Gaussian 09 GINC-KIMIK2064 CBGUSER 000227197 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:15,16,13,14,4,5,17,18,9,10,6,7,11,12,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s2s9;s3s10;s11;s12;s13;s14;s2s15;s3s16;s4;s4;s5;s5;s9;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3395.inp" -scrdir="/scratch/" chk=000227197.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227197 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 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 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 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 8 11 17 12 18 5 6 19 20 7 21 22 8 9 8 10 11 23 12 24 13 14 15 25 16 26 17 27 18 28 29 30 1.2155 1.3275 1.3589 1.3275 1.3589 1.5292 1.4968 1.0935 1.0964 1.4968 1.0934 1.0964 1.4814 1.3343 1.4811 1.3344 1.4745 1.0884 1.4745 1.0884 1.3395 1.3396 1.4152 1.0808 1.4152 1.0808 1.3755 1.0805 1.3755 1.0805 1.0803 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 5 5 8 1 1 6 6 6 11 7 7 12 2 2 9 3 3 10 11 11 15 12 12 16 13 13 17 14 14 18 2 2 15 3 3 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 18 18 18 17 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 10 10 6 7 7 11 23 23 12 24 24 9 13 13 10 14 14 15 25 25 16 26 26 17 27 27 18 28 28 15 29 29 16 30 30 104.401 104.4051 104.8806 108.8617 110.3102 113.7744 109.9533 108.985 104.8794 108.8666 110.3162 113.7708 109.9547 108.978 109.5719 127.7745 122.6393 109.5764 127.7752 122.6338 126.9759 126.9923 106.0317 125.8774 118.8428 115.2784 125.8789 118.8461 115.2735 119.9324 114.8469 125.2206 119.9365 114.8413 125.2221 104.0708 128.6052 127.324 104.0685 128.5986 127.3328 106.1135 127.6161 126.2704 106.1206 127.613 126.2664 110.5677 115.6362 133.7961 110.5645 115.6301 133.8054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 18 18 12 12 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 23 23 7 7 24 24 2 2 9 9 3 3 10 10 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 17 17 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 13 15 29 10 14 16 30 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 10 8 10 8 10 1 7 1 7 11 23 11 23 1 6 1 6 12 24 12 24 2 13 2 13 3 14 3 14 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 2 29 2 29 3 30 3 30 179.9009 0.0084 0.0008 -179.9959 179.9023 0.0049 0.0052 179.9975 -22.5249 -144.6343 95.8287 -144.6366 93.254 -26.283 95.8246 -26.2848 -145.8218 18.863 -159.7764 137.7166 -40.9228 -99.7278 81.6329 18.8548 -159.7717 137.7118 -40.9148 -99.7431 81.6303 172.5559 -7.4449 -8.7213 171.278 -1.5289 178.919 179.9936 0.4414 172.5676 -7.4317 -8.7215 171.2792 -1.5437 178.9161 179.993 0.4527 -0.9575 178.9231 178.6087 -1.5107 -0.9629 178.9231 178.5917 -1.5222 -0.0137 179.9634 -179.8996 0.0775 -0.0124 179.9679 -179.9036 0.0767 0.013 179.9974 -179.9645 0.0199 0.0145 -179.9982 -179.9661 0.0212 -0.0088 179.987 -179.9935 0.0024 -0.0126 179.9971 179.9999 0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7513 LenP2D= 24755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00940 0.01103 0.01107 0.01333 0.01491 0.02004 0.02020 0.02036 0.02085 0.02119 0.02150 0.02245 0.02288 0.02368 0.02371 0.02398 0.02425 0.02677 0.02925 0.02972 0.02983 0.03774 0.03887 0.04307 0.05621 0.05815 0.08471 0.08552 0.08598 0.11184 0.13402 0.15761 0.16000 0.16000 0.16000 0.16000 0.16019 0.16050 0.20485 0.22002 0.22189 0.22580 0.22645 0.22853 0.24020 0.24291 0.24960 0.25000 0.25000 0.25002 0.29047 0.29518 0.31184 0.31907 0.33918 0.34083 0.34125 0.34250 0.34416 0.34530 0.34996 0.35159 0.35204 0.35469 0.35899 0.35903 0.35929 0.35959 0.35976 0.36286 0.39771 0.41066 0.43830 0.45863 0.48210 0.50748 0.51162 0.55468 0.57908 0.58023 0.58481 0.65918 0.92152 RFO step: Lambda=-5.06976191D-07. 1 2 0.00049452 0.00000026 0.00003985 0.00003985 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 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 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 2.40918 2.69387 2.64963 2.69387 2.64963 2.95962 2.86654 2.08855 2.08853 2.86654 2.08856 2.08853 2.81802 2.59772 2.81802 2.59771 2.71109 2.07792 2.71109 2.07792 2.64760 2.64760 2.71922 2.05708 2.71922 2.05708 2.62353 2.05612 2.62353 2.05612 2.05348 2.05348 1.86330 1.86329 1.85123 1.94917 1.94927 1.93583 1.93634 1.84393 1.85123 1.94916 1.94928 1.93582 1.93634 1.84393 1.92268 2.26175 2.09876 1.92268 2.26174 2.09876 2.20311 2.20311 1.87696 2.24428 