Gaussian 09 GINC-KIMIK2019 CBGUSER 000198593 EM64L-G09RevD.01 3-Nov-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 224.1253999999999 0 1 AuxInfo=1/0/N:15,14,10,13,11,16,9,6,12,8,7,17,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OOO1OO1C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s6;s8s10;s3s6;s12;s1;s2;s13;s4s5s16;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4663.inp" -scrdir="/scratch/" chk=000198593.chk nprocshared=4 mem=7GB #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 000198593 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 14 14 14 15 15 15 16 16 7 14 8 15 12 17 29 17 9 10 12 8 9 11 18 11 19 20 13 16 21 22 23 24 25 26 27 17 28 1.376 1.45 1.3668 1.4515 1.2122 1.3768 0.9958 1.2095 1.4173 1.3922 1.4854 1.4394 1.3831 1.3912 1.0925 1.4055 1.0913 1.0866 1.5034 1.3327 1.0982 1.0937 1.0937 1.0984 1.0935 1.0934 1.099 1.478 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 8 17 9 9 10 1 1 8 2 2 7 6 6 7 6 6 11 8 8 10 3 3 6 12 12 16 1 1 1 22 22 23 2 2 2 25 25 26 13 13 17 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 15 29 10 12 12 8 9 9 7 11 11 7 18 18 11 19 19 10 20 20 6 13 13 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 5 16 16 116.8407 117.4534 112.5027 120.3077 117.154 122.5383 113.0671 127.057 119.8758 113.1688 126.8587 119.9725 119.6508 118.4296 121.9195 120.6187 120.8814 118.4999 119.5744 121.1313 119.2942 123.3057 120.1404 116.5384 122.8841 114.3605 122.7348 110.4924 110.4964 101.3417 112.0227 111.0074 111.0024 110.4226 110.4206 101.2938 112.2237 110.9835 110.9893 120.8171 123.8569 115.3228 119.8663 109.6306 130.5001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 8 8 8 29 29 10 10 12 12 9 9 12 12 9 9 10 10 1 1 9 9 1 1 8 8 2 2 7 7 6 6 19 19 3 3 6 6 12 12 21 21 13 13 28 28 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 7 7 14 14 14 8 8 15 15 15 17 17 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 8 9 22 23 24 7 11 25 26 27 5 16 7 18 7 18 11 19 11 19 3 13 3 13 2 11 2 11 6 18 6 18 10 20 10 20 8 20 8 20 16 21 16 21 17 28 17 28 4 5 4 5 179.8806 -0.1249 62.3309 -62.215 -179.94 -179.9156 0.0832 62.3045 -62.3957 179.9515 -1.1476 179.4157 -0.0157 179.9713 179.9648 -0.0482 0.0074 179.9868 -179.972 0.0074 0.3679 178.9364 -179.6521 -1.0836 -0.0126 179.9885 179.9925 -0.0064 -179.9791 0.0344 0.015 -179.9715 179.9994 -0.0239 -0.0019 179.9748 0.0013 -179.9758 -179.9786 0.0443 -87.0626 91.3255 94.3208 -87.291 178.9319 -0.3884 0.6775 -178.6428 -174.3241 6.3182 5.0514 -174.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6876 LenP2D= 22576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00459 0.00926 0.01011 0.01032 0.01695 0.01791 0.01926 0.01941 0.01957 0.01990 0.02001 0.02056 0.02067 0.02099 0.02123 0.02138 0.02146 0.02311 0.02915 0.04339 0.06111 0.09798 0.09947 0.10620 0.10635 0.13735 0.14980 0.15760 0.15985 0.15995 0.16000 0.16004 0.16014 0.16032 0.16111 0.16270 0.17149 0.19940 0.21089 0.21974 0.22456 0.23574 0.23852 0.24579 0.24714 0.25007 0.25049 0.25808 0.27825 0.29095 0.32421 0.33313 0.33800 0.33839 0.33895 0.34152 0.34285 0.34385 0.34402 0.34417 0.34622 0.34857 0.35331 0.35672 0.38124 0.38650 0.39485 0.40916 0.42213 0.43791 0.45976 0.47396 0.48613 0.48765 0.49165 0.50530 0.53751 0.59115 0.71146 0.84539 RFO step: Lambda=-3.83736819D-08. 