Gaussian 09 GINC-KIMIK2080 CBGUSER 000270562 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:10,4,14,13,12,11,9,8,6,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s3;s7s8;s4;s5;s7;s11;s12s13;s2;s4;s4;s6;s8;s9;s10;s10;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24620.inp" -scrdir="/scratch/" chk=000270562.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270562 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 2 26 3 4 15 6 8 10 16 17 6 7 11 18 9 12 9 19 20 21 22 23 13 24 14 25 14 27 28 1.4479 0.9746 1.5125 1.5404 1.1139 1.375 1.4297 1.5229 1.1095 1.1071 1.4298 1.4192 1.4317 1.0927 1.4316 1.4312 1.3714 1.0886 1.0889 1.0956 1.0969 1.0982 1.3723 1.0891 1.3724 1.0886 1.4261 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 6 2 2 2 10 10 16 6 6 7 3 3 5 5 5 9 3 3 9 7 7 8 4 4 4 21 21 22 5 5 13 7 7 14 11 11 14 12 12 13 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 3 4 15 4 15 15 6 8 8 10 16 17 16 17 17 7 11 11 5 18 18 9 12 12 9 19 19 8 20 20 21 22 23 22 23 23 13 24 24 14 25 25 14 27 27 13 28 28 110.4029 105.0392 108.6543 107.468 112.6092 111.307 111.3986 121.0984 118.62 120.2813 112.1259 109.3351 109.3782 110.2492 110.1846 105.3401 119.2853 121.5541 119.1606 120.4591 120.0944 119.4393 119.0725 119.219 121.7082 120.2641 119.0565 120.6792 120.6355 118.5844 120.7797 112.0964 111.0209 111.4151 107.3367 107.6874 107.0389 120.4066 118.5786 121.0148 120.3901 118.6822 120.9278 120.412 120.8986 118.6895 120.4116 120.9062 118.6822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 26 26 26 1 1 4 4 15 15 1 1 1 3 3 3 15 15 15 2 2 8 8 2 2 6 6 2 2 2 16 16 16 17 17 17 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 9 9 3 3 19 19 5 5 24 24 7 7 25 25 11 11 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 3 4 15 6 8 6 8 6 8 10 16 17 10 16 17 10 16 17 5 18 5 18 9 19 9 19 21 22 23 21 22 23 21 22 23 3 18 3 18 9 12 9 12 13 24 13 24 8 20 8 20 14 25 14 25 7 20 7 20 14 27 14 27 13 28 13 28 12 28 12 28 176.4557 -62.8234 57.8362 29.5509 -150.6492 -88.5267 91.2732 145.5537 -34.6464 168.6733 -68.7374 46.1358 -75.3977 47.1916 162.0648 50.4724 173.0617 -72.0651 179.5577 -1.4225 -0.2388 178.781 -179.2994 0.8635 0.5022 -179.335 -58.8431 -178.8795 61.9174 179.0873 59.051 -60.1521 63.2357 -56.8007 -176.0038 -0.2049 -179.2311 179.8778 0.8516 0.3905 -179.7805 -179.6902 0.1388 179.8025 -0.3052 -0.1149 179.7775 -0.1336 179.6382 -179.9583 -0.1865 -0.0673 179.9832 179.7571 -0.1925 -0.3104 179.9229 179.5242 -0.2426 0.017 179.9663 -179.8727 0.0767 -0.0312 -179.9747 179.9172 -0.0263 0.0572 -179.9981 -179.8933 0.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5889 LenP2D= 20198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.54D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00376 0.00476 0.00626 0.01519 0.01708 0.01729 0.01732 0.01928 0.01934 0.01968 0.02018 0.02070 0.02086 0.02097 0.02137 0.02179 0.02216 0.02272 0.03459 0.04731 0.05434 0.05579 0.05687 0.06013 0.08109 0.08617 0.12387 0.14095 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16006 0.16022 0.16057 0.16704 0.18876 0.20786 0.22000 0.22331 0.22506 0.23401 0.23458 0.24347 0.24705 0.25103 0.28890 0.30334 0.32151 0.32574 0.32838 0.32936 0.33972 0.34051 0.34304 0.34561 0.34911 0.34938 0.34949 0.34973 0.34978 0.35030 0.35848 0.38599 0.38764 0.39164 0.39827 0.41018 0.41585 0.42721 0.48026 0.48544 0.49381 0.49903 0.52523 RFO step: Lambda=-2.19102123D-07. 1 2 3 0.00151118 0.00000127 0.00000000 0.00000084 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.79435 1.87272 2.87554 2.93863 2.10361 2.64279 2.71058 2.91602 2.09169 2.10036 2.70691 2.74059 2.71222 2.06970 2.70895 2.71080 2.63778 2.07299 2.07247 2.09155 2.08751 2.08599 2.63941 2.07238 2.63939 2.07285 2.70704 2.07048 2.07056 1.89380 1.86675 1.91567 1.91415 1.97194 1.90463 1.89034 2.10883 2.09242 2.08157 1.99246 1.88545 1.88598 1.92514 1.90131 1.86927 2.08120 2.12891 2.07308 2.11570 2.07724 2.08987 2.06921 2.07929 2.13465 2.11040 2.08035 2.09238 2.10819 2.07659 2.09837 1.94261 1.93148 1.94109 1.87881 1.88310 1.88428 2.10918 2.07351 2.10050 2.10740 2.07549 2.10030 2.09962 2.09722 2.08634 2.09779 2.09822 2.08717 -2.99704 -0.85188 1.22289 0.61036 -2.56050 -1.49941 1.61292 2.67982 -0.49104 3.07243 -1.06248 0.95434 -1.12903 1.01924 3.03607 0.98305 3.13133 -1.13503 3.10311 -0.06792 -0.00940 3.10275 -3.09944 0.05294 0.01335 -3.11746 -1.01871 -3.10718 1.08164 3.13788 1.04941 -1.04496 1.09087 -0.99760 -3.09197 -0.00220 -3.11414 3.13888 0.02694 0.01001 -3.13998 -3.13108 0.00211 3.13841 -0.00413 -0.00370 3.13695 -0.00625 3.12649 -3.13916 -0.00642 0.00079 -3.14010 3.13365 -0.00723 -0.00542 -3.13806 3.12531 -0.00732 0.00237 -3.14099 -3.13826 0.00157 -0.00218 3.14088 3.13870 -0.00143 0.00061 3.14075 -3.13923 0.00091 -0.00010 0.00006 0.00005 -0.00005 0.00001 -0.00005 0.00006 -0.00003 -0.00001 0.00004 0.00004 -0.00009 0.00003 0.00000 0.00005 0.00003 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00007 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00034 -0.00002 -0.00002 -0.00008 0.00017 -0.00010 0.00000 -0.00001 0.00013 -0.00020 0.00010 -0.00004 0.00006 0.00011 -0.00005 -0.00001 0.00001 0.00003 -0.00001 0.00006 -0.00006 0.00000 -0.00007 0.00000 0.00014 0.00001 0.00001 0.00018 0.00024 0.00020 -0.00012 -0.00020 -0.00014 0.00001 0.00021 -0.00019 -0.00002 -0.00033 0.00028 0.00021 -0.00008 0.00016 -0.00023 0.00005 -0.00008 0.00003 -0.00004 0.00010 -0.00005 0.00004 0.00006 -0.00010 0.00002 -0.00012 0.00009 -0.00005 -0.00011 0.00016 0.00004 0.00015 0.00000 0.00002 0.00006 -0.00027 -0.00005 -0.00009 0.00014 -0.00005 -0.00007 0.00012 0.00001 0.00013 -0.00014 0.00000 0.00013 -0.00013 -0.00044 -0.00042 -0.00035 -0.00073 -0.00073 -0.00102 -0.00102 -0.00080 -0.00080 0.00106 0.00095 0.00092 0.00137 0.00126 0.00124 0.00108 0.00096 0.00094 -0.00009 0.00023 -0.00008 0.00024 -0.00009 0.00023 -0.00009 0.00023 -0.00030 -0.00044 -0.00020 -0.00037 -0.00051 -0.00027 -0.00014 -0.00028 -0.00004 0.00017 -0.00015 0.00015 -0.00018 -0.00009 -0.00012 -0.00006 -0.00009 0.00009 0.00008 0.00007 0.00006 -0.00008 -0.00005 -0.00005 -0.00002 0.00005 0.00004 0.00002 0.00001 0.00017 0.00014 -0.00016 -0.00019 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00026 0.00015 -0.00001 -0.00014 0.00002 -0.00010 0.00008 0.00004 -0.00003 0.00013 0.00003 -0.00017 0.00002 0.00004 0.00012 0.00002 -0.00006 0.00006 0.00002 0.00002 0.00011 0.00003 0.00000 0.00003 0.00001 0.00003 0.00006 0.00003 0.00003 0.00000 -0.00019 0.00003 0.00063 0.00011 -0.00029 -0.00026 0.00005 -0.00016 0.00011 0.00024 -0.00009 -0.00034 0.00008 -0.00007 0.00016 0.00002 -0.00011 0.00008 -0.00008 0.00008 -0.00002 0.00006 0.00004 -0.00010 -0.00006 -0.00008 0.00014 -0.00005 -0.00003 0.00009 0.00001 -0.00011 0.00005 0.00002 0.00008 -0.00005 -0.00009 -0.00006 0.00014 -0.00007 -0.00010 0.00017 0.00002 0.00017 -0.00018 0.00002 0.00019 -0.00020 0.00171 0.00175 0.00182 -0.00060 -0.00085 -0.00058 -0.00083 -0.00012 -0.00037 0.00086 0.00107 0.00104 0.00072 0.00092 0.00089 0.00025 0.00045 0.00042 0.00001 -0.00036 0.00026 -0.00011 0.00025 0.00014 0.00000 -0.00011 0.00015 0.00018 0.00029 0.00003 0.00006 0.00016 -0.00018 -0.00014 -0.00004 -0.00035 0.00003 -0.00023 0.00014 0.00017 0.00029 0.00006 0.00018 -0.00022 -0.00009 -0.00011 0.00003 0.00009 0.00011 -0.00004 -0.00002 -0.00015 -0.00014 -0.00002 -0.00001 -0.00017 -0.00019 -0.00006 -0.00008 0.00000 0.00012 -0.00013 -0.00001 0.00005 0.00008 0.00003 0.00007 0.00003 0.00000 -0.00009 -0.00012 -0.00035 0.00006 0.00032 -0.00016 0.00001 -0.00018 0.00026 -0.00006 -0.00003 0.00012 0.00016 -0.00037 0.00012 0.00000 0.00019 0.00013 -0.00010 0.00005 0.00003 0.00005 0.00011 0.00010 -0.00006 0.00003 -0.00006 0.00003 0.00020 0.00004 0.00003 0.00017 0.00006 0.00023 0.00051 -0.00009 -0.00042 -0.00026 0.00026 -0.00035 0.00009 -0.00008 0.00019 -0.00014 0.00001 0.00009 -0.00007 0.00007 -0.00019 0.00012 -0.00012 0.00018 -0.00006 0.00011 0.00009 -0.00020 -0.00004 -0.00019 0.00023 -0.00010 -0.00014 0.00025 0.00005 0.00004 0.00005 0.00004 0.00014 -0.00032 -0.00013 -0.00015 0.00028 -0.00012 -0.00017 0.00029 0.00003 0.00030 -0.00032 0.00002 0.00031 -0.00033 0.00127 0.00133 0.00147 -0.00133 -0.00158 -0.00160 -0.00185 -0.00092 -0.00117 0.00192 0.00202 0.00196 0.00209 0.00218 0.00213 0.00132 0.00142 0.00136 -0.00008 -0.00013 0.00018 0.00013 0.00015 0.00037 -0.00009 0.00012 -0.00015 -0.00026 0.00009 -0.00035 -0.00045 -0.00011 -0.00032 -0.00042 -0.00008 -0.00018 -0.00013 -0.00009 -0.00004 0.00008 0.00017 -0.00001 0.00009 -0.00013 -0.00001 -0.00004 0.00008 0.00001 0.00006 -0.00009 -0.00004 -0.00011 -0.00010 -0.00001 0.00000 0.00000 -0.00005 -0.00022 -0.00027 0.00001 0.00011 -0.00012 -0.00001 0.00007 0.00006 0.00007 0.00005 -0.00002 -0.00001 -0.00013 -0.00012 2.79400 1.87278 2.87587 2.93847 2.10361 2.64261 2.71084 2.91596 2.09166 2.10048 2.70706 2.74022 2.71233 2.06970 2.70914 2.71092 2.63768 2.07304 2.07250 2.09160 