Gaussian 09 GINC-KIMIK2065 CBGUSER 000224244 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3481.inp" -scrdir="/scratch/" chk=000224244.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 000224244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 3 4 9 5 10 6 8 11 7 12 13 7 14 15 16 17 18 19 20 1.4649 1.4686 1.5102 1.5228 1.0943 1.5118 1.0934 1.5414 1.5306 1.1204 1.5355 1.1065 1.1121 1.5335 1.1094 1.1043 1.1069 1.1064 1.099 1.0948 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 8 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 6 6 16 4 4 4 18 18 19 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 9 4 9 9 5 10 5 10 10 6 8 11 8 11 11 7 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 117.3843 112.3872 120.8909 119.6321 114.8706 115.2663 112.5655 121.0765 119.5441 115.6854 111.3317 109.8858 107.0368 111.0129 108.453 109.0008 112.4695 110.2047 108.1854 109.986 109.6559 106.1239 111.1123 109.3179 109.9142 109.5763 110.4188 106.3823 111.1631 109.9275 109.5964 110.0857 109.9091 106.0292 110.9746 111.589 111.7181 107.5532 107.1503 107.6326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 8 8 8 11 11 11 2 2 2 6 6 6 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 10 5 10 6 8 11 6 8 11 6 8 11 7 12 13 7 12 13 7 12 13 7 14 15 7 14 15 7 14 15 18 19 20 18 19 20 18 19 20 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 2.8609 -154.5503 157.5685 0.1573 49.4886 -73.9208 167.8526 -19.2024 -142.6118 99.1616 -175.04 61.5506 -56.676 -84.1577 152.7266 37.1079 -16.6475 -139.7633 104.6181 141.5868 18.4711 -97.1476 49.8766 -71.1844 172.4002 172.641 51.58 -64.8354 -67.6328 171.3061 54.8907 57.7962 177.7338 -61.7174 -65.7998 54.1378 174.6866 174.8015 -65.2609 55.2878 47.2996 -74.8456 168.9969 170.5377 48.3925 -67.765 -73.1219 164.7329 48.5754 -66.2247 55.8286 172.2604 54.6844 176.7377 -66.8305 171.5439 -66.4027 50.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2597 LenP2D= 9741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.61D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00359 0.00558 0.01131 0.01891 0.02027 0.03075 0.03338 0.03590 0.04177 0.04585 0.04836 0.04978 0.05326 0.05484 0.05612 0.05901 0.07092 0.08075 0.08151 0.08448 0.08936 0.11892 0.13163 0.14007 0.14621 0.14960 0.15663 0.16005 0.16020 0.16191 0.17994 0.19409 0.22354 0.25663 0.27465 0.27856 0.28417 0.29502 0.29624 0.30025 0.31324 0.32186 0.32496 0.32787 0.32959 0.32998 0.33186 0.33261 0.33920 0.34269 0.34341 0.34402 0.37564 RFO step: Lambda=-1.44189918D-07. 1 2 3 0.00117182 0.00000108 0.00000000 0.00000120 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.86652 2.87944 2.83948 2.88083 2.07980 2.88368 2.07641 2.93004 2.92226 2.10354 2.92964 2.09208 2.09280 2.91936 2.09329 2.09188 2.09634 2.09124 2.08828 2.08931 2.09013 2.02048 1.96582 2.12018 2.06334 2.01759 2.01955 1.95375 2.11668 2.05646 2.03359 1.94187 1.92812 1.85638 1.95391 1.88234 1.89747 1.97224 1.90411 1.88178 1.91799 1.92036 1.86389 1.94356 1.90220 1.90267 1.91404 1.92580 1.87408 1.94962 1.90922 1.91032 1.90041 1.92881 1.86333 1.92218 1.93483 1.94819 1.88913 1.88427 1.88333 0.00350 -2.71372 2.70224 -0.01498 0.88616 -1.29532 2.93162 -0.33411 -2.51559 1.71135 -3.04371 1.05799 -0.99825 -1.41988 2.72427 0.70628 -0.21061 -2.34964 1.91555 2.51188 0.37285 -1.64514 0.87662 -1.23718 3.00546 3.04357 0.92977 -1.11077 -1.15298 3.01640 0.97586 1.06478 -3.12816 -1.02801 -1.10983 0.98042 3.08056 3.09562 -1.09731 1.00283 0.75219 -1.35313 2.89412 2.88347 0.77815 -1.25779 -1.35213 2.82574 0.78980 -1.12212 0.98833 3.02972 0.98475 3.09520 -1.14659 3.04567 -1.12707 0.91432 -0.00012 -0.00011 -0.00002 0.00007 0.00004 0.00006 0.00003 0.00004 0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00002 0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00056 -0.00067 0.00013 0.00019 0.00011 -0.00002 0.00013 0.00001 -0.00008 -0.00010 0.00005 0.00004 0.00010 0.00000 0.00006 0.00004 0.00015 0.00000 0.00022 0.00017 0.00018 0.00001 0.00023 -0.00013 0.00000 0.00006 0.00025 0.00016 0.00007 0.00000 -0.00019 -0.00022 -0.00006 0.00007 0.00002 0.00012 0.00008 0.00024 -0.00012 0.00002 -0.00012 0.00026 -0.00031 -0.00006 0.00004 -0.00008 0.00009 0.00001 0.00001 0.00022 -0.00002 -0.00001 -0.00016 0.00006 -0.00010 0.00013 -0.00001 -0.00001 -0.00012 -0.00003 0.00002 -0.00024 0.00012 -0.00043 -0.00007 -0.00129 -0.00111 -0.00121 -0.00104 -0.00086 -0.00096 -0.00084 -0.00066 -0.00077 0.00154 0.00162 0.00204 0.00154 0.00162 0.00204 0.00123 0.00131 0.00172 0.00101 0.00091 0.00093 0.00078 0.00068 0.00070 0.00097 0.00087 0.00089 -0.00042 -0.00049 -0.00047 -0.00011 -0.00017 -0.00016 -0.00032 -0.00039 -0.00037 -0.00151 -0.00144 -0.00130 -0.00159 -0.00151 -0.00138 -0.00188 -0.00181 -0.00167 0.00026 0.00026 0.00008 0.00032 0.00033 0.00015 0.00039 0.00040 0.00022 -0.00009 -0.00003 -0.00014 0.00006 -0.00003 0.00011 -0.00003 0.00007 0.00019 -0.00004 0.00010 0.00002 -0.00009 0.00011 -0.00012 0.00000 -0.00012 -0.00002 -0.00016 -0.00005 -0.00009 -0.00012 0.00005 0.00012 0.00022 -0.00023 0.00022 0.00004 0.00003 0.00019 -0.00027 -0.00003 0.00009 -0.00015 0.00012 -0.00012 0.00006 0.00005 -0.00028 -0.00001 0.00001 0.00006 0.00018 0.00007 -0.00019 0.00004 0.00005 -0.00008 0.00010 0.00018 -0.00011 -0.00005 -0.00010 -0.00002 0.00009 -0.00008 0.00008 0.00006 -0.00004 0.00005 -0.00008 -0.00045 -0.00023 -0.00024 -0.00002 0.00016 -0.00005 -0.00009 0.00014 -0.00007 -0.00011 -0.00017 -0.00037 -0.00041 0.00059 0.00075 0.00069 0.00070 0.00086 0.00080 0.00058 0.00075 0.00069 -0.00014 -0.00012 -0.00017 0.00005 0.00007 0.00002 0.00013 0.00015 0.00010 0.00011 0.00007 0.00006 0.00000 -0.00005 -0.00006 0.00002 -0.00002 -0.00003 -0.00065 -0.00057 -0.00058 -0.00097 -0.00089 -0.00090 -0.00072 -0.00063 -0.00065 0.00037 0.00029 0.00032 0.00022 0.00013 0.00017 0.00032 0.00023 0.00027 -0.00065 -0.00070 -0.00001 0.00025 0.00009 0.00009 0.00010 0.00008 0.00011 -0.00013 0.00015 0.00006 0.00000 0.00011 -0.00006 0.00004 0.00003 -0.00002 0.00005 0.00012 0.00009 -0.00011 0.00028 -0.00001 0.00021 -0.00018 0.00047 0.00020 0.00010 0.00019 -0.00047 -0.00025 0.00003 -0.00008 0.00014 0.00000 0.00015 0.00029 -0.00040 0.00001 -0.00012 0.00032 -0.00013 0.00001 -0.00015 -0.00003 0.00014 -0.00008 0.00011 0.00040 -0.00013 -0.00006 -0.00026 0.00004 -0.00001 0.00006 0.00007 0.00006 -0.00016 0.00002 -0.00006 -0.00069 -0.00011 -0.00067 -0.00008 -0.00113 -0.00116 -0.00130 -0.00090 -0.00092 -0.00107 -0.00101 -0.00103 -0.00118 0.00213 0.00238 0.00273 0.00224 0.00248 0.00284 0.00181 0.00205 0.00241 0.00087 0.00079 0.00076 0.00083 0.00075 0.00072 0.00110 0.00102 0.00099 -0.00031 -0.00042 -0.00041 -0.00011 -0.00022 -0.00021 -0.00030 -0.00041 -0.00040 -0.00216 -0.00200 -0.00188 -0.00256 -0.00240 -0.00228 -0.00260 -0.00244 -0.00232 0.00063 0.00055 0.00040 0.00054 0.00046 0.00031 0.00071 0.00063 0.00048 2.86587 2.87874 2.83946 2.88109 2.07989 2.88377 2.07651 2.93012 2.92237 2.10340 2.92979 2.09214 2.09280 2.91947 2.09323 2.09192 2.09637 2.09122 2.08834 2.08944 2.09023 2.02037 1.96611 2.12016 2.06355 2.01741 2.02002 1.95394 2.11678 2.05665 2.03312 1.94162 1.92815 1.85630 1.95406 1.88235 1.89761 1.97253 1.90371 1.88179 1.91787 1.92068 1.86376 1.94358 1.90206 1.90264 1.91417 1.92572 1.87419 1.95003 1.90909 1.91026 1.90016 1.92885 1.86332 1.92224 1.93490 1.94825 1.88897 1.88429 1.88327 0.00281 -2.71383 2.70157 -0.01506 0.88502 -1.29648 2.93032 -0.33501 -2.51651 1.71028 -3.04472 1.05696 -0.99943 -1.41775 2.72664 0.70901 -0.20836 -2.34716 1.91839 2.51370 0.37490 -1.64273 0.87749 -1.23639 3.00622 3.04440 0.93052 -1.11005 -1.15189 3.01742 0.97685 1.06447 -3.12858 -1.02842 -1.10994 0.98019 3.08035 3.09533 -1.09772 1.00243 0.75003 -1.35514 2.89224 2.88091 0.77574 -1.26007 -1.35472 2.82330 0.78749 -1.12149 0.98887 3.03012 0.98529 3.09566 -1.14628 3.04638 -1.12644 0.91481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000023 0.005961 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.593280e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 3 4 9 5 10 6 8 11 7 12 13 7 14 15 16 17 18 19 20 1.5169 1.5237 1.5026 1.5245 1.1006 1.526 1.0988 1.5505 1.5464 1.1131 1.5503 1.1071 1.1075 1.5449 1.1077 1.107 1.1093 1.1066 1.1051 1.1056 1.1061 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 8 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 6 6 16 4 4 4 18 18 19 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 9 4 9 9 5 10 5 10 10 6 8 11 8 11 11 7 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 115.7651 112.6332 121.4772 118.2204 115.5991 115.7118 111.9415 121.2766 117.8266 116.5161 111.2608 110.4731 106.3625 111.9511 107.8503 108.7169 113.0009 109.0977 107.8182 109.8925 110.0285 106.7933 111.358 108.9883 109.0152 109.6662 110.3401 107.3769 111.7051 109.3902 109.4535 108.8858 110.5127 106.7612 110.1329 110.8573 111.6231 108.2391 107.9607 107.9068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 9 1 1 1 3 3 3 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 8 8 8 11 11 11 2 2 2 6 6 6 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 10 5 10 6 8 11 6 8 11 6 8 11 7 12 13 7 12 13 7 12 13 7 14 15 7 14 15 7 14 15 18 19 20 18 19 20 18 19 20 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 0.2007 -155.4847 154.8272 -0.8582 50.773 -74.2165 167.9694 -19.1431 -144.1327 98.0532 -174.3918 60.6186 -57.1955 -81.3533 156.0889 40.4666 -12.0669 -134.6246 109.7531 143.9204 21.3626 -94.2597 50.2265 -70.8854 172.2004 174.3836 53.2717 -63.6425 -66.0611 172.827 55.9127 61.0073 -179.2302 -58.9009 -63.5888 56.1737 176.503 177.3662 -62.8713 57.458 43.0973 -77.5287 165.8207 165.2105 44.5846 -72.0661 -77.4711 161.903 45.2523 -64.2928 56.627 173.5902 56.422 