372045 6.886136 6.706720 8.245714 0.000000 6.448881 0.990971 4.042687 7.117942 5.178877 5.730418 6.367197 4.531259 2.688985 5.655730 2.022927 8.262760 7.761213 6.063733 5.215851 6.626786 5.148205 7.180556 5.719637 5.164376 3.886816 2.477087 3.052909 6.402175 5.422810 2.884489 2.420761 8.990584 8.886041 8.040596 8.511883 7.110094 8.404669 7.238962 0.000000 0.7118687 0.3820053 0.3022233 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 6943 LenP2D= 22612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.64D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -614.901332211758 -614.980825401278 -0.079493189520 -615.194052962843 -0.213227561565 -615.200344233058 -0.006291270215 -615.204055937177 -0.003711704118 -615.204099463555 -0.000043526378 -615.204107483153 -0.000008019599 -615.204162915491 -0.000055432337 -615.204163128225 -0.000000212735 -615.204163157641 -0.000000029415 -615.204163188324 -0.000000030683 -615.204163189095 -0.000000000771 -615.204163189169 -0.000000000074 -615.204163189157 0.000000000013 -615.204163189 14 6.132080993978e+02 -3.188550669109e+03 1.083688465802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68013943e-01 -1.37216831e+00 3.51430819e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036552629 0.006637416 0.002900080 -0.012858973 0.036284534 -0.006664424 0.001533226 0.002624021 -0.005700762 -0.007621835 0.004525307 0.000689669 -0.019268664 0.001095246 -0.002073266 0.002510032 -0.011155009 0.006300451 0.008306093 0.016695976 0.009495952 0.004381848 -0.013504113 -0.013053586 0.000087684 0.000008252 -0.018257686 -0.011129387 -0.005244296 0.002257722 0.007339776 -0.005638903 -0.001720126 -0.012134286 0.009556545 0.007508846 -0.002627756 0.010320616 -0.000789937 0.004039956 -0.005448756 -0.004134863 0.006099063 -0.000701766 0.013937652 -0.004741223 -0.003966649 0.003655669 -0.001509507 0.006382898 -0.001733463 0.001948202 -0.015395832 -0.004653996 0.003487880 0.002798359 -0.003768864 0.005267548 -0.002094107 0.013047978 -0.000080570 0.005961603 -0.003696594 0.007375063 0.001876077 0.015277506 -0.006007757 -0.001916899 -0.001042437 -0.014488011 -0.001675969 0.006647662 -0.011992782 0.005685171 -0.006727580 -0.003201925 0.000205874 -0.002877822 0.008792608 -0.012712699 -0.003526135 0.001103235 -0.015202193 -0.002185285 -0.005329790 0.002107910 -0.003030237 0.004673666 -0.000646075 0.004437218 -0.001947301 -0.012730827 -0.008478835 0.005072420 0.002700797 -0.003039395 -0.005863167 0.001097610 0.001683805 0.007080062 -0.013726091 -0.004999080 0.005151945 0.005195971 0.014314164 0.036552629 0.009030651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.228989559217 -615.229035647032 -0.000046087815 -615.229034488040 0.000001158992 -615.229024285179 0.000010202861 -615.229024406654 -0.000000121475 -615.229024429039 -0.000000022385 -615.229024444558 -0.000000015520 -615.229024445584 -0.000000001025 -615.229024445640 -0.000000000056 -615.229024445635 0.000000000005 -615.229024446 10 