Gaussian 09 GINC-KIMIK2072 CBGUSER 000051027 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.1562999999998 0 1 AuxInfo=1/0/N:22,21,13,12,18,17,11,20,10,9,8,19,16,15,14,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1/rA:34OOOO1O1O1O1C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s10s12;s1s4s8;s1s5s9;s2s6s10;s2;s3s17;s3s7;s19;s20;s20;s11;s12;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30643.inp" -scrdir="/scratch/" chk=000051027.chk nprocshared=4 mem=3GB #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 000051027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 13 17 17 17 18 18 19 20 20 21 21 21 22 22 14 15 16 17 18 19 14 15 16 19 9 11 14 12 15 11 13 16 23 13 24 25 18 26 27 28 29 20 21 22 30 31 32 33 34 1.3687 1.3687 1.3682 1.4317 1.4225 1.3648 1.2138 1.2138 1.238 1.2229 1.371 1.3811 1.4457 1.381 1.4457 1.3974 1.408 1.4545 1.0848 1.3975 1.0839 1.0876 1.5165 1.0953 1.096 1.0955 1.0962 1.4895 1.4981 1.3412 1.0949 1.0951 1.0953 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 9 9 11 8 8 12 11 11 13 8 8 10 9 9 13 10 10 12 1 1 4 1 1 5 2 2 6 2 2 2 18 18 26 3 3 3 17 17 28 3 3 7 19 19 21 20 20 20 30 30 31 20 20 33 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 15 17 19 11 14 14 12 15 15 13 16 16 10 23 23 13 24 24 12 25 25 4 8 8 5 9 9 6 10 10 18 26 27 26 27 27 17 28 29 28 29 29 7 20 20 21 22 22 30 31 32 31 32 32 33 34 34 113.2117 116.8586 116.0422 122.0091 108.4356 129.5552 122.0131 108.4378 129.5492 120.7131 119.6815 119.6054 117.2809 120.2546 122.4605 117.2843 121.8643 120.8514 120.6995 120.4929 118.8074 127.5599 104.9554 127.4847 127.542 104.9595 127.4984 124.0021 111.5643 124.4336 109.0464 109.5371 108.4757 110.0675 109.8755 109.8106 109.0434 109.7955 108.735 109.8759 109.6812 109.6892 125.5341 109.9134 124.5525 120.3204 117.3153 122.3643 110.5491 110.544 111.9469 108.697 107.4893 107.4791 120.8144 122.6832 116.5025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 17 17 16 16 16 19 19 19 18 18 11 11 14 14 9 9 14 14 9 9 11 11 8 8 15 15 8 8 12 12 13 13 16 16 11 11 16 16 11 11 13 13 9 9 24 24 2 2 2 26 26 26 27 27 27 3 3 7 7 19 19 19 22 22 22 19 19 21 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 14 14 15 15 16 16 17 17 17 18 18 18 19 19 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 4 8 5 9 6 10 18 26 27 17 28 29 7 20 12 15 12 15 10 23 10 23 1 4 1 4 13 24 13 24 1 5 1 5 8 23 8 23 12 25 12 25 2 6 2 6 10 25 10 25 3 28 29 3 28 29 3 28 29 21 22 21 22 30 31 32 30 31 32 33 34 33 34 179.9675 0.009 -179.929 -0.0114 0.0046 -179.9385 179.9996 -59.4908 60.3586 -179.9998 -59.5692 60.4432 -0.0039 -179.9551 0.0096 -179.9926 179.998 -0.0042 -0.0016 179.2912 -179.9873 -0.6944 -0.0025 -179.9611 179.9847 0.0261 -0.0133 179.9556 179.9894 -0.0417 0.0093 179.9269 -179.9931 -0.0755 -0.0019 -179.278 179.9551 0.6791 -0.0022 -179.817 -179.9593 0.2259 29.983 -149.9598 -150.0595 29.9977 0.0096 179.8275 -179.9597 -0.1418 -60.8768 178.742 58.0919 178.9399 58.5586 -62.0915 57.8934 -62.4878 176.8621 -0.0472 179.948 -179.9989 -0.0038 -60.2865 60.1166 179.9069 119.7186 -119.8782 -0.088 -179.9958 -0.0026 -0.0008 179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10125 LenP2D= 32067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.72D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00119 0.00242 0.00396 0.00557 0.00922 0.01455 0.01770 0.01794 0.01875 0.02042 0.02075 0.02103 0.02123 0.02128 0.02192 0.02235 0.02243 0.02255 0.02845 0.02913 0.03354 0.05063 0.05367 0.05488 0.05781 0.05866 0.06055 0.06112 0.07174 0.07287 0.11046 0.11275 0.13290 0.13713 0.15050 0.15928 0.15994 0.16002 0.16005 0.16024 0.16059 0.16116 0.20177 0.21806 0.22151 0.22461 0.23506 0.24033 0.24434 0.24660 0.24922 0.24981 0.24984 0.24999 0.25010 0.25127 0.25162 0.25993 0.26418 0.27489 0.29197 0.30637 0.32659 0.33458 0.34102 0.34115 0.34185 0.34204 0.34225 0.34311 0.34765 0.35117 0.35330 0.35428 0.35474 0.35573 0.36408 0.37834 0.40247 0.40659 0.41396 0.41769 0.43061 0.43532 0.45179 0.47816 0.48067 0.48943 0.51073 0.51795 0.57300 0.86524 0.90573 0.97173 0.97487 RFO step: Lambda=-7.48370337D-09. 