177.3419 -65.6949 174.5039 -64.5763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13263 0.85903 0.97007 0.95245 1.01407 1.29452 1.04117 0.25897 0.44926 0.32082 1.17440 0.81404 0.76119 0.55392 0.88866 0.91445 0.77118 0.01878 0.13195 0.08721 1.17438 0.81409 0.76207 0.53975 0.85965 0.91685 0.79971 0.01803 0.11962 0.08591 1.17432 0.81414 0.72870 0.53601 0.86903 0.86177 0.89558 0.01195 0.02774 0.11366 1.17426 0.81424 0.72687 0.61891 0.89667 0.86104 0.92171 0.15574 0.05676 0.20982 1.17428 0.81424 0.72275 0.63897 0.86789 0.89562 0.90244 0.07435 0.17502 0.16447 1.17428 0.81425 0.72340 0.62217 0.87070 0.88235 0.91090 0.07971 0.13309 0.21039 1.17422 0.81430 0.72575 0.69491 0.88000 0.92491 0.91923 0.15896 0.22605 0.22486 0.52060 0.25958 0.52108 0.25915 0.51026 0.29442 0.51369 0.28062 0.50756 0.26871 0.51035 0.27710 0.51609 0.27747 0.51525 0.27761 0.51519 0.28092 0.51099 0.25132 0.51489 0.26828 0.51572 0.27099 -0.3168 1.3990 1.6908 2.2173 -46.5062 -51.4083 -50.1953 0.1856 0.2495 -3.5317 2.8637 -2.0383 -0.8254 0.1856 0.2495 -3.5317 -11.0796 -4.3305 -0.9207 -1.3971 -5.6817 0.5516 -1.6140 -1.6730 6.1491 0.7052 -679.8359 -431.7858 -134.4340 7.9487 0.7402 6.9382 -9.6307 3.6116 4.7283 -176.0270 -133.8793 -95.6346 -2.0493 0.6971 -1.2020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.516896 0.000000 1.523736 1.502587 0.000000 2.575920 1.524472 2.640824 0.000000 2.582233 2.639548 1.525980 3.090854 0.000000 2.999741 2.538174 2.911335 1.550512 2.561540 0.000000 3.336461 2.929210 2.565313 2.556443 1.550298 1.544859 0.000000 3.211299 2.522787 3.856430 1.546394 4.457966 2.566713 3.934105 0.000000 2.190247 1.100582 2.243440 2.232748 3.585581 3.534530 3.935708 2.851151 0.000000 2.186395 2.237520 1.098791 3.583050 2.243459 3.992174 3.485340 4.740186 2.535968 0.000000 3.478239 2.125845 3.169340 1.113143 3.549880 2.168245 2.824787 2.176044 2.515936 3.961040 0.000000 3.479058 3.427962 2.158637 3.977022 1.107082 3.503561 2.190211 5.429131 4.212958 2.409097 4.217992 0.000000 2.678482 3.266782 2.142272 3.709438 1.107460 2.957945 2.192240 4.864063 4.250110 2.789318 4.376004 1.777795 0.000000 2.761875 2.865474 3.108918 2.179179 2.775948 1.107722 2.182993 2.748198 3.896550 4.197834 3.081277 3.835105 2.752044 0.000000 4.062459 3.482985 3.982891 2.178977 3.520412 1.106976 2.191081 2.831252 4.372512 5.044685 2.459328 4.352064 3.902119 1.784623 0.000000 3.977597 3.183164 2.959355 2.759254 2.185406 2.174086 1.109337 4.229165 4.002215 3.709121 2.571716 2.428040 3.086699 3.092024 2.545938 0.000000 4.187110 3.988787 3.497119 3.517214 2.184217 2.193027 1.106635 4.751578 5.022943 4.365599 3.788629 2.602519 2.433976 2.566588 2.491757 1.778574 0.000000 2.907189 2.780503 3.930763 2.188358 4.543421 2.845893 4.231931 1.105073 3.197764 4.817329 3.096754 5.598578 4.705839 2.576680 3.252008 4.767849 4.959255 0.000000 4.196636 3.489260 4.738521 2.197997 5.094003 2.798208 4.264670 1.105618 3.867775 5.683659 2.542219 6.052461 5.488648 3.038158 2.613515 4.498112 4.922855 1.791193 0.000000 3.624757 2.786756 4.268202 2.207994 5.134799 3.535003 4.757054 1.106051 2.667819 4.973421 2.518732 6.028592 5.629744 3.790668 3.822089 4.902006 5.669719 1.788390 1.788220 0.000000 2.9813609 2.0352688 