1 2 3 0.00170411 0.00000255 0.00000000 0.00000215 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.63323 2.77430 2.62239 2.77559 2.41396 2.65245 1.88146 2.37463 2.69461 2.67979 2.81598 2.72253 2.64866 2.67212 2.06733 2.66496 2.06570 2.06632 2.82872 2.57602 2.06960 2.09146 2.09153 2.07733 2.09117 2.09117 2.07685 2.79680 2.06863 2.04104 2.05565 1.90468 2.07551 2.04573 2.16195 2.01501 2.18516 2.08302 2.01871 2.18065 2.08382 2.11697 2.03944 2.12677 2.10161 2.11746 2.06411 2.10544 2.09560 2.08215 2.11011 2.09274 2.08033 2.11583 2.10279 2.06456 1.94002 1.93999 1.83068 1.91276 1.91957 1.91953 1.93933 1.93922 1.82879 1.91865 1.91797 1.91813 2.11052 2.10677 2.06590 2.13055 1.93411 2.21853 -3.14132 0.00034 1.06811 -1.06752 -3.14126 3.14052 -0.00099 1.07231 -1.06984 -3.14043 0.00008 -3.14144 -0.00001 -3.14130 3.14101 -0.00028 0.00042 -3.14109 -3.14056 0.00111 -0.00127 3.14047 3.13972 -0.00173 0.00093 -3.14073 -3.14072 0.00081 3.14093 -0.00098 -0.00060 3.14067 3.14111 -0.00026 -0.00041 3.14141 -0.00021 3.14116 3.14131 -0.00050 -0.00223 3.13930 3.13922 -0.00243 -3.14153 -0.00018 0.00012 3.14147 -3.14053 0.00113 0.00130 -3.14022 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00003 0.00001 0.00003 0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00007 0.00001 0.00007 -0.00018 0.00021 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00007 0.00000 -0.00002 0.00002 -0.00034 -0.00038 0.00013 0.00013 0.00013 0.00003 0.00005 0.00005 0.00005 0.00005 0.00006 0.00000 -0.00013 -0.00035 0.00021 -0.00001 -0.00001 0.00043 -0.00037 0.00007 0.00169 0.00204 0.00204 0.00239 0.00003 0.00000 0.00007 0.00004 0.00016 0.00039 0.00011 0.00034 -0.00021 -0.00027 -0.00018 -0.00025 0.00017 0.00023 -0.00026 -0.00020 0.00172 0.00232 0.00138 0.00197 0.00040 0.00033 -0.00018 -0.00025 -0.00014 -0.00021 -0.00007 -0.00014 0.00003 -0.00003 0.00006 -0.00006 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00007 0.00016 -0.00006 0.00007 0.00003 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00004 0.00007 0.00011 -0.00006 -0.00005 -0.00007 0.00011 -0.00004 0.00000 0.00006 -0.00002 -0.00004 -0.00002 0.00003 0.00005 0.00004 -0.00005 -0.00005 0.00002 0.00000 0.00000 -0.00009 0.00009 0.00004 0.00000 -0.00004 -0.00042 -0.00048 0.00028 0.00030 0.00024 -0.00002 -0.00011 0.00018 0.00018 0.00019 0.00006 0.00007 -0.00008 -0.00001 0.00010 0.00016 0.00004 -0.00038 -0.00015 -0.00057 0.00013 -0.00003 0.00032 0.00016 -0.00025 -0.00016 -0.00019 -0.00011 0.00017 0.00010 0.00011 0.00005 0.00016 0.00012 0.00007 0.00003 -0.00003 0.00001 0.00037 0.00041 0.00005 -0.00009 0.00021 0.00007 -0.00013 -0.00004 0.00001 0.00010 -0.00059 -0.00058 -0.00068 -0.00067 0.00006 -0.00003 0.00009 -0.00006 -0.00007 -0.00005 -0.00001 0.00000 -0.00004 0.00008 0.00014 -0.00008 0.00007 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00003 -0.00005 0.00008 0.00003 -0.00005 0.00002 -0.00025 0.00032 -0.00006 0.00001 0.00004 -0.00001 -0.00004 -0.00003 0.00003 0.00005 0.00004 -0.00005 -0.00005 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00076 -0.00086 0.00041 0.00042 0.00037 0.00001 -0.00005 0.00023 0.00023 0.00024 0.00012 0.00007 -0.00020 -0.00036 0.00031 0.00015 0.00002 0.00005 -0.00053 -0.00050 0.00182 0.00201 0.00236 0.00255 -0.00022 -0.00016 -0.00012 -0.00006 0.00033 0.00049 0.00022 0.00039 -0.00005 -0.00015 -0.00011 -0.00022 0.00014 0.00024 0.00011 0.00021 0.00178 0.00223 0.00158 0.00204 0.00027 0.00029 -0.00017 -0.00016 -0.00073 -0.00079 -0.00075 -0.00081 2.63329 2.77427 2.62248 2.77554 2.41389 2.65240 1.88145 2.37463 2.69458 2.67986 2.81612 2.72244 2.64873 2.67216 2.06730 2.66493 2.06567 2.06631 2.82873 2.57601 2.06956 2.09147 2.09154 2.07733 2.09119 2.09118 2.07685 2.79681 2.06864 2.04106 2.05563 1.90472 2.07550 2.04575 2.16194 2.01501 2.18516 2.08301 2.01870 2.18063 2.08386 2.11696 2.03946 2.12677 2.10163 2.11741 2.06415 2.10540 2.09555 2.08223 2.11015 2.09269 2.08035 2.11558 2.10311 2.06450 