1 2 0.00120648 0.00000073 0.00000045 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 2.75895 2.75234 2.62922 2.81726 2.80334 2.66179 2.33113 2.33239 2.37079 2.37226 2.67177 2.64955 2.81565 2.65558 2.81749 2.68466 2.68967 2.83079 2.06486 2.67037 2.06677 2.06883 2.86012 2.08841 2.08581 2.08967 2.08687 2.83169 2.86176 2.57413 2.08777 2.08767 2.08424 2.06946 2.07004 1.90217 2.02103 2.00715 2.12483 1.89875 2.25961 2.12117 1.89883 2.26319 2.11258 2.12223 2.04835 2.04502 2.13025 2.10791 2.04865 2.11212 2.12241 2.11413 2.05669 2.11237 2.12640 1.86207 2.29472 2.13008 1.86296 2.29015 2.15620 1.94914 2.17784 1.88157 1.89681 1.89595 1.93610 1.95259 1.89962 1.88049 1.90628 1.90780 1.92654 1.95295 1.88943 2.12631 1.93981 2.21707 2.07733 2.04150 2.16434 1.93963 1.93759 1.93155 1.85880 1.89724 1.89689 2.11661 2.10497 2.06160 3.13972 -0.00071 -3.14133 -0.00010 0.02862 -3.11331 -3.00737 -0.90759 1.15670 -3.00418 -0.91112 1.15316 0.01876 -3.12333 -0.00156 -3.14100 3.13807 -0.00138 0.00171 3.14005 -3.13747 0.00087 0.00130 -3.13898 3.14072 0.00045 -0.00062 -3.14091 3.13834 -0.00195 0.00093 -3.14107 -3.13829 0.00289 0.00024 -3.13815 3.13498 -0.00341 -0.00242 3.13765 -3.13744 0.00264 0.05399 -3.08794 -3.09422 0.04704 0.00256 -3.13747 -3.14035 0.00281 -1.24680 2.95619 0.85079 2.96152 0.88132 -1.22407 0.83667 -1.24352 2.93427 0.01723 -3.12882 -3.12489 0.01225 -1.03654 1.02889 3.13686 2.10984 -2.10792 0.00005 -3.13801 0.00077 -0.00111 3.13766 0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00103 -0.00103 -0.00101 -0.00017 -0.00017 -0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00012 0.00013 0.00012 0.00013 0.00000 0.00001 -0.00001 0.00000 -0.00020 -0.00021 -0.00021 -0.00018 -0.00018 -0.00019 -0.00019 -0.00019 -0.00020 0.00011 0.00017 0.00010 0.00016 -0.00061 -0.00060 -0.00057 -0.00068 -0.00067 -0.00064 -0.00001 0.00002 0.00005 0.00008 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00001 -0.00005 -0.00002 0.00003 0.00000 -0.00002 -0.00006 -0.00004 -0.00069 -0.00068 -0.00066 -0.00086 -0.00086 -0.00085 -0.00005 -0.00007 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00033 -0.00033 -0.00031 -0.00031 -0.00030 -0.00028 -0.00034 -0.00034 -0.00032 -0.00032 -0.00024 -0.00034 -0.00026 -0.00058 -0.00059 -0.00053 -0.00066 -0.00067 -0.00061 0.00001 0.00000 0.00009 0.00008 2.75913 2.75226 2.62914 2.81725 2.80328 2.66175 2.33111 2.33241 2.37083 2.37226 2.67175 2.64958 2.81564 2.65560 2.81753 2.68464 2.68970 2.83079 2.06486 2.67036 2.06677 2.06883 2.86015 2.08841 2.08581 2.08967 2.08688 2.83172 2.86177 2.57412 2.08778 2.08766 2.08424 2.06947 2.07005 1.90216 2.02108 2.00721 2.12484 1.89877 2.25957 2.12115 1.89883 2.26320 2.11257 2.12225 2.04835 2.04501 2.13021 2.10796 2.04866 2.11211 2.12242 2.11413 2.05665 2.11240 2.12636 1.86204 2.29479 2.13010 1.86298 2.29010 2.15622 1.94916 2.17781 1.88152 1.89680 1.89597 1.93614 1.95258 1.89963 1.88044 1.90630 1.90784 1.92655 1.95294 1.88941 2.12631 1.93981 2.21706 2.07732 2.04149 2.16437 1.93959 1.93760 1.93155 1.85881 1.89722 1.89692 2.11665 2.10498 2.06156 3.13971 -0.00068 -3.14133 -0.00012 0.02855 -3.11335 -3.00806 -0.90827 1.15604 -3.00503 -0.91199 1.15231 0.01871 -3.12340 -0.00155 -3.14101 3.13809 -0.00137 0.00171 3.14008 -3.13750 0.00087 0.00127 -3.13895 3.14073 0.00050 -0.00062 -3.14092 3.13835 -0.00195 0.00093 -3.14109 -3.13830 0.00286 0.00023 -3.13818 3.13499 -0.00342 -0.00241 3.13765 -3.13745 0.00262 0.05396 -3.08794 -3.09423 0.04706 0.00255 -3.13747 -3.14035 0.00282 -1.24713 2.95586 0.85048 2.96121 0.88102 -1.22436 0.83633 -1.24386 2.93395 0.01691 -3.12905 -3.12523 0.01199 -1.03712 1.02830 3.13633 2.10917 -2.10859 -0.00056 -3.13800 0.00076 -0.00103 3.13774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.004847 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211668e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 13 17 17 17 18 18 19 20 20 21 21 21 22 22 14 15 16 17 18 19 14 15 16 19 9 11 14 12 15 11 13 16 23 13 24 25 18 26 27 28 29 20 21 22 30 31 32 33 34 1.46 1.4565 1.3913 1.4908 1.4835 1.4086 1.2336 1.2342 1.2546 1.2553 1.4138 1.4021 1.49 1.4053 1.491 1.4207 1.4233 1.498 1.0927 1.4131 1.0937 1.0948 1.5135 1.1051 1.1038 1.1058 1.1043 1.4985 1.5144 1.3622 1.1048 1.1047 1.1029 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 18 9 9 11 8 8 12 11 11 13 8 8 10 9 9 13 10 10 12 1 1 4 1 1 5 2 2 6 2 2 2 18 18 26 3 3 3 17 17 28 3 3 7 19 19 21 20 20 20 30 30 31 20 20 33 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 15 17 