2.02682 2.01209 2.24428 2.02682 2.01209 2.09501 1.89040 2.29777 2.09501 1.89040 2.29777 1.88213 2.18554 2.21552 1.88213 2.18554 2.21552 1.86411 2.21784 2.20124 1.86411 2.21784 2.20124 1.92484 2.01964 2.33870 1.92484 2.01964 2.33870 3.14112 -0.00032 0.00119 -3.14124 3.14131 -0.00025 0.00057 -3.14136 0.00228 -2.10865 2.11392 -2.10866 2.06360 0.00298 2.11391 0.00298 -2.05764 -0.00193 3.14012 2.11760 -1.02353 -2.12188 1.02017 -0.00189 3.14014 2.11764 -1.02352 -2.12185 1.02018 -3.14086 0.00079 0.00032 -3.14120 -0.00024 3.14134 -3.14134 0.00024 -3.14080 0.00073 0.00041 -3.14125 -0.00025 3.14138 -3.14138 0.00025 0.00065 -3.14114 -3.14093 0.00047 0.00066 -3.14098 -3.14097 0.00058 -0.00062 -3.14148 3.14115 0.00029 -0.00014 -3.14144 3.14149 0.00019 0.00133 -3.14111 -3.14101 -0.00026 0.00048 -3.14145 -3.14141 -0.00015 -0.00156 3.14108 3.14087 0.00032 -0.00065 3.14137 3.14127 0.00011 0.00011 0.00014 0.00002 0.00014 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00006 -0.00007 -0.00006 -0.00007 0.00002 0.00000 0.00003 0.00000 -0.00022 -0.00022 -0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00009 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00009 0.00004 0.00005 -0.00008 0.00003 0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00008 0.00002 0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00015 -0.00005 0.00024 -0.00005 0.00024 -0.00021 -0.00005 -0.00012 0.00009 -0.00004 -0.00012 0.00009 -0.00012 0.00004 -0.00011 0.00004 0.00000 0.00000 0.00001 0.00000 0.00009 0.00009 -0.00020 -0.00002 -0.00020 -0.00002 -0.00005 0.00001 -0.00006 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00022 0.00018 -0.00028 0.00043 -0.00034 0.00020 -0.00020 0.00018 -0.00029 0.00043 -0.00035 0.00020 -0.00028 0.00018 0.00008 -0.00027 0.00019 0.00007 -0.00004 -0.00004 0.00007 0.00014 -0.00024 0.00010 0.00015 -0.00025 0.00010 0.00005 0.00002 -0.00007 0.00006 0.00001 -0.00007 0.00000 -0.00015 0.00015 0.00000 -0.00015 0.00015 0.00010 -0.00006 -0.00005 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0.00001 -0.00010 -0.00010 -0.00001 -0.00031 0.00038 -0.00040 0.00027 0.00007 -0.00002 -0.00030 0.00039 -0.00041 0.00027 0.00006 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00005 0.00009 -0.00013 -0.00008 0.00020 -0.00014 -0.00007 0.00021 -0.00026 0.00003 0.00023 -0.00027 0.00003 0.00023 0.00007 -0.00017 0.00010 0.00007 -0.00017 0.00010 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 -0.00003 -0.00017 0.00020 -0.00003 -0.00017 0.00020 0.00047 0.00077 -0.00107 -0.00044 0.00037 0.00075 -0.00076 -0.00038 0.00291 0.00360 0.00346 0.00359 0.00427 0.00413 0.00346 0.00414 0.00400 -0.00244 -0.00246 -0.00306 -0.00307 -0.00306 -0.00307 -0.00242 -0.00245 -0.00303 -0.00305 -0.00304 -0.00306 0.00099 0.00099 0.00100 0.00100 -0.00002 -0.00009 -0.00004 -0.00010 0.00095 0.00095 0.00097 0.00097 0.00001 -0.00009 -0.00001 -0.00012 0.00012 -0.00026 0.00019 -0.00019 0.00014 -0.00033 0.00024 -0.00023 -0.00021 -0.00030 0.00014 0.00005 -0.00046 -0.00033 -0.00003 0.00011 -0.00044 -0.00003 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-0.00041 -0.00044 -0.00066 -0.00019 -0.00041 -0.00024 -0.00044 -0.00048 -0.00068 -0.00023 -0.00043 0.00015 0.00004 0.00035 0.00024 0.00009 0.00009 -0.00015 -0.00015 0.00002 0.00013 0.00020 0.00031 0.00012 0.00005 -0.00010 -0.00016 -0.00016 -0.00020 -0.00016 -0.00020 -0.00015 -0.00039 -0.00009 -0.00033 0.00049 -0.00018 0.00053 -0.00014 -0.00007 -0.00023 0.00014 -0.00002 -0.00145 -0.00048 -0.00076 0.00021 -0.00045 -0.00008 -0.00029 0.00008 0.00189 0.00048 0.00093 -0.00048 0.00082 0.00014 0.00046 -0.00022 2.40948 2.69407 2.64999 2.69407 2.64999 2.95938 2.86669 2.08849 2.08849 2.86669 2.08849 2.08849 2.81774 2.59767 2.81774 2.59766 2.71113 2.07791 2.71112 2.07791 2.64735 2.64735 2.71904 2.05707 2.71904 2.05707 2.62341 2.05611 2.62341 2.05611 2.05347 2.05347 1.86314 1.86314 1.85126 1.94897 1.94932 1.93578 1.93620 1.84423 1.85125 1.94898 1.94932 1.93577 1.93620 1.84423 1.92252 2.26191 2.09876 1.92253 2.26190 2.09876 2.20299 2.20298 1.87722 2.24429 2.02650 2.01239 2.24429 2.02650 2.01240 2.09481 1.89045 2.29793 2.09480 1.89045 2.29793 1.88219 2.18522 2.21577 1.88219 2.18522 2.21577 1.86425 2.21782 2.20112 1.86425 2.21782 2.20112 1.92475 2.01924 2.33920 1.92475 2.01923 2.33920 -3.14146 0.00032 -0.00040 3.14148 -3.14150 0.00031 -0.00030 3.14149 0.00254 -2.10824 2.11404 -2.10825 2.06415 0.00326 2.11405 0.00326 -2.05764 -0.00212 3.13971 2.11717 -1.02419 -2.12206 1.01976 -0.00213 3.13969 2.11716 -1.02420 -2.12208 1.01975 -3.14071 0.00084 0.00067 -3.14097 -0.00015 3.14143 -3.14149 0.00009 -3.14078 0.00086 0.00061 -3.14094 -0.00013 3.14143 -3.14147 0.00009 0.00049 -3.14134 -3.14109 0.00026 0.00050 -3.14137 -3.14106 0.00025 -0.00013 3.14152 -3.14150 0.00015 -0.00021 3.14151 -3.14155 0.00017 -0.00012 -3.14159 3.14142 -0.00005 0.00003 -3.14153 3.14149 -0.00007 0.00033 3.14156 -3.14139 -0.00015 0.00017 3.14151 -3.14145 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000041 0.002902 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.439022e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 8 11 17 12 18 5 6 19 20 7 21 22 8 9 8 10 11 23 12 24 13 14 15 25 16 26 17 27 18 28 29 30 1.2749 1.4255 1.4021 1.4255 1.4021 1.5662 1.5169 1.1052 1.1052 1.5169 1.1052 1.1052 1.4912 1.3747 1.4912 1.3747 1.4346 1.0996 1.4346 1.0996 1.401 1.401 1.4389 1.0886 1.4389 1.0886 1.3883 1.0881 1.3883 1.0881 1.0867 1.0867 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 5 5 8 1 1 6 6 6 11 7 7 12 2 2 9 3 3 10 11 11 15 12 12 16 13 13 17 14 14 18 2 2 15 3 3 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 18 18 18 17 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 10 10 6 7 7 11 23 23 12 24 24 9 13 13 10 14 14 15 25 25 16 26 26 17 27 27 18 28 28 15 29 29 16 30 30 106.759 106.7588 106.0675 111.6791 111.685 110.9146 110.944 105.6495 106.0674 111.6789 111.6853 110.9143 110.9443 105.6496 110.1615 129.5886 120.2499 110.1616 129.5884 120.25 126.2291 126.2291 107.5419 128.5879 116.128 115.2841 128.5877 116.1281 115.2841 120.0355 108.3119 131.6526 120.0354 108.3122 131.6524 107.8379 125.2221 126.9399 107.8378 125.2221 126.9401 106.8058 127.0726 126.1216 106.8058 127.0726 126.1216 110.2853 115.7169 133.9978 110.2854 115.7168 133.9978 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 11 11 18 18 12 12 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 23 23 7 7 24 24 2 2 9 9 3 3 10 10 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 17 17 12 12 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 13 15 29 10 14 16 30 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 10 8 10 8 10 1 7 1 7 11 23 11 23 1 6 1 6 12 24 12 24 2 13 2 13 3 14 3 14 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 2 29 2 29 3 30 3 -180.0273 -0.0183 0.0681 180.0202 -180.0162 -0.0143 0.0325 180.0131 0.1309 -120.8166 121.1186 -120.8172 118.2353 0.1705 121.1181 0.1707 -117.8942 -0.1105 179.9156 121.3298 -58.6442 -121.5747 58.4514 -0.1081 179.9166 121.3316 -58.6437 -121.5728 58.452 -179.9582 0.0455 0.0185 -179.9777 -0.0137 179.9856 -179.9854 0.014 -179.9546 0.0417 0.0233 -179.9804 -0.0146 179.9875 -179.9876 0.0145 0.0374 -179.974 -179.9619 0.0266 0.0377 -179.9647 -179.9644 0.0332 -0.0356 180.0062 -180.0252 0.0166 -0.0081 180.0086 -180.006 0.0108 0.0763 -179.9725 180.0336 -0.0152 0.0277 -179.9917 180.0106 -0.0088 -0.0896 179.9704 -180.0414 0.0186 -0.0374 179.987 -180.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,13,14,4,5,17,18,9,10,6,7,11,12,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s2s9;s3s10;s11;s12;s13;s14;s2s15;s3s16;s4;s4;s5;s5;s9;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204393 0.000000 5.204465 7.146518 0.000000 3.607296 2.847958 4.327716 0.000000 3.607335 4.327377 2.848240 1.529228 0.000000 2.416169 2.919792 5.043640 1.496755 2.398834 0.000000 2.416120 5.043448 2.919959 2.398888 1.496847 2.366422 0.000000 1.215500 4.400591 4.400513 2.433140 2.433088 1.481352 1.481112 0.000000 2.940386 2.426902 6.369142 2.543132 3.680897 1.334342 3.641888 2.471246 0.000000 2.940386 6.369046 2.426958 3.681030 2.543306 3.641988 1.334436 2.471049 4.864474 0.000000 4.413683 1.327477 7.345418 3.115527 4.518697 2.502174 4.852235 3.866406 1.474534 6.143296 0.000000 4.413683 7.345318 1.327484 4.518880 3.115726 4.852335 2.502273 3.866217 6.143296 1.474534 7.312816 0.000000 5.300200 2.247418 8.658444 4.454637 5.839451 3.729286 6.087800 4.969692 2.499367 7.347221 1.339523 8.575010 0.000000 5.300292 8.658445 2.247432 5.839717 4.454926 6.088000 3.729486 4.969594 7.347321 2.499466 8.575110 1.339616 9.813254 0.000000 6.531565 2.247690 9.309014 5.004394 6.463821 4.656702 6.979136 6.038607 3.614400 8.287579 2.172312 9.399217 1.415217 10.686114 0.000000 6.531564 9.308915 2.247595 