2.08762 2.08609 2.63935 2.07240 2.63933 2.07288 2.70724 2.07052 2.07059 1.89397 1.86680 1.91590 1.91466 1.97185 1.90421 1.89009 2.10909 2.09207 2.08166 1.99238 1.88564 1.88584 1.92515 1.90140 1.86920 2.08127 2.12872 2.07320 2.11558 2.07742 2.08981 2.06932 2.07938 2.13445 2.11036 2.08016 2.09262 2.10809 2.07645 2.09861 1.94266 1.93152 1.94114 1.87885 1.88324 1.88396 2.10904 2.07336 2.10078 2.10728 2.07532 2.10059 2.09965 2.09751 2.08602 2.09781 2.09854 2.08684 -2.99576 -0.85055 1.22436 0.60903 -2.56208 -1.50100 1.61107 2.67890 -0.49221 3.07435 -1.06047 0.95631 -1.12694 1.02143 3.03820 0.98437 3.13274 -1.13367 3.10304 -0.06805 -0.00921 3.10288 -3.09929 0.05330 0.01325 -3.11734 -1.01886 -3.10744 1.08172 3.13754 1.04896 -1.04506 1.09055 -0.99802 -3.09204 -0.00237 -3.11426 3.13879 0.02690 0.01009 -3.13981 -3.13109 0.00220 3.13828 -0.00414 -0.00374 3.13703 -0.00624 3.12655 -3.13925 -0.00646 0.00069 -3.14019 3.13365 -0.00723 -0.00542 -3.13811 3.12509 -0.00759 0.00238 -3.14087 -3.13838 0.00156 -0.00211 3.14094 3.13876 -0.00138 0.00058 3.14073 -3.13936 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000024 0.006396 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.822030e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 2 26 3 4 15 6 8 10 16 17 6 7 11 18 9 12 9 19 20 21 22 23 13 24 14 25 14 27 28 1.4787 0.991 1.5217 1.5551 1.1132 1.3985 1.4344 1.5431 1.1069 1.1115 1.4324 1.4503 1.4352 1.0952 1.4335 1.4345 1.3959 1.097 1.0967 1.1068 1.1047 1.1039 1.3967 1.0967 1.3967 1.0969 1.4325 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 6 2 2 2 10 10 16 6 6 7 3 3 5 5 5 9 3 3 9 7 7 8 4 4 4 21 21 22 5 5 13 7 7 14 11 11 14 12 12 13 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 3 4 15 4 15 15 6 8 8 10 16 17 16 17 17 7 11 11 5 18 18 9 12 12 9 19 19 8 20 20 21 22 23 22 23 23 13 24 24 14 25 25 14 27 27 13 28 28 108.5068 106.9568 109.76 109.6726 112.984 109.1271 108.3086 120.827 119.8869 119.2652 114.1597 108.0282 108.0587 110.3024 108.9371 107.1014 119.2438 121.9774 118.7788 121.2206 119.0172 119.7409 118.5573 119.1347 122.3062 120.9171 119.1954 119.8846 120.7906 118.98 120.2275 111.3036 110.6659 111.2163 107.6476 107.8936 107.9616 120.8469 118.8031 120.35 120.745 118.9166 120.3383 120.2995 120.1616 119.5388 120.1947 120.2192 119.586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 26 26 26 1 1 4 4 15 15 1 1 1 3 3 3 15 15 15 2 2 8 8 2 2 6 6 2 2 2 16 16 16 17 17 17 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 9 9 3 3 19 19 5 5 24 24 7 7 25 25 11 11 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 3 4 15 6 8 6 8 6 8 10 16 17 10 16 17 10 16 17 5 18 5 18 9 19 9 19 21 22 23 21 22 23 21 22 23 3 18 3 18 9 12 9 12 13 24 13 24 8 20 8 20 14 25 14 25 7 20 7 20 14 27 14 27 13 28 13 28 12 28 12 -171.7176 -48.8093 70.0663 34.9708 -146.7058 -85.9098 92.4136 153.5424 -28.1343 176.037 -60.8759 54.6798 -64.6889 58.3983 173.954 56.3246 179.4117 -65.0326 177.7952 -3.8918 -0.5384 177.7746 -177.5849 3.033 0.7647 -178.6174 -58.3679 -178.0285 61.9732 179.7875 60.1268 -59.8715 62.5024 -57.1582 -177.1566 -0.1259 -178.4269 179.8445 1.5435 0.5735 -179.9078 -179.3978 0.1208 179.8175 -0.2367 -0.212 179.7339 -0.3581 179.135 -179.8607 -0.3676 0.0454 -179.9142 179.5452 -0.4144 -0.3107 -179.7975 179.0671 -0.4196 0.136 -179.9652 -179.809 0.0898 -0.1249 179.9589 179.834 -0.0821 0.0348 179.9515 -179.8646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,4,14,13,12,11,9,8,6,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s3;s7s8;s4;s5;s7;s11;s12s13;s2;s4;s4;s6;s8;s9;s10;s10;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447911 0.000000 2.349634 1.512545 0.000000 2.428222 1.540447 2.540133 0.000000 4.088683 3.832616 2.434738 4.612585 0.000000 2.688690 2.515313 1.374991 3.353560 1.429762 0.000000 4.936455 4.333571 2.821496 5.120956 1.419225 2.458368 0.000000 3.634606 2.530515 1.429703 3.385029 2.820698 2.432525 2.435400 0.000000 4.728668 3.795726 2.429258 4.587742 2.457254 2.814245 1.431574 1.371442 0.000000 3.782762 2.541536 3.195708 1.522910 5.262300 4.245797 5.396024 3.417945 4.566091 0.000000 4.977514 5.012477 3.749191 5.703823 1.431686 2.497262 2.458462 4.252190 3.763909 6.484886 0.000000 6.320593 5.764672 4.252469 6.506239 2.458744 3.763935 1.431161 3.749387 2.500262 6.697534 2.815451 0.000000 6.302398 6.238308 4.868159 6.922047 2.433430 3.745850 2.818319 5.073238 4.249669 7.550178 1.372264 2.428717 0.000000 6.885312 6.559203 5.073378 