Gaussian 09 GINC-KIMIK2034 CBGUSER 000094401 EM64L-G09RevD.01 21-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 192.12659999999994 0 1 AuxInfo=1/0/N:13,8,14,15,11,12,4,5,6,7,9,10,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25OO1O1C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s2s4;s3s6s9;s5;s6;s8;s11;s12s14;s8;s8;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24833.inp" -scrdir="/scratch/" chk=000094401.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094401 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 12 12 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 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 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 R26 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 11 11 12 12 13 13 13 14 14 15 7 25 9 10 7 8 9 6 7 11 10 12 13 16 17 10 14 18 15 19 20 21 22 15 23 24 1.3822 0.9704 1.2234 1.2211 1.3484 1.5029 1.49 1.4004 1.4798 1.406 1.4682 1.4008 1.5148 1.0966 1.0963 1.4977 1.3982 1.0877 1.3918 1.0865 1.0949 1.0952 1.0953 1.3909 1.0862 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 6 6 7 5 5 10 1 1 4 4 4 4 13 13 16 2 2 4 3 3 6 5 5 14 6 6 15 8 8 8 20 20 21 11 11 15 12 12 14 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 25 8 9 9 7 11 11 10 12 12 4 5 5 13 16 17 16 17 17 4 10 10 6 9 9 14 18 18 15 19 19 20 21 22 21 22 22 15 23 23 14 24 24 109.3195 126.3884 119.1285 114.4819 120.9382 117.5686 121.4932 119.1471 121.5638 119.2891 123.2769 113.9075 122.815 111.5713 110.9409 110.4947 109.7289 109.2823 104.5867 123.3408 117.6243 119.0347 123.0019 118.0656 118.9324 121.1606 121.2245 117.6148 119.7576 121.3046 118.9378 110.1695 111.4541 111.437 107.7762 107.7765 108.0763 120.1661 119.8552 119.9788 119.7833 120.1073 120.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 8 8 9 9 7 7 7 9 9 9 7 7 8 8 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 10 10 4 4 4 16 16 16 17 17 17 2 2 4 4 5 5 18 18 6 6 19 19 11 11 23 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 4 5 1 5 1 5 13 16 17 13 16 17 2 10 2 10 10 12 10 12 1 4 1 4 14 18 14 18 3 9 3 9 15 19 15 19 20 21 22 20 21 22 20 21 22 3 6 3 6 15 23 15 23 14 24 14 24 12 24 12 24 -4.1589 175.5763 -1.3266 178.9615 179.0914 -0.6205 89.9961 -147.323 -31.7974 -90.405 32.2758 147.8014 -179.0595 0.7817 1.3103 -178.8485 0.0419 -179.9714 -179.9908 -0.0041 -179.5264 0.2101 0.5075 -179.7559 0.0002 -179.9759 179.9673 -0.0088 -179.8195 0.1421 0.1935 -179.8449 0.0101 -179.9864 179.9968 0.0003 -179.7482 60.6605 -60.1675 56.88 -62.7114 176.4607 -57.2566 -176.8479 62.3241 -0.7294 179.3071 179.4203 -0.5432 -0.0023 -179.9885 179.9746 -0.0116 -0.012 179.997 179.9846 -0.0064 0.0082 179.9991 179.9945 -0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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= 6105 NPrTT= 31720 LenC2= 5675 LenP2D= 19605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.43D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00489 0.00909 0.01312 0.01517 0.01628 0.01730 0.01823 0.01949 0.02061 0.02091 0.02134 0.02159 0.02176 0.02204 0.02235 0.03448 0.04114 0.04452 0.05545 0.05629 0.05793 0.09405 0.12863 0.15061 0.15451 0.15976 0.16000 0.16004 0.16010 0.16058 0.16511 0.21222 0.21981 0.22566 0.23231 0.24322 0.24626 0.24986 0.25071 0.25117 0.25409 0.27303 0.29644 0.31913 0.32395 0.33452 0.34082 0.34165 0.34215 0.34244 0.34554 0.35086 0.35215 0.35251 0.35308 0.35958 0.36490 0.41505 0.41675 0.44769 0.45728 0.46670 0.48092 0.48791 0.53191 0.54984 0.84284 0.93862 RFO step: Lambda=-5.89224208D-08. 1 2 3 0.00153494 0.00000166 0.00000000 0.00000135 0.00000013 0.00000013 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 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 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 2.63446 1.87341 2.40111 2.38399 2.62054 2.86993 2.77669 2.69702 2.78247 2.67594 2.82148 2.67358 2.93677 2.08619 2.10190 2.94089 2.66919 2.06514 2.66622 2.06914 2.08795 2.08520 2.09022 2.67521 2.06959 2.06891 1.93467 2.14083 2.08658 2.05517 2.08084 2.08637 2.11597 2.10220 2.09237 2.08861 2.13454 1.97704 2.17159 1.96710 1.87841 1.94583 1.89328 1.92259 1.85165 2.13049 2.08287 2.06982 2.13534 2.09271 2.05514 2.09579 2.07900 2.10839 2.10063 2.06126 2.12130 1.93206 1.91851 1.95830 1.88316 1.88778 1.88170 2.10174 2.08832 2.09313 2.08946 2.09698 2.09674 0.02100 -3.12421 0.01512 -3.12245 3.11833 -0.01924 1.50895 -2.68743 -0.66370 -1.59492 0.49188 2.51562 -3.11600 0.02295 -0.01092 3.12804 0.00376 -3.13858 -3.14029 0.00056 -3.13244 0.00545 0.01165 -3.13364 -0.00121 3.14139 3.13787 -0.00271 -3.13912 0.00097 0.00322 -3.13988 0.00066 -3.14120 3.14151 -0.00035 3.13729 