6.121500893110e+02 -3.162935677742e+03 1.071648393095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 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 -18.759507 -18.755013 -13.990582 -13.982134 -9.941420 -9.936105 -9.921421 -9.920437 -9.919317 -9.907661 -9.904325 -9.904024 -9.888005 -0.924294 -0.920338 -0.838446 -0.827069 -0.701100 -0.683600 -0.646311 -0.629675 -0.604755 -0.562004 -0.553010 -0.519787 -0.499667 -0.463705 -0.449857 -0.427176 -0.425100 -0.419542 -0.407129 -0.399839 -0.393527 -0.386790 -0.362344 -0.357706 -0.353827 -0.343038 -0.338162 -0.329083 -0.316774 -0.314220 -0.310121 -0.296979 -0.290374 -0.285313 -0.278974 -0.268875 -0.218671 -0.215965 -0.162713 -0.153676 0.030468 0.039868 0.073051 0.078123 0.086816 0.091807 0.104151 0.106104 0.112308 0.115372 0.123184 0.127813 0.130938 0.134563 0.146401 0.147624 0.158074 0.163306 0.170403 0.177254 0.180882 0.184242 0.185968 0.190178 0.196308 0.201989 0.211900 0.215038 0.225654 0.228458 0.235216 0.238737 0.245207 0.252131 0.258482 0.276365 0.287093 0.300398 0.308804 0.317474 0.320847 0.330835 0.342962 0.349500 0.361733 0.370689 0.375897 0.382500 0.392620 0.406859 0.415778 0.423258 0.439376 0.448443 0.464422 0.467499 0.481603 0.499727 0.523635 0.529169 0.559553 0.632024 0.645961 0.651286 0.697348 0.718939 0.762911 0.778597 0.782624 0.802495 0.829280 0.850628 0.873131 0.885229 0.891700 0.898564 0.907728 0.912203 0.931562 0.939262 0.965688 0.992523 1.003324 1.009580 1.014997 1.041746 1.048917 1.067247 1.079510 1.093980 1.098101 1.105836 1.135052 1.144578 1.166169 1.177718 1.185399 1.192528 1.240781 1.266713 1.300347 1.361923 1.374322 1.400699 1.512620 1.527748 1.643637 1.653061 22.478951 22.505544 22.509860 22.564367 22.600305 22.602343 22.631750 22.643242 22.678893 31.536675 31.540500 41.476122 41.484581 29.119280 29.119239 22.049758 22.050083 15.959876 15.959596 15.958782 15.958001 15.957764 15.958634 15.957773 15.957753 15.956999 2.545709 2.540195 1.742932 1.756742 1.434429 1.563808 1.595673 1.417901 1.576384 1.557877 1.495998 1.397828 1.328412 1.408004 1.365005 1.224382 1.153948 1.194423 1.200654 1.178985 1.278163 1.134631 1.296518 1.199651 1.284054 1.359923 1.053509 1.300984 1.152844 1.307469 1.338979 1.424302 1.328568 1.263310 2.032856 1.903709 2.159531 2.216804 1.745890 1.650525 1.525210 1.415092 1.112786 1.284974 1.170742 1.252243 1.251908 1.170089 1.336231 1.149207 1.228252 1.211744 1.500118 1.600398 1.204808 1.483713 1.296866 1.276297 1.402472 1.350089 1.255822 1.682389 1.263068 1.237483 1.227824 1.316148 1.448029 1.532986 1.571576 1.472776 1.269075 1.292605 1.609264 1.246495 1.512717 1.258590 1.474337 1.437681 1.350675 1.721657 1.278531 1.308985 1.668430 1.930320 1.870461 1.699656 2.390763 2.229027 2.160476 2.126847 2.475842 2.256536 2.250979 2.189659 1.815687 2.020808 2.205480 2.116805 1.840238 2.243698 1.851878 2.312755 2.322257 2.459497 2.376255 2.462030 2.498573 2.556633 2.541651 2.493431 2.670146 3.055061 2.809730 2.974774 2.682204 2.981431 3.004889 