1.94003 1.94003 1.83067 1.91271 1.91954 1.91956 1.93937 1.93926 1.82875 1.91860 1.91798 1.91813 2.11053 2.10673 2.06592 2.13058 1.93409 2.21851 3.14111 -0.00053 1.06851 -1.06710 -3.14089 3.14053 -0.00105 1.07254 -1.06961 -3.14018 0.00020 -3.14137 -0.00022 3.14153 3.14132 -0.00012 0.00045 -3.14104 -3.14109 0.00061 0.00055 -3.14071 -3.14111 0.00082 0.00071 -3.14089 -3.14084 0.00074 3.14126 -0.00049 -0.00038 3.14106 3.14106 -0.00041 -0.00052 3.14119 -0.00007 3.14140 3.14142 -0.00029 -0.00045 3.14153 3.14081 -0.00040 -3.14126 0.00010 -0.00005 3.14131 -3.14127 0.00034 0.00055 -3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009547 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039526e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 14 14 14 15 15 15 16 16 7 14 8 15 12 17 29 17 9 10 12 8 9 11 18 11 19 20 13 16 21 22 23 24 25 26 27 17 28 1.3934 1.4681 1.3877 1.4688 1.2774 1.4036 0.9956 1.2566 1.4259 1.4181 1.4902 1.4407 1.4016 1.414 1.094 1.4102 1.0931 1.0935 1.4969 1.3632 1.0952 1.1068 1.1068 1.0993 1.1066 1.1066 1.099 1.48 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 7 8 17 9 9 10 1 1 8 2 2 7 6 6 7 6 6 11 8 8 10 3 3 6 12 12 16 1 1 1 22 22 23 2 2 2 25 25 26 13 13 17 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 15 29 10 12 12 8 9 9 7 11 11 7 18 18 11 19 19 10 20 20 6 13 13 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 5 16 16 116.9428 117.7798 109.1301 118.918 117.2116 123.8704 115.4516 125.2004 119.348 115.6637 124.9421 119.3943 121.2936 116.8516 121.8549 120.4135 121.3217 118.2648 120.6326 120.0688 119.2986 120.9005 119.9052 119.1943 121.2281 120.4812 118.2907 111.1549 111.153 104.8904 109.5928 109.9835 109.9808 111.1152 111.1089 104.7822 109.9303 109.8916 109.901 120.9238 120.709 118.3672 122.0715 110.8163 127.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 15 15 8 8 8 29 29 10 10 12 12 9 9 12 12 9 9 10 10 1 1 9 9 1 1 8 8 2 2 7 7 6 6 19 19 3 3 6 6 12 12 21 21 13 13 28 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 7 7 14 14 14 8 8 15 15 15 17 17 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 8 9 22 23 24 7 11 25 26 27 5 16 7 18 7 18 11 19 11 19 3 13 3 13 2 11 2 11 6 18 6 18 10 20 10 20 8 20 8 20 16 21 16 21 17 28 17 28 4 5 4 180.0159 0.0193 61.198 -61.1644 -179.9811 179.9388 -0.057 61.439 -61.2974 -179.9332 0.0046 -179.9914 -0.0008 180.0168 179.9665 -0.0159 0.0243 -179.9715 -179.9406 0.0636 -0.0728 -180.0646 -180.1074 -0.0991 0.0533 -179.9506 -179.9498 0.0462 179.9622 -0.0563 -0.0343 179.9472 179.9723 -0.015 -0.0234 179.9894 -0.012 179.9753 179.9839 -0.0288 -0.1277 179.8689 179.8641 -0.1393 -179.9962 -0.0104 0.0071 179.9929 -179.9394 0.0649 0.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:15,14,10,13,11,16,9,6,12,8,7,17,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OOO1OO1C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s6;s8s10;s3s6;s12;s1;s2;s13;s4s5s16;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.516301 0.000000 5.165393 6.337018 0.000000 9.182679 9.049541 5.409497 0.000000 8.988075 8.734967 5.185087 2.239833 0.000000 3.730482 4.161161 2.377599 5.646233 5.280481 0.000000 1.376048 2.342662 4.190937 7.890173 7.634054 2.420993 0.000000 2.348908 1.366818 5.032730 7.807811 7.470547 2.801278 1.439372 0.000000 2.469861 3.624816 2.808781 6.918230 6.667111 1.417302 1.383089 2.442955 0.000000 4.172464 3.715069 3.631923 5.539629 5.054970 1.392249 2.804123 2.416846 2.436937 0.000000 3.640717 2.466786 4.806990 6.728187 6.288822 2.430446 2.451160 1.391240 2.823367 1.405497 0.000000 4.946526 5.643188 1.212170 4.819424 4.459306 1.485358 3.754186 4.285944 