19 11 14 14 12 15 15 13 16 16 10 23 23 13 24 24 12 25 25 4 8 8 5 9 9 6 10 10 18 26 27 26 27 27 17 28 29 28 29 29 7 20 20 21 22 22 30 31 32 31 32 32 33 34 34 108.9865 115.7965 115.0011 121.7437 108.7903 129.466 121.5338 108.7949 129.6711 121.0418 121.5951 117.3621 117.1708 122.0544 120.7745 117.3791 121.0156 121.6053 121.1306 117.8396 121.0297 121.8337 106.6887 131.4775 122.0447 106.7395 131.2158 123.5412 111.6777 124.7811 107.806 108.6794 108.6299 110.9303 111.8754 108.8404 107.7439 109.2219 109.3087 110.3825 111.8956 108.2561 121.8286 111.1428 127.0285 119.0224 116.9694 124.0077 111.1324 111.0155 110.6694 106.5014 108.7039 108.6838 121.2729 120.6059 118.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 17 17 16 16 16 19 19 19 18 18 11 11 14 14 9 9 14 14 9 9 11 11 8 8 15 15 8 8 12 12 13 13 16 16 11 11 16 16 11 11 13 13 9 9 24 24 2 2 2 26 26 26 27 27 27 3 3 7 7 19 19 19 22 22 22 19 19 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 15 15 16 16 17 17 17 18 18 18 19 19 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 4 8 5 9 6 10 18 26 27 17 28 29 7 20 12 15 12 15 10 23 10 23 1 4 1 4 13 24 13 24 1 5 1 5 8 23 8 23 12 25 12 25 2 6 2 6 10 25 10 25 3 28 29 3 28 29 3 28 29 21 22 21 22 30 31 32 30 31 32 33 34 33 179.8929 -0.0405 -179.9851 -0.006 1.6396 -178.3794 -172.3096 -52.0012 66.2743 -172.1267 -52.2034 66.071 1.0747 -178.9535 -0.0891 -179.9662 179.7981 -0.079 0.0979 179.9117 -179.7638 0.05 0.0744 -179.85 179.9502 0.0258 -0.0355 -179.9609 179.8134 -0.112 0.0533 -179.9703 -179.8107 0.1657 0.0138 -179.8025 179.6208 -0.1955 -0.1389 179.7743 -179.762 0.1512 3.0936 -176.9257 -177.2855 2.6952 0.1465 -179.7639 -179.9286 0.161 -71.4366 169.3771 48.7467 169.6824 50.4961 -70.1343 47.9378 -71.2485 168.1211 0.9871 -179.268 -179.043 0.702 -59.3895 58.9508 179.7289 120.8847 -120.775 0.003 -179.7948 0.0439 -0.0638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1562999999998 AuxInfo=1/0/N:22,21,13,12,18,17,11,20,10,9,8,19,16,15,14,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1/rA:34OOOO1O1O1O1C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s10s12;s1s4s8;s1s5s9;s2s6s10;s2;s3s17;s3s7;s19;s20;s20;s11;s12;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.268593 0.000000 7.770595 2.803597 0.000000 2.317767 5.346421 6.078964 0.000000 2.317600 7.257720 9.310232 4.580031 0.000000 6.899073 2.301995 4.775652 6.597596 7.258494 0.000000 9.309567 4.778010 2.301812 7.450400 10.983691 6.838407 0.000000 2.232685 4.079557 5.873161 2.387292 3.461074 4.720635 7.634988 0.000000 2.232642 4.884016 7.027027 3.461006 2.387394 5.002527 8.819842 1.371037 0.000000 4.552089 2.334610 4.885757 4.433605 5.109420 2.384263 6.885295 2.372573 2.749430 0.000000 3.587865 2.726856 4.639094 3.065567 4.731119 3.572842 6.539045 1.381076 2.407164 1.397360 0.000000 3.587698 4.727306 7.232034 4.730974 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4.689339 7.124478 8.261374 9.809681 10.267417 9.495844 11.539984 5.072774 0.000000 5.764571 4.013011 6.841342 6.347027 5.372438 2.513825 8.901495 3.888949 3.414996 2.163266 3.448063 2.188681 1.094777 5.359149 4.787175 2.647974 5.014432 6.349318 8.206286 8.864858 8.233040 10.200609 4.346191 2.550612 0.000000 8.469835 2.121146 3.391598 7.533705 9.281091 2.599544 4.815954 6.127616 6.818503 4.068416 4.757516 6.390801 5.056527 7.286727 8.253848 2.655970 1.105141 2.169586 4.565794 5.779633 5.922755 6.970494 4.474687 7.224832 4.964470 0.000000 8.391788 2.119483 2.599202 7.373503 9.285316 2.810783 4.562055 6.071198 6.822519 4.112344 4.699088 6.465487 5.164010 7.178232 8.234729 2.757885 1.103762 2.180338 3.914797 4.795282 4.627396 6.079365 4.346682 7.329842 5.139962 1.796515 0.000000 9.545642 3.394891 2.122171 8.055158 10.812681 4.850684 2.565041 7.343367 8.351585 5.777686 5.971304 8.240751 7.022966 8.176742 9.666548 4.560115 2.163179 1.105806 2.655844 4.064006 4.741598 5.010222 5.265812 9.197013 7.146862 2.457345 2.603199 0.000000 8.089843 2.610907 2.122163 6.525597 9.498387 4.587099 2.767904 6.000885 7.106219 4.800194 4.710078 7.192361 6.134907 6.706052 8.324953 3.911245 2.181019 1.104325 2.758498 4.115908 4.707112 5.107112 3.912859 8.206178 6.477374 2.603758 3.100463 1.790933 0.000000 8.815880 4.705698 2.692977 7.214938 10.299766 6.263970 4.100503 7.055165 8.135644 