Gaussian 09 GINC-KIMIK2132 CBGUSER 000090266 EM64L-G09RevD.01 16-Jun-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 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,6,7,9,10,5,4,8,11,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s2s3s5;s1;s2;s5;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24522.inp" -scrdir="/scratch/" chk=000090266.chk nprocshared=8 mem=31GB #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 000090266 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 16 16 16 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 8 12 11 13 11 5 6 7 11 14 15 9 16 10 17 9 10 18 19 20 21 22 23 24 25 1.361 1.4269 1.3667 1.4313 1.2236 1.4911 1.3948 1.395 1.5164 1.0968 1.0971 1.3949 1.0868 1.3949 1.0869 1.3949 1.395 1.0865 1.0847 1.0953 1.0952 1.095 1.0941 1.0933 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 5 5 6 4 4 4 11 11 14 4 4 9 4 4 10 1 1 9 6 6 8 7 7 8 2 2 3 1 1 1 20 20 21 2 2 2 23 23 24 1 2 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 12 12 12 13 13 13 13 13 13 12 13 6 7 7 11 14 15 14 15 15 9 16 16 10 17 17 9 10 10 8 18 18 8 19 19 3 5 5 20 21 22 21 22 22 23 24 25 24 25 25 117.0747 115.5103 119.9937 120.0006 120.0057 113.5238 109.8229 109.6453 108.188 108.2652 107.1862 119.996 120.724 119.2799 119.9996 120.6574 119.3428 119.9823 120.0233 119.9944 120.0066 119.6649 120.3285 119.9977 116.1745 123.8277 125.7754 109.3358 124.8887 111.5525 111.5488 107.1702 112.2709 106.9742 106.9705 110.2427 108.1183 110.245 108.7206 110.7205 108.726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 13 13 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 4 4 16 16 4 4 17 17 1 1 10 10 1 1 9 9 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 11 11 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 20 21 22 3 5 23 24 25 11 14 15 11 14 15 9 16 9 16 10 17 10 17 2 3 2 3 2 3 8 18 8 18 8 19 8 19 6 18 6 18 7 19 7 19 -179.9962 -0.0099 63.2212 -63.2251 -179.9988 0.0053 -179.9399 -61.2742 -179.9984 61.2696 -90.0079 31.2429 148.7709 89.9961 -148.753 -31.225 -179.9863 0.1311 0.0096 -179.8729 179.9977 -0.1349 0.0017 179.8692 -177.6208 2.4334 60.2168 -119.7291 -55.6293 124.4249 -0.0157 -179.9641 179.8685 -0.0799 -0.007 179.9666 -179.8762 0.0973 179.9967 -0.0552 0.0104 179.9585 -179.9853 0.0432 0.0009 -179.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4762 LenP2D= 16243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.53D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00141 0.00148 0.00485 0.01779 0.01832 0.02103 0.02148 0.02153 0.02155 0.02160 0.02174 0.02219 0.02272 0.02677 0.04021 0.05628 0.06011 0.09349 0.09674 0.10220 0.10673 0.10696 0.12201 0.13220 0.14278 0.15467 0.15892 0.16016 0.16034 0.16074 0.16113 0.16236 0.16913 0.17891 0.20888 0.22117 0.22794 0.24218 0.24694 0.24901 0.25415 0.25838 0.29789 0.30681 0.32769 0.33990 0.34141 0.34208 0.34256 0.34320 0.34390 0.34424 0.34779 0.35154 0.35213 0.35319 0.35702 0.37811 0.42116 0.42389 0.43882 0.46000 0.46901 0.47703 0.48119 0.52324 0.55053 0.91140 RFO step: Lambda=-4.57953780D-09. 1 2 0.00131032 0.00000057 0.00000038 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 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 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 2.65424 2.76655 2.64128 2.80515 2.36634 2.89065 2.68652 2.66947 2.88081 2.08857 2.08130 2.65579 2.07109 2.67400 2.07217 2.68043 2.67588 2.06782 2.06756 2.09331 2.09321 2.07850 2.08420 2.07651 2.08424 2.04973 2.01575 2.10571 2.10964 2.06783 1.94168 1.92253 1.92805 1.86783 1.90433 1.89794 2.11028 2.08524 2.08759 2.11865 2.08636 2.07817 2.01253 2.17621 2.09444 2.09328 2.11964 2.07026 2.08186 2.08449 2.11684 2.14667 1.93660 2.19973 1.94388 1.94375 1.83520 1.91152 1.91402 1.91407 1.92173 1.82892 1.92469 1.94117 1.90472 1.94183 3.13872 -0.00303 1.07210 -1.06734 -3.13921 -0.02945 3.09217 -1.05966 3.13452 1.04322 -1.14404 0.92426 3.02139 1.99331 -2.22158 -0.12445 -3.13996 0.01554 0.00578 -3.12191 3.13863 -0.00460 -0.00712 3.13284 -1.76891 1.35197 2.41338 -0.74893 0.36266 -2.79965 -0.00083 3.14081 3.12684 -0.01470 0.00347 -3.13809 -3.13650 0.00512 3.13849 -0.00315 -0.00296 3.13859 -3.13977 0.00179 0.00166 -3.13997 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 