2.477214 2.523734 3.809322 0.000000 6.252920 6.522764 2.357861 3.581461 2.956991 2.542008 4.962700 5.164267 3.827886 2.911035 4.316197 1.503361 0.000000 1.450036 3.964561 5.056540 9.646043 9.522659 4.285939 2.407890 3.686058 2.870520 5.088252 4.854462 5.182561 6.631834 0.000000 3.964976 1.451515 7.401816 9.393740 9.025291 5.084983 3.686616 2.409233 4.847362 4.279280 2.875857 6.554523 7.189928 5.410631 0.000000 7.040386 7.169107 3.204982 2.333902 2.443226 3.405605 5.748610 5.845423 4.679165 3.567518 4.905192 2.492369 1.332728 7.450327 7.731177 0.000000 8.394364 8.277821 4.546310 1.376751 1.209519 4.717362 7.065085 6.992420 6.060809 4.617258 5.888919 3.854216 2.445159 8.877139 8.661259 1.477985 0.000000 2.795167 4.510637 2.464691 7.254347 7.078463 2.162545 2.168942 3.449988 1.092494 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0.000000 4.572831 2.763323 5.832835 8.488455 6.814644 3.439473 3.459818 2.178186 3.915120 2.166476 1.093452 4.729102 5.059300 5.872830 2.565389 6.405976 7.115990 5.008052 2.462990 0.000000 6.546458 6.436872 3.382247 4.025062 2.623713 2.802128 5.188790 5.118141 4.215606 2.682351 4.035555 2.259046 1.095187 7.078899 6.885942 2.114898 2.660369 4.714436 2.000719 4.463419 0.000000 2.133768 4.630649 4.568881 9.520298 9.291037 4.212446 2.759962 4.102966 2.855808 5.171951 5.125526 4.900880 6.369681 1.106754 6.075733 7.258336 8.690256 2.372628 6.205660 6.132486 6.901547 0.000000 2.133774 4.631360 4.568948 9.519795 9.289415 4.211462 2.759712 4.102955 2.855087 5.171010 5.125018 4.900048 6.368285 1.106792 6.076817 7.257784 8.689260 2.372190 6.204484 6.132084 6.899145 1.808708 0.000000 2.047712 4.503077 6.022164 10.999576 10.646748 5.364326 3.314311 4.443926 3.942177 6.107298 5.727026 6.259359 7.723325 1.099275 5.926341 8.695446 10.114657 3.675415 7.195106 6.620500 8.157255 1.806896 1.806898 0.000000 4.635261 2.133760 7.551435 10.676615 9.045919 5.193766 4.113619 2.771710 5.128564 4.220230 2.875163 6.619038 7.182318 6.079357 1.106602 8.534980 9.322695 6.146705 4.714664 2.365530 6.679862 6.655914 6.405842 6.497976 0.000000 4.634673 2.133680 7.548074 10.673140 9.043852 5.191522 4.112264 2.770621 5.126522 4.218397 2.873878 6.616261 7.179925 6.078392 1.106600 8.531678 9.319791 6.144410 4.713045 2.364914 6.678771 6.403611 6.655466 6.497630 1.812176 0.000000 4.490961 2.046678 8.390597 11.956354 10.437908 6.117064 4.440452 3.314614 5.713469 5.359265 3.954460 7.603933 8.364358 5.916461 1.099024 9.724904 10.627841 6.624543 6.018831 3.659660 7.973424 6.485894 6.487604 6.071634 1.805551 1.805653 0.000000 7.563277 8.430317 2.541115 2.523135 3.386845 4.197218 6.480435 7.044075 5.118181 5.020290 6.406547 2.719446 2.140240 7.485598 9.256324 1.094673 2.219961 4.920427 4.828914 7.140729 3.096902 7.076866 7.077416 8.562778 9.180588 9.176398 10.274999 0.000000 10.688700 10.999533 5.970214 0.995625 2.400339 6.991512 9.448611 9.645597 8.209391 7.262070 8.637842 5.726716 4.417576 10.828706 11.489843 3.238831 1.969100 8.247918 6.578975 9.030188 4.605334 10.453087 10.452342 11.923325 11.242377 11.239141 12.578579 3.508682 0.000000 0.9581412 0.1795939 0.1515443 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6775 LenP2D= 22152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.196697804250 -839.139473925409 0.057223878841 -839.379598101641 -0.240124176232 -839.429799606072 -0.050201504431 -839.497627463673 -0.067827857601 -839.501011169203 -0.003383705530 -839.501303140398 -0.000291971195 -839.501377063308 -0.000073922909 -839.501385603816 -0.000008540508 -839.501339146784 0.000046457032 -839.501338840932 0.000000305852 -839.501339411062 -0.000000570130 -839.501339516752 -0.000000105690 -839.501339538093 -0.000000021341 -839.501339539155 -0.000000001062 -839.501339539211 -0.000000000056 -839.501339539233 -0.000000000022 -839.501339539237 -0.000000000004 -839.501339539 18 8.366319422964e+02 -4.213388625429e+03 1.412860518113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14857222e+00 1.07587500e+00 -5.38485517e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003550018 0.002022537 -0.000622676 0.005991766 -0.000103969 -0.000722598 -0.004627376 -0.082989096 0.006149006 -0.010069364 -0.003981199 -0.031268695 -0.014436892 0.029884369 0.064485187 -0.004776237 -0.013207239 0.001148579 0.004276532 0.012135661 -0.001234294 0.002058643 -0.015042805 0.000609835 -0.001572842 -0.008194571 0.001035888 -0.004139320 0.013759624 -0.000409758 -0.006314691 0.007512884 0.000597072 0.006231268 0.074921309 -0.006301989 0.016101534 -0.004854265 0.019852517 0.013507646 0.004179875 -0.001884777 0.013611971 -0.005695006 -0.001260966 -0.015878117 0.006164630 -0.015541919 0.013582483 -0.022717710 -0.040516430 -0.001345850 -0.001028578 0.000221842 -0.002739128 -0.000123490 -0.000010103 0.000852346 0.004839355 -0.000390900 -0.005325627 0.003173570 -0.001088087 -0.004253150 -0.006536477 -0.004091961 -0.003071748 -0.005855613 0.005770024 -0.000287581 -0.008421338 0.000588438 -0.002418547 0.006737217 0.004970371 -0.003603168 0.006132145 -0.005066371 -0.000082340 0.008323530 -0.000514886 0.001872399 -0.000474805 0.001768978 0.003305371 -0.000560544 0.003728675 0.082989096 0.016796493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.524671269159 -839.524691547488 -0.000020278330 -839.524689713203 0.000001834285 -839.524691844548 -0.000002131344 -839.524691841337 0.000000003211 -839.524691874570 -0.000000033233 -839.524691875647 -0.000000001078 -839.524691875649 -0.000000000002 -839.524691875685 -0.000000000036 -839.524691875701 -0.000000000015 -839.524691876 10 8.356750380762e+02 -4.167045332588e+03 1.390302846990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85933 0.94786 0.90171 1.13282 0.98962 1.30442 0.33837 0.16059 0.47226 1.13234 0.85932 0.94957 0.89836 1.08117 1.05359 1.29100 0.27921 0.21114 0.46526 1.13254 0.85916 0.97536 0.86832 1.33990 1.05035 0.97068 0.46827 0.21972 0.36140 1.13239 0.85935 0.95612 0.89289 0.98956 1.18788 1.26117 0.20876 0.41192 0.51799 1.13255 0.85916 0.97776 0.85284 1.30352 1.04532 1.02218 0.46610 0.20775 0.37946 1.17434 0.81380 0.75082 0.47454 0.90213 0.91409 0.79550 -0.11151 -0.29953 0.23598 1.17439 0.81389 0.76917 0.33347 0.85082 0.86890 0.82975 0.02296 -0.09295 0.20850 1.17444 0.81391 0.77572 0.33357 0.79511 0.92744 0.81179 0.01392 -0.05757 0.20132 1.17429 0.81398 0.74372 0.57611 0.89919 0.96193 0.78079 0.08904 0.19499 0.25936 1.17437 0.81396 0.74921 0.58226 0.93135 0.92615 0.75452 0.12834 0.06947 0.23736 1.17430 0.81407 0.74445 0.53393 0.90462 0.93418 0.80443 0.00623 0.14814 0.28547 1.17457 0.81375 0.78644 0.37510 0.93415 0.85759 0.69322 0.03442 0.05126 0.18806 1.17445 0.81388 0.76424 0.53984 0.92261 0.95565 0.71030 0.00048 0.10130 0.22690 1.17435 0.81430 0.74919 0.69160 0.98228 0.68365 0.96896 0.22639 0.05775 0.18821 1.17435 0.81430 0.74937 0.69175 0.97087 0.69649 0.96828 0.22898 0.05991 0.18284 1.17441 0.81401 0.75981 0.55447 0.90736 0.95958 0.73414 0.01958 0.13315 0.21204 1.17465 0.81396 0.80662 0.24633 0.84964 0.86167 0.72689 0.11256 0.07620 0.17679 0.50731 0.19504 0.51728 0.25632 0.51492 0.23716 0.51240 0.24100 0.51109 0.25993 0.51108 0.25995 0.51266 0.23961 0.51106 0.26206 0.51106 0.26207 0.51213 0.23409 0.50354 0.20329 0.47324 