1.4100212 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2596 LenP2D= 9717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.68D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.474746234865 -348.524014672369 -0.049268437504 -348.647323282924 -0.123308610555 -348.649348440333 -0.002025157409 -348.655294843219 -0.005946402886 -348.655372075846 -0.000077232627 -348.655378709096 -0.000006633251 -348.655408761135 -0.000030052039 -348.655408816736 -0.000000055600 -348.655408958994 -0.000000142258 -348.655408981662 -0.000000022668 -348.655408982464 -0.000000000803 -348.655408982517 -0.000000000052 -348.655408982532 -0.000000000015 -348.655408982529 0.000000000002 -348.655408983 15 3.471410096442e+02 -1.608510719846e+03 5.143662586624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15921232. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24636710e-01 5.50403077e-01 6.65212089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008956924 -0.014168281 -0.035367695 0.001655239 0.007645065 0.016988490 -0.009384348 0.000351082 0.012757221 0.000137806 0.001882610 0.002778202 -0.008446548 0.004120631 -0.003573824 0.000257004 0.002425260 -0.001909636 -0.003575313 0.008551374 -0.002002943 0.003846996 -0.002809179 -0.001783518 -0.000187871 -0.002279887 0.004980563 -0.000237365 -0.002865875 0.003996172 -0.001625211 -0.001975702 -0.004511385 0.000252789 -0.000830736 0.001238842 0.000986179 -0.000508011 0.002296950 -0.000251872 -0.000712487 0.000788581 0.001824909 0.000943825 0.001544317 0.001360818 -0.000715938 0.001607766 -0.001019976 0.000309545 -0.000392910 -0.002010077 -0.001359901 -0.003916689 0.003258107 0.006446251 0.000023938 0.004201809 -0.004449645 0.004457558 0.035367695 0.006589222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -348.659061258588 -348.659082168866 -0.000020910277 -348.659081811386 0.000000357480 -348.659082319138 -0.000000507752 -348.659082340112 -0.000000020974 -348.659082342885 -0.000000002773 -348.659082342931 -0.000000000046 -348.659082342930 0.000000000001 -348.659082342934 -0.000000000004 -348.659082343 9 3.468563291140e+02 -1.600916273307e+03 5.107872009557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15920638. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -18.755614 -9.944909 -9.942685 -9.905874 -9.897766 -9.893878 -9.888003 -9.880064 -0.943973 -0.737694 -0.695346 -0.631237 -0.598825 -0.552949 -0.527757 -0.473775 -0.452201 -0.402927 -0.401410 -0.388309 -0.361585 -0.346148 -0.339211 -0.328558 -0.316567 -0.306512 -0.283098 -0.273810 -0.269360 -0.245449 -0.200162 0.042811 0.048276 0.091383 0.103205 0.112583 0.112862 0.127889 0.130961 0.141477 0.152079 0.166262 0.177450 0.182513 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13274 0.85896 0.97570 0.96680 1.01151 1.29463 0.99840 0.28794 0.46494 0.32771 1.17446 0.81403 0.76067 0.56490 0.89341 0.90732 0.75270 0.01177 0.13041 0.09469 1.17445 0.81408 0.76078 0.55717 0.86336 0.91133 0.77596 0.01235 0.11957 0.09523 1.17433 0.81414 0.72848 0.54235 0.86375 0.85918 0.89632 0.01433 0.03240 0.11212 1.17428 0.81425 0.72658 0.62442 0.89175 0.85288 0.92563 0.15253 0.05927 0.20708 1.17430 0.81424 0.72252 0.64323 0.86225 0.89214 0.90355 0.07206 