6.274916 6.019037 8.348267 7.475617 7.519117 9.171789 5.660901 4.472684 4.086132 2.893368 2.172627 1.104801 3.268770 5.278181 9.315463 7.867171 5.530199 4.023332 4.524268 4.795464 0.000000 7.402906 4.302930 2.700402 5.605487 9.120670 6.219218 4.088845 5.843204 7.061671 5.581725 4.962112 7.529946 6.853669 6.066787 7.951555 5.316867 4.553217 4.078451 2.888454 2.171121 1.104750 3.266823 4.099535 8.556979 7.464279 5.649647 4.466554 4.821427 4.415955 1.770427 0.000000 8.929581 5.943408 3.835468 7.104786 10.668670 7.731737 4.619674 7.536667 8.720046 7.296734 6.721053 9.187899 8.520026 7.654395 9.535014 6.951107 5.933472 5.318218 3.522289 2.165394 1.102934 2.667329 5.885207 10.181252 9.075722 7.015093 5.665331 5.801931 5.771195 1.794033 1.793766 0.000000 10.533360 7.228344 4.541215 8.422176 12.474452 9.254976 3.975139 9.176722 10.485049 8.947358 8.301257 11.018159 10.292610 9.173062 11.285397 8.465826 6.951418 5.860449 3.460209 2.145585 2.795958 1.095113 7.304954 12.069009 10.855416 7.912989 6.890725 6.042923 6.118083 3.568139 3.566782 2.462929 0.000000 10.823126 6.826418 4.008460 8.664946 12.750539 8.916251 2.551964 9.280405 10.616649 8.825187 8.267404 11.072415 10.229625 9.389860 11.525160 8.176080 6.338422 4.998843 2.628950 2.138889 3.533780 1.095420 7.220037 12.146857 10.734766 7.141934 6.472970 4.968032 5.116647 4.186283 4.182661 3.759179 1.878844 0.000000 0.4421119 0.1189184 0.0988362 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= 235 236 236 236 236 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12246 NPrTT= 64044 LenC2= 9863 LenP2D= 31072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1103.52166761710 -1103.63680728279 -0.115139665697 -1103.77852157878 -0.141714295983 -1102.94341344272 0.835108136059 -1103.93451341925 -0.991099976537 -1103.97491138506 -0.040397965808 -1103.99691015913 -0.021998774066 -1103.99747440237 -0.000564243243 -1103.99755418075 -0.000079778381 -1103.99756657351 -0.000012392761 -1103.99751406389 0.000052509618 -1103.99751604708 -0.000001983188 -1103.99751475216 0.000001294924 -1103.99751735949 -0.000002607336 -1103.99751747434 -0.000000114845 -1103.99751747706 -0.000000002717 -1103.99751747736 -0.000000000307 -1103.99751747737 -0.000000000012 -1103.99751747739 -0.000000000019 -1103.99751748 19 1.100889684900e+03 -5.958565405343e+03 2.065846852077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.56917635e-01 -1.42374579e+00 3.25000688e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.037039185 0.078467580 -0.005844147 0.007456600 0.020776029 -0.011133349 0.012979783 0.002658313 0.020683298 -0.018386454 0.038221899 0.001705242 0.040896325 0.009580719 -0.005079209 -0.002380102 -0.025377248 0.008490167 -0.024884633 -0.017329525 -0.038260101 -0.024072272 -0.011411194 0.003808646 0.008988737 -0.023960425 -0.001012622 0.006084272 0.004290165 -0.003184127 -0.009215125 0.009688572 0.000621543 0.006348774 -0.012572820 -0.000558729 0.003972846 -0.009751153 0.001056599 -0.023679661 -0.022589940 0.003587050 -0.002026989 -0.031786825 0.000843691 -0.001194289 -0.002651794 0.001111656 -0.023654439 -0.004958579 0.007066274 0.012594093 -0.020752882 -0.014725977 0.007703828 0.033051140 0.030545281 0.005336444 -0.002482643 0.003987436 0.002488456 0.000190959 0.002903027 -0.012130107 0.014423987 -0.002960505 -0.006594700 -0.000083193 -0.000466173 0.006602155 -0.001616406 -0.000941354 -0.003928531 -0.004972978 0.001331264 -0.001121287 -0.007018355 -0.001247313 -0.001483933 -0.005070714 0.005578793 -0.005081773 -0.005119082 -0.002585972 -0.001962660 -0.001105166 -0.007755938 0.002645752 -0.005851626 0.003892143 0.006708043 -0.002948855 -0.000006176 -0.002374997 0.005205980 0.000763559 -0.000206991 0.005946854 0.003755233 -0.003466349 -0.003090789 -0.005969210 0.078467580 0.015368427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.03142433755 -1104.03151432738 -0.000089989834 -1104.03143114542 0.000083181964 -1104.03142955630 0.000001589113 -1104.03143253610 -0.000002979799 -1104.03143358986 -0.000001053756 -1104.03143399763 -0.000000407769 -1104.03143400347 -0.000000005843 -1104.03143400444 -0.000000000966 -1104.03143400465 -0.000000000208 -1104.03143400466 -0.000000000015 -1104.03143400 11 1.099081869655e+03 -5.853335290002e+03 