1.05855 -1.03513 1.05912 -1.01962 -3.11330 -0.96056 -3.03929 1.15021 -0.01819 3.12487 3.12596 -0.01416 0.00067 -3.14083 3.14123 -0.00027 -0.00121 3.14061 3.14066 -0.00071 0.00055 -3.14127 -3.14114 0.00023 0.00006 0.00001 -0.00009 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00007 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00005 -0.00009 0.00010 0.00002 0.00011 0.00003 0.00005 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00005 -0.00006 0.00040 0.00004 -0.00001 0.00004 0.00003 -0.00001 0.00003 0.00006 -0.00004 0.00001 -0.00001 -0.00001 -0.00014 0.00004 0.00011 -0.00015 0.00002 0.00013 0.00010 -0.00001 -0.00009 -0.00012 -0.00003 0.00016 0.00025 -0.00023 -0.00013 -0.00013 0.00010 0.00013 0.00018 -0.00001 -0.00016 0.00002 -0.00003 0.00001 -0.00003 -0.00010 0.00013 0.00000 -0.00010 0.00010 -0.00011 0.00004 0.00032 -0.00003 -0.00005 -0.00018 0.00004 -0.00006 0.00002 -0.00002 -0.00003 0.00005 -0.00081 -0.00081 -0.00010 -0.00011 0.00012 0.00011 -0.00145 -0.00161 -0.00167 -0.00166 -0.00182 -0.00188 -0.00018 -0.00008 0.00002 0.00012 0.00002 -0.00002 0.00007 0.00002 -0.00009 -0.00009 -0.00014 -0.00013 -0.00003 -0.00002 0.00001 0.00002 -0.00025 0.00001 -0.00020 0.00005 0.00000 0.00000 -0.00005 -0.00004 -0.00076 -0.00068 -0.00068 -0.00054 -0.00046 -0.00047 -0.00067 -0.00059 -0.00060 0.00037 0.00012 0.00027 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00004 -0.00009 -0.00008 -0.00005 0.00000 -0.00013 -0.00001 -0.00005 -0.00001 -0.00013 0.00002 -0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00000 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00003 0.00003 -0.00002 0.00003 0.00003 -0.00004 0.00008 -0.00006 -0.00002 0.00005 -0.00011 0.00006 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00033 0.00018 0.00024 -0.00032 0.00044 -0.00013 -0.00087 -0.00083 -0.00087 -0.00106 -0.00103 -0.00106 -0.00006 -0.00013 0.00012 0.00006 -0.00001 -0.00006 -0.00004 -0.00009 -0.00032 0.00021 -0.00029 0.00023 0.00011 0.00000 0.00009 -0.00002 -0.00016 -0.00023 -0.00011 -0.00018 0.00005 0.00005 0.00000 0.00000 -0.00079 -0.00078 -0.00082 -0.00083 -0.00082 -0.00086 -0.00081 -0.00081 -0.00085 0.00017 0.00024 0.00024 0.00030 -0.00009 -0.00006 0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00002 0.00001 0.00018 0.00001 -0.00017 0.00001 -0.00004 0.00011 -0.00010 0.00003 -0.00004 -0.00005 -0.00013 0.00002 -0.00004 0.00002 -0.00009 0.00044 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00008 0.00000 -0.00001 -0.00001 -0.00012 0.00002 0.00011 -0.00015 0.00000 0.00015 0.00005 -0.00001 -0.00004 -0.00016 -0.00003 0.00019 0.00022 -0.00019 -0.00016 -0.00011 0.00013 0.00009 0.00026 -0.00008 -0.00018 0.00008 -0.00014 0.00007 -0.00002 -0.00008 0.00010 -0.00001 -0.00008 0.00009 -0.00014 0.00006 0.00034 -0.00003 -0.00007 -0.00017 0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00114 -0.00063 0.00014 -0.00043 0.00056 -0.00002 -0.00232 -0.00245 -0.00254 -0.00272 -0.00285 -0.00295 -0.00025 -0.00021 0.00014 0.00018 0.00001 -0.00009 0.00003 -0.00007 -0.00041 0.00012 -0.00043 0.00010 0.00008 -0.00002 0.00010 0.00000 -0.00041 -0.00022 -0.00031 -0.00012 0.00005 0.00005 -0.00005 -0.00004 -0.00155 -0.00146 -0.00151 -0.00137 -0.00128 -0.00133 -0.00149 -0.00140 -0.00145 0.00055 0.00036 0.00050 0.00032 -0.00007 -0.00005 0.00003 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00003 0.00003 2.63465 1.87343 2.40094 2.38401 2.62050 2.87004 2.77658 2.69705 2.78242 2.67589 2.82135 2.67360 2.93673 2.08621 2.10180 2.94133 2.66919 2.06514 2.66622 2.06915 2.08792 2.08521 2.09026 2.67513 2.06959 2.06890 1.93466 2.14071 2.08660 2.05528 2.08069 2.08637 2.11612 2.10225 2.09236 2.08858 2.13439 1.97701 2.17178 1.96733 1.87821 1.94568 1.89317 1.92272 1.85173 2.13075 2.08279 2.06964 2.13542 2.09256 2.05520 2.09578 2.07892 2.10849 2.10062 2.06118 2.12138 1.93192 1.91857 1.95864 1.88314 1.88771 1.88153 2.10177 2.08826 2.09315 2.08946 2.09696 2.09677 0.01985 -3.12484 0.01526 -3.12288 3.11889 -0.01925 1.50663 -2.68988 -0.66624 -1.59764 0.48903 2.51268 -3.11625 0.02275 -0.01078 3.12822 0.00378 -3.13866 -3.14026 0.00049 -3.13285 0.00557 0.01123 -3.13354 -0.00114 3.14138 3.13797 -0.00271 -3.13953 0.00075 0.00291 -3.14000 0.00071 -3.14115 3.14146 -0.00040 3.13574 1.05709 -1.03664 1.05775 -1.02090 -3.11463 -0.96204 -3.04069 1.14877 -0.01765 3.12523 3.12647 -0.01384 0.00060 -3.14088 3.14125 -0.00023 -0.00125 3.14057 3.14062 -0.00075 0.00059 -3.14122 -3.14111 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000016 0.007857 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.294757e-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 