Gaussian 09 GINC-KIMIK2072 CBGUSER 000183890 EM64L-G09RevD.01 14-Oct-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 116.0737 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(5,6)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1s3;s1s3;s3;s2s3;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32498.inp" -scrdir="/scratch/" chk=000183890.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 000183890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 5 7 23 4 5 6 7 10 11 12 13 8 14 15 16 17 9 18 19 20 21 22 1.474 1.4728 1.433 0.9776 1.5572 1.5596 1.5264 1.5338 1.093 1.0948 1.0942 1.0932 1.5354 1.108 1.1115 1.1052 1.1079 1.5267 1.1089 1.1071 1.0966 1.0959 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 4 5 5 6 1 1 1 3 3 10 1 1 1 3 3 12 3 3 3 8 8 14 2 2 2 3 3 16 6 6 6 9 9 18 8 8 8 20 20 21 1 2 3 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 9 9 9 9 9 9 5 23 5 6 7 6 7 7 3 10 11 10 11 11 3 12 13 12 13 13 8 14 15 14 15 15 3 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 91.5313 110.4722 85.2864 115.6387 113.2864 114.3786 113.6771 112.1209 91.598 109.1262 108.9613 117.2132 116.2237 111.4632 91.5491 109.0882 108.9585 116.5982 117.0832 111.3095 113.0017 110.0177 108.6683 109.5288 109.2889 106.0953 111.6036 109.032 102.6448 112.101 111.6524 109.3737 111.4067 109.7448 110.228 109.5108 109.6774 106.1328 111.5815 111.8133 111.1415 107.4096 107.2669 107.3884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 23 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 5 5 5 7 7 7 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 10 11 3 12 13 3 16 17 1 10 11 1 10 11 1 10 11 1 12 13 1 12 13 1 12 13 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 -1.4613 -121.0575 117.0281 1.4591 -117.4429 120.8565 -61.5358 62.8435 178.7575 1.3842 113.8989 -110.7076 116.2077 -131.2776 4.1159 -112.3937 0.121 135.5145 -1.3853 110.9114 -113.6483 -117.4444 -5.1477 130.2926 112.0038 -135.6995 -0.2592 63.9341 -58.8286 -174.5845 160.6777 37.915 -77.8409 -68.0124 169.2249 53.4689 171.4461 48.8062 -74.316 76.2229 -46.417 -169.5392 -55.4406 -178.0805 58.7973 -176.6155 61.9278 -54.6165 -53.5811 -175.0379 68.4179 62.2541 -59.2027 -175.7469 -59.6531 60.6708 -179.3358 61.9397 -177.7364 -57.743 178.0299 -61.6462 58.3472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3314 LenP2D= 11925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.67D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00278 0.00335 0.00412 0.00490 0.01141 0.02762 0.02999 0.03569 0.03581 0.04812 0.04960 0.04979 0.05075 0.05163 0.05465 0.05502 0.05581 0.06065 0.06915 0.07695 0.07933 0.08236 0.08521 0.08595 0.10243 0.10607 0.10714 0.12014 0.12204 0.12383 0.14109 0.15938 0.16026 0.16073 0.16601 0.19218 0.21935 0.22985 0.23193 0.24784 0.26284 0.29013 0.29165 0.29845 0.30260 0.31713 0.32702 0.32759 0.32842 0.32955 0.33030 0.33242 0.33827 0.34087 0.34156 0.34218 0.34282 0.34392 0.34534 0.36044 0.42381 0.54595 RFO step: Lambda=-1.97078021D-07. 1 2 3 0.00241104 0.00000511 0.00000000 0.00000490 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.85832 2.85442 2.78104 1.87222 2.95764 2.96094 2.91586 2.91426 2.09072 2.08957 2.08994 2.09460 2.92301 2.09721 2.09473 2.10051 2.08379 2.91724 2.09163 2.09806 2.09047 2.09074 2.08866 1.56888 1.90107 1.50061 2.01702 1.95310 2.00322 1.97009 1.97336 1.60434 1.93602 1.93937 2.03644 2.00451 1.92099 1.60451 1.93935 1.93312 2.00896 2.03706 1.91872 1.99840 1.89315 1.89919 1.90435 1.89826 1.86607 1.97086 1.93381 1.81789 1.91249 1.93581 1.88987 1.95834 1.91214 1.91445 1.90556 1.90851 1.86232 1.93539 1.93906 1.94482 1.87904 1.88062 1.88221 -0.07089 -2.15815 1.98209 0.07081 -1.98712 2.15808 -1.12418 1.02874 3.05724 0.06850 2.06923 -1.92783 2.08609 -2.19637 0.08976 -1.90486 0.09586 2.38199 -0.06860 1.92891 -2.06624 -2.09950 -0.10199 2.18604 1.88794 -2.39774 -0.10971 1.21337 -0.91786 -2.94196 2.91977 0.78854 -1.23556 -1.06923 3.08272 1.05863 3.00366 0.83898 -1.24657 1.34513 -0.81955 -2.90510 -0.96535 -3.13003 1.06760 -3.02562 1.13804 -0.90073 -0.90051 -3.02003 1.22438 1.12920 -0.99033 -3.02910 -1.03296 1.05606 -3.12779 1.09034 -3.10383 -1.00450 3.12196 -1.07221 1.02712 -0.00006 -0.00009 -0.00014 0.00009 -0.00001 0.00003 -0.00005 0.00006 0.00005 0.00002 0.00003 0.00005 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00022 -0.00024 -0.00031 -0.00013 0.00025 0.00018 -0.00007 0.00010 -0.00001 0.00005 0.00009 -0.00008 -0.00005 0.00004 0.00012 0.00001 0.00007 -0.00027 0.00006 0.00004 0.00006 0.00005 0.00006 0.00005 0.00039 -0.00023 0.00043 -0.00030 0.00050 -0.00017 -0.00022 -0.00006 0.00008 0.00004 0.00024 -0.00044 0.00012 -0.00002 0.00004 0.00003 -0.00053 0.00041 0.00007 -0.00002 0.00018 0.00002 -0.00001 0.00007 -0.00025 0.00010 0.00001 0.00032 -0.00024 -0.00010 -0.00006 0.00017 -0.00009 0.00002 0.00006 0.00001 -0.00018 0.00017 0.00011 -0.00003 -0.00006 -0.00013 -0.00008 -0.00193 -0.00219 -0.00243 0.00193 0.00251 0.00237 -0.00109 -0.00133 -0.00122 0.00185 0.00197 0.00194 0.00236 0.00249 0.00245 0.00217 0.00229 0.00226 -0.00186 -0.00195 -0.00199 -0.00230 -0.00240 -0.00243 -0.00230 -0.00240 -0.00243 -0.00225 -0.00235 -0.00216 -0.00203 -0.00213 -0.00194 -0.00201 -0.00212 -0.00192 -0.00044 -0.00034 -0.00005 0.00004 0.00015 0.00044 -0.00031 -0.00020 0.00009 -0.00025 -0.00038 -0.00012 -0.00005 -0.00017 0.00009 -0.00031 -0.00044 -0.00018 0.00031 0.00042 0.00037 0.00035 0.00046 0.00042 0.00016 0.00028 0.00023 -0.00009 -0.00013 -0.00017 0.00012 -0.00012 -0.00005 -0.00016 0.00021 0.00001 0.00005 0.00002 0.00007 0.00011 0.00000 -0.00012 0.00008 -0.00008 0.00014 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00032 -0.00005 0.00021 -0.00025 0.00065 -0.00065 0.00004 -0.00007 0.00011 -0.00004 0.00032 -0.00027 -0.00005 -0.00008 0.00012 0.00003 -0.00018 0.00024 -0.00011 -0.00020 0.00021 -0.00012 -0.00013 -0.00009 0.00037 -0.00011 0.00034 -0.00027 0.00013 -0.00010 0.00001 -0.00012 0.00020 -0.00009 -0.00007 0.00006 0.00002 -0.00009 -0.00003 0.00008 -0.00005 0.00008 0.00000 -0.00170 -0.00204 -0.00203 0.00169 0.00190 0.00193 -0.00092 -0.00058 -0.00056 0.00164 0.00181 0.00178 0.00237 0.00255 0.00252 0.00239 0.00256 0.00253 -0.00164 -0.00159 -0.00170 -0.00195 -0.00189 -0.00200 -0.00200 -0.00194 -0.00205 -0.00046 -0.00032 -0.00080 -0.00005 0.00009 -0.00040 -0.00033 -0.00020 -0.00068 -0.00015 -0.00060 -0.00063 0.00032 -0.00014 -0.00017 -0.00004 -0.00050 -0.00053 -0.00109 -0.00106 -0.00115 -0.00104 -0.00102 -0.00111 -0.00073 -0.00070 -0.00079 0.00010 -0.00003 0.00001 0.00023 0.00010 0.00013 0.00026 0.00012 0.00016 -0.00031 -0.00037 -0.00048 -0.00002 0.00013 0.00013 -0.00023 0.00031 0.00000 0.00010 0.00012 -0.00001 0.00006 0.00004 0.00000 0.00009 -0.00002 -0.00013 0.00006 0.00002 0.00003 0.00005 0.00005 0.00002 0.00007 -0.00029 0.00064 -0.00055 0.00116 -0.00083 -0.00018 -0.00013 0.00019 0.00001 0.00056 -0.00071 0.00007 -0.00011 0.00017 0.00006 -0.00071 0.00065 -0.00004 -0.00022 0.00039 -0.00010 -0.00014 -0.00002 0.00011 -0.00002 0.00035 0.00005 -0.00011 -0.00020 -0.00006 0.00005 0.00011 -0.00008 -0.00001 0.00007 -0.00016 0.00008 0.00008 0.00005 -0.00010 -0.00005 -0.00008 -0.00363 -0.00423 -0.00446 0.00362 0.00441 0.00431 -0.00201 -0.00190 -0.00178 0.00349 0.00379 0.00373 0.00474 0.00503 0.00497 0.00455 0.00485 0.00479 -0.00350 -0.00355 -0.00369 -0.00425 -0.00430 -0.00444 -0.00430 -0.00434 -0.00448 -0.00270 -0.00267 -0.00296 -0.00208 -0.00205 -0.00234 -0.00235 -0.00231 -0.00260 -0.00059 -0.00094 -0.00068 0.00036 0.00001 0.00028 -0.00035 -0.00070 -0.00044 -0.00134 -0.00144 -0.00127 -0.00109 -0.00119 -0.00102 -0.00104 -0.00114 -0.00097 0.00041 0.00039 0.00038 0.00058 0.00056 0.00055 0.00042 0.00040 0.00039 2.85801 2.85405 2.78056 1.87220 2.95777 2.96107 2.91562 2.91457 2.09071 2.08967 2.09006 2.09458 2.92307 2.09724 2.09473 2.10060 2.08377 2.91711 2.09168 2.09808 2.09050 2.09078 2.08871 1.56890 1.90113 1.50032 2.01767 1.95255 2.00438 1.96927 1.97318 1.60421 1.93622 1.93938 2.03700 2.00381 1.92107 1.60440 1.93952 1.93319 2.00824 2.03771 1.91867 1.99818 1.89354 1.89909 1.90422 1.89823 1.86619 1.97084 1.93416 1.81794 1.91238 1.93561 1.88982 1.95839 1.91225 1.91437 1.90556 1.90858 1.86216 1.93547 1.93914 1.94487 1.87894 1.88057 1.88213 -0.07451 -2.16238 1.97763 0.07443 -1.98271 2.16239 -1.12618 1.02684 3.05546 0.07200 2.07302 -1.92410 2.09083 -2.19133 0.09473 -1.90031 0.10071 2.38678 -0.07210 1.92537 -2.06993 -2.10375 -0.10628 2.18161 1.88364 -2.40208 -0.11419 1.21067 -0.92053 -2.94491 2.91768 0.78649 -1.23790 -1.07158 3.08041 1.05602 3.00307 0.83804 -1.24725 1.34549 -0.81954 -2.90483 -0.96570 -3.13073 1.06716 -3.02696 1.13660 -0.90200 -0.90160 -3.02122 1.22336 1.12815 -0.99147 -3.03007 -1.03255 1.05645 -3.12741 1.09092 -3.10327 -1.00395 3.12238 -1.07181 1.02751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000026 0.008505 0.002411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.502712e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 5 7 23 4 5 6 7 10 11 12 13 8 14 15 16 17 9 18 19 20 21 22 1.5126 1.5105 1.4717 0.9907 1.5651 1.5669 1.543 1.5422 1.1064 1.1058 1.1059 1.1084 1.5468 1.1098 1.1085 1.1115 1.1027 1.5437 1.1068 1.1102 1.1062 1.1064 1.1053 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 4 7 4 4 4 5 5 6 1 1 1 3 3 10 1 1 1 3 3 12 3 3 3 8 8 14 2 2 2 3 3 16 6 6 6 9 9 18 8 8 8 20 20 21 1 2 3 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 23 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 15 6 6 6 18 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 4 4 5 5 5 7 7 7 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 10 11 3 12 13 3 16 17 1 10 11 1 10 11 1 10 11 1 12 13 1 12 13 1 12 13 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 -4.0617 -123.6529 113.5654 4.0572 -113.8538 123.6491 -64.4107 58.9427 175.167 3.925 118.5581 -110.4565 119.5244 -125.8425 5.1429 -109.1406 5.4925 136.4779 -3.9304 110.5184 -118.387 -120.2923 -5.8435 125.251 108.1708 -137.3803 -6.2858 69.5208 -52.5896 -168.5616 167.2903 45.1799 -70.7921 -61.2626 176.627 60.6549 172.0972 48.0701 -71.4233 77.0704 -46.9566 -166.4501 -55.3106 -179.3377 61.1689 -173.3552 65.205 -51.6082 -51.5953 -173.0352 70.1516 64.6981 -56.7417 -173.5549 -59.1841 60.508 -179.2093 62.4716 -177.8363 -57.5536 178.8749 -61.4331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(5,6)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1s3;s1s3;s3;s2s3;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269067 0.000000 2.173834 2.454530 0.000000 1.474010 3.841437 1.557187 0.000000 1.472811 3.183185 1.559551 2.111375 0.000000 3.310216 2.930344 1.526391 2.609910 2.593690 0.000000 3.255487 1.433018 1.533830 2.581844 2.589609 2.538846 0.000000 4.312462 3.663490 2.553253 3.172645 3.934223 1.535446 3.134362 0.000000 5.555051 4.768801 3.900423 4.544555 5.093525 2.529773 4.532555 1.526741 0.000000 2.103154 4.106688 2.275153 1.093048 2.881915 3.462414 2.698992 3.758404 5.217536 0.000000 2.102353 4.649445 2.264934 1.094765 2.849298 2.731262 3.454264 3.002687 4.176264 1.808029 0.000000 2.102478 3.799765 2.271007 2.853364 1.094181 2.712989 3.464401 4.179700 5.071680 3.785302 3.283278 0.000000 2.100071 3.079033 2.275865 2.879175 1.093157 3.442656 2.707803 4.769465 5.971457 3.364004 3.780468 1.805982 0.000000 3.272316 3.884717 2.171464 2.862726 2.695853 1.107958 3.489343 2.173137 2.723064 3.884489 2.698136 2.423826 3.689836 0.000000 4.044339 2.520893 2.156722 3.543456 2.979386 1.111509 2.719735 2.172688 2.789883 4.336624 3.809704 2.970948 3.597394 1.773657 0.000000 3.204567 2.075592 2.202240 2.783123 2.776242 3.509333 1.105247 4.136378 5.585321 2.579084 3.813256 3.804967 2.563133 4.343899 3.740973 0.000000 4.003125 1.993989 2.198638 2.975614 3.548517 2.808626 1.107873 2.817205 4.211907 2.903598 3.653104 4.378097 3.790651 3.858536 3.059639 1.805918 0.000000 4.793611 3.244600 2.822404 3.572264 4.340063 2.176638 2.814248 1.108925 2.165999 3.904402 3.642214 4.769167 4.991696 3.090596 2.500913 3.813234 2.179056 0.000000 4.096376 4.347354 2.772456 2.797816 4.111434 2.181435 3.483045 1.107068 2.166749 3.265819 2.364807 4.442994 5.012531 2.570823 3.094566 4.310808 3.107477 1.771315 0.000000 6.059526 4.604735 4.237554 5.175833 5.345927 2.795176 4.705837 2.182901 1.096584 5.879756 4.969101 5.247032 6.117857 3.059774 2.601531 5.805446 4.452246 2.534105 3.091004 0.000000 5.533663 