6.464025 5.004579 6.979235 4.656797 6.038416 8.287578 3.614400 9.399216 2.172310 10.686013 1.415167 11.435633 0.000000 6.432863 1.358913 8.444708 4.182378 5.645842 4.238473 6.400548 5.711098 3.534824 7.727292 2.122767 8.692052 2.230583 10.009515 1.375533 10.629209 0.000000 6.432941 8.444708 1.358913 5.646176 4.182650 6.400740 4.238649 5.711015 7.727387 3.534898 8.692151 2.122831 10.009514 2.230596 10.629309 1.375471 9.721514 0.000000 4.445199 2.397650 4.881475 1.093505 2.148371 2.180749 3.277949 3.307533 2.847554 4.550407 2.980669 5.263947 4.259160 6.603186 4.576192 7.099652 3.616220 6.149004 0.000000 4.114159 2.960632 4.618589 1.096405 2.169005 2.135980 2.952148 3.016578 3.014125 4.094388 3.394747 4.841862 4.691707 6.110656 5.112954 6.685733 4.206620 5.866298 1.782674 0.000000 4.445083 4.881193 2.398035 2.148380 1.093432 3.277852 2.180730 3.307336 4.550229 2.847592 5.263759 2.980820 6.602906 4.259385 7.099472 4.576400 6.148726 3.616591 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6.754731 5.199392 7.179249 4.793823 6.159096 8.500781 3.711577 9.688250 2.295349 11.037732 1.438948 11.871522 0.000000 6.549363 1.402123 8.933140 4.380847 5.941089 4.373237 6.623002 5.845936 3.629312 7.989541 2.269532 9.049250 2.270061 10.434939 1.388313 11.135573 0.000000 6.549358 8.933139 1.402123 5.941069 4.380827 6.622989 4.373227 5.845927 7.989529 3.629306 9.049243 2.269528 10.434932 2.270061 11.135569 1.388313 10.282889 0.000000 4.398228 2.775059 5.071738 1.105216 2.225585 2.172433 3.232027 3.226611 2.969829 4.532686 3.272036 5.335591 4.600674 6.721176 4.979702 7.283671 4.049292 6.393613 0.000000 4.400366 2.772343 5.073147 1.105200 2.225647 2.172790 3.234155 3.228518 2.969228 4.535386 3.270075 5.338099 4.598488 6.724124 4.976687 7.286136 4.046546 6.395075 1.761240 0.000000 4.398222 5.071749 2.775038 2.225582 1.105216 3.232023 2.172428 3.226621 4.532679 2.969816 5.335591 3.272017 6.721196 4.600685 7.283629 4.979612 6.393661 4.049326 2.963950 2.382814 0.000000 4.400372 5.073176 2.772326 2.225651 1.105200 3.234164 2.172793 3.228510 4.535400 2.969231 5.338121 3.270069 6.724126 4.598450 7.286210 4.976742 6.395069 4.046470 2.382824 2.962189 1.761242 0.000000 2.564424 3.437811 7.061708 3.554306 4.528330 2.104772 4.064918 2.627420 1.099587 5.096505 2.148219 6.490597 2.835930 7.665029 4.185365 8.785912 4.415230 8.437033 3.965221 3.965206 5.261594 5.264692 0.000000 2.564431 7.061722 3.437809 4.528330 3.554304 4.064921 2.104773 2.627424 5.096508 1.099587 6.490604 2.148218 7.665035 2.835927 8.785922 4.185361 8.437047 4.415225 5.261598 5.264688 3.965218 3.965203 5.026742 0.000000 5.372205 3.341204 9.577274 5.373695 6.748719 4.356411 6.677089 5.348653 2.987946 7.833430 2.215201 9.183266 1.088558 10.418839 2.266771 11.466754 3.325456 10.977205 5.426169 5.424260 7.400518 7.403957 2.817301 7.838155 0.000000 5.372208 9.577282 3.341207 6.748710 5.373684 6.677086 4.356405 5.348652 7.833428 2.987942 9.183267 2.215201 10.418839 1.088558 11.466758 2.266771 10.977212 3.325457 7.400493 7.403963 5.426187 5.424217 7.838150 2.817297 10.642970 0.000000 7.596896 3.338153 10.838414 6.281735 7.839662 5.867379 8.259613 7.208053 4.738512 9.573904 3.349441 10.772571 2.267612 12.118202 1.088052 12.959347 2.211836 12.220361 6.030287 6.027067 8.354238 8.357031 5.102465 9.830896 2.749055 12.532379 0.000000 7.596897 10.838418 3.338155 7.839647 6.281719 8.259605 5.867371 7.208049 9.573898 4.738507 10.772568 3.349439 12.118200 2.267611 12.959347 1.088052 12.220366 2.211836 8.354309 8.356928 6.030160 6.027158 9.830888 5.102462 12.532377 2.749056 14.047131 0.000000 7.408027 2.114012 9.245099 4.810586 6.316795 5.099809 7.194015 6.590964 4.549422 8.568542 3.273256 9.517115 3.348360 10.916415 2.281249 11.499820 1.086655 10.546183 4.364567 4.361871 6.673308 6.673926 5.416756 9.117808 4.386995 11.538643 2.786240 12.573261 0.000000 7.408021 9.245095 2.114010 6.316772 4.810565 7.194000 5.099799 6.590955 8.568528 4.549417 9.517105 3.273253 10.916405 3.348360 11.499813 2.281249 10.546180 1.086655 6.673236 6.673948 4.364630 4.361765 9.117793 5.416752 11.538633 4.386996 12.573255 2.786240 10.701383 0.000000 1.5146969 0.1525031 0.1387912 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7417 LenP2D= 24274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.053536876581 -803.063689699517 -0.010152822936 -803.232150770567 -0.168461071050 -803.264463279249 -0.032312508683 -803.325716309298 -0.061253030048 -803.331081761173 -0.005365451876 -803.331840699900 -0.000758938726 -803.331922931669 -0.000082231770 -803.331940606629 -0.000017674960 -803.332045683305 -0.000105076676 -803.332045498839 0.000000184466 -803.332045875306 -0.000000376468 -803.332045961223 -0.000000085917 -803.332045987842 -0.000000026619 -803.332045989555 -0.000000001713 -803.332045989672 -0.000000000116 -803.332045989670 0.000000000002 -803.332045989688 -0.000000000019 -803.332045990 18 8.013222070508e+02 -4.225254190490e+03 1.445354117279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 498073600 MDV= 279303190 LenX= 279303190 LenY= 279261133 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.06524263e-04 1.33428203e+00 8.32705387e-05 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 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 -0.000012334 -0.080330177 0.000000575 -0.016096778 0.040174485 -0.007160382 0.016132926 0.040168846 0.007153021 0.003130015 0.005458153 0.007496960 -0.003148913 0.005379395 -0.007469528 -0.015153570 0.010205148 0.000001580 0.014983439 0.010255903 -0.000019078 0.000118128 0.064282095 0.000003559 0.042445742 0.005329322 -0.000499017 -0.042382808 0.005389060 0.000525259 -0.095120935 -0.087793760 0.006760071 0.095027040 -0.087793678 -0.006768335 0.044839074 -0.014856765 0.004595590 -0.044701436 -0.014828842 -0.004581665 0.025391104 0.010195591 0.000237278 -0.025479346 0.010172805 -0.000246447 0.033213173 0.037792067 -0.003120787 -0.033146448 0.037817980 0.003144368 0.007953435 0.002602483 -0.002419416 0.002548829 0.003817948 -0.005227765 -0.007975441 0.002633812 0.002381714 -0.002539529 0.003810443 0.005232449 0.001093103 -0.006448416 0.000592417 -0.001083660 -0.006454550 -0.000598469 -0.001734470 -0.003774615 0.000441395 0.001716593 -0.003791104 -0.000446537 0.004857659 0.001496538 0.000069383 -0.004863270 0.001495569 -0.000072375 0.002823533 0.003802428 -0.000445760 -0.002834855 0.003791836 0.000439943 0.095120935 0.026681108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.378018600753 -803.378117265604 -0.000098664852 -803.378114323735 0.000002941870 -803.378117842968 -0.000003519233 -803.378178786233 -0.000060943265 -803.378177792510 0.000000993723 -803.378179085679 -0.000001293169 -803.378179043606 0.000000042073 -803.378179102208 -0.000000058602 -803.378179102563 -0.000000000355 -803.378179102615 -0.000000000052 -803.378179102621 -0.000000000006 -803.378179103 12 7.995536744615e+02 -4.163078601061e+03 1.415508938421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 498073600 MDV= 279303190 LenX= 279303190 LenY= 279261133 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.836813 -18.836812 -18.731871 -9.971503 -9.971495 -9.967287 -9.967284 -9.964439 -9.921832 -9.921829 -9.920145 -9.920140 -9.918799 -9.918792 -9.913063 -9.913059 -9.898856 -9.898792 -1.023559 -1.023522 -0.921762 -0.771183 -0.745601 -0.742761 -0.735378 -0.713233 -0.671417 -0.647184 -0.600021 -0.587755 -0.553570 -0.551562 -0.535557 -0.514896 -0.498734 -0.484945 -0.452297 -0.448289 -0.419275 -0.415180 -0.407606 -0.402978 -0.398581 -0.387974 -0.379928 -0.378208 -0.374061 -0.368516 -0.350571 -0.337985 -0.331868 -0.326865 -0.326106 -0.319320 -0.312355 -0.303486 -0.269844 -0.267212 -0.257194 -0.256771 -0.197976 -0.188965 -0.188926 -0.113414 -0.066232 -0.023036 -0.003596 0.021715 0.051216 0.062590 0.065264 0.069414 0.095709 0.103041 0.103526 0.110995 0.111493 0.121380 0.126344 0.126483 0.134190 0.138590 0.140292 0.152096 0.165907 0.168164 0.181060 0.186371 0.215671 0.219458 0.220536 0.229019 0.231666 0.249393 0.252026 0.252430 0.273488 0.276635 0.276714 0.282893 0.288992 0.301278 0.310680 0.311056 0.311738 0.314083 0.324634 0.328988 0.333480 0.340420 0.340786 0.347677 0.348204 0.357008 0.359002 0.379558 0.382152 0.382469 0.383461 0.386742 0.394721 0.398758 0.406674 0.411090 0.425592 0.440832 0.447682 0.457237 0.467177 0.468154 0.485915 0.514282 0.528366 0.538414 0.545792 0.561099 0.565230 0.580254 0.587018 0.603143 0.604455 0.612400 0.624422 0.643799 0.644276 0.688980 0.706212 0.723648 0.736059 0.793025 0.795012 0.795551 0.819697 0.830701 0.857663 0.860315 0.908084 0.917320 0.929279 0.942380 0.948151 0.953530 0.994347 1.019194 1.025207 1.040199 1.079216 1.084879 1.085580 1.093668 1.121206 1.136353 1.155728 1.171533 1.191153 1.201611 1.229997 