2.014550994248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840438 -18.839485 -18.821302 -18.808087 -18.807797 -18.792791 -18.770213 -10.069641 -10.069265 -10.063591 -10.039235 -9.989109 -9.982028 -9.978534 -9.978356 -9.976280 -9.969536 -9.968355 -9.965695 -9.942899 -9.919139 -9.904249 -1.052654 -1.042304 -1.020330 -1.012985 -0.971574 -0.964286 -0.941380 -0.847366 -0.771032 -0.756431 -0.745801 -0.731075 -0.664054 -0.641949 -0.638173 -0.627801 -0.596519 -0.572341 -0.555402 -0.542627 -0.515548 -0.507431 -0.484176 -0.471359 -0.458974 -0.455638 -0.451041 -0.445168 -0.438539 -0.429378 -0.425140 -0.420974 -0.411384 -0.405822 -0.399851 -0.392250 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85908 0.96739 0.89840 1.03122 1.13932 1.20621 0.20837 0.33309 0.45140 1.13239 0.85927 0.95016 0.90448 0.97848 1.19688 1.24188 0.16580 0.39352 0.45144 1.13241 0.85925 0.95161 0.90486 1.15634 1.06646 1.18892 0.34625 0.26304 0.40317 1.13258 0.85906 0.98575 0.85428 1.20535 1.16413 0.99119 0.34358 0.28436 0.33080 1.13258 0.85906 0.98635 0.85055 1.07015 1.28738 1.00267 0.19367 0.42295 0.34458 1.13254 0.85914 0.97704 0.86024 1.30629 1.04418 1.02132 0.44873 0.22354 0.36498 1.13253 0.85916 0.97644 0.85573 1.11646 1.20846 1.05036 0.35804 0.41824 0.27144 1.17430 0.81380 0.75150 0.47961 0.93917 0.88665 0.80477 -0.20875 -0.01533 0.20880 1.17433 0.81382 0.75548 0.48035 0.89969 0.92390 0.79630 -0.13102 -0.06551 0.19653 1.17437 0.81389 0.75708 0.47371 0.90161 0.90769 0.79057 -0.08049 -0.19438 0.19428 1.17438 0.81388 0.75447 0.61001 0.96179 0.90904 0.73533 0.15267 0.14717 0.18480 1.17439 0.81400 0.75494 0.57191 0.95385 0.90507 0.75103 0.15787 0.06239 0.19774 1.17442 0.81399 0.75867 0.57382 0.90582 0.95447 0.73501 0.03212 0.18599 0.20371 1.17462 0.81382 0.80299 0.25502 0.78816 0.90932 0.74738 0.11105 0.11714 0.15123 1.17462 0.81384 0.80365 0.24872 0.89253 0.81478 0.73868 0.06182 0.15714 0.15566 1.17458 0.81384 0.80264 0.23210 0.85807 0.85417 0.74695 0.07603 0.09351 0.15792 1.17440 0.81412 0.74892 0.62400 0.71382 0.89862 0.97997 0.01493 0.10905 0.18928 1.17437 0.81415 0.74667 0.61964 0.94710 0.78345 0.86964 0.12438 0.06848 0.11709 1.17465 0.81390 0.80805 0.26197 0.76214 0.83416 0.84374 0.12425 0.11262 0.09177 1.17446 0.81405 0.76428 0.36051 0.87503 0.84777 0.84361 -0.00377 0.02766 -0.04379 1.17419 0.81431 0.72474 0.72687 0.90921 0.93599 0.88596 0.19211 0.21788 0.17108 1.17447 0.81416 0.75937 0.64049 0.85390 0.86602 0.87793 0.17240 0.20177 0.26146 0.50493 0.18306 0.50897 0.21025 0.50717 0.20621 0.50781 0.25557 0.50848 0.24079 0.50692 0.25760 0.50815 0.24536 0.50651 0.25567 0.50611 0.25123 0.50988 0.27134 0.51243 0.25520 0.50725 0.23673 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.227018 -0.274307 -0.272317 -0.151064 -0.149932 -0.238007 -0.246871 0.165480 0.156126 0.261676 -0.443537 -0.343179 -0.338024 0.129281 0.138568 0.190178 -0.267102 -0.264982 0.172751 0.340189 -0.752330 -0.621955 0.312014 0.280781 0.286616 0.236616 0.250726 0.235487 0.246491 0.237820 0.242659 0.218784 0.232366 0.256019 0.00000 -1.16822103e+00 -1.46279987e+00 7.69175979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9693 -3.7181 1.9551 5.1442 -149.4173 -133.4033 -125.5822 -18.3806 -5.5696 9.3494 -13.2831 2.7310 10.5521 -18.3806 -5.5696 9.3494 -127.8890 -2.9193 20.1057 -67.9221 -67.7424 70.2043 13.2890 0.2302 17.2219 -12.8030 -11903.7824 -2798.7705 -497.7843 -522.4141 -105.3540 -58.4508 137.9897 101.3991 28.9459 -1940.6047 -1836.8313 -506.3526 84.1036 75.3569 40.6193 0 -1104.031434 5.301E-9 1.106E-5 -9.8756344,2.030432,7.8452024,-13.6655561,-4.1408855,6.9510638 C01 [X(C15H12O7)] -1.168221 -1.4627999 0.769176 @ 0.000047532 -0.000000995 0.000005657 0.000018166 -0.000017430 0.000008057 -0.000007204 -0.000008471 -0.000017428 0.000007570 -0.000000813 -0.000000208 0.000008240 0.000000838 0.000001076 0.000005568 -0.000014412 0.000011581 -0.000009949 -0.000006356 -0.000007687 0.000016312 0.000002114 0.000003637 -0.000004090 0.000002368 0.000000613 0.000000787 0.000008410 0.000000294 -0.000009417 -0.000007342 0.000002691 -0.000008089 -0.000005991 0.000002881 0.000015161 0.000001379 0.000000942 -0.000059230 -0.000006830 -0.000013167 -0.000012263 0.000022922 -0.000011981 -0.000025020 0.000028457 -0.000013568 0.000002583 -0.000003298 -0.000000629 -0.000001184 0.000010844 