5.442575 4.211851 4.682853 5.171055 2.806375 5.138917 2.185254 1.095890 5.483170 4.133393 4.962267 6.143359 2.543854 3.182294 6.149195 4.976157 3.092385 2.536814 1.767085 0.000000 6.357875 5.496556 4.720467 5.203658 6.023326 3.489129 5.195813 2.177034 1.096087 5.730424 4.762167 6.086473 6.892437 3.745314 3.787543 6.216892 4.670076 2.500458 2.505914 1.765627 1.766446 0.000000 4.144534 0.977573 2.664866 4.062029 2.880891 3.232530 1.997277 4.272353 5.316910 4.426906 4.919908 3.385644 2.552444 3.998166 2.733203 2.369942 2.838481 4.039855 4.952760 5.101656 5.856546 6.153244 0.000000 2.0101327 1.1449146 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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 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 -18.76280 -18.75027 -9.94724 -9.94033 -9.93833 -9.92103 -9.89334 -9.89308 -9.87926 -0.95497 -0.94420 -0.74094 -0.68885 -0.63578 -0.61878 -0.59348 -0.53209 -0.49656 -0.46769 -0.44310 -0.42842 -0.41247 -0.40460 -0.37905 -0.36871 -0.36526 -0.34781 -0.33101 -0.31043 -0.30671 -0.28954 -0.28419 -0.27471 -0.24540 -0.22440 -0.19648 0.01435 0.03777 0.07879 0.08775 0.09110 0.10985 0.11807 0.12578 0.13100 0.13277 0.14387 0.15211 0.15910 0.17132 0.18494 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85927 0.95474 0.91106 1.15946 1.18572 1.05044 0.37306 0.36991 0.24874 1.13230 0.85954 0.94456 0.89102 1.21202 1.17316 1.07626 0.42515 0.42283 0.28125 1.17434 0.81391 0.73485 0.50114 0.88450 0.86877 0.84302 -0.04774 -0.03601 -0.04619 1.17440 0.81411 0.75047 0.63673 0.78878 0.92438 0.87896 0.11474 0.17015 0.13293 1.17440 0.81409 0.74970 0.63605 0.87843 0.82175 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AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(5,6)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1s3;s1s3;s3;s2s3;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324431 0.000000 2.212732 2.512351 0.000000 1.512557 3.889845 1.565115 0.000000 1.510494 3.235493 1.566861 2.135570 0.000000 3.391592 3.009977 1.543006 2.629619 2.619600 0.000000 3.248402 1.471663 1.542161 2.574630 2.590777 2.573646 0.000000 4.470076 3.645878 2.598635 3.280689 3.997919 1.546788 3.138533 0.000000 5.701086 4.839412 3.959043 4.623382 5.162813 2.565242 4.595139 1.543737 0.000000 2.169615 4.133998 2.286608 1.106359 2.950894 3.459326 2.676443 3.801485 5.239239 0.000000 2.171562 4.699345 2.264257 1.105753 2.869149 2.725634 3.452926 3.126895 4.241558 1.812774 0.000000 2.169884 3.863428 2.269053 2.871808 1.105949 2.714994 3.473111 4.223430 5.113725 3.847606 3.285655 0.000000 2.167267 3.073273 2.290223 2.951467 1.108413 3.449340 2.702415 4.799793 6.011838 3.504060 3.846547 1.813171 0.000000 3.336114 4.005945 2.167368 2.810819 2.743993 1.109793 3.513837 2.179050 2.738256 3.815376 2.585320 2.477207 3.737408 0.000000 4.074727 2.669458 2.170919 3.554409 2.946464 1.108484 2.815758 2.173534 2.836530 4.353605 3.789280 2.881672 3.533879 1.782235 0.000000 3.108560 2.136131 2.182336 2.723153 2.736125 3.525857 1.111543 4.147651 5.643442 2.529168 3.767582 3.782598 2.551231 4.334931 3.818001 0.000000 3.967988 2.043419 2.192769 2.926658 3.537348 2.849417 1.102694 2.824283 4.295709 2.792656 3.615671 4.377289 3.778952 3.861543 3.207114 1.794558 0.000000 4.968125 3.161599 2.893118 3.747316 4.394501 2.182634 2.847611 1.106842 2.175084 4.042413 3.840129 4.783467 5.000570 3.091943 2.481755 3.881393 2.276401 0.000000 4.284131 4.268073 2.792575 2.906972 4.199520 2.186876 3.402424 1.110247 2.179803 3.263786 2.541374 4.540434 5.073704 2.581785 3.092138 4.234094 2.960484 1.778802 0.000000 6.172176 4.730055 4.299876 5.249175 5.381675 2.822546 4.822650 2.196522 1.106227 5.925894 5.012176 5.227810 6.120522 3.059207 2.645249 5.920724 4.633296 2.541797 3.106154 0.000000 5.645906 5.541960 4.242737 4.692661 5.236392 2.836273 5.178369 2.199293 1.106370 5.428971 4.106456 5.020644 6.193967 2.553881 3.237851 6.166472 5.010238 3.103384 2.542490 1.786176 0.000000 6.536452 5.522786 4.789399 5.318450 6.109104 3.530940 5.244052 2.202623 1.105271 5.775468 4.885729 6.149180 6.943663 3.772391 3.835022 6.269953 4.735472 