2.864885 2.912325 2.991028 2.964567 2.725269 2.842244 2.625703 2.628878 2.587669 2.552123 2.663755 2.634208 2.536302 2.640695 2.716147 2.589975 2.615933 2.747439 2.711694 2.601044 2.650354 2.661261 2.913267 2.744606 2.982776 3.001898 3.242499 4.015195 3.708053 4.573282 4.631390 57.405392 57.402097 57.404689 57.395127 57.396944 57.386942 57.387891 57.395451 57.378679 80.072646 80.071691 105.852591 105.851531 6.121500893110D+02 PT2650.700S 2017-06-30T01:53:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.443387 -0.422465 -0.070216 -0.039985 -0.386635 -0.491677 -0.364185 -0.330113 -0.385184 -0.384468 -0.378891 -0.657828 -0.638078 0.206050 0.197303 0.224200 0.242566 0.170964 0.255183 0.192824 0.233720 0.172421 0.262206 0.206636 0.206743 0.237842 0.203480 0.190496 0.221995 0.241781 0.187684 0.231758 0.226633 0.347678 0.332950 0.00000 -9.93610 -9.92142 -9.92044 -9.91932 -9.90766 -9.90432 -9.90402 -9.88800 -0.92429 -0.92034 -0.83845 -0.82707 -0.70110 -0.68360 -0.64631 -0.62967 -0.60475 -0.56200 -0.55301 -0.51979 -0.49967 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85950 0.94441 0.91803 1.10093 1.16765 1.16495 0.40432 0.37644 0.38748 1.13238 0.85948 0.94837 0.90788 1.12075 1.04481 1.26451 0.33189 0.35649 0.47122 1.15930 0.83105 0.81800 0.74837 0.98910 0.89463 1.14873 0.14792 0.04095 0.34626 1.15940 0.83093 0.83259 0.73444 0.89336 1.21320 0.90135 0.05833 0.40746 0.04985 1.17436 0.81420 0.73100 0.64754 0.85022 0.89838 0.87069 0.07191 0.16885 0.15674 1.17430 0.81416 0.72591 0.62095 0.86054 0.91805 0.88117 0.09515 0.20122 0.10951 1.17436 0.81420 0.73254 0.61338 0.81543 0.89955 0.90589 0.04872 0.19963 0.12063 1.17433 0.81420 0.73642 0.61807 0.83465 0.89622 0.90311 0.11149 0.12919 0.14237 1.17436 0.81421 0.73680 0.61979 0.94018 0.79699 0.89215 0.21446 0.05739 0.13159 1.17447 0.81420 0.75004 0.59814 0.77733 0.86825 0.92204 0.09139 0.14674 0.17407 1.17446 0.81419 0.74854 0.59571 0.95597 0.71272 0.90214 0.24832 0.05228 0.11588 1.17430 0.81434 0.73355 0.69207 0.86714 0.90693 0.90046 0.15668 0.20036 0.17970 1.17431 0.81432 0.73466 0.68029 0.94015 0.92937 0.80084 0.23090 0.21478 0.09573 0.51647 0.28373 0.51396 0.28018 0.51475 0.28136 0.51161 0.27266 0.51005 0.33485 0.51288 0.25040 0.51232 0.26678 0.51579 0.26485 0.51247 0.30297 0.51540 0.25169 0.51646 0.29323 0.51421 0.28582 0.51585 0.25246 0.51613 0.29566 0.50815 0.31008 0.51336 0.26710 0.51553 0.25215 0.50886 0.30880 0.51379 0.26003 0.51340 0.26615 0.48992 0.16385 0.49117 0.17867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.456074 -0.437783 -0.124307 -0.080910 -0.383885 -0.400960 -0.324333 -0.360062 -0.377917 -0.316668 -0.320205 -0.625511 -0.615347 0.199800 0.205859 0.203886 0.215724 0.155098 0.236712 0.220899 0.219355 0.184557 0.232912 0.190307 0.199965 0.231689 0.188211 0.181773 0.219542 0.232324 0.182340 0.226179 0.220446 0.346228 0.330156 0.00000 -6.60038060e-02 -1.03942982e+00 4.34871060e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1678 -2.6420 0.1105 2.6496 -83.1605 -91.0711 -76.1489 6.9482 0.6570 6.7462 0.2997 -7.6109 7.3112 6.9482 0.6570 6.7462 -12.8332 -55.6007 -15.1245 13.9089 32.6106 -1.0587 14.1851 -8.2258 -4.4343 20.6390 -3076.2098 -1555.5201 -621.8210 27.4449 22.2048 -177.1929 37.1510 -48.3393 -47.4337 -708.8648 -575.8242 -292.5704 22.7895 -15.7756 -89.5690 0 -615.2290244 7.07E-9 1.619E-5 0.2227835,-5.6585114,5.4357279,5.1657848,0.4884712,5.0156435 C01 [X(C9H22N2O2)] -0.0660038 -1.0394298 0.0434871 @ -0.000017452 -0.000026654 0.000059551 -0.000014533 -0.000024668 -0.000009975 -0.000007948 -0.000000416 -0.000080139 0.000007521 0.000007300 -0.000008943 -0.000019953 0.000001036 0.000027858 -0.000015194 -0.000008608 0.000009003 0.000004486 -0.000002115 0.000000592 0.000000953 0.000007611 0.000006020 0.000016674 0.000054496 0.000040107 -0.000001859 0.000013804 0.000007648 -0.000001721 0.000006976 0.000005792 -0.000001742 0.000007178 -0.000002396 0.000004327 -0.000004464 -0.000011885 0.000003236 0.000019178 0.000016771 -0.000010474 0.000003514 0.000001640 -0.000003613 0.000015815 -0.000011263 0.000013874 0.000005376 -0.000009051 0.000002398 -0.000001303 0.000001423 -0.000008930 -0.000003780 -0.000007341 0.000003058 0.000008109 0.000024753 -0.000000780 -0.000006725 -0.000006626 -0.000010843 0.000010441 -0.000010253 -0.000001642 -0.000021201 0.000005284 0.000019645 -0.000016926 0.000015967 -0.000003351 -0.000021110 0.000007781 0.000013539 0.000011440 -0.000018752 0.000003094 -0.000025368 0.000007558 -0.000000993 0.000001436 -0.000004639 0.000006109 -0.000000398 -0.000013495 -0.000007031 0.000002003 -0.000015153 0.000005038 -0.000008823 0.000000895 0.000005357 -0.000015819 -0.000002910 0.000006707 -0.000010911 -0.000010199 0.000006433 0.000021287 0.000005427 0.000005615 0.000002290 -0.000021047 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,8,9,10,11,4,3,1,2/E:(1,2)(6,7)(8,9)(12,13)/rA:35OONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000093718 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,6,7,5,8,9,10,11,4,3,1,2/E:(1,2)(6,7)(8,9)(12,13)/rA:35OONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1312.inp" -scrdir="/scratch/" chk=000093718-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 000093718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000052 0.091888 0.022432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.208799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.9081710591 174 400 174 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,8,9,10,11,4,3,1,2/E:(1,2)(6,7)(8,9)(12,13)/rA:35OONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.438366 0.000000 3.739999 3.801361 0.000000 6.860340 6.360233 4.391379 0.000000 4.480600 4.920946 1.485216 3.884967 0.000000 5.641593 5.244618 2.533161 2.527087 1.546268 0.000000 5.482400 5.738033 3.088254 1.481311 2.557760 1.540932 0.000000 2.408586 4.504217 1.481863 5.539006 2.490631 3.798653 4.135078 0.000000 4.818317 2.497481 1.477745 5.010064 2.493648 3.208776 3.982937 2.490180 0.000000 