0.14624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.239307 -0.220971 -0.245690 -0.418023 -0.246639 0.349844 0.221088 0.210347 -0.493390 -0.366994 -0.349828 0.091438 -0.209643 -0.536686 -0.537147 -0.268555 0.154700 0.297650 0.226403 0.247919 0.246595 0.228975 0.228964 0.247733 0.226877 0.226869 0.253777 0.293170 0.380523 0.00000 1.04811482e+00 8.79628215e-01 3.43903972e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6640 2.2358 0.0874 3.4790 -86.9970 -88.8298 -100.7028 4.3001 0.3621 0.1131 5.1795 3.3468 -8.5263 4.3001 0.3621 0.1131 -103.2126 -3.3016 6.5063 108.9377 17.2721 -0.8728 -3.6054 -6.0183 5.2381 1.2198 -5499.6879 -1336.8873 -119.4580 38.2968 -56.1106 5.0960 -2.9648 -98.0153 -4.8833 -1244.6986 -1159.0965 -260.7024 0.6997 -30.8880 -18.6852 0 -839.5246919 4.171E-9 1.943E-5 3.8508396,2.4882445,-6.3390841,3.196991,0.2691777,0.0840688 C01 [X(C12H12O5)] 1.0481148 0.8796282 0.0343904 @ 0.000015134 -0.000022551 -0.000028048 0.000041933 0.000029344 0.000008852 -0.000007546 0.000034811 0.000000346 0.000015826 0.000012997 -0.000000872 0.000006382 -0.000001380 0.000009943 0.000037653 -0.000012600 -0.000014117 0.000019335 0.000047207 0.000013232 -0.000032849 -0.000041692 -0.000002714 -0.000041592 -0.000015111 -0.000015059 0.000018483 0.000036960 0.000034270 -0.000026263 0.000022059 -0.000007264 -0.000052504 -0.000071989 0.000007728 0.000019802 0.000024641 -0.000005796 0.000009024 0.000016140 0.000018628 -0.000003500 -0.000026842 -0.000000660 0.000011531 -0.000002230 -0.000003104 -0.000025491 -0.000008037 -0.000005071 0.000005225 0.000011138 0.000004839 0.000007846 -0.000008814 -0.000015312 0.000006239 -0.000005615 0.000005386 -0.000020379 -0.000009525 -0.000004793 -0.000000119 -0.000002354 -0.000004593 -0.000003548 -0.000003146 -0.000003523 0.000000937 0.000002424 -0.000003319 -0.000003046 0.000007045 0.000001853 -0.000003942 0.000007766 -0.000001525 -0.000002690 -0.000002014 -0.000002292 0.000005776 -0.000009399 0.000012639 0.000002343 -0.000009233 0.000000343 224.1253999999999 AuxInfo=1/0/N:15,14,10,13,11,16,9,6,12,8,7,17,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OOO1OO1C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s6;s8s10;s3s6;s12;s1;s2;s13;s4s5s16;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000198593 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:15,14,10,13,11,16,9,6,12,8,7,17,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OOO1OO1C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s6;s8s10;s3s6;s12;s1;s2;s13;s4s5s16;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25560.inp" -scrdir="/scratch/" chk=000198593-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198593 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000023 0.011564 0.002770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.528393e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.5427245197 194 456 194 62 62 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:15,14,10,13,11,16,9,6,12,8,7,17,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OOO1OO1C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s6;s8s10;s3s6;s12;s1;s2;s13;s4s5s16;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640540 0.000000 5.129957 6.408172 0.000000 9.832454 10.296108 5.014156 0.000000 9.134444 9.018025 5.162572 2.328572 0.000000 3.772532 4.233533 2.409865 6.194113 5.363764 0.000000 1.393444 2.394383 4.205056 8.629792 7.795040 2.464550 0.000000 2.396408 1.387708 5.075997 8.924205 7.725211 2.848620 1.440700 0.000000 2.481498 3.682249 2.803493 7.351226 6.736185 1.425928 1.401609 2.453466 0.000000 4.230197 3.754568 3.713741 6.602214 