1.250737 1.356805 1.356987 1.374509 1.404649 1.508143 1.679242 1.722310 1.746838 22.278253 22.416563 22.421142 22.434323 22.485936 22.520057 22.570548 22.607815 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85918 0.97481 0.86213 1.32512 1.04473 0.99544 0.44538 0.21914 0.36737 1.13240 0.85925 0.95802 0.90045 1.12433 1.07447 1.21614 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0.81424 0.75484 0.48965 0.94919 0.88137 0.79763 0.16906 -0.03110 0.26203 1.17437 0.81424 0.75484 0.48965 0.94919 0.88137 0.79763 0.16906 -0.03110 0.26203 1.17447 0.81412 0.77526 0.46045 0.72286 0.97715 0.83428 0.03845 0.13246 0.23599 1.17447 0.81412 0.77526 0.46045 0.72286 0.97714 0.83428 0.03845 0.13246 0.23599 0.50993 0.24790 0.50994 0.24792 0.50994 0.24791 0.50994 0.24792 0.50559 0.21323 0.50559 0.21323 0.51024 0.22566 0.51024 0.22566 0.50994 0.23301 0.50994 0.23301 0.51000 0.22751 0.51000 0.22751 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 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 -0.225820 -0.244710 -0.244710 -0.524391 -0.524390 0.338222 0.338221 -0.191240 -0.438850 -0.438851 0.342331 0.342332 -0.386435 -0.386434 -0.261281 -0.261281 -0.165491 -0.165492 0.242160 0.242139 0.242160 0.242140 0.281187 0.281187 0.264100 0.264101 0.257050 0.257050 0.262497 0.262497 0.00000 -4.18883361e-06 1.32461766e+00 -2.18744911e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 3.3668 -0.0001 3.3668 -62.1223 -102.4369 -108.7040 -0.0001 -0.0144 0.0003 28.9655 -11.3492 -17.6163 -0.0001 -0.0144 0.0003 -0.0003 32.5396 -0.0012 -0.0004 14.3447 -0.0137 -0.0004 -0.4043 0.0019 0.0974 -6746.5959 -934.0543 -127.9221 0.0069 -0.4169 0.0058 0.0179 0.6013 0.0123 -1319.1159 -1651.2558 -181.5769 -0.0015 0.2161 0.0027 0 -803.3781791 6.642E-9 9.252E-5 21.5351257,-8.4378467,-13.097279,-0.0000375,-0.0107167,0.0002216 C01 [X(C15H12O3)] -0.0000042 1.3246177 -0.0000219 @ -0.000000059 -0.000110573 0.000003055 -0.000107095 0.000185828 0.000091206 0.000105881 0.000185125 -0.000047838 -0.000064208 0.000066240 -0.000032776 0.000064929 0.000066145 0.000030316 0.000062826 -0.000112702 0.000015531 -0.000061733 -0.000113077 -0.000010155 -0.000000450 0.000233305 -0.000009370 -0.000070859 0.000032910 -0.000002645 0.000071485 0.000031240 0.000009197 0.000303997 -0.000265189 0.000022632 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AuxInfo=1/0/N:15,16,13,14,4,5,17,18,9,10,6,7,11,12,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s2s9;s3s10;s11;s12;s13;s14;s2s15;s3s16;s4;s4;s5;s5;s9;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000227197 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,16,13,14,4,5,17,18,9,10,6,7,11,12,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s2s9;s3s10;s11;s12;s13;s14;s2s15;s3s16;s4;s4;s5;s5;s9;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4101.inp" -scrdir="/scratch/" chk=000227197-Freq.chk nprocshared=4 mem=3GB #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 000227197 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 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 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 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 (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| 0.000304 0.000093 0.006042 0.001976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.768320e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.6378134863 204 480 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,13,14,4,5,17,18,9,10,6,7,11,12,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s2s9;s3s10;s11;s12;s13;s14;s2s15;s3s16;s4;s4;s5;s5;s9;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.295103 0.000000 5.295099 7.569375 0.000000 3.697742 3.002947 4.568634 0.000000 3.697743 4.568654 3.002927 1.566164 0.000000 2.469068 3.009807 5.222020 1.516909 2.463523 0.000000 2.469070 5.222033 3.009798 2.463519 1.516908 2.405833 0.000000 1.274883 4.496774 4.496766 2.466595 2.466597 1.491229 1.491231 0.000000 2.941521 2.477438 6.590122 2.616942 3.816335 1.374652 3.707088 2.485723 0.000000 2.941524 6.590134 2.477434 3.816331 2.616937 3.707088 1.374651 2.485726 4.926708 0.000000 4.372141 1.425533 7.649840 3.236496 4.707730 2.531402 4.935790 3.864027 1.434649 6.230954 0.000000 4.372142 7.649847 1.425533 4.707719 3.236484 4.935784 2.531397 3.864025 6.230949 1.434646 7.462699 0.000000 5.351935 2.291311 9.033858 4.635271 