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 -0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00005 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00003 0.00004 -0.00006 0.00000 -0.00005 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00005 0.00001 -0.00003 0.00006 0.00000 -0.00003 -0.00002 -0.00002 0.00007 0.00011 0.00147 0.00141 0.00147 0.00141 0.00138 0.00132 0.00164 0.00161 0.00155 0.00022 0.00029 -0.00001 0.00007 -0.00022 -0.00020 0.00000 0.00002 -0.00096 -0.00092 -0.00094 -0.00090 -0.00085 -0.00081 0.00001 -0.00002 -0.00007 -0.00009 0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00002 0.00000 0.00003 0.00005 0.00008 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00010 0.00003 0.00001 0.00002 0.00001 -0.00007 -0.00013 0.00015 0.00015 0.00015 -0.00006 -0.00001 0.00000 -0.00008 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00026 0.00020 0.00022 0.00016 0.00021 0.00015 0.00000 0.00004 0.00001 0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00009 0.00005 -0.00003 -0.00007 -0.00008 -0.00008 0.00006 0.00006 -0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00003 0.00006 -0.00006 0.00003 0.00002 0.00000 -0.00005 0.00000 0.00004 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00008 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00006 0.00006 0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00004 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00162 0.00155 0.00163 0.00135 0.00137 0.00133 0.00156 0.00158 0.00153 0.00021 0.00027 0.00001 0.00007 -0.00020 -0.00023 0.00001 -0.00003 -0.00070 -0.00072 -0.00073 -0.00075 -0.00065 -0.00067 0.00001 0.00002 -0.00005 -0.00004 -0.00004 -0.00007 0.00000 -0.00003 0.00004 0.00003 -0.00004 -0.00005 -0.00003 0.00000 0.00005 0.00008 2.65421 2.76651 2.64126 2.80517 2.36636 2.89061 2.68658 2.66941 2.88085 2.08859 2.08130 2.65574 2.07108 2.67404 2.07218 2.68047 2.67585 2.06782 2.06755 2.09331 2.09322 2.07850 2.08419 2.07650 2.08425 2.04974 2.01575 2.10566 2.10970 2.06782 1.94175 1.92253 1.92807 1.86781 1.90430 1.89790 2.11028 2.08518 2.08765 2.11866 2.08639 2.07813 2.01253 2.17623 2.09443 2.09329 2.11967 2.07022 2.08187 2.08446 2.11686 2.14665 1.93662 2.19972 1.94389 1.94376 1.83521 1.91150 1.91402 1.91406 1.92177 1.82891 1.92466 1.94122 1.90472 1.94179 3.13867 -0.00300 1.07209 -1.06735 -3.13922 -0.02946 3.09215 -1.05804 3.13608 1.04485 -1.14269 0.92564 3.02271 1.99487 -2.22000 -0.12292 -3.13975 0.01581 0.00579 -3.12184 3.13843 -0.00483 -0.00712 3.13281 -1.76961 1.35125 2.41265 -0.74968 0.36201 -2.80032 -0.00082 3.14083 3.12679 -0.01474 0.00343 -3.13816 -3.13650 0.00509 3.13852 -0.00313 -0.00299 3.13855 -3.13980 0.00180 0.00171 -3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.005227 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198917e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 8 12 11 13 11 5 6 7 11 14 15 9 16 10 17 9 10 18 19 20 21 22 23 24 25 1.4046 1.464 1.3977 1.4844 1.2522 1.5297 1.4216 1.4126 1.5245 1.1052 1.1014 1.4054 1.096 1.415 1.0965 1.4184 1.416 1.0942 1.0941 1.1077 1.1077 1.0999 1.1029 1.0988 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 5 5 6 4 4 4 11 11 14 4 4 9 4 4 10 1 1 9 6 6 8 7 7 8 2 2 3 1 1 1 20 20 21 2 2 2 23 23 24 1 2 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 12 12 12 13 13 13 13 13 13 12 13 6 7 7 11 14 15 14 15 15 9 16 16 10 17 17 9 10 10 8 18 18 8 19 19 3 5 5 20 21 22 21 22 22 23 24 25 24 25 25 117.4411 115.4937 120.6481 120.8732 118.4782 111.2499 110.1529 110.4693 107.0189 109.1099 108.7442 120.9101 119.4752 119.6099 121.3896 119.5397 119.0706 115.3095 124.6876 120.0028 119.936 121.4467 118.6173 119.282 119.4323 121.2857 122.9949 110.9589 126.0352 111.3763 111.3688 105.1491 109.5218 109.6654 109.6683 110.107 104.7892 110.2768 111.2211 109.1325 111.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 8 13 13 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 4 4 16 16 4 4 17 17 1 1 10 10 1 1 9 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 11 11 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 9 10 20 21 22 3 5 23 24 25 11 14 15 11 14 15 9 16 9 16 10 17 10 17 2 3 2 3 2 3 8 18 8 18 8 19 8 19 6 18 6 18 7 19 7 179.8354 -0.1738 61.4268 -61.1543 -179.8635 -1.6875 177.1682 -60.7143 179.595 59.7722 -65.5485 52.9564 173.1128 114.208 -127.287 -7.1307 -179.9064 0.8902 0.3312 -178.8721 179.8301 -0.2635 -0.4081 179.4983 -101.351 77.4621 138.2763 -42.9106 20.7786 -160.4083 -0.0473 179.9554 179.155 -0.8424 0.1985 -179.7995 -179.7083 0.2936 179.822 -0.1806 -0.1693 179.8281 -179.8953 0.1028 0.