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 11 11 12 12 13 13 13 14 14 15 7 25 9 10 7 8 9 6 7 11 10 12 13 16 17 10 14 18 15 19 20 21 22 15 23 24 1.3941 0.9914 1.2706 1.2616 1.3867 1.5187 1.4694 1.4272 1.4724 1.416 1.4931 1.4148 1.5541 1.104 1.1123 1.5563 1.4125 1.0928 1.4109 1.0949 1.1049 1.1034 1.1061 1.4157 1.0952 1.0948 -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 = -0.0001|-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 = 0.0001|-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 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 7 7 7 8 6 6 7 5 5 10 1 1 4 4 4 4 13 13 16 2 2 4 3 3 6 5 5 14 6 6 15 8 8 8 20 20 21 11 11 15 12 12 14 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 25 8 9 9 7 11 11 10 12 12 4 5 5 13 16 17 16 17 17 4 10 10 6 9 9 14 18 18 15 19 19 20 21 22 21 22 22 15 23 23 14 24 24 110.8484 122.6605 119.552 117.7525 119.2232 119.5404 121.2362 120.4472 119.884 119.6688 122.3003 113.2763 124.423 112.7067 107.6247 111.488 108.477 110.1565 106.0915 122.0681 119.3397 118.5921 122.346 119.9033 117.7506 120.08 119.1182 120.8018 120.3573 118.1014 121.5413 110.6991 109.9227 112.2025 107.8973 108.1618 107.8134 120.4207 119.6517 119.9276 119.7175 120.1484 120.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 8 8 9 9 7 7 7 9 9 9 7 7 8 8 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 10 10 4 4 4 16 16 16 17 17 17 2 2 4 4 5 5 18 18 6 6 19 19 11 11 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 4 5 1 5 1 5 13 16 17 13 16 17 2 10 2 10 10 12 10 12 1 4 1 4 14 18 14 18 3 9 3 9 15 19 15 19 20 21 22 20 21 22 20 21 22 3 6 3 6 15 23 15 23 14 24 14 24 12 24 12 1.203 -179.0041 0.8661 -178.9033 178.6672 -1.1023 86.4565 -153.9786 -38.027 -91.382 28.1829 144.1345 -178.5337 1.3152 -0.6256 179.2233 0.2157 -179.8273 -179.9251 0.0319 -179.4756 0.3123 0.6677 -179.5445 -0.0696 179.9886 179.7867 -0.1551 -179.8582 0.0555 0.1847 -179.9016 0.0377 -179.9775 179.9951 -0.0201 179.7533 60.6505 -59.3085 60.683 -58.4198 -178.3788 -55.0358 -174.1387 65.9024 -1.0424 179.0417 179.1046 -0.8114 0.0383 -179.9562 179.979 -0.0155 -0.0693 179.9436 179.9464 -0.0407 0.0314 -179.9815 -179.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:13,8,14,15,11,12,4,5,6,7,9,10,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25OO1O1C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s2s4;s3s6s9;s5;s6;s8;s11;s12s14;s8;s8;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786000 0.000000 5.472742 2.639491 0.000000 2.402872 2.391782 3.671400 0.000000 2.399591 4.098336 3.602180 2.484009 0.000000 3.700274 3.648785 2.366337 2.931225 1.400401 0.000000 1.382222 3.575545 4.095655 1.348354 1.479760 2.506304 0.000000 2.999010 2.806749 4.852298 1.502948 3.908004 4.430447 2.545857 0.000000 3.749349 1.223415 2.335569 1.489998 2.876181 2.554677 2.448273 2.516938 0.000000 4.251974 2.332173 1.221052 2.574751 2.473790 1.468217 2.876294 3.902721 1.497701 0.000000 2.775178 5.504217 4.763619 3.756495 1.405978 2.400080 2.517969 5.063726 4.282154 3.747785 0.000000 4.843714 4.805450 2.825522 4.331983 2.444825 1.400830 3.800413 5.831107 3.833669 2.475955 2.784863 0.000000 3.639119 3.433752 5.528264 2.495505 4.673367 5.192838 3.367621 1.514800 3.319405 4.653375 5.755117 6.554124 0.000000 4.173274 6.331558 5.010338 4.925837 2.442608 2.777969 3.803655 6.323500 5.148643 4.246123 1.398245 2.407246 7.005885 0.000000 5.030013 6.041669 4.215524 5.157611 2.824693 2.415522 4.304438 6.646298 4.970192 3.753602 2.417495 1.391787 7.348832 1.390904 0.000000 3.969964 2.473047 4.840174 2.153931 4.596225 4.880748 3.370518 1.096579 2.617469 4.084435 5.840065 6.252089 2.149089 7.025429 7.201057 0.000000 2.732654 3.793284 5.688856 2.148107 4.197307 4.961721 2.748873 1.096258 3.394278 4.662753 5.156802 6.341841 2.143163 6.492371 6.997677 1.734869 0.000000 2.448082 6.146990 5.734795 4.106914 2.178424 3.401393 2.762850 5.204069 4.932892 4.646006 1.087735 3.871811 5.834223 2.132657 3.385305 6.077507 5.096451 0.000000 5.821523 4.963720 2.555595 4.990433 3.432559 2.173595 4.678581 6.451977 4.195353 2.706660 3.871305 1.086523 7.153574 3.385399 2.140326 6.739430 7.063859 4.958024 0.000000 4.422186 4.167858 6.473016 3.443835 5.696167 6.244248 4.326037 2.153379 4.244325 5.649517 6.744242 7.618350 1.094864 8.031120 8.413027 2.466015 2.461402 6.740625 8.206574 0.000000 4.324604 3.002393 5.081759 2.772591 4.862727 5.115992 3.771219 2.169751 3.112426 4.381176 6.038617 6.412532 1.095246 7.169134 7.330245 2.522609 3.066395 6.278082 6.878987 1.769318 0.000000 3.198515 4.180006 5.913024 2.768490 4.479741 5.195758 3.215397 2.169546 3.803146 4.936716 5.366039 6.502785 1.095256 6.636501 7.126929 3.070485 