1.473323 5.478400 2.489558 5.434049 3.264881 4.272622 4.063620 1.535722 3.708904 0.000000 5.138357 1.472300 2.498888 5.327400 3.758704 4.178450 4.519848 3.217454 1.543339 4.067252 0.000000 7.852308 7.553123 5.394842 1.476371 4.534973 3.084975 2.470908 6.538846 6.044555 6.481977 6.580279 0.000000 7.102450 6.931240 5.204981 1.476730 4.978768 3.824714 2.451178 6.164940 5.869246 5.742480 5.868114 2.443427 0.000000 3.979021 5.840683 2.105181 4.175935 1.107632 2.170139 2.751140 2.515054 3.402150 2.906912 4.574484 4.709282 5.140822 0.000000 5.103640 5.113890 2.158849 4.704772 1.117795 2.187144 3.512928 3.007324 2.696162 4.069182 4.179218 5.157543 5.926215 1.781414 0.000000 6.361552 6.191748 3.457399 2.870954 2.160940 1.108085 2.197756 4.607309 4.115405 5.079907 5.210676 2.863038 4.277561 2.521623 2.417919 0.000000 6.287768 4.594153 2.786491 2.691217 2.196079 1.106868 2.161790 4.231327 2.926327 4.887349 3.756170 3.342658 3.996687 3.096396 2.584775 1.779665 0.000000 5.184004 6.622946 3.513304 2.163869 2.827522 2.184791 1.125780 4.241226 4.676367 3.898403 5.309856 2.740237 2.829744 2.557813 3.786999 2.516062 3.090874 0.000000 4.878509 5.058654 2.654562 2.106873 2.704155 2.148478 1.105948 3.604952 3.518483 3.423448 3.759159 3.403913 2.579736 2.966428 3.764292 3.082329 2.526765 1.794575 0.000000 2.577878 5.277638 2.166811 6.140417 2.634534 4.134574 4.684847 1.114119 3.112385 2.167074 4.117417 6.957000 6.893753 2.429581 2.828903 4.729516 4.676898 4.639769 4.369849 0.000000 2.641796 4.006802 2.125341 6.310871 3.392162 4.641197 4.989407 1.105100 2.515870 2.152700 2.889552 7.409420 6.862160 3.584134 3.769465 5.513607 4.878477 5.216770 4.321279 1.780288 0.000000 4.958277 2.711505 2.163512 6.060349 3.061953 4.044133 4.972449 2.670327 1.121002 4.114180 2.186298 7.010178 6.965763 3.870446 2.917501 4.811512 3.809511 5.567349 4.562974 3.000118 2.438466 0.000000 5.766369 2.737161 2.117216 4.640379 2.533381 2.817004 3.823478 3.403772 1.104302 4.563284 2.156445 5.535327 5.669174 3.610057 2.557240 3.606261 2.230812 4.655868 3.590544 3.898432 3.588260 1.783750 0.000000 2.139906 6.141258 2.729076 4.855568 2.996634 3.826202 3.470704 2.183697 4.149425 1.111095 4.689672 5.753274 5.188508 2.360012 3.891274 4.492774 4.632591 3.053041 3.054312 2.554697 3.081569 4.671725 4.808348 0.000000 2.146459 5.114355 2.755024 5.220738 3.752116 4.478487 4.017574 2.171844 3.759486 1.109852 3.699368 6.435313 5.308154 3.603865 4.666041 5.414380 4.942250 4.014430 3.145006 3.084564 2.467755 4.332063 4.615535 1.801517 0.000000 5.506258 2.053888 2.797156 4.554389 3.874453 3.905515 3.969172 3.726411 2.179647 4.277331 1.101046 5.883478 4.961958 4.681502 4.476750 4.973585 3.415517 4.857688 3.154423 4.707661 3.620795 3.096309 2.454795 4.732773 3.732619 0.000000 4.445181 2.137981 2.730192 5.891637 4.176300 4.807890 4.964758 2.922747 2.196132 3.573817 1.111325 7.206823 6.262190 4.787790 4.683404 5.866546 4.586333 5.595311 4.071552 3.896611 2.339021 2.598023 3.087697 4.391208 3.107302 