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,9,10,5,4,8,11,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s2s3s5;s1;s2;s5;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.718138 0.000000 6.112237 2.306536 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-0.00077 -0.00078 0.00000 -0.00034 -0.00053 -0.00001 0.00399 -0.00001 0.00020 0.00000 0.00007 0.00000 0.00000 0.00001 0.00040 -0.00011 0.00285 -0.00056 0.00157 -0.00070 -0.00012 -0.00360 0.00951 -0.00259 -0.02575 0.03715 -0.01091 0.00326 -0.04052 -0.05963 0.01208 -0.00442 0.00205 -0.00506 0.06867 0.01636 -0.04697 -0.04706 0.01976 0.05021 0.01497 0.04285 0.09982 0.00914 -0.00054 0.14006 -0.00556 0.00404 -0.00151 -0.10518 -0.09303 0.00574 0.06773 -0.32452 0.52131 -0.91741 -0.25967 0.32544 0.44471 -0.18149 -0.13537 0.38917 0.57316 0.69078 0.26235 -0.96089 -1.12368 -0.18475 0.11507 -0.80006 -0.04059 0.31260 -0.07989 -0.10484 0.36737 0.04514 0.26097 0.04037 -0.06273 -0.12993 0.16855 -0.01927 0.08034 0.14624 0.05221 0.07526 0.05806 -0.03291 0.19508 0.08951 0.14088 -0.07439 -0.08167 0.09953 -0.00366 -0.07807 -0.22203 0.10003 0.32999 -0.31615 0.11627 0.02709 -0.02264 -0.06357 0.23972 -0.11739 -0.10090 -0.05344 0.56951 -0.36990 -0.17995 0.35536 0.16186 0.01346 -0.10289 -1.39915 -0.27147 -0.07392 -0.24570 0.19205 -0.08186 -0.37072 -0.25577 0.64277 1.07868 0.35278 1.09711 0.97295 0.37471 -1.01169 -0.00548 0.43305 0.09284 -0.05264 -0.30252 -0.04435 0.13344 -0.18378 0.01815 0.51370 0.21236 -0.01303 -0.00004 0.02734 -0.17807 0.00126 -0.01182 0.00147 -0.00331 -0.01160 0.00216 0.00218 0.06145 0.00122 0.00049 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13220 0.85947 0.93901 0.87963 1.04555 1.13631 1.29324 0.20933 0.28829 0.45516 1.13232 0.85935 0.94949 0.86800 1.00148 1.25645 1.19569 0.13184 0.45609 0.37866 1.13249 0.85918 0.97625 0.84239 1.28873 1.01940 1.08718 0.42442 0.35539 0.21969 1.17430 0.81402 0.75370 0.34468 0.89106 0.91534 0.81670 -0.12452 -0.22754 0.10656 1.17415 0.81408 0.72268 0.72118 0.88669 0.94416 0.89971 0.10302 0.25669 0.17824 1.17436 0.81403 0.75392 0.52836 0.91720 0.92502 0.78847 0.10145 0.16143 0.21396 1.17436 0.81397 0.75147 0.54765 0.91812 0.91957 0.79338 0.11653 0.14813 0.24540 1.17438 0.81401 0.77872 0.26300 0.78052 0.96157 0.82924 -0.01774 -0.08473 0.15944 1.17430 0.81410 0.74908 0.52305 0.91892 0.91557 0.81611 0.06965 0.14019 0.23680 1.17426 0.81408 0.74758 0.50904 0.92651 0.91746 0.82114 0.07375 0.13904 0.25212 1.17459 0.81401 0.80750 0.21273 0.82844 0.74250 0.89221 0.04040 0.17499 0.07321 1.17428 0.81430 0.74869 0.67831 0.91274 0.78461 0.97019 0.19875 0.09599 0.18757 1.17427 0.81437 0.75080 0.65610 0.83533 0.96839 0.86545 0.13745 0.18985 0.13098 0.51094 0.23550 0.51096 0.23664 0.52068 0.24184 0.52152 0.24554 0.51587 0.23438 0.52052 0.23158 0.51680 0.26176 0.51660 0.25907 0.51667 0.23393 0.51442 0.24616 0.51621 0.24788 0.51437 0.24567 -0.7519 1.3476 1.4625 2.1261 -57.5007 -69.3202 -81.4540 7.0870 1.2438 2.2826 11.9243 0.1048 -12.0291 7.0870 1.2438 2.2826 -37.6498 -9.5201 3.3657 4.7424 42.1841 -17.8515 2.2114 -1.3316 -1.2490 -1.7194 -3163.9526 -375.2304 -286.9917 77.7073 105.1561 -22.8704 7.0020 -14.4594 0.3392 -672.0248 -713.8102 -111.5628 -8.1927 -6.9242 0.5752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,9,10,5,4,8,11,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s2s3s5;s1;s2;s5;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.107620 0.000000 6.793809 2.329773 0.000000 4.244766 3.334509 3.218426 0.000000 5.773953 2.408712 2.477504 1.529664 0.000000 3.686171 4.219133 3.327440 1.421645 2.564771 0.000000 3.763145 3.961833 4.452334 1.412621 2.559881 2.435515 0.000000 1.404564 5.783953 5.534910 2.843529 4.373191 2.444710 2.442830 0.000000 2.384982 5.373785 4.594533 2.459442 3.860741 1.405386 2.817390 1.418422 0.000000 2.498329 5.183425 5.480263 2.465775 3.868638 2.827838 1.415021 1.416013 2.454729 0.000000 