2.513028 5.312131 7.204748 1.769330 1.773010 0.000000 4.797625 7.398418 6.077953 5.878066 3.422238 3.864133 4.672213 7.217252 6.204833 5.332301 2.155683 3.392326 7.865483 1.086181 2.150397 7.967757 7.289477 2.443246 4.280546 8.865394 8.087364 7.405484 0.000000 6.087473 6.951879 4.885279 6.221137 3.910507 3.401748 5.390252 7.715631 5.938764 4.626386 3.402204 2.152251 8.403436 2.151478 1.085814 8.241213 8.078694 4.275961 2.462207 9.474304 8.339503 8.176211 2.478347 0.000000 0.970414 4.795958 5.927546 2.453338 3.231507 4.425004 1.933846 2.516673 3.930752 4.728494 3.740113 5.661346 3.044481 5.138086 5.952638 3.522170 2.046085 3.386293 6.588248 3.670169 3.900835 2.611533 5.761917 7.020302 0.000000 0.9996201 0.5148891 0.3511897 -9.98681 -9.94701 -9.93216 -9.92829 -9.92592 -9.92588 -9.92559 -9.92433 -9.91505 -9.89395 -1.01960 -0.99942 -0.96665 -0.82239 -0.77353 -0.73150 -0.71404 -0.68162 -0.64756 -0.60604 -0.56790 -0.56541 -0.55644 -0.50817 -0.50260 -0.46579 -0.43257 -0.43027 -0.42265 -0.40585 -0.40233 -0.40088 -0.38268 -0.37944 -0.37116 -0.36276 -0.35483 -0.34391 -0.33928 -0.32819 -0.32484 -0.31926 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41.56027 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 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 -18.82835 -18.76791 -18.76125 -10.00249 -9.99010 -9.98681 -9.94701 -9.93216 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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 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 1.13227 0.85945 0.94934 0.88766 1.12139 1.05827 1.29249 0.29244 0.28300 0.50919 1.13248 0.85915 0.97868 0.84430 1.21435 1.23076 0.94220 0.30084 0.29169 0.32801 1.13249 0.85914 0.97985 0.84776 1.36180 1.09869 0.92316 0.41101 0.19002 0.31774 1.17426 0.81388 0.74077 0.40582 0.91360 0.89931 0.82226 -0.14818 -0.11809 0.26227 1.17429 0.81375 0.75445 0.43626 0.90553 0.94025 0.78708 -0.10622 -0.26274 0.21471 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-95.4338 -87.5674 10.6102 -1.1157 -0.6750 12.9820 -10.4242 -2.5578 10.6102 -1.1157 -0.6750 -56.3924 41.9068 -5.3122 -16.9937 26.3239 0.5003 2.9473 -10.0969 -1.5453 -2.5111 -2401.3242 -1308.6913 -166.1254 26.7083 -38.0612 28.8489 -5.5383 -11.6539 -2.2422 -603.8220 -495.3218 -230.4642 -11.3333 -8.6198 -11.1246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,8,14,15,11,12,4,5,6,7,9,10,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25OO1O1C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s2s4;s3s6s9;s5;s6;s8;s11;s12s14;s8;s8;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.830185 0.000000 5.553268 2.807875 0.000000 2.435694 2.399154 3.744964 0.000000 2.394543 4.214887 3.692134 2.529733 0.000000 3.712199 3.762919 2.415843 2.954872 1.427203 0.000000 1.394097 3.634372 4.163750 1.386731 1.472419 2.501366 0.000000 2.953018 2.863679 4.999764 1.518702 3.930488 4.473398 2.550012 0.000000 3.767348 1.270612 2.443564 1.469360 2.944581 2.610552 2.468196 2.558067 0.000000 4.291713 2.444211 1.261556 2.601852 2.534912 1.493061 2.902662 3.985027 1.556253 0.000000 2.758558 5.630517 4.870463 3.806358 1.416046 2.456610 2.517071 5.065009 4.360070 3.827761 0.000000 4.853951 4.951665 2.872995 4.369409 2.459812 1.414797 3.799560 5.887943 3.912661 2.514374 2.830288 0.000000 3.573225 3.562599 5.728933 2.558069 4.697653 5.257280 3.380948 1.554072 3.419327 4.779525 5.737862 6.628246 0.000000 4.171015 6.476928 5.102844 4.979541 2.450557 2.827721 3.807141 6.344401 5.236625 4.320742 1.412472 2.444387 7.011392 0.000000 5.041389 6.198067 4.282944 5.210394 2.839024 2.451524 4.311272 6.694719 5.061756 3.813557 2.454410 1.410904 7.398021 1.415661 0.000000 3.954714 2.450366 4.964047 2.130837 4.634842 4.924520 3.382974 1.103963 2.612135 4.144416 5.871442 6.318389 2.172861 7.075330 7.269811 0.000000 2.708959 3.836914 5.819665 2.186585 4.217153 4.997993 2.771911 1.112275 3.428878 4.735258 5.151096 6.385040 2.200810 6.502352 7.032720 1.771037 0.000000 2.385380 6.218005 5.824858 4.113666 2.169220 3.443044 2.728398 5.134111 4.964771 4.701517 1.092827 3.923081 5.731284 2.184078 3.448670 6.044792 5.022334 0.000000 5.820107 5.071553 2.531003 4.992774 3.439889 2.158685 4.658834 6.490444 4.234200 2.690092 3.924891 1.094941 7.220266 3.448007 2.192217 6.778820 7.088788 5.017589 0.000000 4.351809 4.307489 6.699581 3.511733 5.725147 6.321077 4.346034 2.202220 4.356303 5.793691 6.722161 7.705588 1.104893 8.033960 8.468303 2.523777 2.518065 6.623122 8.291125 0.000000 4.279356 3.131190 5.296281 2.818882 4.910421 5.200393 3.791742 2.191207 3.214657 4.518451 6.055691 6.515152 1.103442 7.210910 7.412934 2.496596 3.110165 6.214004 