6.106172 3.858638 6.257744 5.070188 2.587066 7.509595 1.401048 8.789046 0.000000 5.351937 9.033865 2.291314 6.106161 4.635259 6.257739 3.858632 5.070187 7.509591 2.587062 8.789046 1.401048 10.088092 0.000000 6.614414 2.289782 9.752080 5.199408 6.754746 4.793830 7.179257 6.159100 3.711582 8.500789 2.295351 9.688253 1.438948 11.037736 0.000000 6.614414 9.752084 2.289785 6.754731 5.199392 7.179249 4.793823 6.159097 8.500782 3.711577 9.688251 2.295349 11.037733 1.438948 11.871522 0.000000 6.549363 1.402123 8.933141 4.380847 5.941089 4.373237 6.623002 5.845935 3.629313 7.989542 2.269532 9.049250 2.270061 10.434940 1.388313 11.135574 0.000000 6.549358 8.933140 1.402123 5.941069 4.380827 6.622989 4.373227 5.845928 7.989529 3.629307 9.049243 2.269528 10.434932 2.270061 11.135569 1.388314 10.282889 0.000000 4.398227 2.775059 5.071738 1.105215 2.225585 2.172433 3.232027 3.226610 2.969829 4.532686 3.272036 5.335591 4.600674 6.721176 4.979702 7.283671 4.049292 6.393614 0.000000 4.400366 2.772344 5.073148 1.105201 2.225648 2.172791 3.234156 3.228518 2.969228 4.535386 3.270075 5.338099 4.598488 6.724125 4.976687 7.286137 4.046545 6.395075 1.761239 0.000000 4.398222 5.071750 2.775038 2.225581 1.105216 3.232023 2.172428 3.226621 4.532679 2.969816 5.335591 3.272017 6.721197 4.600686 7.283629 4.979612 6.393662 4.049326 2.963950 2.382814 0.000000 4.400372 5.073176 2.772326 2.225651 1.105201 3.234164 2.172793 3.228510 4.535401 2.969231 5.338121 3.270069 6.724127 4.598450 7.286210 4.976743 6.395070 4.046470 2.382824 2.962189 1.761242 0.000000 2.564425 3.437811 7.061709 3.554305 4.528330 2.104772 4.064918 2.627420 1.099586 5.096505 2.148219 6.490598 2.835930 7.665029 4.185365 8.785913 4.415229 8.437034 3.965220 3.965206 5.261594 5.264692 0.000000 2.564430 7.061722 3.437810 4.528329 3.554304 4.064920 2.104773 2.627425 5.096508 1.099587 6.490604 2.148219 7.665035 2.835927 8.785921 4.185362 8.437047 4.415226 5.261598 5.264688 3.965219 3.965203 5.026742 0.000000 5.372205 3.341204 9.577274 5.373695 6.748719 4.356410 6.677089 5.348653 2.987946 7.833430 2.215200 9.183266 1.088558 10.418839 2.266770 11.466754 3.325456 10.977205 5.426169 5.424259 7.400518 7.403957 2.817301 7.838154 0.000000 5.372207 9.577282 3.341207 6.748710 5.373684 6.677085 4.356405 5.348653 7.833428 2.987942 9.183268 2.215201 10.418840 1.088558 11.466758 2.266771 10.977213 3.325458 7.400493 7.403964 5.426188 5.424216 7.838150 2.817297 10.642970 0.000000 7.596896 3.338153 10.838414 6.281735 7.839662 5.867379 8.259613 7.208052 4.738512 9.573905 3.349441 10.772571 2.267611 12.118203 1.088052 12.959347 2.211836 12.220362 6.030287 6.027067 8.354238 8.357031 5.102465 9.830896 2.749055 12.532379 0.000000 7.596896 10.838418 3.338155 7.839646 6.281719 8.259605 5.867371 7.208049 9.573898 4.738507 10.772568 3.349439 12.118200 2.267611 12.959347 1.088051 12.220366 2.211836 8.354309 8.356928 6.030160 6.027157 9.830888 5.102462 12.532376 2.749056 14.047131 0.000000 7.408027 2.114012 9.245099 4.810586 6.316795 5.099810 7.194015 6.590964 4.549423 8.568543 3.273257 9.517115 3.348360 10.916415 2.281249 11.499820 1.086655 10.546183 4.364567 4.361871 6.673308 6.673926 5.416756 9.117808 4.386995 11.538643 2.786240 12.573261 0.000000 7.408021 9.245095 2.114010 6.316772 4.810565 7.194000 5.099799 6.590955 8.568528 4.549417 9.517105 3.273253 10.916405 3.348360 11.499813 2.281249 10.546180 1.086655 6.673236 6.673949 4.364630 4.361764 9.117793 5.416752 11.538633 4.386996 12.573255 2.786240 10.701383 0.000000 C15H12O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,13,14,4,5,17,18,9,10,6,7,11,12,8,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:30O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s2s9;s3s10;s11;s12;s13;s14;s2s15;s3s16;s4;s4;s5;s5;s9;s10;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5146971 0.1525031 0.1387912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7417 LenP2D= 24274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.127657603196 -803.124485492325 0.003172110871 -803.008336398302 0.116149094023 -803.160303224154 -0.151966825853 -803.341801188279 -0.181497964125 -803.368773353277 -0.026972164998 -803.374577600062 -0.005804246785 -803.377867440975 -0.003289840913 -803.378034924846 -0.000167483871 -803.378110889809 -0.000075964963 -803.378117508774 -0.000006618965 -803.378178811632 -0.000061302858 -803.378178473915 0.000000337717 -803.378179029118 -0.000000555203 -803.378179028729 0.000000000389 -803.378179101266 -0.000000072536 -803.378179102478 -0.000000001212 -803.378179102561 -0.000000000083 -803.378179102590 -0.000000000028 -803.378179102592 -0.000000000002 -803.378179103 20 7.995536770732e+02 -4.163078599933e+03 1.415508930271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941028. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 2.58D+03 4.80D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 3.05D+02 4.99D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 2.22D+00 2.12D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 1.21D-03 3.52D-03. 74 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.41D-07 4.85D-05. 15 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.63D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 2.41D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.233 0.000 167.164 0.079 -0.001 73.681 986.590 0.000 379.472 0.188 0.004 114.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.200S Mon Jan 8 03:58:06 2018 -18.83681 -18.83681 -18.73187 -9.97150 -9.97150 -9.96729 -9.96728 -9.96444 -9.92183 -9.92183 -9.92014 -9.92014 -9.91880 -9.91879 -9.91306 -9.91306 -9.89886 -9.89879 -1.02356 -1.02352 -0.92176 -0.77118 -0.74560 -0.74276 -0.73538 -0.71323 -0.67142 -0.64718 -0.60002 -0.58775 -0.55357 -0.55156 -0.53556 -0.51490 -0.49873 -0.48495 -0.45230 -0.44829 -0.41928 -0.41518 -0.40761 -0.40298 -0.39858 -0.38797 -0.37993 -0.37821 -0.37406 -0.36852 -0.35057 -0.33799 -0.33187 -0.32686 -0.32611 -0.31932 -0.31236 -0.30349 -0.26984 -0.26721 -0.25719 -0.25677 -0.19798 -0.18897 -0.18893 -0.11341 -0.06623 -0.02304 -0.00360 0.02171 0.05122 0.06259 0.06526 0.06941 0.09571 0.10304 0.10353 0.11100 0.11149 0.12138 0.12634 0.12648 0.13419 0.13859 0.14029 0.15210 0.16591 0.16816 0.18106 0.18637 0.21567 0.21946 0.22054 0.22902 0.23167 0.24939 0.25203 0.25243 0.27349 0.27663 0.27671 0.28289 0.28899 0.30128 0.31068 0.31106 0.31174 0.31408 0.32463 0.32899 0.33348 0.34042 0.34079 0.34768 0.34820 0.35701 0.35900 0.37956 0.38215 0.38247 0.38346 0.38674 0.39472 0.39876 0.40667 0.41109 0.42559 0.44083 0.44768 0.45724 0.46718 0.46815 0.48591 0.51428 0.52837 0.53841 0.54579 0.56110 0.56523 0.58025 0.58702 0.60314 0.60445 0.61240 0.62442 0.64380 0.64428 0.68898 0.70621 0.72365 0.73606 0.79303 0.79501 0.79555 0.81970 0.83070 0.85766 0.86031 0.90808 0.91732 0.92928 0.94238 0.94815 0.95353 0.99435 1.01919 1.02521 1.04020 1.07922 1.08488 1.08558 1.09367 1.12121 1.13635 1.15573 1.17153 1.19115 1.20161 1.23000 1.25074 1.35681 1.35699 1.37451 1.40465 1.50814 1.67924 1.72231 1.74684 22.27825 22.41656 22.42114 22.43432 22.48594 22.52006 22.57055 22.60781 22.61650 22.66725 22.69261 22.70887 22.71504 22.78089 22.78592 41.49696 41.50390 41.56440 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 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 -0.225820 -0.244710 -0.244710 -0.524391 -0.524390 0.338222 0.338220 -0.191240 -0.438850 -0.438851 0.342330 0.342333 -0.386434 -0.386434 -0.261281 -0.261281 -0.165491 -0.165492 0.242160 0.242139 0.242160 0.242140 0.281187 0.281187 0.264100 0.264100 0.257050 0.257051 0.262497 0.262498 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 O O O C C C C C C C C C C C C C C C -0.225820 -0.244710 -0.244710 -0.040092 -0.040090 0.338222 0.338220 -0.191240 -0.157663 -0.157664 0.342330 0.342333 -0.122334 -0.122333 -0.004231 -0.004231 0.097006 0.097005 0.00000 -4.64845074e-06 -1.32461547e+00 2.09702643e-05 4.79232725e+02 4.13992292e-05 1.67164024e+02 7.90900525e-02 -1.18918901e-03 7.36811551e+01 -4.3134 -0.0009 -0.0007 -0.0004 2.1071 3.0603 26.0667 31.6397 54.0573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0152 31.6072 54.0573 79.4971 85.6425 98.6550 113.6810 128.2313 187.2847 244.5232 268.3592 278.0703 301.1716 344.5973 441.4185 470.2086 577.8849 585.4602 585.7141 608.1582 648.6968 659.9273 662.2764 702.4065 727.2656 732.7639 732.9483 753.6662 766.7412 808.4347 809.8308 821.1953 867.8930 867.9839 870.5163 875.3030 882.9082 883.5362 924.1354 944.6165 963.2458 994.0076 996.2519 1017.0010 1017.6736 1050.9046 1053.6569 1087.5956 1131.7156 1132.2615 1151.4078 1180.6342 1203.0119 1206.1248 1235.2484 1260.7779 1268.1313 1270.1674 1292.0583 1338.2471 1339.1866 1373.0216 1373.9627 1443.2213 1459.0330 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