6.474529 1.397706 1.252214 2.520753 1.524461 3.155095 3.575066 5.126876 4.453360 4.773070 0.000000 1.463995 7.865354 7.902786 5.147850 6.649521 4.895031 4.302184 2.451794 3.725168 2.888239 7.423676 0.000000 8.041276 1.484420 2.734136 4.597365 3.781332 5.235875 5.247258 6.804522 6.315605 6.335044 2.437849 8.826996 0.000000 6.227960 3.223697 2.693478 2.174011 1.105226 2.826211 3.318989 4.864915 4.168178 4.529543 2.128799 7.198044 4.486020 0.000000 6.264872 2.436155 3.311683 2.175139 1.101378 3.468926 2.649521 4.869612 4.632059 4.061559 2.153223 6.942299 3.913669 1.793568 0.000000 4.551958 4.306052 2.826294 2.180718 2.764525 1.095972 3.429526 3.436368 2.167563 3.923729 3.043016 5.856575 5.167267 2.733671 3.824666 0.000000 4.660538 3.856637 4.862811 2.173779 2.761606 3.432015 1.096548 3.432649 3.913914 2.170839 3.788934 4.955477 5.198748 3.589267 2.392675 4.339303 0.000000 2.561708 6.198470 5.106416 3.458601 4.748873 2.185650 3.911439 2.167041 1.094243 3.436255 5.196715 4.022428 7.009658 4.927494 5.608622 2.517881 5.007912 0.000000 2.792203 5.874602 6.447070 3.447888 4.732091 3.921793 2.172759 2.193454 3.454687 1.094103 5.649548 2.588212 7.012795 5.435494 4.729501 5.017676 2.485467 4.348633 0.000000 2.133670 8.047942 8.195807 5.200078 6.643130 5.127162 4.228252 2.777279 4.096607 2.875384 7.605973 1.107730 9.141247 7.130064 6.817774 6.130820 4.749582 4.522806 2.382448 0.000000 2.133539 7.547242 7.838118 5.199707 6.643583 5.124939 4.226706 2.775208 4.093578 2.873768 7.291982 1.107680 8.424403 7.337302 6.852025 6.123968 4.746528 4.518749 2.381479 1.809439 0.000000 2.048089 8.857746 8.766160 6.127724 7.647192 5.717707 5.368602 3.328902 4.432830 3.961009 8.376219 1.099896 9.760396 8.152575 7.995830 6.600007 6.052052 4.489317 3.681987 1.804683 1.804674 0.000000 7.615415 2.132031 2.733824 4.621762 4.118724 5.016634 5.282200 6.479903 5.949128 6.185529 2.731853 8.445591 1.102911 4.859743 4.453392 4.927975 5.410725 6.536800 6.891531 8.884191 8.023429 9.308836 0.000000 8.593655 2.060024 3.799269 5.259821 4.467107 6.050601 5.678026 7.380020 7.063893 6.754787 3.316850 9.234266 1.098841 5.252480 4.358691 6.108860 5.446077 7.822705 7.294633 9.520136 8.726025 10.189325 1.816925 0.000000 8.797311 2.134182 2.702817 5.166337 4.148062 5.708005 5.997760 7.534747 6.890347 7.144035 2.727637 9.677985 1.102932 4.617294 4.347628 5.445235 5.984326 7.513222 7.892129 9.976988 9.349592 10.601621 1.797291 1.817353 0.000000 1.9541487 0.3329472 0.3199268 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4782 LenP2D= 16282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.879798633444 -612.858122555733 0.021676077711 -613.034258043806 -0.176135488073 -613.011362256325 0.022895787481 -613.115465875636 -0.104103619311 -613.130587818119 -0.015121942483 -613.130935036785 -0.000347218666 -613.131132554726 -0.000197517941 -613.131138187804 -0.000005633078 -613.131120142857 0.000018044947 -613.131120050886 0.000000091970 -613.131120320381 -0.000000269495 -613.131120343086 -0.000000022705 -613.131120354583 -0.000000011497 -613.131120355418 -0.000000000835 -613.131120355462 -0.000000000044 -613.131120355452 0.000000000010 -613.131120355 17 6.110962290409e+02 -2.946518815224e+03 9.654702778234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95805868e-01 5.30175068e-01 5.75407300e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023347737 -0.023680146 -0.013953127 -0.006423741 -0.004778682 0.019851395 0.001345005 0.010486886 -0.038647644 -0.013068056 0.001944213 0.005133110 -0.003002232 -0.001059158 0.006400807 0.006535708 -0.004003255 -0.003247168 0.001346333 0.000394590 -0.000249869 -0.007305998 0.011514576 0.005423508 0.002426406 -0.016550136 -0.006200601 -0.011281546 0.017079555 0.008517583 0.018166866 -0.009768904 0.029316052 0.018580320 0.005714512 -0.003552718 -0.020228408 0.005034103 -0.011831052 -0.005108930 -0.004011461 0.003374131 -0.005080932 0.001633052 0.004915578 -0.003796622 -0.004812637 -0.000473525 -0.003797589 0.004538211 0.002599272 0.005237733 -0.003018019 -0.002393011 0.006680520 0.002318251 -0.001123010 -0.002844116 0.005638849 0.006958459 -0.004966640 0.007924346 -0.000369054 0.003775001 -0.004707593 -0.002584695 0.001165295 0.004673783 -0.006099826 -0.002300824 -0.001432067 0.005946205 0.000598709 -0.001072868 -0.007710797 0.038647644 0.010082956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.145952364370 -613.145961734512 -0.000009370142 -613.145961654947 0.000000079565 -613.145961772070 -0.000000117123 -613.145961783594 -0.000000011524 -613.145961786810 -0.000000003215 -613.145961786941 -0.000000000131 -613.145961786959 -0.000000000018 -613.145961787 8 6.102077683845e+02 -2.925880657853e+03 9.557061903951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.807915 -18.791630 -18.759517 -10.027904 -9.963362 -9.951078 -9.949593 -9.916582 -9.915619 -9.908410 -9.906814 -9.903392 -9.901528 -1.007022 -0.966988 -0.929161 -0.779348 -0.719521 -0.680676 -0.671664 -0.645411 -0.612646 -0.553413 -0.529773 -0.505240 -0.478764 -0.449353 -0.434588 -0.429541 -0.412410 -0.411338 -0.408130 -0.396562 -0.377614 -0.375030 -0.372261 -0.357378 -0.341864 -0.332369 -0.314370 -0.310218 -0.303949 -0.278631 -0.272507 -0.257598 -0.227865 -0.225986 -0.189804 -0.049249 -0.037922 -0.020899 0.041934 0.044993 0.088628 0.091627 0.096814 0.100749 0.120110 0.130893 0.142996 0.152650 0.156923 0.166386 0.167819 0.169940 0.171190 0.179161 0.189242 0.195227 0.204951 0.212424 0.221786 0.231245 0.241260 0.244920 0.270463 0.280713 0.292338 0.297658 0.303557 0.309261 0.316951 0.330551 0.336073 0.341982 0.358507 0.374046 0.384575 0.389510 0.396229 0.404174 0.414291 0.427653 0.430529 0.441580 0.450413 0.469531 0.485530 0.502961 0.516444 0.532707 0.549983 0.595880 0.623475 0.646974 0.652615 0.662676 0.696281 0.723226 0.747142 0.769419 0.782083 0.806291 0.822663 0.834579 0.844255 0.866018 0.882625 0.920398 0.940643 0.975759 0.989874 0.999516 1.031391 1.042149 1.043413 1.051392 1.067727 1.073058 1.093734 1.099944 1.135866 1.159304 1.201263 1.287314 1.339421 1.373224 1.468729 1.647499 1.689541 1.785271 22.272305 22.435221 22.502581 22.511771 22.538982 22.577707 22.623327 22.661607 22.709295 22.783202 41.497304 41.528666 41.559304 29.116202 29.116526 29.117191 15.957407 15.957264 15.958359 15.958541 15.955058 15.955915 15.955032 15.954759 15.954896 15.954564 2.492191 2.539091 2.826374 1.522163 1.575505 1.604763 1.674105 1.620615 1.683247 1.440396 1.662833 1.734000 1.399773 1.430414 1.343661 1.333151 1.161043 1.690648 1.576854 1.234112 1.387250 1.376384 1.357115 1.441639 1.445923 1.141378 1.635682 1.621275 2.067777 2.022975 1.579708 2.304498 2.083410 1.452633 1.729586 2.169033 1.377966 1.781093 1.920673 1.926599 1.258614 1.264362 1.525485 1.408601 1.378237 1.593608 1.206855 1.499645 1.286779 1.281383 1.188557 1.497534 1.184638 1.246936 1.683111 1.711735 1.482682 1.339874 1.264210 1.118284 1.332413 1.314521 1.776488 1.441982 1.679442 1.579957 1.874652 1.942265 1.457093 1.603998 1.681779 1.490220 1.778308 1.953374 1.754773 2.103504 1.780644 1.862422 1.918074 1.906125 1.662254 2.036740 2.220621 1.896064 1.943633 1.973827 2.816908 2.196665 2.000020 2.255062 3.273782 2.135238 2.719175 2.103992 2.162231 2.507978 2.661909 2.572339 2.762782 2.532707 2.661529 2.820558 2.727403 2.885860 2.806378 2.747045 3.047042 2.922716 2.939054 2.902015 2.621804 2.559237 2.587207 2.939208 2.718245 2.782369 2.755182 2.707978 2.690420 2.804848 2.591512 2.742994 2.780565 2.835739 2.986683 5.089685 5.286623 5.383539 57.410143 57.401766 57.391089 57.391093 57.407030 57.407942 57.401174 57.383804 57.397193 57.383054 105.849061 105.843922 105.841580 6.102077683845D+02 PT3825.900S 2017-06-16T23:03:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.238202 -0.229361 -0.205121 0.535692 -0.700591 -0.378206 -0.428569 0.341599 -0.357746 -0.374985 0.239420 -0.565428 -0.523000 0.253564 0.252401 0.237485 0.232941 0.249750 0.247894 0.221441 0.224337 0.249398 0.239414 0.235913 0.239958 0.00000 -9.95108 -9.94959 -9.91658 -9.91562 -9.90841 -9.90681 -9.90339 -9.90153 -1.00702 -0.96699 -0.92916 -0.77935 -0.71952 -0.68068 -0.67166 -0.64541 -0.61265 -0.55341 -0.52977 -0.50524 -0.47876 -0.44935 -0.43459 -0.42954 -0.41241 -0.41134 -0.40813 -0.39656 -0.37761 -0.37503 -0.37226 -0.35738 -0.34186 -0.33237 -0.31437 -0.31022 -0.30395 -0.27863 -0.27251 -0.25760 -0.22786 -0.22599 -0.18980 -0.04925 -0.03792 -0.02090 0.04193 0.04499 0.08863 0.09163 0.09681 0.10075 0.12011 