6.972095 1.785417 0.000000 3.127973 4.302987 6.072514 2.844596 4.466155 5.220378 3.218934 2.222094 3.889366 5.029980 5.301881 6.524520 1.106094 6.587365 7.119298 3.111277 2.610239 5.168952 7.221408 1.790560 1.785436 0.000000 4.805172 7.550399 6.177480 5.942262 3.440464 3.922899 4.688034 7.237508 6.300629 5.415918 2.173727 3.436832 7.860367 1.095178 2.179569 8.021686 7.298701 2.513923 4.357478 8.851958 8.121175 7.344082 0.000000 6.107628 7.121311 4.949192 6.282129 3.933841 3.443558 5.406089 7.775664 6.040157 4.690332 3.445535 2.177359 8.464234 2.181492 1.094821 8.322777 8.122961 4.353843 2.533582 9.541663 8.436127 8.176101 2.511682 0.000000 0.991368 4.836909 6.037390 2.500128 3.258345 4.465355 1.977388 2.456982 3.959511 4.793420 3.748090 5.702668 3.000261 5.160472 5.993009 3.482719 1.981889 3.337260 6.614488 3.603623 3.885640 2.611179 5.788980 7.068975 0.000000 0.9578038 0.5050586 0.3423341 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= 166 166 166 166 166 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 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= 6105 NPrTT= 31720 LenC2= 5661 LenP2D= 19493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.753030028932 -687.837316008928 -0.084285979996 -687.903444313128 -0.066128304200 -686.107308852004 1.796135461124 -687.828620231296 -1.721311379292 -687.944468009663 -0.115847778367 -688.031028586760 -0.086560577098 -688.051815869804 -0.020787283043 -688.052902419893 -0.001086550089 -688.053191845502 -0.000289425609 -688.053215549556 -0.000023704053 -688.053217516896 -0.000001967340 -688.053152796727 0.000064720169 -688.053152461254 0.000000335473 -688.053152952833 -0.000000491579 -688.053152973556 -0.000000020723 -688.053153005285 -0.000000031729 -688.053153007517 -0.000000002232 -688.053153007578 -0.000000000061 -688.053153007588 -0.000000000010 -688.053153007590 -0.000000000002 -688.053153008 21 6.857664306979e+02 -3.496354382611e+03 1.177494035711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47669348e-01 2.22527939e+00 2.71570052e-02 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 6 6 1 1 1 1 1 1 1 1 1 1 -0.016004643 0.003768494 0.000841383 0.053512609 -0.037132355 -0.002147317 -0.014672351 -0.063382226 0.003429716 0.022823983 -0.039345632 -0.006669159 0.000447902 0.019310257 -0.000678231 0.004132581 -0.011898339 0.000009912 -0.028215881 0.006263846 0.002617470 -0.005468515 0.007082158 -0.008713615 -0.021601134 0.052698894 0.000010813 -0.008208934 0.035586947 -0.000571495 0.001911508 0.015469140 -0.000731383 -0.004585363 -0.004894874 0.000546129 0.009084921 0.001781351 0.010348699 -0.002670120 0.009767632 -0.000312071 -0.013007504 -0.007425139 0.001275389 -0.001729686 -0.006714795 -0.000569412 0.001167785 0.009439109 -0.005909471 0.005781327 0.003195884 -0.000482050 0.005133506 -0.006304294 -0.000090459 0.007047138 0.001593149 0.001105362 -0.000486473 -0.004379548 0.002487775 -0.002619626 0.004599934 0.005311847 -0.003929975 0.004595991 0.000097728 -0.005961236 -0.002206880 0.000540608 0.018118182 0.008531293 -0.001748168 0.063382226 0.015788106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.068927323982 -688.068943413399 -0.000016089418 -688.068940667099 0.000002746300 -688.068943563293 -0.000002896194 -688.068943655686 -0.000000092394 -688.068943667278 -0.000000011592 -688.068943668107 -0.000000000829 -688.068943668233 -0.000000000126 -688.068943668227 0.000000000006 -688.068943668230 -0.000000000003 -688.068943668 10 6.847679361412e+02 -3.468478786683e+03 1.164163589693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.832215 -18.774020 -18.761109 -10.008668 -10.002129 -9.992833 -9.952576 -9.941541 -9.936759 -9.933940 -9.933538 -9.933133 -9.932621 -9.922174 -9.900457 -1.012938 -0.972666 -0.944170 -0.816386 -0.767324 -0.725772 -0.713745 -0.676142 -0.645055 -0.603876 -0.567557 -0.564871 -0.553325 -0.506472 -0.496100 -0.466759 -0.428648 -0.427822 -0.416683 -0.406438 -0.400998 -0.396186 -0.378163 -0.374168 -0.370145 -0.359081 -0.354493 -0.341976 -0.338707 -0.327264 -0.322386 -0.319912 -0.311289 -0.268871 -0.253465 -0.234196 -0.219360 -0.201388 -0.148369 -0.084394 -0.053117 -0.016826 0.003397 0.031074 0.086569 0.094565 0.097928 0.108617 0.112979 0.117892 0.124285 0.135995 0.147113 0.149226 0.161181 0.165299 0.179319 0.185869 0.188657 0.196689 0.207234 0.219328 0.236729 0.243059 0.250369 0.260117 0.262292 0.268911 0.273876 0.284798 0.297862 0.303406 0.309024 0.320105 0.330132 0.335885 0.341676 0.350842 0.352140 0.363008 0.370210 0.387719 0.391107 0.397873 0.405663 0.406951 0.415446 0.429989 0.440697 0.454504 0.475618 0.487176 0.502853 