7.271608 2.818780 4.248380 2.432916 4.868306 3.748411 7.643513 2.428576 1.372433 1.426054 0.000000 2.074945 1.113875 2.180113 2.205849 4.570039 3.373714 4.838540 2.698164 4.042722 2.748828 5.831771 6.246106 6.989556 7.168686 0.000000 2.749092 2.176145 2.693588 1.109465 4.247529 3.077702 4.921745 3.676540 4.662282 2.172494 5.159162 6.233819 6.374568 6.843592 3.111673 0.000000 2.570660 2.174944 3.465792 1.107102 5.533724 4.189846 6.148989 4.390020 5.638253 2.169893 6.535897 7.546990 7.812257 8.260918 2.618146 1.762518 0.000000 2.362389 2.726815 2.142756 3.424683 2.184955 1.092719 3.445982 3.426655 3.906873 4.608202 2.729315 4.640331 4.095162 4.889179 3.698058 3.004094 4.038178 0.000000 3.991489 2.709205 2.177354 3.435739 3.909076 3.406873 3.428769 1.088598 2.142288 3.112873 5.340645 4.639278 6.139803 5.844008 2.481480 3.989686 4.355968 4.310429 0.000000 5.701811 4.673229 3.424769 5.400281 3.436021 3.903126 2.174132 2.143610 1.088923 5.126442 4.629373 2.717380 4.877302 4.083313 4.752040 5.548948 6.452740 4.995743 2.484126 0.000000 4.065517 2.809676 3.633406 2.185144 5.893674 4.859645 5.907317 3.658709 4.890318 1.095598 7.197450 7.218023 8.252935 8.261972 2.562562 3.099170 2.555167 5.270586 3.053198 5.327788 0.000000 4.586638 3.498460 4.163715 2.172751 6.050025 5.068043 6.221515 4.416940 5.465191 1.096892 7.179676 7.462665 8.227682 8.354079 3.771327 2.515413 2.499102 5.328637 4.134944 5.986609 1.766272 0.000000 4.186690 2.824626 2.926089 2.178684 4.718226 3.950272 4.636775 2.798510 3.754767 1.098219 5.980234 5.850513 6.914559 6.857972 3.090144 2.528987 3.092216 4.528230 2.549841 4.223548 1.771311 1.764998 0.000000 4.800557 5.111379 4.082425 5.733808 2.174327 2.713557 3.437038 4.879014 4.628566 6.715138 1.089116 3.904521 2.146963 3.424971 6.015823 5.102539 6.428436 2.489214 5.947728 5.573108 7.469285 7.352909 6.363875 0.000000 7.069125 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3.457358 5.470845 3.471701 3.932027 2.186585 2.166223 1.096706 5.111004 4.665510 2.743235 4.925652 4.133283 4.744650 5.757301 6.473470 5.026786 2.494560 0.000000 4.198150 2.864739 3.544360 2.201618 5.731957 4.752439 5.724315 3.538065 4.727196 1.106799 7.030419 7.014318 8.077761 8.071332 2.619417 3.115662 2.546505 5.195363 3.002671 5.154286 0.000000 4.669633 3.551691 4.161970 2.191936 5.951014 4.997090 6.165249 4.468491 5.479284 1.104665 7.041408 7.389583 8.100608 8.256097 3.810468 2.538824 2.501156 5.237951 4.288722 6.026726 1.785107 0.000000 4.253475 2.889860 2.876535 2.198293 4.498136 3.769487 4.482793 2.859078 3.730585 1.103858 5.707959 5.680666 6.656244 6.645030 3.195951 2.545069 3.103259 4.326236 2.812147 4.259532 1.787253 1.786297 0.000000 4.920848 5.150681 4.127317 5.741527 2.186150 2.734044 3.473831 4.913239 4.661425 6.567019 1.096654 3.936284 2.168262 3.451698 6.080997 5.102824 6.566425 2.518078 5.992451 5.619272 7.336538 7.208537 6.084441 0.000000 7.190739 6.437373 4.940214 7.159155 3.477528 4.670028 2.186928 4.131967 2.742583 6.996658 3.936536 1.096905 3.450929 2.168336 6.754601 7.103738 8.235098 5.629962 4.836849 2.516061 7.308281 7.800878 6.038051 5.033182 0.000000 0.990999 2.024583 3.273107 2.567339 5.139805 3.721038 6.000451 4.489107 5.698847 4.019664 5.999504 7.398315 7.366581 7.983210 2.451628 2.873172 2.318905 3.291720 4.683046 6.629871 4.276098 4.664161 4.617963 5.749138 8.140268 0.000000 7.213940 7.209796 5.905898 7.822818 3.456809 4.670105 3.946093 6.191133 5.379237 8.341495 2.165422 3.438580 1.095651 2.190914 8.017642 7.236819 8.768275 4.846193 7.270407 6.003852 9.064119 8.981938 7.616459 2.501335 4.348287 8.110054 0.000000 8.111005 7.709989 6.210823 8.387155 3.950979 5.383250 3.455646 5.900374 4.674589 8.514938 3.439872 2.166061 2.191462 1.095693 8.283701 8.036233 9.446386 6.013278 6.828226 4.842423 9.053597 9.226450 7.598726 4.348969 2.502231 9.076250 2.513648 0.000000 1.4740024 0.3923948 0.3474976 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5887 LenP2D= 20124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.79D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.970437032577 -578.057001122640 -0.086564090063 -578.217297724684 -0.160296602043 -578.223580671125 -0.006282946441 -578.227616853167 -0.004036182042 -578.228288673456 -0.000671820290 -578.228325640108 -0.000036966652 -578.228328356805 -0.000002716697 -578.228276288877 0.000052067929 -578.228276500882 -0.000000212005 -578.228276499075 0.000000001807 -578.228276632143 -0.000000133067 -578.228276634926 -0.000000002783 -578.228276635120 -0.000000000195 -578.228276635161 -0.000000000041 -578.228276635159 0.000000000002 -578.228276635 16 5.758047439169e+02 -3.007591015244e+03 1.022437649997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.46542344e-01 1.58366766e-01 -3.53181996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010569667 -0.012087117 0.016442803 -0.000892607 -0.004417398 0.003948285 -0.014827479 0.016147670 -0.003067513 -0.000818919 -0.002337591 -0.003018429 -0.006371410 -0.014570625 0.005506061 0.011181661 -0.011620280 0.002302839 0.005161875 0.015268646 -0.006508240 -0.011802146 -0.003945397 0.001666858 0.016448810 0.002902827 -0.002861994 -0.000308350 0.000112199 -0.009213472 -0.015584493 -0.002344275 0.002342354 -0.011114187 0.010714401 -0.002921613 0.016375300 -0.000240505 -0.001351816 0.013550729 -0.009130832 0.002322331 0.001547547 0.002814479 -0.007999604 0.000962672 0.002295718 0.002342493 -0.002966602 0.001939388 0.001425688 -0.001182759 -0.000157367 0.001090067 -0.003309952 0.004108745 -0.000461022 0.001560062 0.004773242 -0.001770946 -0.004103146 0.005232734 0.003057509 -0.002777202 -0.001963953 -0.004512401 0.003715327 0.001382098 -0.000909382 -0.001283340 -0.004436604 0.001825533 0.001856392 0.004819535 -0.002003083 -0.012948901 -0.002981041 0.002119818 0.002707851 -0.003942576 0.001275882 0.004653601 0.001663879 -0.001069004 0.016448810 0.006936035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.234888714828 -578.234900570080 -0.000011855252 -578.234900152784 0.000000417296 -578.234900761148 -0.000000608364 -578.234900778749 -0.000000017601 -578.234900784522 -0.000000005773 -578.234900785069 -0.000000000547 -578.234900785092 -0.000000000023 -578.234900785092 0.000000000000 -578.234900785 9 5.751971280882e+02 -2.991518394239e+03 1.014725782031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758155 -9.954964 -9.911992 -9.911428 -9.909177 -9.903907 -9.903592 -9.903230 -9.903206 -9.902728 -9.902299 -9.901538 -9.896234 -9.888211 -0.926088 -0.790266 -0.747782 -0.711311 -0.695190 -0.670042 -0.649110 -0.608803 -0.563843 -0.551333 -0.534034 -0.521133 -0.465974 -0.454007 -0.441306 -0.430945 -0.408311 -0.393780 -0.382662 -0.377839 -0.366246 -0.359754 -0.355703 -0.347014 -0.341451 -0.324139 -0.311511 -0.303002 -0.292563 -0.283950 -0.283247 -0.273023 -0.250551 -0.222817 -0.212121 -0.189036 -0.066082 -0.038012 -0.005949 0.040155 0.051294 0.091281 0.103542 0.107874 0.117038 0.118720 0.122606 0.132467 0.133377 0.135945 0.142220 0.153863 0.165741 0.172499 0.176454 0.184298 0.196327 0.198737 0.204609 0.224415 0.228781 0.242445 0.245382 0.262051 0.266209 0.267009 0.284549 0.285803 0.294574 0.305201 0.311001 0.319278 0.332474 0.345707 0.351838 0.353311 0.360216 0.368926 0.374839 0.379241 0.383320 0.390236 0.396747 0.397995 0.405783 0.421680 0.429234 0.435167 0.443147 0.443274 0.459030 0.470575 0.487048 0.503367 0.528331 0.540966 0.548641 0.562621 0.582433 0.588542 0.616470 0.636386 0.641942 0.649532 0.687952 0.708089 0.733416 0.759998 0.775413 0.787698 0.809889 0.841783 0.886664 0.903332 0.919060 0.934532 0.951892 0.965054 0.980765 0.995045 1.014163 1.017388 1.046259 1.068723 1.079023 1.093667 1.111434 1.132308 1.137426 1.156236 1.176418 1.212534 1.231429 1.294112 1.306885 1.315232 1.412619 1.445205 1.477204 1.712612 22.287807 22.471828 22.521759 22.571780 22.573915 22.595815 22.641345 22.648595 22.685651 22.701788 22.760430 22.771396 22.801850 41.517404 29.118372 15.959667 15.953910 15.953336 15.954385 15.954296 15.955771 15.954421 15.955634 15.954893 15.957868 15.954605 15.953017 15.957591 2.510626 1.487489 1.526961 1.496011 1.574806 1.593573 1.628501 1.590973 1.445850 1.480239 1.331454 1.528388 1.165069 1.306197 1.529830 1.202884 1.141575 1.245716 1.272184 1.265441 1.246318 1.382276 1.365485 1.282313 0.973411 1.293453 1.264271 1.197228 1.557819 1.406403 1.084751 1.948331 1.109367 1.831811 1.561685 1.232113 1.392503 1.464354 1.387414 1.562554 1.497178 1.312838 1.137518 1.247429 1.237355 1.190738 1.147065 1.377261 1.509796 1.152913 1.192304 1.390174 1.017884 1.369811 1.209438 1.311493 1.357772 1.368014 1.331262 1.441147 1.160078 1.156736 1.126472 1.243833 1.272361 1.263286 1.427974 1.468151 1.674408 1.372641 1.465813 1.546053 1.558401 1.603103 1.582117 1.689877 1.796360 1.499751 1.689306 1.938216 2.148551 1.914549 1.817598 1.515389 1.581943 1.998217 1.743802 2.246141 2.289210 