0.16556 0.16822 1.17430 0.81426 0.72309 0.62955 0.86607 0.87751 0.90994 0.08155 0.13803 0.20762 1.17425 0.81432 0.72467 0.70360 0.86981 0.91832 0.91688 0.15526 0.21989 0.22810 0.51759 0.26431 0.51808 0.26443 0.51296 0.29445 0.51297 0.28378 0.50915 0.26287 0.51052 0.27445 0.51482 0.28424 0.51442 0.28332 0.51459 0.28011 0.50839 0.25571 0.51064 0.27833 0.51120 0.27954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.319320 -0.104362 -0.084290 -0.037397 -0.428655 -0.418072 -0.421917 -0.725101 0.218103 0.217490 0.192584 0.203251 0.227979 0.215030 0.200936 0.202253 0.205297 0.235896 0.211036 0.209258 0.00000 -1.56073997e-01 5.79499221e-01 7.58624295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3967 1.4729 1.9282 2.4587 -46.4484 -51.5288 -50.2846 0.2262 0.1998 -3.8692 2.9722 -2.1082 -0.8640 0.2262 0.1998 -3.8692 -11.3900 -4.1135 1.2606 -1.6294 -5.4283 1.1889 -1.9312 -1.5748 7.3935 0.9397 -692.9542 -438.1313 -136.9338 9.0523 1.1856 8.2698 -12.0617 2.8864 2.7469 -178.7906 -135.7091 -97.2057 -2.6402 0.9189 -1.0619 0 -348.6590823 2.713E-9 5.672E-5 2.2097278,-1.567369,-0.6423588,0.1681916,0.1485234,-2.8766893 C01 [X(C7H12O1)] -0.156074 0.5794992 0.7586243 @ -0.000021020 0.000093237 0.000199243 -0.000157938 -0.000086833 -0.000142229 0.000165678 -0.000098943 -0.000130434 0.000072580 0.000050294 0.000043103 -0.000068489 0.000052466 -0.000015495 -0.000002170 0.000018973 -0.000024773 -0.000019138 0.000046180 -0.000010661 -0.000001975 -0.000037696 -0.000008508 0.000041670 0.000000590 0.000032281 -0.000055735 0.000004714 0.000007199 -0.000023651 -0.000027710 -0.000032577 0.000005459 -0.000014510 0.000026355 -0.000013049 -0.000005505 0.000015903 0.000005134 -0.000004181 0.000018066 0.000012505 0.000008879 0.000017456 0.000012584 -0.000005526 0.000013058 0.000000697 -0.000007359 0.000000963 -0.000003655 0.000001048 -0.000020759 0.000029174 0.000032873 -0.000008427 0.000021340 -0.000020991 0.000020235 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000224244 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3907.inp" -scrdir="/scratch/" chk=000224244-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000263 0.000074 0.003547 0.001272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.707048e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 394.6136310679 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.516897 0.000000 1.523736 1.502588 0.000000 2.575920 1.524472 2.640824 0.000000 2.582233 2.639549 1.525980 3.090854 0.000000 2.999741 2.538175 2.911335 1.550512 2.561540 0.000000 3.336461 2.929210 2.565313 2.556443 1.550298 1.544859 0.000000 3.211300 2.522787 3.856431 1.546394 4.457967 2.566713 3.934105 0.000000 2.190247 1.100582 2.243440 2.232748 3.585581 3.534530 3.935708 2.851152 0.000000 2.186395 2.237521 1.098791 3.583050 2.243459 3.992174 3.485340 4.740187 2.535968 0.000000 3.478239 2.125844 3.169340 1.113143 3.549880 2.168245 2.824787 2.176044 2.515936 3.961041 0.000000 3.479058 3.427962 2.158636 3.977021 1.107082 3.503561 2.190211 5.429131 4.212958 2.409097 4.217992 0.000000 2.678481 3.266782 2.142272 3.709438 1.107460 2.957945 2.192240 4.864063 4.250111 2.789318 4.376004 1.777796 0.000000 2.761875 2.865475 3.108919 2.179179 