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 1.13230 0.85943 0.94890 0.89659 1.11841 1.05531 1.28375 0.31091 0.28817 0.50773 1.13257 0.85909 0.98152 0.86562 1.17832 1.22686 0.94538 0.30837 0.31938 0.34212 1.13258 0.85907 0.98367 0.86522 1.34812 1.07611 0.92513 0.40917 0.20822 0.33011 1.17430 0.81392 0.74203 0.41619 0.89963 0.89413 0.81938 -0.13887 -0.09723 0.26455 1.17432 0.81377 0.75372 0.45948 0.90150 0.93068 0.78496 -0.11908 -0.24390 0.21818 1.17432 0.81376 0.75015 0.49286 0.91933 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23 24 25 O O O C C C C C C C C C C C C H H H H H H H H H H -0.401505 -0.159230 -0.137391 0.211971 0.326367 0.302230 0.034175 -0.543239 -0.145768 -0.207959 -0.372159 -0.372951 -0.666132 -0.220467 -0.231189 0.280733 0.181842 0.286656 0.291261 0.227105 0.252389 0.205086 0.239775 0.242463 0.375937 0.00000 -6.49503279e-01 2.39946972e+00 3.57871048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6509 6.0988 0.0910 6.3190 -72.3392 -96.3970 -88.1349 10.9368 -1.0473 -1.4756 13.2845 -10.7733 -2.5112 10.9368 -1.0473 -1.4756 -59.7132 53.6583 -3.4171 -18.6051 31.2363 3.2654 3.3783 -7.4149 -1.2749 -4.1405 -2436.3211 -1375.1548 -173.8454 34.2748 -29.0798 28.3541 -24.4782 -4.9014 -14.0062 -624.6897 -505.2551 -239.8857 -15.9721 -8.4898 -9.4399 0 -688.0689437 6.242E-9 3.489E-5 9.876714,-8.0096953,-1.8670187,8.1312068,-0.7786629,-1.0970691 C01 [X(C12H10O3)] -0.6495033 2.3994697 0.0357871 @ 0.000012237 0.000054065 -0.000020182 -0.000083215 0.000035318 0.000000875 0.000016782 0.000011553 0.000004898 -0.000044915 -0.000034719 0.000005892 -0.000008894 0.000051152 -0.000000996 0.000046002 -0.000034562 -0.000005893 -0.000009347 -0.000101663 0.000039973 0.000029510 0.000032914 -0.000013047 0.000177348 0.000020147 -0.000025141 -0.000128813 0.000012692 -0.000014135 -0.000019790 -0.000009623 -0.000002715 -0.000030481 0.000009772 0.000001708 -0.000004586 -0.000003724 0.000000425 0.000004985 -0.000036210 0.000006306 0.000016043 0.000030542 -0.000002757 0.000008282 -0.000002741 -0.000002675 -0.000011430 -0.000022146 0.000018280 0.000010556 -0.000004883 0.000003963 0.000006056 0.000000844 -0.000003467 -0.000007638 -0.000018042 -0.000005150 -0.000009876 0.000000541 -0.000000720 0.000012995 0.000000881 0.000004602 0.000004871 0.000002953 0.000003366 0.000005511 0.000004232 -0.000003326 0.000007806 0.000000706 0.000009917 192.12659999999994 AuxInfo=1/0/N:13,8,14,15,11,12,4,5,6,7,9,10,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25OO1O1C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s2s4;s3s6s9;s5;s6;s8;s11;s12s14;s8;s8;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000094401 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,8,14,15,11,12,4,5,6,7,9,10,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25OO1O1C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s2s4;s3s6s9;s5;s6;s8;s11;s12s14;s8;s8;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25440.inp" -scrdir="/scratch/" chk=000094401-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094401 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 12 12 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 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 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| 0.000147 0.000041 0.042828 0.012012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.130439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.4783152156 170 400 170 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 192.12659999999994 AuxInfo=1/0/N:13,8,14,15,11,12,4,5,6,7,9,10,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25OO1O1C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s2s4;s3s6s9;s5;s6;s8;s11;s12s14;s8;s8;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.830184 0.000000 5.553269 2.807875 0.000000 2.435694 2.399153 3.744965 0.000000 2.394543 4.214887 3.692134 2.529734 0.000000 3.712198 3.762918 2.415843 2.954872 1.427202 0.000000 1.394097 3.634371 4.163751 1.386731 1.472420 2.501366 0.000000 2.953018 2.863679 4.999764 1.518702 3.930489 4.473397 2.550012 0.000000 3.767348 1.270612 2.443564 1.469360 2.944581 2.610552 2.468196 2.558067 0.000000 4.291713 2.444211 1.261556 2.601852 2.534912 1.493060 2.902662 3.985027 1.556253 0.000000 2.758558 5.630517 4.870464 3.806359 1.416046 2.456611 2.517071 5.065009 4.360071 3.827762 0.000000 4.853951 4.951664 2.872995 4.369409 2.459812 1.414798 3.799561 5.887943 3.912661 2.514374 2.830288 0.000000 3.573225 3.562598 5.728934 2.558069 4.697653 5.257280 3.380948 1.554072 3.419327 4.779525 5.737862 6.628246 0.000000 4.171015 6.476927 5.102844 4.979540 2.450556 2.827721 3.807140 6.344400 