5.274484 1.418081 2.840013 2.453643 2.449451 0.000000 3.697759 2.484545 4.864277 8.001992 6.568128 2.454485 2.464724 1.414028 2.821695 1.410236 0.000000 4.970787 5.719844 1.277411 4.861850 4.439073 1.490153 3.795324 4.337119 2.489401 2.566496 3.846522 0.000000 6.313752 6.649567 2.403984 3.651872 2.943498 2.576296 5.038840 5.273780 3.857491 3.013394 4.423484 1.496894 0.000000 1.468094 4.108379 4.948213 9.909104 9.552762 4.297101 2.439428 3.739067 2.871234 5.127283 4.903318 5.160153 6.625994 0.000000 4.108574 1.468779 7.474478 10.880061 9.339680 5.142080 3.744273 2.446015 4.898423 4.295469 2.885567 6.616618 7.307762 5.575910 0.000000 7.462790 7.986211 2.841099 2.374242 2.452295 3.830329 6.256366 6.603874 4.981329 4.376533 5.786562 2.492935 1.363169 7.598558 8.670471 0.000000 8.781645 9.030696 4.320777 1.403617 1.256602 5.049473 7.512969 7.676766 6.313346 5.297031 6.679987 3.861277 2.474310 9.015556 9.543318 1.480003 0.000000 2.790086 4.577867 2.401647 7.327371 7.060431 2.153896 2.186278 3.461790 1.093985 3.421478 3.914795 2.624805 4.117045 2.581937 5.882689 5.021935 6.453054 0.000000 5.322044 4.633989 4.099385 6.025717 4.428816 2.194883 3.932853 3.429873 3.452686 1.093119 2.154918 2.833117 2.693921 6.203111 4.923392 3.998132 4.654259 4.335501 0.000000 4.572832 2.763323 5.832835 8.488455 6.814644 3.439472 3.459818 2.178187 3.915120 2.166476 1.093452 4.729102 5.059300 5.872831 2.565388 6.405976 7.115990 5.008051 2.462989 0.000000 6.546459 6.436872 3.382247 4.025062 2.623712 2.802129 5.188790 5.118141 4.215607 2.682351 4.035555 2.259046 1.095186 7.078900 6.885942 2.114898 2.660368 4.714436 2.000720 4.463419 0.000000 2.133769 4.630650 4.568882 9.520299 9.291037 4.212447 2.759962 4.102967 2.855808 5.171952 5.125527 4.900881 6.369682 1.106754 6.075733 7.258337 8.690256 2.372629 6.205660 6.132486 6.901547 0.000000 2.133774 4.631360 4.568948 9.519795 9.289415 4.211462 2.759712 4.102955 2.855086 5.171010 5.125019 4.900048 6.368286 1.106792 6.076817 7.257785 8.689259 2.372191 6.204483 6.132084 6.899145 1.808708 0.000000 2.047711 4.503077 6.022164 10.999575 10.646748 5.364326 3.314310 4.443925 3.942176 6.107298 5.727026 6.259358 7.723325 1.099275 5.926341 8.695446 10.114656 3.675415 7.195105 6.620500 8.157255 1.806896 1.806898 0.000000 4.635261 2.133760 7.551436 10.676615 9.045918 5.193766 4.113620 2.771710 5.128564 4.220231 2.875163 6.619037 7.182318 6.079358 1.106602 8.534980 9.322694 6.146705 4.714663 2.365530 6.679862 6.655915 6.405842 6.497976 0.000000 4.634673 2.133680 7.548074 10.673140 9.043852 5.191522 4.112264 2.770621 5.126522 4.218397 2.873878 6.616261 7.179925 6.078392 1.106600 8.531678 9.319791 6.144409 4.713045 2.364914 6.678771 6.403612 6.655466 6.497630 1.812177 0.000000 4.490961 2.046677 8.390597 11.956354 10.437907 6.117064 4.440452 3.314613 5.713468 5.359266 3.954460 7.603933 8.364358 5.916461 1.099024 9.724905 10.627840 6.624542 6.018831 3.659661 7.973424 6.485894 6.487604 6.071634 1.805552 1.805653 0.000000 7.563277 8.430317 2.541115 2.523135 3.386845 4.197218 6.480434 7.044075 5.118182 5.020289 6.406547 2.719446 2.140240 7.485599 9.256323 1.094673 2.219961 4.920426 4.828914 7.140729 3.096901 7.076866 7.077415 8.562778 9.180588 9.176397 10.274999 0.000000 10.688700 10.999533 5.970214 0.995625 2.400339 6.991512 9.448611 9.645597 8.209391 7.262069 8.637842 5.726716 4.417575 10.828706 11.489842 3.238830 1.969100 8.247917 6.578975 9.030187 4.605334 10.453087 10.452342 11.923325 11.242376 11.239140 12.578579 3.508682 0.000000 