2.775949 1.107722 2.182994 2.748197 3.896551 4.197835 3.081277 3.835106 2.752045 0.000000 4.062459 3.482985 3.982891 2.178977 3.520412 1.106976 2.191081 2.831251 4.372512 5.044685 2.459328 4.352064 3.902119 1.784622 0.000000 3.977597 3.183164 2.959355 2.759254 2.185406 2.174085 1.109336 4.229165 4.002216 3.709122 2.571716 2.428040 3.086700 3.092023 2.545937 0.000000 4.187110 3.988787 3.497118 3.517214 2.184216 2.193026 1.106635 4.751577 5.022943 4.365599 3.788629 2.602518 2.433976 2.566588 2.491757 1.778574 0.000000 2.907190 2.780503 3.930764 2.188358 4.543421 2.845893 4.231931 1.105073 3.197765 4.817330 3.096754 5.598579 4.705839 2.576679 3.252007 4.767848 4.959255 0.000000 4.196636 3.489260 4.738521 2.197997 5.094003 2.798208 4.264670 1.105617 3.867775 5.683659 2.542218 6.052461 5.488648 3.038158 2.613514 4.498111 4.922855 1.791193 0.000000 3.624757 2.786756 4.268202 2.207994 5.134799 3.535003 4.757054 1.106051 2.667819 4.973421 2.518732 6.028592 5.629744 3.790667 3.822088 4.902006 5.669718 1.788390 1.788220 0.000000 C7H12O 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 0 100.07430000000001 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.9813606 2.0352684 1.4100211 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= 2628 NPrTT= 13084 LenC2= 2596 LenP2D= 9717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.68D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.485278348553 -348.529349511484 -0.044071162931 -348.643830842905 -0.114481331421 -348.648510922514 -0.004680079609 -348.658845973832 -0.010335051318 -348.658932638980 -0.000086665148 -348.658941786039 -0.000009147059 -348.658942195884 -0.000000409845 -348.659074973579 -0.000132777695 -348.659075192349 -0.000000218771 -348.659075151915 0.000000040434 -348.659075204446 -0.000000052531 -348.659075205068 -0.000000000622 -348.659075205152 -0.000000000084 -348.659075205153 -0.000000000001 -348.659075205158 -0.000000000005 -348.659075205 16 3.468563322060e+02 -1.600916146377e+03 5.107871078975e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15920814. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15921256. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 7.20D+01 3.29D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 6.94D+00 6.43D-01. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 1.04D-02 2.02D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 2.05D-06 2.07D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 8.76D-11 1.58D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 4.55D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.558 0.075 70.809 0.724 0.864 62.518 124.904 0.224 109.124 1.275 -5.422 115.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.200S Sat Dec 2 13:25:02 2017 -18.75562 -9.94491 -9.94269 -9.90588 -9.89776 -9.89388 -9.88800 -9.88007 -0.94398 -0.73769 -0.69535 -0.63124 -0.59883 -0.55295 -0.52776 -0.47378 -0.45220 -0.40293 -0.40141 -0.38831 -0.36158 -0.34615 -0.33921 -0.32856 -0.31657 -0.30651 -0.28310 -0.27381 -0.26936 -0.24545 -0.20017 0.04281 0.04827 0.09139 0.10321 0.11258 0.11286 0.12789 0.13096 0.14148 0.15208 0.16626 0.17745 0.18251 0.19038 0.20051 0.20690 0.21334 0.22994 0.23965 0.25455 0.26943 0.28446 