1.795034 0.000000 7.757567 8.323558 5.754719 2.176259 4.801252 3.543024 2.794985 6.719591 6.618915 6.487568 7.231155 1.121711 2.807334 4.714116 5.455291 3.199361 4.079354 2.589764 3.762356 7.045381 7.675318 7.546342 6.227074 5.618613 6.530792 6.588526 7.745325 0.000000 8.835225 8.113508 6.330173 2.118836 5.554604 4.057071 3.417634 7.521277 6.852750 7.446430 7.249849 1.104804 2.645298 5.793042 6.152242 3.853243 4.114118 3.757725 4.215879 7.996581 8.340433 7.848488 6.275567 6.751329 7.301317 6.456516 7.919706 1.801321 0.000000 8.019824 7.404238 5.256489 2.128817 4.218559 2.753611 2.740917 6.477667 5.794267 6.656227 6.523378 1.103182 3.399121 4.497742 4.623272 2.234532 2.928008 3.095211 3.759589 6.779420 7.351491 6.665284 5.153713 5.963672 6.736552 5.948103 7.247276 1.800330 1.782478 0.000000 6.953443 7.729869 5.593517 2.181613 5.296576 4.290373 2.801485 6.355969 6.474251 5.705857 6.549375 2.793952 1.121167 5.222025 6.288902 4.644312 4.704747 2.722246 2.982306 7.015121 7.129853 7.534015 6.386212 5.013356 5.333131 5.716373 6.810918 2.695738 3.080640 3.826989 0.000000 6.652247 6.253988 4.878684 2.120763 4.975951 4.027972 2.677192 5.766580 5.448933 5.305259 5.197588 3.396496 1.104653 5.211322 5.979402 4.718734 4.094543 3.190956 2.326197 6.623690 6.327341 6.558606 5.382405 4.936238 4.694233 4.238754 5.498108 3.823129 3.642731 4.226545 1.800460 0.000000 8.192301 7.522834 6.161174 2.122307 5.907491 4.625075 3.404909 7.198221 6.682393 6.826402 6.601800 2.669835 1.105152 6.141178 6.786316 4.969245 4.633898 3.834149 3.595124 7.937112 7.857875 7.789837 6.369253 6.292688 6.350921 5.625049 7.070795 3.142973 2.391192 3.648328 1.799005 1.787653 0.000000 0.989442 7.158572 4.493079 7.102015 5.167175 6.182262 5.799859 3.284544 5.628709 2.030877 5.826233 8.089733 7.164312 4.575550 5.884800 6.887342 6.880314 5.387681 5.180342 3.508832 3.541308 5.864972 6.551097 2.425479 2.418298 6.067704 5.092090 7.904076 9.039581 8.372045 6.886136 6.706721 8.245714 0.000000 6.448881 0.990972 4.042687 7.117942 5.178876 5.730418 6.367198 4.531259 2.688984 5.655730 2.022927 8.262760 7.761214 6.063732 5.215850 6.626786 5.148205 7.180556 5.719637 5.164376 3.886817 2.477088 3.052910 6.402174 5.422809 2.884489 2.420761 8.990584 8.886041 8.040595 8.511884 7.110094 8.404670 7.238962 0.000000 C9H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,8,9,10,11,4,3,1,2/E:(1,2)(6,7)(8,9)(12,13)/rA:35OONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7118687 0.3820053 0.3022233 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= 7503 NPrTT= 36924 LenC2= 6943 LenP2D= 22612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.64D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -614.945549467427 -615.013879705493 -0.068330238066 -615.216570281719 -0.202690576227 -615.224451733615 -0.007881451895 -615.228991742914 -0.004540009299 -615.229071838657 -0.000080095744 -615.229078995101 -0.000007156444 -615.229083650014 -0.000004654913 -615.229083824904 -0.000000174890 -615.229083850958 -0.000000026054 -615.229083883670 -0.000000032711 -615.229083885577 -0.000000001907 -615.229083885645 -0.000000000068 -615.229083885640 0.000000000005 -615.229083886 14 6.121498669080e+02 -3.162935410273e+03 1.071648288420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597640. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.41D-15 1.00D-09 XBig12= 1.03D+02 1.93D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.41D-15 1.00D-09 XBig12= 1.07D+01 5.36D-01. 105 vectors produced by pass 2 Test12= 6.41D-15 1.00D-09 XBig12= 2.41D-02 1.48D-02. 105 vectors produced by pass 3 Test12= 6.41D-15 1.00D-09 XBig12= 2.52D-06 1.39D-04. 43 vectors produced by pass 4 Test12= 6.41D-15 1.00D-09 XBig12= 1.27D-10 1.85D-06. 3 vectors produced by pass 5 Test12= 6.41D-15 1.00D-09 XBig12= 6.32D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 466 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.678 -0.247 119.353 1.520 2.861 110.354 186.903 -1.617 186.030 1.559 1.714 172.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1757.800S 2017-06-30T02:01:30.000+02:00 -18.75951 -18.75501 -13.99057 -13.98214 -9.94142 -9.93611 -9.92143 -9.92044 -9.91932 -9.90767 -9.90433 -9.90403 -9.88801 -0.92430 -0.92034 -0.83845 -0.82707 -0.70110 -0.68360 -0.64631 -0.62968 -0.60476 -0.56200 -0.55301 -0.51979 -0.49967 -0.46371 -0.44986 -0.42718 -0.42510 -0.41954 -0.40713 -0.39984 -0.39353 -0.38679 -0.36235 -0.35771 -0.35383 -0.34304 -0.33816 -0.32908 -0.31677 -0.31422 -0.31012 -0.29698 -0.29037 -0.28531 -0.27898 -0.26888 -0.21867 -0.21597 -0.16271 -0.15367 0.03046 0.03987 0.07304 0.07813 0.08681 0.09181 0.10415 0.10610 0.11231 0.11537 0.12318 0.12781 0.13094 0.13456 0.14640 0.14762 0.15807 0.16330 0.17040 0.17725 0.18088 0.18424 0.18597 0.19017 0.19629 0.20198 0.21189 0.21503 0.22565 0.22845 0.23521 0.23874 0.24520 0.25212 0.25848 0.27635 0.28708 0.30039 0.30880 0.31747 0.32084 0.33082 0.34295 0.34952 0.36173 0.37068 0.37589 0.38250 0.39261 0.40686 0.41577 0.42326 0.43936 0.44843 0.46441 0.46748 0.48160 0.49971 0.52363 0.52915 0.55954 0.63204 0.64597 0.65128 0.69735 0.71893 0.76291 0.77859 0.78262 0.80248 0.82926 0.85062 0.87313 0.88523 0.89169 0.89856 0.90772 0.91220 0.93155 0.93925 0.96569 0.99252 1.00331 1.00958 1.01500 1.04174 1.04892 1.06724 1.07951 1.09398 1.09810 1.10583 1.13505 1.14458 1.16617 1.17772 1.18540 1.19253 1.24078 1.26672 1.30036 1.36193 1.37432 1.40070 1.51262 1.52775 1.64364 1.65306 22.47895 22.50554 22.50986 22.56436 22.60030 22.60234 22.63175 22.64324 22.67889 31.53668 31.54050 41.47612 41.48458 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.456050 -0.437772 -0.124248 -0.080906 -0.384075 -0.400880 -0.324431 -0.360044 -0.378023 -0.316737 -0.320201 -0.625565 -0.615414 0.199843 0.205879 0.203877 0.215717 0.155150 0.236729 0.220916 0.219348 0.184585 0.232943 0.190324 0.199995 0.231706 0.188214 0.181812 0.219552 0.232363 0.182359 0.226201 0.220451 0.346225 0.330158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.109824 -0.107613 -0.124248 -0.080906 0.021647 0.018713 0.067448 0.080220 0.039505 0.073581 0.099719 0.008161 0.013597 0.00000 -2.28618598e-01 -9.85878023e-01 2.49382634e-01 1.33677798e+02 -2.47450934e-01 1.19353123e+02 1.52001476e+00 2.86064734e+00 1.10354450e+02 -5.3557 -2.0491 0.0003 0.0004 0.0008 8.6863 26.0760 31.1367 38.4760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7301 30.6363 38.4488 49.1639 77.4422 87.3510 99.2001 119.3255 148.3161 208.4791 227.8682 236.7814 245.3576 248.3510 265.8145 294.7163 318.1587 330.8561 336.6610 370.2169 406.3619 414.0795 459.7127 488.0345 555.7415 758.8281 794.9830 803.7066 812.8580 836.6524 880.0132 955.5722 968.2198 979.7609 1006.9139 1032.7727 1034.6043 1042.5808 1052.2219 1069.7862 1075.2391 1085.2079 1097.9766 1122.5060 1130.0481 1155.9399 1168.0185 1196.7069 1208.3630 1236.3154 1255.8825 1263.7688 1269.7010 1286.0273 1290.9692 1297.9892 1310.3599 1323.2499 1344.3161 1353.4200 1362.9068 1372.8457 1383.5923 1412.8486 1417.6654 1441.2716 1455.7701 1461.2312 1464.6606 1468.2567 1471.9153 1475.1347 1476.8692 1478.7777 1481.4454 1486.0699 1487.9255 2795.9449 2834.7332 2843.5658 2851.7318 2875.1528 2920.2600 2947.8138 2958.6533 2987.2357 3002.4910 3012.7163 3016.2866 3025.1641 3027.7922 3047.5687 3051.8732 3053.2397 3075.6821 3084.7443 3097.6230 3554.6289 3577.1565 4.5553 3.1019 3.2315 3.9519 2.6982 2.4136 2.4230 2.1421 3.1757 2.3652 2.3252 1.5426 1.2451 1.5724 1.0802 1.7760 1.5401 3.2052 2.5097 2.9767 2.4630 2.4865 2.6706 3.1627 3.2258 1.5762 1.1758 2.4699 1.2640 2.1620 2.0401 4.4026 3.2597 3.3184 2.3119 1.6210 2.1786 2.2982 2.0563 1.6872 2.4300 1.4527 1.8522 1.4580 1.4919 1.6429 1.4048 1.5645 1.3005 1.7687 1.7756 1.7571 1.7002 1.1308 1.1822 1.2300 1.4036 1.3182 1.2575 1.3291 1.4294 1.3603 1.3468 1.4426 1.1475 1.1630 1.0794 1.0521 1.0692 1.0684 1.0810 1.0806 1.0623 1.0733 1.0761 1.0828 1.0685 1.0703 1.0578 1.0712 1.0578 1.0705 1.0690 1.0557 1.0693 1.0605 1.1037 1.0891 1.0712 1.0798 1.0772 1.0935 1.0976 1.0914 1.1009 1.1001 1.0964 1.0661 1.0666 0.0018 0.0017 0.0028 0.0056 0.0095 0.0109 0.0140 0.0180 0.0412 0.0606 0.0711 0.0510 0.0442 0.0571 0.0450 0.0909 0.0919 0.2067 0.1676 0.2404 0.2396 0.2512 0.3325 0.4438 0.5870 0.5347 0.4378 0.9400 0.4921 0.8917 0.9309 2.3686 1.8004 1.8768 1.3811 1.0187 1.3740 1.4718 1.3413 1.1377 1.6553 1.0080 1.3156 1.0824 1.1225 1.2934 1.1292 1.3201 1.1188 1.5928 1.6501 1.6534 1.6150 1.1019 1.1608 1.2210 1.4200 1.3599 1.3389 1.4344 1.5643 1.5105 1.5190 1.6966 1.3587 1.4233 1.3478 1.3235 1.3514 1.3570 1.3799 1.3854 1.3652 1.3829 1.3914 1.4089 1.3938 4.9298 5.0082 5.1034 5.0685 5.2139 5.3710 5.4051 5.5151 5.5756 5.8623 5.8244 5.7420 5.8220 5.8181 5.9836 6.0231 5.9947 6.1360 6.1677 6.1986 7.9365 8.0415 0.1093 0.1224 0.5263 0.7366 6.7329 4.6297 5.0299 1.6175 4.1001 1.0401 20.2705 1.0510 1.4859 0.6354 133.5857 26.4828 93.0416 46.0481 11.2581 23.1052 1.4120 5.2356 5.2382 8.2947 3.2628 7.6742 6.6966 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