5.236625 4.320742 1.412472 2.444387 7.011392 0.000000 5.041389 6.198067 4.282944 5.210394 2.839024 2.451524 4.311273 6.694719 5.061757 3.813557 2.454411 1.410904 7.398021 1.415661 0.000000 3.954714 2.450366 4.964047 2.130837 4.634842 4.924519 3.382974 1.103962 2.612134 4.144415 5.871442 6.318389 2.172861 7.075329 7.269811 0.000000 2.708960 3.836914 5.819666 2.186585 4.217154 4.997993 2.771912 1.112276 3.428879 4.735259 5.151097 6.385041 2.200811 6.502353 7.032721 1.771037 0.000000 2.385379 6.218005 5.824859 4.113667 2.169220 3.443044 2.728397 5.134111 4.964771 4.701517 1.092827 3.923081 5.731284 2.184078 3.448671 6.044792 5.022334 0.000000 5.820107 5.071552 2.531003 4.992773 3.439889 2.158685 4.658833 6.490444 4.234200 2.690092 3.924891 1.094941 7.220265 3.448006 2.192217 6.778819 7.088788 5.017589 0.000000 4.351809 4.307489 6.699581 3.511733 5.725147 6.321076 4.346034 2.202219 4.356303 5.793691 6.722161 7.705588 1.104893 8.033959 8.468303 2.523776 2.518065 6.623122 8.291124 0.000000 4.279356 3.131189 5.296282 2.818882 4.910422 5.200393 3.791742 2.191207 3.214656 4.518452 6.055692 6.515152 1.103441 7.210910 7.412934 2.496595 3.110166 6.214005 6.972095 1.785416 0.000000 3.127973 4.302986 6.072514 2.844596 4.466155 5.220377 3.218934 2.222094 3.889365 5.029979 5.301881 6.524520 1.106094 6.587364 7.119298 3.111276 2.610240 5.168952 7.221407 1.790560 1.785436 0.000000 4.805172 7.550399 6.177481 5.942263 3.440464 3.922900 4.688035 7.237509 6.300629 5.415918 2.173727 3.436832 7.860367 1.095179 2.179569 8.021686 7.298702 2.513924 4.357478 8.851958 8.121176 7.344082 0.000000 6.107628 7.121311 4.949192 6.282129 3.933841 3.443559 5.406089 7.775664 6.040157 4.690332 3.445535 2.177360 8.464234 2.181492 1.094821 8.322777 8.122962 4.353843 2.533582 9.541662 8.436127 8.176101 2.511682 0.000000 0.991368 4.836908 6.037390 2.500128 3.258345 4.465354 1.977387 2.456982 3.959510 4.793420 3.748089 5.702668 3.000261 5.160471 5.993009 3.482718 1.981889 3.337260 6.614487 3.603623 3.885640 2.611179 5.788980 7.068975 0.000000 C12H10O3 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 0 192.12659999999994 AuxInfo=1/0/N:13,8,14,15,11,12,4,5,6,7,9,10,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:25OO1O1C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s2s4;s3s6s9;s5;s6;s8;s11;s12s14;s8;s8;s11;s12;s13;s13;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9578037 0.5050586 0.3423341 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= 6105 NPrTT= 31720 LenC2= 5661 LenP2D= 19493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.767400303149 -687.772099000619 -0.004698697469 -687.594122725158 0.177976275460 -687.713335220091 -0.119212494932 -688.040486324504 -0.327151104414 -688.048696565208 -0.008210240704 -688.066245517132 -0.017548951925 -688.068400915220 -0.002155398088 -688.068929015090 -0.000528099870 -688.068981824253 -0.000052809162 -688.068989364644 -0.000007540391 -688.068990608612 -0.000001243968 -688.068948514321 0.000042094291 -688.068947824426 0.000000689895 -688.068948688935 -0.000000864508 -688.068948676135 0.000000012799 -688.068948729855 -0.000000053720 -688.068948731768 -0.000000001913 -688.068948731899 -0.000000000131 -688.068948731928 -0.000000000029 -688.068948731930 -0.000000000001 -688.068948732 21 6.847679523559e+02 -3.468478853825e+03 1.164163637521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 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= 7.95D-15 1.28D-09 XBig12= 6.85D+02 1.54D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 2.11D+02 2.68D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 7.39D-01 6.91D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 4.19D-04 1.82D-03. 58 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 9.76D-08 3.84D-05. 13 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 1.86D-11 3.16D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 3.00D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.436 -16.269 161.774 6.247 1.925 65.385 419.308 -105.743 442.006 21.333 6.023 100.