2.073049 2.481479 1.885277 1.908786 1.815754 1.861533 2.023958 1.681954 2.198736 2.503190 1.840413 2.393674 1.932023 2.317530 3.145012 3.145844 2.476240 2.494480 2.311911 2.117296 2.591753 2.339038 2.399904 2.965211 2.922371 3.057505 2.963556 2.807846 2.967755 2.875046 2.989335 2.726054 2.929204 2.952717 3.026364 2.745876 2.594829 2.676721 2.693078 2.693607 2.694903 2.713200 2.779604 2.799479 2.814783 2.730112 2.967768 2.853049 2.881694 2.918749 4.780971 57.410698 57.409740 57.414703 57.411503 57.399435 57.403999 57.379551 57.390541 57.401861 57.403944 57.399979 57.388358 57.380210 105.849240 5.751971280882D+02 PT1121.200S 2018-03-16T20:45:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.470017 -0.208095 0.479450 -0.401785 0.371885 -0.562131 0.366771 -0.453430 -0.433644 -0.709093 -0.426612 -0.409867 -0.247458 -0.246364 0.200461 0.234223 0.193187 0.281779 0.242278 0.237847 0.207758 0.223390 0.247219 0.245143 0.240139 0.337331 0.230026 0.229608 0.00000 -9.90391 -9.90359 -9.90323 -9.90321 -9.90273 -9.90230 -9.90154 -9.89623 -9.88821 -0.92609 -0.79027 -0.74778 -0.71131 -0.69519 -0.67004 -0.64911 -0.60880 -0.56384 -0.55133 -0.53403 -0.52113 -0.46597 -0.45401 -0.44131 -0.43095 -0.40831 -0.39378 -0.38266 -0.37784 -0.36625 -0.35975 -0.35570 -0.34701 -0.34145 -0.32414 -0.31151 -0.30300 -0.29256 -0.28395 -0.28325 -0.27302 -0.25055 -0.22282 -0.21212 -0.18904 -0.06608 -0.03801 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85944 0.94482 0.93079 1.07928 1.19854 1.15325 0.31690 0.42453 0.42399 1.17445 0.81399 0.73957 0.62678 0.91079 0.85365 0.77764 0.15832 0.11149 0.04752 1.17438 0.81395 0.75565 0.40005 0.89939 0.90335 0.78825 -0.18384 -0.22157 0.17500 1.17433 0.81423 0.72854 0.61383 0.90221 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0.24317 0.51606 0.24779 0.49043 0.17461 0.51623 0.25746 0.51623 0.25771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.463913 -0.214209 0.495378 -0.400935 0.376694 -0.566280 0.380051 -0.447798 -0.430148 -0.690659 -0.425532 -0.408914 -0.244526 -0.243630 0.195561 0.230071 0.186125 0.274780 0.231799 0.234343 0.203239 0.220382 0.243882 0.240761 0.236152 0.334962 0.226303 0.226060 0.00000 -6.84463997e-01 8.05096163e-02 -5.24086104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7397 0.2046 -1.3321 2.2007 -64.5446 -76.4471 -89.8597 0.7125 -0.0353 -3.1159 12.4059 0.5033 -12.9092 0.7125 -0.0353 -3.1159 -8.6521 15.8001 2.8407 10.9648 -7.5156 8.2133 1.0426 4.1016 3.9172 -5.7789 -2876.3544 -611.0889 -498.8901 49.1566 -171.7104 -0.0643 70.7571 -71.6211 110.8325 -607.2772 -646.8855 -190.1411 -5.5881 -32.0789 15.7225 0 -578.2349008 5.784E-9 5.084E-5 9.2234539,0.3742275,-9.5976814,0.5297157,-0.0262472,-2.3165607 C01[X(C13H14O1)] -0.684464 0.0805096 -0.5240861 @ 0.000085735 0.000058444 -0.000097516 -0.000139407 -0.000111665 0.000121891 0.000099240 -0.000082027 0.000057065 0.000055097 0.000026511 -0.000030180 0.000062848 0.000147312 -0.000053832 -0.000077595 0.000004193 -0.000006030 -0.000034988 -0.000155283 0.000066710 0.000044677 0.000056934 -0.000065908 -0.000067071 0.000049186 -0.000001491 0.000015803 0.000008939 0.000074390 0.000032728 -0.000039212 0.000015386 0.000053380 0.000006632 -0.000008766 -0.000056678 -0.000050824 0.000026847 -0.000013064 0.000080170 -0.000023928 0.000017679 0.000028774 -0.000049400 -0.000019119 0.000005036 -0.000005418 -0.000036239 0.000005476 0.000019081 0.000010521 -0.000008944 -0.000001462 -0.000031048 0.000002527 0.000013681 0.000019937 0.000003671 -0.000001658 -0.000014966 0.000013344 0.000010788 0.000003933 -0.000017883 -0.000032822 0.000033696 -0.000001753 -0.000029138 -0.000024559 -0.000003879 -0.000000490 -0.000021524 0.000020827 -0.000001539 -0.000051801 -0.000030283 0.000000342 0.000033385 0.000012288 -0.000011351 0.000019402 -0.000028507 0.000014748 172.13849999999996 AuxInfo=1/0/N:10,4,14,13,12,11,9,8,6,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s3;s7s8;s4;s5;s7;s11;s12s13;s2;s4;s4;s6;s8;s9;s10;s10;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270562 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:10,4,14,13,12,11,9,8,6,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s3;s7s8;s4;s5;s7;s11;s12s13;s2;s4;s4;s6;s8;s9;s10;s10;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32146.inp" -scrdir="/scratch/" chk=000270562-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 000270562 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000280 