2.517739 2.530227 1.786320 1.787469 0.000000 4.200414 0.990735 2.734077 4.119732 2.942503 3.341285 2.023121 4.293705 5.423095 4.473643 4.985421 3.475106 2.524997 4.173943 2.880354 2.395646 2.876293 3.981304 4.933625 5.238747 6.007403 6.218006 0.000000 1.9934392 1.1005468 0.8395095 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3305 LenP2D= 11870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.82D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.770396481695 -424.820780796281 -0.050384314587 -424.967381512089 -0.146600715808 -424.973606462097 -0.006224950008 -424.977253146017 -0.003646683920 -424.977409916435 -0.000156770419 -424.977414421680 -0.000004505244 -424.977415539270 -0.000001117590 -424.977494311963 -0.000078772693 -424.977494446761 -0.000000134798 -424.977494444728 0.000000002033 -424.977494454222 -0.000000009494 -424.977494454279 -0.000000000056 -424.977494454300 -0.000000000021 -424.977494454301 -0.000000000001 -424.977494454 15 4.233295494886e+02 -1.972059411115e+03 6.337673392078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25707367. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00447374e-01 -1.05590170e-01 1.08911751e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023559963 0.016209503 0.001186100 -0.013542115 -0.019837502 0.007849551 0.001013749 -0.000001201 -0.001797366 -0.002534896 0.002156637 -0.001298027 0.000448893 -0.001436968 0.001746848 -0.003031843 -0.002024955 0.003656416 -0.002833449 0.003901387 -0.009637951 -0.000135503 -0.003195876 -0.002358378 -0.005403321 0.000317713 -0.002343089 -0.002406447 -0.002283878 -0.010130923 -0.007569684 0.003423477 -0.004158280 -0.004092510 -0.002713954 0.008499902 0.003875565 -0.010323174 0.004266720 0.000852547 0.001844111 -0.001134034 -0.000356716 0.001142331 -0.001596935 0.003946415 0.005702820 -0.004260979 0.004993518 0.004200037 -0.000992140 -0.000559592 0.000695829 0.001017681 0.000890618 0.001378322 -0.000216047 -0.000842985 -0.004939155 0.003747045 0.001461616 0.005751518 0.003504417 -0.005040462 0.001021102 -0.004041818 0.007306639 -0.000988124 0.008491286 0.023559963 0.006006351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.983313790999 -424.983338507468 -0.000024716469 -424.983338479115 0.000000028353 -424.983338868393 -0.000000389278 -424.983338901329 -0.000000032936 -424.983338905165 -0.000000003836 -424.983338905508 -0.000000000343 -424.983338905540 -0.000000000032 -424.983338905533 0.000000000007 -424.983338906 9 4.228838138483e+02 -1.959501346309e+03 6.277861948269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25706152. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 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 -18.766049 -18.757711 -9.949237 -9.945649 -9.944178 -9.924862 -9.896622 -9.895472 -9.884042 -0.937625 -0.929580 -0.737993 -0.687565 -0.629912 -0.617017 -0.593693 -0.530709 -0.493750 -0.462157 -0.437221 -0.423385 -0.405469 -0.402943 -0.376771 -0.366565 -0.359372 -0.343797 -0.332420 -0.310874 -0.304225 -0.290588 -0.286223 -0.276202 -0.249834 -0.225023 -0.200769 0.006872 0.029184 0.071233 0.082378 0.092572 0.101875 0.117304 0.119376 0.123832 0.130288 0.142009 0.148817 0.153298 0.165017 0.176738 0.180018 0.183615 0.196512 0.202832 0.214685 0.222864 0.228218 0.254890 0.270751 0.283662 0.299867 0.301284 0.306253 0.315935 0.334799 0.353844 0.378491 0.380828 0.397153 0.407803 0.409598 0.428583 0.453011 0.460287 0.479881 0.503537 0.561666 0.568519 0.619671 0.670122 0.684358 0.773939 0.792060 0.839374 0.880887 0.908886 0.920534 0.928937 0.956945 0.959305 0.981964 1.017808 1.030824 1.059702 1.074726 1.084224 1.115028 1.124386 1.142370 1.146203 1.175662 1.196794 1.228058 1.254065 1.307090 1.431155 1.652112 1.758295 22.437629 22.553983 22.558509 22.574130 22.634726 22.663241 22.689240 41.477334 41.527340 29.119002 29.118466 15.958911 15.958029 15.958119 15.957351 15.957406 15.958657 15.957643 2.316088 2.520023 1.552871 1.523904 1.464881 1.494489 1.703510 1.350516 1.378591 1.286927 1.098232 1.400549 1.372392 1.082060 1.193862 1.190876 1.344176 1.262642 1.212278 1.405622 1.456112 1.588717 