0.28868 0.30272 0.31792 0.33184 0.34515 0.35541 0.35864 0.36892 0.39014 0.40825 0.42518 0.43748 0.46477 0.47089 0.47690 0.51360 0.52500 0.59656 0.61089 0.64883 0.66884 0.75805 0.84263 0.85006 0.86317 0.92817 0.96848 0.99896 1.00280 1.02216 1.05895 1.07268 1.09941 1.11491 1.13338 1.16196 1.16790 1.19823 1.27787 1.31194 1.37356 1.45307 1.64316 22.40089 22.55840 22.57605 22.63265 22.64288 22.67333 22.68211 41.50568 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 O C C C C C C C H H H H H H H H H H H H -0.319323 -0.104375 -0.084302 -0.037443 -0.428502 -0.418017 -0.422072 -0.725045 0.218110 0.217486 0.192581 0.203232 0.227941 0.215028 0.200952 0.202271 0.205310 0.235890 0.211021 0.209255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.319323 0.113736 0.133184 0.155138 0.002671 -0.002036 -0.014491 -0.068879 0.00000 1.77792469e-01 5.74130154e-01 -7.57906819e-01 8.45579778e+01 7.50467984e-02 7.08090602e+01 7.24071636e-01 8.63965316e-01 6.25180490e+01 -22.4256 -15.2360 -0.0006 -0.0005 0.0008 18.5500 99.3914 194.2255 218.7464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.2421 194.2107 218.7455 253.4308 306.5059 348.7055 422.2449 452.1749 560.7720 620.2873 695.0668 748.0698 800.1886 841.5691 856.7364 893.8764 942.5392 969.8952 980.9644 1030.4366 1054.3746 1075.2342 1091.7958 1121.1997 1150.3885 1169.2093 1209.6648 1239.7097 1261.4666 1286.6644 1314.6187 1330.2094 1342.1529 1347.2922 1360.4063 1383.1837 1406.5913 1453.1149 1460.4388 1472.3170 1473.6807 1481.4871 2945.3202 2971.7124 2976.4197 2986.2054 2986.8471 3032.6707 3043.5465 3051.4982 3065.1642 3070.4645 3081.2341 3091.7455 2.5491 1.9402 1.3269 1.8863 2.3874 3.7080 2.5025 3.2813 2.8134 2.8733 3.8149 2.6117 3.2526 1.5376 2.6858 2.1535 2.4334 1.3903 1.4359 1.3385 1.6978 1.6836 1.8876 1.6638 1.3725 1.5150 1.5700 1.2531 1.2489 1.2915 1.2770 1.5087 1.5900 1.5441 1.4785 1.2780 2.7646 1.1147 1.0831 1.0879 1.0480 1.0629 1.0816 1.0626 1.0359 1.0607 1.0615 1.0965 1.1016 1.1030 1.0887 1.0981 1.1000 1.0935 0.0148 0.0431 0.0374 0.0714 0.1321 0.2656 0.2629 0.3953 0.5213 0.6514 1.0859 0.8611 1.2271 0.6416 1.1615 1.0138 1.2737 0.7706 0.8141 0.8374 1.1120 1.1468 1.3257 1.2323 1.0701 1.2202 1.3536 1.1347 1.1710 1.2598 1.3003 1.5729 1.6875 1.6514 1.6122 1.4406 3.2227 1.3867 1.3611 1.3894 1.3409 1.3745 5.5283 5.5288 5.4069 5.5731 5.5795 5.9416 6.0121 6.0516 6.0264 6.0996 6.1529 6.1585 1.1449 4.0591 0.9719 0.5168 1.3617 7.6453 1.1102 0.3754 2.4073 2.0490 7.5631 12.7109 16.4225 7.1028 9.8462 5.9604 4.7452 4.3393 9.4980 4.4908 1.4536 0.2701 2.2997 1.9375 0.3217 0.7334 0.1173 0.9473 0.8095 0.3181 2.7151 2.8223 0.0834 1.9243 0.8397 16.9865 2.8815 9.7745 6.6852 12.3733 12.8996 10.7645 26.6600 36.5292 31.3828 32.9396 38.4670 40.9842 25.9368 53.4088 14.8633 47.5260 39.8352 71.2327 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.08 0.10 -0.02 -0.04 0.08 -0.01 -0.02 -0.03 0.01 -0.01 0.01 0.04 0.00 -0.18 0.00 -0.09 0.12 -0.03 0.01 0.07 -0.07 0.06 -0.17 -0.08 -0.09 0.18 -0.04 -0.06 0.01 0.16 0.02 0.01 -0.10 0.04 -0.40 0.30 -0.05 -0.26 0.04 -0.23 0.08 -0.02 -0.09 0.26 -0.10 0.17 0.11 -0.02 -0.06 0.16 -0.24 0.06 -0.16 -0.03 0.09 -0.25 -0.03 0.09 -0.25 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