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233.800S 2017-06-21T08:35:59.000+02:00 -18.83222 -18.77402 -18.76111 -10.00867 -10.00213 -9.99283 -9.95257 -9.94154 -9.93676 -9.93394 -9.93354 -9.93313 -9.93262 -9.92217 -9.90046 -1.01294 -0.97266 -0.94417 -0.81639 -0.76733 -0.72577 -0.71374 -0.67614 -0.64505 -0.60388 -0.56756 -0.56487 -0.55332 -0.50647 -0.49610 -0.46676 -0.42865 -0.42782 -0.41668 -0.40644 -0.40100 -0.39619 -0.37816 -0.37417 -0.37015 -0.35908 -0.35449 -0.34198 -0.33871 -0.32726 -0.32239 -0.31991 -0.31129 -0.26887 -0.25346 -0.23420 -0.21936 -0.20139 -0.14837 -0.08439 -0.05311 -0.01682 0.00340 0.03108 0.08657 0.09457 0.09793 0.10862 0.11298 0.11789 0.12429 0.13599 0.14711 0.14923 0.16118 0.16530 0.17932 0.18587 0.18867 0.19669 0.20724 0.21933 0.23674 0.24306 0.25038 0.26011 0.26230 0.26892 0.27388 0.28482 0.29787 0.30341 0.30903 0.32010 0.33014 0.33589 0.34168 0.35084 0.35213 0.36301 0.37021 0.38772 0.39110 0.39789 0.40566 0.40695 0.41544 0.42999 0.44069 0.45450 0.47562 0.48717 0.50285 0.51246 0.51564 0.51924 0.55439 0.56549 0.56954 0.58898 0.59223 0.61164 0.66235 0.67551 0.69429 0.70602 0.71901 0.73076 0.75401 0.81797 0.82322 0.84404 0.85084 0.86124 0.89250 0.90222 0.92032 0.95122 0.97232 0.98568 1.01093 1.03416 1.04326 1.06604 1.08712 1.09196 1.10849 1.11063 1.11396 1.14110 1.15342 1.19220 1.20209 1.24060 1.30007 1.35280 1.46671 1.64261 1.67934 1.74957 22.24035 22.44872 22.54715 22.55559 22.56036 22.57500 22.61817 22.63534 22.67096 22.67880 22.74007 22.76912 41.47858 41.53197 41.55602 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 C C H H H H H H H H H H -0.401513 -0.159214 -0.137394 0.211997 0.326379 0.302253 0.034159 -0.543230 -0.145837 -0.207902 -0.372155 -0.372965 -0.666134 -0.220482 -0.231191 0.280728 0.181838 0.286650 0.291265 0.227103 0.252388 0.205085 0.239774 0.242465 0.375935 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 O O O C C C C C C C C C C C C -0.025578 -0.159214 -0.137394 0.211997 0.326379 0.302253 0.034159 -0.080664 -0.145837 -0.207902 -0.085506 -0.081700 0.018442 0.019291 0.011274 0.00000 5.38252901e-01 -2.42715111e+00 -1.05760807e-02 2.04435669e+02 -1.62687835e+01 1.61773763e+02 6.24673378e+00 1.92474378e+00 6.53852464e+01 -10.8407 -0.0003 0.0006 0.0008 5.9653 8.0140 40.7844 52.5574 69.6374 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 40.6271 52.5551 69.6149 127.6942 155.6750 194.3764 196.9922 254.1499 323.9406 333.2760 352.4318 365.0139 397.9736 408.7808 420.7203 448.4826 480.0372 491.9747 566.7737 605.3734 646.9127 671.1156 677.9197 731.4207 755.4692 788.1109 847.7311 864.7117 876.5607 925.3739 948.3488 989.7817 1009.0854 1010.1946 1035.0052 1058.1014 1072.5499 1090.1778 1147.8422 1172.4001 1183.9200 1219.8715 1253.1861 1278.7508 1293.9333 1324.9589 1379.4283 1393.3922 1396.4503 1438.8528 1467.9126 1476.7773 1485.8732 1487.6633 1535.8340 1572.4056 1582.2152 1611.6321 1616.9213 2940.3379 2983.1304 3050.2742 3078.3653 3094.5540 3139.0129 3152.7952 3167.1078 3181.9993 3551.0062 2.7586 9.8106 4.2951 4.4970 5.4545 1.3273 2.6748 4.0262 2.7016 5.9837 6.1353 7.4836 6.1442 4.6775 2.5300 3.2769 4.5810 2.0850 5.0028 5.7896 5.6979 4.3268 4.3769 3.9105 1.5893 1.4305 2.7083 3.1543 3.3305 1.7986 4.2888 1.3991 3.2104 1.3735 2.1653 2.2235 2.1093 1.9248 2.4835 1.1475 1.4097 2.5689 1.3725 1.6535 2.3134 1.9269 2.0478 2.1457 2.8798 2.4325 1.0634 1.2174 1.6347 1.3317 8.8915 8.9340 7.3346 8.3260 7.9919 1.0704 1.0363 1.0903 1.0991 1.1003 1.0864 1.0912 1.0972 1.0969 1.0650 0.0027 0.0160 0.0123 0.0432 0.0779 0.0295 0.0612 0.1532 0.1670 0.3916 0.4490 0.5875 0.5734 0.4605 0.2638 0.3883 0.6220 0.2973 0.9469 1.2501 1.4049 1.1482 1.1851 1.2326 0.5344 0.5235 1.1467 1.3896 1.5077 0.9075 2.2726 0.8076 1.9260 0.8258 1.3667 1.4667 1.4296 1.3478 1.9278 0.9293 1.1642 2.2523 1.2700 1.5930 2.2821 1.9930 2.2958 2.4545 3.3087 2.9671 1.3500 1.5642 2.1265 1.7364 12.3571 13.0144 10.8183 12.7415 12.3105 5.4522 5.4333 5.9771 6.1365 6.2082 6.3072 6.3905 6.4843 6.5434 7.9125 0.4565 0.0423 1.6931 1.0971 0.5003 0.2788 1.5654 1.8925 0.6874 11.6730 4.9150 3.1001 2.4644 6.8818 53.3965 29.4011 11.9300 22.7399 3.6473 0.9829 6.4938 10.7239 22.6033 4.9315 0.7127 65.5172 1.4833 2.1727 42.6844 0.0257 9.7421 4.3831 34.9937 0.2462 3.6109 17.5779 5.4292 9.8274 62.9591 38.6694 91.0874 35.3642 27.4268 9.7149 49.7365 15.7019 45.3276 15.0471 11.8990 9.6378 15.1791 14.7574 4.6595 52.0990 273.8043 19.6394 70.6392 55.3705 6.0410 44.7318 34.4686 0.6788 42.9906 21.3356 3.5999 5.2771 16.5722 7.7538 45.0331 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.06 0.05 0.02 0.03 0.07 0.01 0.05 0.03 -0.08 -0.01 0.06 0.02 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.03 0.04 0.02 -0.01 0.05 0.01 0.01 0.05 0.00 0.02 0.03 -0.03 -0.04 0.00 0.04 0.01 -0.01 -0.02 0.06 -0.32 -0.03 -0.03 -0.02 0.04 -0.01 -0.03 0.01 -0.05 0.16 0.24 -0.01 0.22 -0.21 -0.06 0.00 0.07 0.03 -0.01 -0.04 0.07 -0.31 -0.05 0.06 -0.48 0.21 0.11 -0.44 -0.24 -0.05 -0.04 0.06 0.00 -0.05 0.00 -0.06 0.07 0.03 0.04 0.00 -0.28 -0.05 -0.05 0.44 0.02 0.01 -0.44 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.01 -0.01 -0.14 -0.01 0.00 0.02 -0.02 -0.02 0.12 0.00 0.00 -0.14 0.00 0.00 0.05 -0.01 0.00 0.07 0.04 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