0.000071 0.032553 0.012249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.129538e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.3605715717 168 392 168 50 50 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,4,14,13,12,11,9,8,6,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s3;s7s8;s4;s5;s7;s11;s12s13;s2;s4;s4;s6;s8;s9;s10;s10;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478707 0.000000 2.411338 1.521672 0.000000 2.481852 1.555055 2.565468 0.000000 4.190295 3.864951 2.466658 4.629356 0.000000 2.790291 2.540147 1.398505 3.368019 1.432433 0.000000 5.049113 4.387602 2.866660 5.169599 1.450259 2.486936 0.000000 3.688390 2.558926 1.434376 3.439794 2.842327 2.444281 2.460079 0.000000 4.816280 3.846882 2.462371 4.651351 2.479087 2.835360 1.433517 1.395853 0.000000 3.878877 2.600682 3.160857 1.543092 5.134970 4.149875 5.298663 3.424119 4.529730 0.000000 5.090017 5.047506 3.786276 5.713237 1.435243 2.507852 2.483412 4.277310 3.784791 6.331042 0.000000 6.435965 5.821795 4.300824 6.554765 2.487317 3.791828 1.434491 3.782994 2.512123 6.586120 2.839634 0.000000 6.437978 6.300057 4.929675 6.957664 2.463020 3.781068 2.850512 5.120461 4.283597 7.406634 1.396716 2.452630 0.000000 7.020223 6.629173 5.138955 7.322997 2.855364 4.287579 2.461110 4.921089 3.783237 7.518597 2.453930 1.396705 1.432503 0.000000 2.129326 1.113181 2.159795 2.178288 4.602100 3.403806 4.867279 2.666817 4.047501 2.807471 5.879382 6.280858 7.057840 7.230971 0.000000 2.714201 2.169971 2.781010 1.106874 4.321434 3.117902 5.072845 3.838393 4.846677 2.188967 5.200579 6.389951 6.461861 6.979809 3.082154 0.000000 2.666572 2.173732 3.498877 1.111461 5.619849 4.281684 6.223220 4.397126 5.676861 2.174780 6.647856 7.624651 7.940514 8.372280 2.519928 1.784394 0.000000 2.455938 2.732983 2.154374 3.418627 2.192706 1.095238 3.480902 3.435135 3.930224 4.506808 2.748940 4.675840 4.139305 4.935341 3.731363 2.961795 4.154194 0.000000 4.036175 2.752223 2.189946 3.526199 3.939151 3.432276 3.453348 1.096981 2.162788 3.230082 5.374128 4.671649 6.192303 5.898629 2.435883 4.187177 4.346132 4.332144 0.000000 5.782231 4.724100 3.457358 5.470845 3.471701 3.932028 2.186586 2.166223 1.096706 5.111004 4.665510 2.743236 4.925652 4.133284 4.744650 5.757301 6.473470 5.026787 2.494560 0.000000 4.198150 2.864739 3.544360 2.201618 5.731957 4.752440 5.724316 3.538065 4.727196 1.106799 7.030419 7.014318 8.077761 8.071332 2.619416 3.115663 2.546504 5.195363 3.002671 5.154286 0.000000 4.669633 3.551691 4.161970 2.191937 5.951014 4.997090 6.165250 4.468491 5.479284 1.104665 7.041408 7.389583 8.100607 8.256097 3.810468 2.538825 2.501156 5.237951 4.288723 6.026726 1.785108 0.000000 4.253475 2.889860 2.876535 2.198293 4.498136 3.769488 4.482793 2.859078 3.730585 1.103859 5.707958 5.680666 6.656243 6.645031 3.195951 2.545070 3.103259 4.326235 2.812147 4.259532 1.787254 1.786298 0.000000 4.920848 5.150681 4.127318 5.741526 2.186150 2.734043 3.473832 4.913239 4.661425 6.567019 1.096655 3.936284 2.168262 3.451699 6.080998 5.102823 6.566425 2.518078 5.992451 5.619273 7.336538 7.208537 6.084441 0.000000 7.190739 6.437372 4.940214 7.159155 3.477528 4.670028 2.186928 4.131967 2.742583 6.996658 3.936536 1.096905 3.450929 2.168336 6.754600 7.103738 8.235097 5.629963 4.836848 2.516061 7.308281 7.800877 6.038051 5.033183 0.000000 0.990999 2.024584 3.273107 2.567339 5.139805 3.721038 6.000451 4.489107 5.698847 4.019665 5.999505 7.398315 7.366581 7.983211 2.451629 2.873172 2.318906 3.291720 4.683047 6.629872 4.276098 4.664162 4.617963 5.749138 8.140268 0.000000 7.213941 7.209796 5.905899 7.822818 3.456809 4.670105 3.946093 6.191133 5.379238 8.341495 2.165422 3.438580 1.095652 2.190914 8.017642 7.236818 8.768275 4.846193 7.270407 6.003853 9.064120 8.981938 7.616459 2.501335 4.348288 8.110054 0.000000 8.111005 7.709989 6.210824 8.387155 3.950978 5.383250 3.455646 5.900374 4.674589 8.514939 3.439872 2.166061 2.191462 1.095693 8.283701 8.036233 9.446386 6.013278 6.828226 4.842424 9.053597 9.226450 7.598726 4.348969 2.502232 9.076250 2.513648 0.000000 C13H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,4,14,13,12,11,9,8,6,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28OCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s5;s3;s7s8;s4;s5;s7;s11;s12s13;s2;s4;s4;s6;s8;s9;s10;s10;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4740025 0.3923948 0.3474976 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= 