0.13089 0.14300 0.15265 0.15692 0.16639 0.16782 0.16994 0.17119 0.17916 0.18924 0.19523 0.20495 0.21242 0.22179 0.23124 0.24126 0.24492 0.27046 0.28071 0.29234 0.29766 0.30356 0.30926 0.31695 0.33055 0.33607 0.34198 0.35851 0.37405 0.38457 0.38951 0.39623 0.40417 0.41429 0.42765 0.43053 0.44158 0.45041 0.46953 0.48553 0.50296 0.51644 0.53271 0.54998 0.59588 0.62347 0.64697 0.65261 0.66268 0.69628 0.72323 0.74714 0.76942 0.78208 0.80629 0.82266 0.83458 0.84426 0.86602 0.88262 0.92040 0.94064 0.97576 0.98987 0.99952 1.03139 1.04215 1.04341 1.05139 1.06773 1.07306 1.09373 1.09994 1.13587 1.15930 1.20126 1.28731 1.33942 1.37322 1.46873 1.64750 1.68954 1.78527 22.27230 22.43522 22.50258 22.51177 22.53898 22.57771 22.62333 22.66161 22.70930 22.78320 41.49730 41.52867 41.55930 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 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85936 0.94552 0.90152 1.03082 1.13885 1.25885 0.23257 0.32191 0.44508 1.13244 0.85925 0.95649 0.88295 1.12219 1.13051 1.15484 0.32824 0.32299 0.37097 1.13254 0.85916 0.97646 0.85535 1.15137 1.12368 1.10087 0.40541 0.31994 0.31985 1.17438 0.81405 0.75229 0.39282 0.86039 0.89021 0.83523 -0.07773 -0.14885 0.05928 1.17420 0.81414 0.72284 0.72884 0.86329 0.96224 0.88079 0.09073 0.25638 0.14470 1.17439 0.81406 0.75271 0.55304 0.89994 0.90067 0.81055 0.08867 0.18758 0.15643 1.17440 0.81402 0.75148 0.56137 0.89417 0.89105 0.82223 0.11760 0.15107 0.23819 1.17448 0.81404 0.77676 0.32122 0.76638 0.92768 0.83143 -0.00944 -0.04232 0.12097 1.17435 0.81410 0.75005 0.54303 0.90181 0.88569 0.83881 0.07503 0.14173 0.22318 1.17432 0.81415 0.74624 0.52228 0.90442 0.89715 0.83594 0.09380 0.16323 0.19669 1.17470 0.81394 0.81000 0.25245 0.79750 0.78112 0.83992 0.09998 0.06869 0.08430 1.17435 0.81432 0.74817 0.68639 0.88150 0.79427 0.95934 0.17616 0.10783 0.19604 1.17437 0.81434 0.75180 0.67180 0.83924 0.97469 0.81528 0.14005 0.20335 0.12093 0.50636 0.25204 0.50980 0.25422 0.51307 0.22889 0.51622 0.25310 0.51147 0.23824 0.51574 0.24478 0.51173 0.26811 0.51173 0.26792 0.51309 0.24174 0.50976 0.24567 0.51320 0.25482 0.50959 0.24854 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.266818 -0.260863 -0.244641 0.447936 -0.638155 -0.338042 -0.415588 0.318787 -0.347788 -0.348215 0.277402 -0.538376 -0.505826 0.241599 0.235980 0.258043 0.230675 0.250290 0.239483 0.220163 0.220351 0.245176 0.244578 0.231977 0.241874 0.00000 1.89946952e-01 1.19809346e+00 3.71187928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4828 3.0452 0.9435 3.2244 -62.8998 -74.8775 -75.8315 1.5104 1.1315 -1.9293 8.3031 -3.6746 -4.6286 1.5104 1.1315 -1.9293 14.5160 18.4088 -8.9791 24.7495 63.6620 -15.0420 -5.8117 7.3048 -1.7915 14.0729 -3066.3103 -508.7015 -361.3572 -85.7782 102.9045 -149.8789 -6.3193 35.9177 -8.7826 -672.3475 -651.9953 -138.0003 -59.8651 -4.2087 -46.9290 0 -613.1459618 9.723E-9 1.043E-5 6.1731843,-2.7319577,-3.4412265,1.1229144,0.8412135,-1.4344172 C01 [X(C10H12O3)] 0.189947 1.1980935 0.3711879 @ -0.000004262 0.000012696 0.000005420 0.000001111 -0.000005721 0.000007355 0.000000020 -0.000007622 -0.000009217 -0.000013527 0.000042757 0.000021703 0.000029290 -0.000017771 -0.000002467 0.000024284 -0.000011770 -0.000018535 -0.000014287 -0.000025907 -0.000001073 0.000017781 0.000015772 0.000003759 -0.000024210 -0.000011571 0.000001318 0.000012475 -0.000003773 -0.000006420 -0.000007351 0.000007637 -0.000000906 -0.000007038 -0.000009426 -0.000002810 -0.000002969 0.000002094 -0.000005920 -0.000001298 -0.000002980 -0.000001333 -0.000004180 -0.000003540 -0.000000825 -0.000002920 0.000002910 -0.000003738 0.000000472 -0.000000201 0.000001526 0.000004924 0.000005687 -0.000004271 -0.000003960 -0.000000194 0.000002724 -0.000000292 0.000002549 0.000003292 -0.000001355 0.000005966 0.000003307 -0.000001094 0.000005581 0.000002253 -0.000000979 -0.000000269 0.000001218 -0.000000132 -0.000002312 0.000002938 -0.000000502 -0.000000591 0.000000701 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,9,10,5,4,8,11,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s2s3s5;s1;s2;s5;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000090266 