1.462746 1.402464 2.008047 2.235570 2.190177 1.668516 1.648513 1.461968 1.208973 1.194956 1.351471 1.134802 1.470262 1.303571 1.385451 1.233813 1.243587 1.276458 1.578242 1.238974 1.002217 1.282053 1.416683 1.505609 1.452956 1.300826 0.985110 1.454146 1.379118 1.283863 1.333909 1.498562 1.772676 1.476588 1.474960 1.864499 2.040977 2.407858 2.444539 2.469398 1.946579 1.897123 1.542205 1.792094 2.360355 2.240800 2.047379 1.921699 2.039496 2.332215 2.183098 2.636260 2.588040 3.164334 3.116400 2.838738 2.903794 2.947794 3.046732 3.082751 3.024361 2.796969 2.724824 2.653359 2.597426 2.684454 2.599754 2.570817 2.686778 2.737015 2.701065 2.783475 2.754314 2.668722 2.992110 2.857831 4.744311 5.105802 57.413288 57.403350 57.401991 57.396164 57.397912 57.383222 57.379439 105.851367 105.846164 4.228838138483D+02 PT569S 2017-10-14T19:20:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.244847 -0.418092 0.309415 -0.385650 -0.392261 -0.416895 -0.459092 -0.374296 -0.707077 0.212860 0.212787 0.218198 0.199044 0.200187 0.213698 0.208774 0.222594 0.214538 0.198788 0.218834 0.213508 0.220905 0.334080 0.00000 -9.92486 -9.89662 -9.89547 -9.88404 -0.93763 -0.92958 -0.73799 -0.68756 -0.62991 -0.61702 -0.59369 -0.53071 -0.49375 -0.46216 -0.43722 -0.42338 -0.40547 -0.40294 -0.37677 -0.36656 -0.35937 -0.34380 -0.33242 -0.31087 -0.30422 -0.29059 -0.28622 -0.27620 -0.24983 -0.22502 -0.20077 0.00687 0.02918 0.07123 0.08238 0.09257 0.10187 0.11730 0.11938 0.12383 0.13029 0.14201 0.14882 0.15330 0.16502 0.17674 0.18002 0.18361 0.19651 0.20283 0.21469 0.22286 0.22822 0.25489 0.27075 0.28366 0.29987 0.30128 0.30625 0.31593 0.33480 0.35384 0.37849 0.38083 0.39715 0.40780 0.40960 0.42858 0.45301 0.46029 0.47988 0.50354 0.56167 0.56852 0.61967 0.67012 0.68436 0.77394 0.79206 0.83937 0.88089 0.90889 0.92053 0.92894 0.95694 0.95931 0.98196 1.01781 1.03082 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-0.21714 -0.53420 0.21844 -0.04319 0.08435 -0.21694 0.01296 -0.23880 0.04722 0.02620 -0.11486 0.03203 -0.11214 0.07270 -0.05833 0.13613 0.05713 -0.03106 0.29570 -1.64290 0.34677 -0.59587 0.13372 0.88600 -0.04430 0.26431 -0.45298 0.22189 0.31001 0.41965 0.02300 0.46518 0.11408 0.00320 -0.44546 -0.07415 -0.00375 0.05693 0.30425 0.11062 0.30701 -0.05497 0.23912 -0.00366 -0.01212 -0.01486 0.00354 0.00674 -0.02224 -0.02037 -0.01200 -0.03660 -0.00735 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13255 0.85919 0.96100 0.92778 1.12357 1.18835 1.04437 0.37127 0.38278 0.26924 1.13237 0.85948 0.94813 0.90692 1.19501 1.14603 1.09064 0.42368 0.41841 0.31026 1.17438 0.81393 0.73378 0.50544 0.87765 0.86175 0.83999 -0.02350 -0.03287 -0.04603 1.17445 0.81413 0.74781 0.64995 0.76680 0.91946 0.87855 0.10745 0.16826 0.14105 1.17446 0.81411 0.74729 0.64743 0.85578 0.82319 0.88478 0.12304 0.15286 0.14164 1.17430 0.81417 0.72390 0.64936 0.85329 0.92223 0.88301 0.03643 0.19092 0.16412 1.17442 0.81414 0.74042 0.66640 0.95121 0.77283 0.85672 0.25257 0.08010 0.14322 1.17429 0.81429 0.72365 0.61479 0.85579 0.91856 0.88036 0.05791 0.18966 0.14776 1.17426 0.81436 0.72453 0.69053 0.87899 0.91346 0.90791 0.15746 0.22256 0.21104 0.51566 0.27546 0.51514 0.27537 0.51534 0.27136 0.51652 0.29096 0.51283 0.29210 0.51047 0.27697 0.51464 0.27578 0.51705 0.25348 0.51517 0.26135 0.51438 0.29052 0.51041 0.27497 0.51093 0.27989 0.51111 0.27057 0.49091 0.17672 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 O O C C C C C C C H H H H H H H H H H H H H H -0.260094 -0.430921 0.295472 -0.367926 -0.364571 -0.411737 -0.452016 -0.377064 -0.695079 0.208880 0.209487 0.213299 0.192520 0.195072 0.212553 0.209583 0.229473 0.223476 0.195106 0.214620 0.209179 0.218320 0.332369 0.00000 -3.51292170e-01 -6.17449528e-02 1.19618137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8929 -0.1569 0.3040 0.9562 -62.3671 -62.8196 -52.1073 -8.6043 1.1151 -3.2312 -3.2691 -3.7216 6.9907 -8.6043 1.1151 -3.2312 -7.7997 13.9222 -0.5072 5.8702 -20.5479 -0.4194 9.3549 -3.2781 6.4906 -4.5629 -1234.3207 -592.1436 -225.4792 -12.7622 8.7753 -5.5683 -36.4945 -0.7430 -8.0414 -297.6272 -223.2018 -115.5694 -10.4606 3.7365 11.1895 0 -424.9833389 3.296E-9 5.588E-5 -2.4304946,-2.7669133,5.1974079,-6.3971201,0.8290758,-2.4023143 C01 [X(C7H14O2)] -0.3512922 -0.061745 0.1196181 @ -0.000087682 -0.000089933 -0.000010038 -0.000071642 0.000101997 -0.000121395 -0.000173106 0.000127974 0.000106297 0.000089145 -0.000061912 0.000062396 0.000072303 0.000079367 -0.000117992 0.000034336 -0.000014028 0.000069931 -0.000014851 -0.000176412 0.000052568 0.000019956 -0.000014721 -0.000052852 -0.000014851 -0.000015888 0.000013811 0.000003415 0.000007310 -0.000056402 -0.000011465 0.000016185 0.000003522 0.000001069 0.000014280 0.000028585 0.000039946 -0.000032008 0.000018724 -0.000009880 0.000029181 -0.000037472 0.000002963 -0.000015242 -0.000033108 0.000036921 0.000005664 -0.000017960 -0.000001789 -0.000013338 0.000014357 -0.000014696 -0.000004088 -0.000010709 0.000004198 0.000006954 0.000001042 0.000010353 -0.000001576 0.000020918 0.000006330 0.000027299 0.000012249 0.000001391 0.000004758 -0.000011582 0.000077634 0.000018176 0.000065111 116.0737 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(5,6)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1s3;s1s3;s3;s2s3;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000183890 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(5,6)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1s3;s1s3;s3;s2s3;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-520.inp" -scrdir="/scratch/" chk=000183890-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 000183890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 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 (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| 0.000234 0.000081 0.044211 0.014717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.333730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.8479766495 118 272 118 36 36 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 23 23 23 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 0 116.0737 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(5,6)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1s3;s1s3;s3;s2s3;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324431 0.000000 2.212732 2.512351 0.000000 1.512557 3.889845 1.565114 0.000000 1.510494 3.235493 1.566861 2.135570 0.000000 3.391592 3.009977 1.543006 2.629619 2.619600 0.000000 3.248403 1.471663 1.542162 2.574630 2.590777 2.573646 0.000000 4.470077 3.645878 2.598635 3.280689 3.997920 1.546788 3.138532 0.000000 5.701086 4.839412 3.959043 4.623382 5.162813 2.565241 4.595139 1.543737 0.000000 2.169615 4.133998 2.286608 1.106359 2.950893 3.459326 2.676444 3.801486 5.239239 0.000000 2.171562 4.699345 2.264257 1.105753 2.869149 2.725634 3.452926 3.126896 4.241558 1.812774 0.000000 2.169884 3.863428 2.269054 2.871808 1.105949 2.714995 3.473112 4.223431 5.113725 3.847606 3.285655 0.000000 2.167268 3.073273 2.290223 2.951467 1.108413 3.449340 2.702415 4.799793 6.011838 3.504059 3.846547 1.813171 0.000000 3.336115 4.005946 2.167368 2.810819 2.743994 1.109793 3.513837 2.179051 2.738256 3.815377 2.585320 2.477208 3.737408 0.000000 4.074728 2.669458 2.170919 3.554408 2.946464 1.108485 2.815758 2.173535 2.836530 4.353605 3.789280 2.881672 3.533879 1.782235 0.000000 3.108560 2.136131 2.182336 2.723152 2.736125 3.525857 1.111543 4.147650 5.643441 2.529167 3.767582 3.782597 2.551230 4.334931 3.818000 0.000000 3.967989 2.043419 2.192769 2.926657 3.537348 2.849417 1.102694 2.824283 4.295709 2.792656 3.615672 4.377290 3.778952 3.861543 3.207114 1.794558 0.000000 4.968126 3.161599 2.893119 3.747316 4.394501 2.182635 2.847611 1.106841 2.175084 4.042414 3.840130 4.783468 5.000570 3.091944 2.481755 3.881393 2.276401 0.000000 4.284132 4.268073 2.792575 2.906972 4.199520 2.186876 3.402424 1.110247 2.179804 3.263787 2.541374 4.540435 5.073704 2.581785 3.092138 4.234093 2.960484 1.778802 0.000000 6.172176 4.730056 4.299876 5.249175 5.381675 2.822546 4.822650 2.196522 1.106227 5.925894 5.012176 5.227811 6.120523 3.059207 2.645249 5.920724 4.633297 2.541797 3.106154 0.000000 5.645907 5.541961 4.242737 4.692661 