0.000017823 0.000018640 -0.000004472 0.000011546 -0.000005457 0.000005800 0.000001005 0.000002861 0.000000698 -0.000000440 0.000003754 -0.000005165 -0.000001795 0.000000601 0.000002243 -0.000002386 0.000001755 0.000003912 0.000000862 -0.000002661 0.000001905 0.000003746 0.000002573 -0.000000955 0.000006082 0.000001327 0.000001130 0.000004940 0.000001456 -0.000002870 -0.000000654 0.000001771 -0.000003170 -0.000000287 -0.000002270 0.000000587 -0.000000786 -0.000001805 -0.000001660 -0.000001797 -0.000001323 0.000000297 -0.000003343 -0.000003955 -0.000000257 -0.000004969 -0.000002739 -0.000003416 -0.000002308 292.1562999999998 AuxInfo=1/0/N:22,21,13,12,18,17,11,20,10,9,8,19,16,15,14,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1/rA:34OOOO1O1O1O1C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s10s12;s1s4s8;s1s5s9;s2s6s10;s2;s3s17;s3s7;s19;s20;s20;s11;s12;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000051027 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.1562999999998 0 1 AuxInfo=1/0/N:22,21,13,12,18,17,11,20,10,9,8,19,16,15,14,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1/rA:34OOOO1O1O1O1C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s10s12;s1s4s8;s1s5s9;s2s6s10;s2;s3s17;s3s7;s19;s20;s20;s11;s12;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11869.inp" -scrdir="/scratch/" chk=000051027-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 000051027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000073 0.000015 0.111550 0.029057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.6709902103 244 576 244 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1562999999998 AuxInfo=1/0/N:22,21,13,12,18,17,11,20,10,9,8,19,16,15,14,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1/rA:34OOOO1O1O1O1C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s10s12;s1s4s8;s1s5s9;s2s6s10;s2;s3s17;s3s7;s19;s20;s20;s11;s12;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.489842 0.000000 8.285874 2.932200 0.000000 2.356510 5.509898 6.623524 0.000000 2.356329 7.497734 9.768848 4.653208 0.000000 7.152504 2.332090 4.909889 6.902085 7.427055 0.000000 9.879834 4.889191 2.329157 7.929954 11.580220 6.899094 0.000000 2.366634 4.159140 6.236618 2.485253 3.571385 4.849344 8.010375 0.000000 2.365410 5.016410 7.387025 3.570824 2.484213 5.080742 9.263660 1.413841 0.000000 4.721109 2.391544 5.117552 4.588546 5.258490 2.441725 7.121680 2.409001 2.795349 0.000000 3.741289 2.758297 4.958583 3.202113 4.866921 3.710224 6.810252 1.402082 2.459808 1.420663 0.000000 3.743657 4.861420 7.519633 4.868364 3.204956 4.290608 9.515272 2.460073 1.405271 2.470286 2.886469 0.000000 4.719592 3.693592 6.478237 5.259790 4.584372 2.877825 8.515751 2.795005 2.407918 1.423314 2.475782 1.413101 0.000000 1.459975 5.262633 6.876118 1.233581 3.546575 6.269800 8.423468 1.489980 2.361371 3.849082 2.615643 3.703183 4.264656 0.000000 1.456476 6.396363 8.579775 3.544221 1.234247 6.571242 10.359474 2.362242 1.490952 4.266094 3.702223 2.621599 3.848790 2.374129 0.000000 6.159195 1.391322 4.240895 5.701999 6.745137 1.254570 6.262775 3.803314 4.291840 1.497989 2.547974 3.811903 2.495933 5.154803 5.763931 0.000000 7.972982 1.490832 2.420726 6.873070 8.963055 2.749547 4.191419 5.648655 6.478903 3.768400 4.247132 6.208618 4.933991 6.718643 7.877814 2.442062 0.000000 8.449135 2.427610 1.483462 6.968666 9.754726 4.224593 2.711932 6.260410 7.304935 4.806339 4.897829 7.271422 6.113330 7.076963 8.595757 3.711143 1.513513 0.000000 9.119784 4.255933 1.408556 7.217679 10.797339 6.298951 1.255345 7.245292 8.490855 6.395383 6.057524 8.756260 7.786697 7.673881 9.582004 5.604310 3.715515 2.439450 0.000000 9.222786 5.131369 2.398343 7.244268 11.003317 7.152303 2.467170 7.556011 8.828095 7.002812 6.511615 9.215087 8.367413 7.809066 9.797767 6.393912 4.807252 3.762190 1.498467 0.000000 8.504769 4.915023 2.741342 6.698497 10.189106 6.755089 3.787721 6.901938 8.095897 6.442203 5.951791 8.482253 7.714639 7.168981 9.026824 5.984325 4.845548 4.222071 2.596267 1.514379 0.000000 10.206889 6.425548 3.643659 8.100446 12.107238 8.485484 2.880048 8.693197 10.008618 8.296451 7.718429 10.476987 9.674098 8.798156 10.896514 7.718555 6.056782 4.873400 2.439735 1.362170 2.540937 0.000000 4.288754 2.419001 4.097820 3.091924 