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,6,7,9,10,5,4,8,11,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s2s3s5;s1;s2;s5;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28384.inp" -scrdir="/scratch/" chk=000090266-Freq.chk nprocshared=8 mem=31GB #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 000090266 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 16 16 16 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 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 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 (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| 0.000118 0.000034 0.102379 0.034500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.335388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.8207734407 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,9,10,5,4,8,11,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s2s3s5;s1;s2;s5;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.107620 0.000000 6.793808 2.329773 0.000000 4.244766 3.334509 3.218425 0.000000 5.773953 2.408711 2.477504 1.529664 0.000000 3.686170 4.219133 3.327440 1.421644 2.564771 0.000000 3.763145 3.961833 4.452334 1.412621 2.559881 2.435515 0.000000 1.404563 5.783953 5.534910 2.843528 4.373191 2.444709 2.442830 0.000000 2.384982 5.373785 4.594533 2.459442 3.860741 1.405386 2.817390 1.418422 0.000000 2.498328 5.183425 5.480262 2.465774 3.868638 2.827837 1.415021 1.416013 2.454728 0.000000 6.474528 1.397706 1.252214 2.520753 1.524461 3.155095 3.575066 5.126875 4.453360 4.773070 0.000000 1.463995 7.865354 7.902785 5.147850 6.649521 4.895031 4.302184 2.451795 3.725168 2.888239 7.423676 0.000000 8.041275 1.484420 2.734136 4.597364 3.781331 5.235875 5.247258 6.804522 6.315605 6.335043 2.437848 8.826995 0.000000 6.227960 3.223696 2.693478 2.174012 1.105225 2.826211 3.318989 4.864915 4.168179 4.529543 2.128799 7.198044 4.486019 0.000000 6.264872 2.436155 3.311683 2.175139 1.101378 3.468926 2.649521 4.869612 4.632059 4.061559 2.153223 6.942298 3.913668 1.793568 0.000000 4.551958 4.306052 2.826295 2.180717 2.764525 1.095972 3.429525 3.436367 2.167563 3.923728 3.043016 5.856575 5.167267 2.733671 3.824665 0.000000 4.660537 3.856636 4.862810 2.173779 2.761606 3.432015 1.096547 3.432649 3.913914 2.170839 3.788934 4.955477 5.198747 3.589267 2.392674 4.339302 0.000000 2.561708 6.198470 5.106417 3.458602 4.748873 2.185650 3.911440 2.167041 1.094243 3.436254 5.196715 4.022427 7.009658 4.927495 5.608623 2.517881 5.007912 0.000000 2.792203 5.874602 6.447069 3.447888 4.732092 3.921793 2.172759 2.193455 3.454687 1.094104 5.649548 2.588212 7.012795 5.435494 4.729501 5.017676 2.485467 4.348633 0.000000 2.133670 8.047942 8.195806 5.200077 6.643130 5.127161 4.228251 2.777279 4.096607 2.875384 7.605972 1.107730 9.141246 7.130064 6.817773 6.130819 4.749582 4.522805 2.382448 0.000000 2.133539 7.547242 7.838117 5.199706 6.643584 5.124939 4.226706 2.775208 4.093578 2.873768 7.291982 1.107680 8.424402 7.337302 6.852025 6.123968 4.746528 4.518749 2.381479 1.809439 0.000000 2.048089 8.857746 8.766159 6.127724 7.647192 5.717707 5.368602 3.328903 4.432830 3.961009 8.376218 1.099896 9.760395 8.152576 7.995830 6.600007 6.052052 4.489317 3.681987 1.804683 1.804673 0.000000 7.615415 2.132032 2.733824 4.621763 4.118724 5.016635 5.282201 6.479904 5.949128 6.185529 2.731853 8.445591 1.102911 4.859743 4.453392 4.927976 5.410725 6.536801 6.891531 8.884191 8.023429 9.308836 0.000000 8.593654 2.060024 3.799269 5.259821 4.467107 6.050601 5.678026 7.380020 7.063893 6.754786 3.316850 9.234266 1.098841 5.252480 4.358691 6.108860 5.446077 7.822705 7.294633 9.520136 8.726024 10.189325 1.816925 0.000000 8.797311 2.134183 2.702817 5.166337 4.148063 5.708006 5.997760 7.534747 6.890348 7.144035 2.727637 9.677985 1.102933 4.617295 4.347628 5.445236 5.984326 7.513223 7.892129 9.976988 9.349592 10.601621 1.797291 1.817353 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,9,10,5,4,8,11,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s2s3s5;s1;s2;s5;s5;s6;s7;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9541489 0.3329472 0.3199268 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= 5253 NPrTT= 26874 LenC2= 4782 LenP2D= 16282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.913550832028 -612.871320097138 0.042230734889 -613.038965883035 -0.167645785896 -613.032360799882 0.006605083153 -613.123498800301 -0.091138000419 -613.145174711289 -0.021675910988 -613.145559075183 -0.000384363894 -613.145847439076 -0.000288363893 -613.145856027986 -0.000008588911 -613.145925647160 -0.000069619174 -613.145925468219 0.000000178941 -613.145925838580 -0.000000370361 -613.145925845635 -0.000000007054 -613.145925872730 -0.000000027096 -613.145925874632 -0.000000001902 -613.145925874675 -0.000000000043 -613.145925874686 -0.000000000011 -613.145925874693 -0.000000000007 -613.145925875 18 6.102079536740e+02 -2.925881119099e+03 9.557064661100e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.56D+02 8.70D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 8.04D+01 2.93D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.98D-01 8.12D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.71D-04 1.82D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.76D-08 9.40D-06. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.13D-12 9.35D-08. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.87D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.177 4.801 109.927 10.302 -8.481 80.714 253.644 10.853 234.392 32.817 -37.241 134.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.200S 2017-06-16T23:05:13.000+02:00 -18.80791 -18.79163 -18.75951 -10.02790 -9.96335 -9.95108 -9.94959 -9.91658 -9.91562 -9.90841 -9.90681 -9.90339 -9.90152 -1.00702 -0.96699 -0.92916 -0.77933 -0.71952 -0.68068 -0.67166 -0.64541 -0.61265 -0.55341 -0.52977 -0.50524 -0.47875 -0.44935 -0.43459 -0.42954 -0.41241 -0.41134 -0.40813 -0.39656 -0.37761 -0.37503 -0.37226 -0.35738 -0.34186 -0.33237 -0.31437 -0.31022 -0.30395 -0.27863 -0.27251 -0.25760 -0.22786 -0.22598 -0.18980 -0.04924 -0.03792 -0.02090 0.04194 0.04500 0.08863 0.09163 0.09681 0.10075 0.12012 0.13089 0.14300 0.15265 0.15693 0.16639 0.16783 0.16995 0.17120 0.17917 0.18925 0.19523 0.20495 0.21242 0.22181 0.23126 0.24127 0.24493 0.27047 0.28071 0.29232 0.29767 0.30357 0.30926 0.31695 0.33058 0.33607 0.34202 0.35853 0.37404 0.38460 0.38955 0.39626 0.40420 0.41431 0.42768 0.43054 0.44159 0.45040 0.46958 0.48551 0.50297 0.51646 0.53271 0.54998 0.59589 0.62348 0.64701 0.65263 0.66271 0.69626 0.72322 0.74715 0.76943 0.78209 0.80629 0.82269 0.83457 0.84428 0.86603 0.88262 0.92039 0.94063 0.97575 0.98987 0.99951 1.03138 1.04216 1.04341 1.05139 1.06773 1.07307 1.09374 1.09995 1.13586 1.15929 1.20126 1.28731 1.33943 1.37322 1.46874 1.64751 1.68956 1.78527 22.27231 22.43522 22.50259 22.51177 22.53899 22.57772 22.62333 22.66161 22.70930 22.78321 41.49731 41.52867 41.55931 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.266867 -0.260873 -0.244637 0.448051 -0.638291 -0.338109 -0.415657 0.318904 -0.347765 -0.348251 0.277438 -0.538344 -0.505801 0.241636 0.235989 0.258093 0.230661 0.250278 0.239469 0.220151 0.220341 0.245172 0.244572 0.231966 0.241873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.266867 -0.260873 -0.244637 0.448051 -0.160665 -0.080016 -0.184995 0.318904 -0.097487 -0.108781 0.277438 0.147320 0.212610 0.00000 -2.79571799e-01 -1.22873298e+00 1.46991222e-01 1.62177289e+02 4.80107391e+00 1.09926695e+02 1.03015126e+01 -8.48096628e+00 8.07135866e+01 -7.2632 -5.0606 -0.9040 -0.0007 0.0004 0.0005 16.2872 25.9990 60.9708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8174 25.9435 60.9638 90.6199 99.5199 145.2711 193.6094 197.5064 235.4334 255.8673 311.4419 341.7969 394.7772 411.6119 415.2228 500.0604 520.8502 590.6622 630.6102 683.5922 711.7430 753.6447 793.2843 809.8918 822.6799 851.8240 930.9203 937.8547 966.8525 975.0575 989.4165 1003.7244 1096.9236 1112.8646 1112.9592 1121.3035 1148.2903 1157.0785 1180.7238 1203.3629 1230.2891 1232.6079 1286.3327 1312.1460 1386.5756 1417.8499 1422.2126 1436.4863 1452.0006 1453.3250 1463.7423 1466.6043 1473.0130 1501.6991 1585.8501 1622.8313 1642.1464 2957.4217 3004.9347 3016.5607 3044.3427 3096.9973 3107.4011 3123.9365 3127.8213 3138.2924 3149.6306 3161.6337 3168.3833 3.8642 4.6234 4.3015 1.3736 2.2745 4.1174 3.6038 3.6864 1.2955 2.8750 3.6484 5.0878 2.5160 4.3542 3.2584 3.5129 3.0588 4.8767 6.6460 5.1331 3.5957 4.7770 2.8464 2.2108 1.8390 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