5.236392 2.836273 5.178369 2.199293 1.106371 5.428971 4.106456 5.020644 6.193967 2.553881 3.237851 6.166472 5.010239 3.103385 2.542491 1.786176 0.000000 6.536452 5.522787 4.789399 5.318449 6.109104 3.530939 5.244052 2.202623 1.105271 5.775468 4.885729 6.149180 6.943663 3.772392 3.835022 6.269953 4.735472 2.517740 2.530227 1.786320 1.787469 0.000000 4.200415 0.990735 2.734077 4.119732 2.942503 3.341286 2.023121 4.293705 5.423095 4.473643 4.985421 3.475106 2.524997 4.173943 2.880355 2.395645 2.876294 3.981304 4.933625 5.238748 6.007403 6.218006 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(5,6)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1s3;s1s3;s3;s2s3;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9934391 1.1005467 0.8395094 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= 3403 NPrTT= 16884 LenC2= 3305 LenP2D= 11870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.82D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.787028209676 -424.832142455362 -0.045114245686 -424.970870479306 -0.138728023945 -424.978698431743 -0.007827952436 -424.983056579253 -0.004358147510 -424.983334702688 -0.000278123435 -424.983341328490 -0.000006625802 -424.983342815869 -0.000001487379 -424.983304389213 0.000038426656 -424.983304530498 -0.000000141285 -424.983304521866 0.000000008632 -424.983304539379 -0.000000017512 -424.983304539693 -0.000000000314 -424.983304539735 -0.000000000042 -424.983304539737 -0.000000000002 -424.983304539741 -0.000000000004 -424.983304540 16 4.228838837474e+02 -1.959501423397e+03 6.277862584601e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25706352. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25707635. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 6.70D+01 1.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 1.14D+01 3.92D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 2.40D-02 2.33D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 5.64D-06 2.17D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 2.78D-10 1.61D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 1.11D-14 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.845 0.403 75.590 -2.383 -3.234 75.403 122.491 -4.236 122.591 -5.258 -8.131 124.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT592.700S 2017-10-14T19:23:21.000+02:00 -18.76604 -18.75771 -9.94923 -9.94565 -9.94418 -9.92486 -9.89663 -9.89547 -9.88404 -0.93762 -0.92958 -0.73799 -0.68756 -0.62991 -0.61701 -0.59369 -0.53071 -0.49375 -0.46215 -0.43722 -0.42338 -0.40547 -0.40294 -0.37677 -0.36656 -0.35937 -0.34379 -0.33242 -0.31087 -0.30422 -0.29059 -0.28622 -0.27620 -0.24983 -0.22502 -0.20077 0.00687 0.02918 0.07123 0.08238 0.09258 0.10188 0.11729 0.11938 0.12384 0.13029 0.14201 0.14882 0.15330 0.16502 0.17675 0.18002 0.18362 0.19651 0.20283 0.21469 0.22286 0.22822 0.25490 0.27076 0.28368 0.29987 0.30129 0.30625 0.31594 0.33480 0.35385 0.37850 0.38082 0.39715 0.40780 0.40961 0.42859 0.45301 0.46028 0.47988 0.50350 0.56169 0.56854 0.61964 0.67012 0.68437 0.77394 0.79205 0.83938 0.88089 0.90889 0.92054 0.92894 0.95695 0.95930 0.98197 1.01781 1.03082 1.05970 1.07473 1.08422 1.11503 1.12439 1.14238 1.14620 1.17567 1.19680 1.22805 1.25405 1.30710 1.43117 1.65211 1.75830 22.43763 22.55399 22.55851 22.57413 22.63473 22.66324 22.68924 41.47734 41.52734 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 O O C C C C C C C H H H H H H H H H H H H H H -0.260119 -0.430930 0.295607 -0.367869 -0.364659 -0.411804 -0.452030 -0.377029 -0.695078 0.208863 0.209455 0.213312 0.192513 0.195100 0.212554 0.209578 0.229495 0.223493 0.195092 0.214607 0.209176 0.218318 0.332354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.260119 -0.098575 0.295607 0.050449 0.041166 -0.004151 -0.012958 0.041557 -0.052975 0.00000 -3.44421812e-01 8.58336405e-02 -1.24452471e-01 8.68452519e+01 4.02586897e-01 7.55904503e+01 -2.38339940e+00 -3.23429492e+00 7.54028910e+01 -18.7418 -10.4789 -0.0009 -0.0008 -0.0006 5.6129 62.2475 63.6023 82.3387 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 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