6328 NPrTT= 32214 LenC2= 5887 LenP2D= 20124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.79D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.994559143726 -578.073543268588 -0.078984124862 -578.222770448524 -0.149227179937 -578.229704943362 -0.006934494837 -578.234148727519 -0.004443784157 -578.234889885965 -0.000741158447 -578.234933720629 -0.000043834664 -578.234936561778 -0.000002841149 -578.234913216896 0.000023344882 -578.234913375781 -0.000000158884 -578.234913417355 -0.000000041574 -578.234913573987 -0.000000156632 -578.234913576327 -0.000000002340 -578.234913576869 -0.000000000542 -578.234913576910 -0.000000000041 -578.234913576907 0.000000000003 -578.234913577 16 5.751971074209e+02 -2.991518438947e+03 1.014725846377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 5.07D+02 1.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 9.96D+01 1.93D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 3.89D-01 6.62D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 9.08D-05 1.18D-03. 54 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 2.32D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.26D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 7.77D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.101 4.922 140.975 -13.101 -13.450 81.021 407.413 13.833 299.363 -43.886 -45.013 131.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.400S 2018-03-16T20:51:38.000+01:00 -18.75816 -9.95497 -9.91199 -9.91142 -9.90918 -9.90391 -9.90359 -9.90323 -9.90320 -9.90273 -9.90230 -9.90154 -9.89623 -9.88820 -0.92609 -0.79027 -0.74779 -0.71131 -0.69519 -0.67004 -0.64911 -0.60880 -0.56384 -0.55133 -0.53403 -0.52113 -0.46598 -0.45401 -0.44131 -0.43095 -0.40831 -0.39378 -0.38266 -0.37784 -0.36624 -0.35975 -0.35570 -0.34701 -0.34145 -0.32414 -0.31151 -0.30300 -0.29256 -0.28395 -0.28324 -0.27302 -0.25055 -0.22282 -0.21212 -0.18904 -0.06608 -0.03801 -0.00594 0.04015 0.05129 0.09128 0.10354 0.10788 0.11704 0.11872 0.12261 0.13247 0.13338 0.13594 0.14223 0.15386 0.16575 0.17250 0.17648 0.18430 0.19634 0.19874 0.20461 0.22441 0.22881 0.24244 0.24540 0.26206 0.26621 0.26706 0.28457 0.28583 0.29457 0.30522 0.31100 0.31932 0.33249 0.34571 0.35184 0.35331 0.36022 0.36895 0.37484 0.37922 0.38332 0.39025 0.39676 0.39799 0.40594 0.42167 0.42925 0.43517 0.44314 0.44328 0.45904 0.47057 0.48704 0.50336 0.52833 0.54096 0.54859 0.56261 0.58242 0.58849 0.61646 0.63637 0.64196 0.64952 0.68794 0.70809 0.73339 0.76000 0.77540 0.78769 0.80986 0.84175 0.88667 0.90333 0.91905 0.93454 0.95187 0.96508 0.98078 0.99503 1.01418 1.01738 1.04625 1.06875 1.07902 1.09368 1.11143 1.13235 1.13744 1.15623 1.17645 1.21255 1.23142 1.29416 1.30688 1.31522 1.41263 1.44521 1.47721 1.71262 22.28781 22.47183 22.52176 22.57178 22.57392 22.59582 22.64134 22.64860 22.68565 22.70179 22.76043 22.77140 22.80185 41.51740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.463916 -0.214216 0.495183 -0.400928 0.376731 -0.566175 0.380095 -0.447852 -0.430102 -0.690567 -0.425484 -0.408952 -0.244572 -0.243636 0.195592 0.230068 0.186116 0.274762 0.231835 0.234336 0.203219 0.220362 0.243849 0.240753 0.236149 0.334966 0.226329 0.226055 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 O C C C C C C C C C C C C C -0.128950 -0.018624 0.495183 0.015256 0.376731 -0.291413 0.380095 -0.216018 -0.195766 -0.023136 -0.184731 -0.172803 -0.018242 -0.017581 0.00000 7.06969138e-01 3.38960170e-01 3.67112734e-01 2.17101468e+02 4.92179657e+00 1.40974794e+02 -1.31009223e+01 -1.34497634e+01 8.10205617e+01 -3.7675 -0.0005 -0.0004 -0.0004 12.2661 15.4852 35.7058 70.2994 108.6587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1334 70.1831 108.6484 161.3715 168.0373 184.8636 234.4003 256.9976 299.3559 316.0121 371.2480 400.4291 415.8211 453.9808 481.0363 512.8277 539.2700 547.6380 624.3758 664.1076 685.9857 756.2943 759.3030 785.8783 804.4066 830.8644 865.7498 878.4012 897.4567 929.8849 953.4362 957.8323 975.3049 983.4748 990.3816 1022.2472 1046.5450 1074.3598 1102.3313 1122.7760 1150.7039 1162.9039 1171.5784 1212.5041 1231.6022 1245.3557 1254.9807 1273.1304 1288.9406 1325.0062 1354.1314 1392.0590 1399.0102 1409.9061 1425.6387 1433.7035 1457.5024 1470.4854 1476.7547 1487.1199 1517.6673 1582.1958 1607.0939 1642.7191 2933.3100 2958.3421 2981.3472 3034.1556 3074.3878 3089.2643 3114.0279 3117.7546 3123.9898 3138.6718 3140.9090 3147.8970 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