5.758652 4.036985 5.828055 2.187677 3.458387 2.191061 1.092675 3.979121 3.467327 2.937617 4.547823 2.785041 3.816257 4.165361 5.085823 5.533428 5.090350 6.699989 0.000000 4.276922 5.840850 8.548046 5.751111 3.077054 4.960727 10.568436 3.453180 2.180551 3.468652 3.980108 1.093687 2.193827 4.539590 2.928172 4.689339 7.124479 8.261374 9.809681 10.267417 9.495845 11.539984 5.072774 0.000000 5.764571 4.013011 6.841343 6.347027 5.372437 2.513825 8.901495 3.888948 3.414995 2.163266 3.448062 2.188680 1.094776 5.359149 4.787174 2.647974 5.014433 6.349318 8.206286 8.864859 8.233040 10.200609 4.346190 2.550611 0.000000 8.469835 2.121147 3.391598 7.533705 9.281090 2.599544 4.815955 6.127615 6.818503 4.068416 4.757515 6.390800 5.056527 7.286727 8.253848 2.655969 1.105142 2.169586 4.565794 5.779633 5.922755 6.970495 4.474687 7.224832 4.964470 0.000000 8.391788 2.119483 2.599203 7.373503 9.285315 2.810783 4.562055 6.071198 6.822519 4.112343 4.699087 6.465487 5.164011 7.178232 8.234729 2.757885 1.103762 2.180339 3.914797 4.795283 4.627397 6.079366 4.346682 7.329842 5.139962 1.796515 0.000000 9.545643 3.394892 2.122171 8.055158 10.812681 4.850685 2.565041 7.343367 8.351585 5.777686 5.971304 8.240751 7.022967 8.176742 9.666548 4.560115 2.163179 1.105806 2.655844 4.064006 4.741597 5.010222 5.265813 9.197014 7.146862 2.457346 2.603200 0.000000 8.089843 2.610907 2.122163 6.525597 9.498387 4.587099 2.767903 6.000885 7.106220 4.800194 4.710078 7.192360 6.134907 6.706052 8.324953 3.911245 2.181019 1.104325 2.758497 4.115908 4.707111 5.107112 3.912859 8.206179 6.477374 2.603759 3.100463 1.790933 0.000000 8.815880 4.705698 2.692977 7.214938 10.299766 6.263970 4.100502 7.055165 8.135644 6.274916 6.019037 8.348267 7.475618 7.519118 9.171789 5.660901 4.472683 4.086132 2.893367 2.172627 1.104801 3.268770 5.278181 9.315463 7.867171 5.530199 4.023332 4.524267 4.795463 0.000000 7.402906 4.302930 2.700402 5.605487 9.120669 6.219218 4.088845 5.843204 7.061671 5.581724 4.962112 7.529946 6.853669 6.066787 7.951554 5.316867 4.553217 4.078451 2.888454 2.171121 1.104750 3.266823 4.099535 8.556979 7.464279 5.649647 4.466554 4.821427 4.415954 1.770428 0.000000 8.929581 5.943408 3.835468 7.104786 10.668670 7.731737 4.619674 7.536668 8.720047 7.296734 6.721053 9.187900 8.520026 7.654395 9.535014 6.951107 5.933472 5.318218 3.522289 2.165394 1.102935 2.667329 5.885207 10.181253 9.075722 7.015094 5.665332 5.801932 5.771194 1.794033 1.793766 0.000000 10.533360 7.228344 4.541215 8.422175 12.474452 9.254976 3.975138 9.176722 10.485050 8.947358 8.301256 11.018159 10.292610 9.173062 11.285397 8.465826 6.951417 5.860449 3.460209 2.145585 2.795957 1.095112 7.304954 12.069008 10.855416 7.912989 6.890725 6.042923 6.118082 3.568139 3.566782 2.462928 0.000000 10.823126 6.826418 4.008460 8.664945 12.750538 8.916251 2.551964 9.280404 10.616649 8.825186 8.267404 11.072414 10.229625 9.389860 11.525160 8.176080 6.338422 4.998842 2.628950 2.138888 3.533779 1.095420 7.220037 12.146857 10.734766 7.141934 6.472970 4.968032 5.116646 4.186283 4.182661 3.759179 1.878843 0.000000 C15H12O7 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 0 292.1562999999998 AuxInfo=1/0/N:22,21,13,12,18,17,11,20,10,9,8,19,16,15,14,7,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1,19.1/rA:34OOOO1O1O1O1C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s10s12;s1s4s8;s1s5s9;s2s6s10;s2;s3s17;s3s7;s19;s20;s20;s11;s12;s13;s17;s17;s18;s18;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4421119 0.1189184 0.0988362 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= 12246 NPrTT= 64044 LenC2= 9863 LenP2D= 31072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1103.55043052086 -1103.07791413872 0.472516382140 -1103.70548466992 -0.627570531202 -1103.99950314581 -0.294018475887 -1104.01131450367 -0.011811357862 -1104.03083926092 -0.019524757250 -1104.03144358027 -0.000604319353 -1104.03157572830 -0.000132148029 -1104.03158974443 -0.000014016123 -1104.03143359968 0.000156144746 -1104.03143132570 0.000002273974 -1104.03143418705 -0.000002861348 -1104.03143416266 0.000000024396 -1104.03143423439 -0.000000071735 -1104.03143424129 -0.000000006895 -1104.03143424169 -0.000000000407 -1104.03143424180 -0.000000000101 -1104.03143424180 -0.000000000006 -1104.03143424 18 1.099081889854e+03 -5.853335302043e+03 2.014550987737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084270. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.49D+02 1.39D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.44D+02 4.02D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.59D+00 1.41D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.69D-03 4.48D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.35D-07 5.51D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.67D-11 4.57D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.10D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.368 -8.252 208.773 -20.360 9.522 108.467 475.863 -45.316 433.152 -66.134 47.644 190.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2546.100S 2017-05-16T08:13:25.000+02:00 -18.84044 -18.83948 -18.82130 -18.80809 -18.80780 -18.79279 -18.77021 -10.06964 -10.06926 -10.06359 -10.03924 -9.98911 -9.98203 -9.97853 -9.97836 -9.97628 -9.96953 -9.96836 -9.96569 -9.94290 -9.91914 -9.90425 -1.05265 -1.04230 -1.02033 -1.01298 -0.97157 -0.96429 -0.94138 -0.84737 -0.77103 -0.75643 -0.74580 -0.73108 -0.66405 -0.64195 -0.63817 -0.62780 -0.59652 -0.57234 -0.55540 -0.54263 -0.51555 -0.50743 -0.48418 -0.47136 -0.45897 -0.45564 -0.45104 -0.44517 -0.43854 -0.42938 -0.42514 -0.42097 -0.41138 -0.40582 -0.39985 -0.39225 -0.39084 -0.38611 -0.38083 -0.36790 -0.36591 -0.35919 -0.35753 -0.35165 -0.34360 -0.33630 -0.31934 -0.30117 -0.29228 -0.28651 -0.28548 -0.28023 -0.27250 -0.26311 -0.25904 -0.24838 -0.24037 -0.15718 -0.12293 -0.09720 -0.08563 -0.02574 -0.01029 0.01323 0.01714 0.04103 0.04265 0.06073 0.07427 0.07713 0.08938 0.09307 0.10024 0.10531 0.10969 0.12302 0.12933 0.12947 0.13671 0.14610 0.15235 0.15697 0.16376 0.16761 0.16895 0.17236 0.17987 0.19494 0.19919 0.20331 0.20847 0.21336 0.22026 0.22768 0.22943 0.23060 0.24233 0.24941 0.25374 0.25990 0.26115 0.26485 0.27405 0.27892 0.28404 0.29439 0.29858 0.30359 0.30826 0.31231 0.32344 0.32708 0.33523 0.33624 0.34686 0.35242 0.35795 0.36926 0.37279 0.37607 0.37924 0.38773 0.40283 0.41262 0.41747 0.42074 0.43180 0.43729 0.44495 0.46254 0.46806 0.47051 0.48320 0.48796 0.49133 0.50167 0.53368 0.54388 0.55396 0.57690 0.58492 0.59037 0.60782 0.61948 0.64170 0.65017 0.66368 0.67944 0.68351 0.70723 0.71272 0.75076 0.75849 0.76492 0.76960 0.77748 0.78684 0.79314 0.79524 0.82202 0.84067 0.84391 0.85854 0.86562 0.86638 0.87528 0.89879 0.90735 0.92127 0.93683 0.94301 0.94650 0.95711 0.97247 0.99404 1.01603 1.04031 1.05595 1.06889 1.08333 1.08969 1.09709 1.11766 1.12841 1.15843 1.18065 1.19692 1.20847 1.23967 1.27811 1.33614 1.34279 1.41193 1.58841 1.63926 1.64770 1.68208 1.69676 1.74043 1.75395 22.20489 22.30710 22.41408 22.45738 22.46361 22.46858 22.52820 22.53269 22.56881 22.58072 22.61499 22.64491 22.67494 22.67827 22.74499 41.46231 41.48281 41.49626 41.50129 41.51397 41.52365 41.54059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.227008 -0.274317 -0.272317 -0.151067 -0.149936 -0.238016 -0.246861 0.165532 0.156088 0.261669 -0.443566 -0.343168 -0.337988 0.129272 0.138563 0.190197 -0.267127 -0.264983 0.172717 0.340244 -0.752351 -0.621992 0.312007 0.280783 0.286602 0.236623 0.250739 0.235488 0.246499 0.237825 0.242661 0.218787 0.232369 0.256032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O C C C C C C C C C C C C C C C -0.227008 -0.274317 -0.272317 -0.151067 -0.149936 -0.238016 -0.246861 0.165532 0.156088 0.261669 -0.131559 -0.062385 -0.051386 0.129272 0.138563 0.190197 0.220234 0.217003 0.172717 0.340244 -0.053078 -0.133591 0.00000 1.16139438e+00 1.50632577e+00 6.91723655e-01 2.53367805e+02 -8.25223878e+00 2.08772919e+02 -2.03603423e+01 9.52210371e+00 1.08467455e+02 -4.4458 -3.4244 -2.0612 0.0004 0.0004 0.0005 8.0997 14.5205 19.0203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9354 14.4552 18.9633 42.1115 58.2882 73.5643 78.2461 112.4816 139.4589 146.1304 158.2332 168.6544 170.3254 197.7145 231.1137 257.0012 280.7235 285.1151 291.0589 367.9580 370.2026 393.1037 415.9248 422.7630 458.1590 471.6626 486.9225 524.4900 577.3930 582.8645 605.6286 631.1826 638.6610 652.0852 683.0058 724.5450 742.7397 764.0192 768.9169 776.2512 782.3052 784.8242 826.2524 867.5236 888.2242 904.1842 948.0904 960.0683 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