C12H12O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:15,14,10,13,11,16,9,6,12,8,7,17,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OOO1OO1C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s6s7;s6;s8s10;s3s6;s12;s1;s2;s13;s4s5s16;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9581410 0.1795939 0.1515443 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= 8001 NPrTT= 41434 LenC2= 6775 LenP2D= 22152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.223904011629 -839.231823143225 -0.007919131596 -839.090893547550 0.140929595675 -839.227360638438 -0.136467090888 -839.487919921511 -0.260559283073 -839.512488512150 -0.024568590639 -839.520863340778 -0.008374828628 -839.524182184161 -0.003318843383 -839.524464789492 -0.000282605331 -839.524535168004 -0.000070378512 -839.524549804444 -0.000014636440 -839.524550884412 -0.000001079968 -839.524689922866 -0.000139038455 -839.524689777825 0.000000145041 -839.524690059413 -0.000000281588 -839.524690125788 -0.000000066375 -839.524690142117 -0.000000016328 -839.524690145172 -0.000000003055 -839.524690145366 -0.000000000194 -839.524690145359 0.000000000007 -839.524690145375 -0.000000000015 -839.524690145 21 8.356750271682e+02 -4.167045224492e+03 1.390302782658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 1.34D+03 2.88D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 4.60D+02 5.90D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.99D+00 1.51D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 2.72D-03 6.33D-03. 69 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 3.82D-07 4.67D-05. 15 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 2.27D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 4.62D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.534 -17.957 167.618 -0.030 0.059 68.543 616.579 -85.741 378.043 -0.136 0.255 102.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1487.300S Fri Nov 3 11:33:42 2017 -18.81536 -18.81393 -18.80211 -18.77026 -18.75162 -10.04379 -9.99199 -9.98811 -9.97998 -9.96523 -9.95465 -9.93507 -9.93420 -9.92737 -9.92686 -9.92515 -9.91579 -1.01914 -0.99655 -0.97540 -0.94442 -0.93876 -0.79356 -0.74336 -0.71539 -0.69765 -0.66359 -0.65116 -0.62866 -0.57935 -0.56072 -0.53826 -0.50407 -0.48658 -0.47938 -0.45854 -0.45100 -0.43202 -0.42395 -0.41684 -0.41542 -0.41087 -0.40171 -0.39326 -0.39103 -0.37536 -0.37214 -0.36423 -0.35428 -0.35069 -0.33988 -0.32715 -0.30019 -0.29381 -0.28916 -0.28627 -0.28088 -0.25771 -0.24012 -0.22727 -0.20865 -0.19808 -0.13154 -0.06916 -0.04316 -0.00443 0.01666 0.03738 0.03851 0.04989 0.07565 0.07825 0.08971 0.10935 0.11194 0.12614 0.13106 0.13864 0.14807 0.15612 0.16075 0.16561 0.17313 0.17380 0.18595 0.20218 0.21023 0.21678 0.21984 0.22984 0.23579 0.24983 0.25007 0.25763 0.26588 0.27380 0.27548 0.28038 0.29166 0.29720 0.30131 0.30529 0.32092 0.32506 0.34208 0.34876 0.35033 0.36545 0.36973 0.37535 0.37915 0.39395 0.40413 0.40950 0.41728 0.42639 0.42966 0.43859 0.43913 0.45666 0.47589 0.47908 0.49960 0.50718 0.53900 0.54735 0.56250 0.58026 0.58373 0.59918 0.61914 0.63973 0.64912 0.65648 0.70670 0.71099 0.72328 0.73830 0.74987 0.76799 0.77551 0.79076 0.79917 0.81673 0.83638 0.83929 0.84771 0.85235 0.89254 0.90626 0.92354 0.93943 0.97842 0.99738 1.01561 1.03330 1.03627 1.04767 1.05113 1.07151 1.08078 1.09896 1.11370 1.12982 1.15112 1.18599 1.22112 1.30569 1.33697 1.37041 1.42129 1.48370 1.55815 1.66799 1.70363 1.76500 1.78906 22.23617 22.40110 22.48275 22.49867 22.51099 22.53568 22.56096 22.62847 22.68202 22.70773 22.72730 22.78330 41.44804 41.52757 41.53644 41.54889 41.55348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.239304 -0.220976 -0.245691 -0.418022 -0.246644 0.349793 0.221060 0.210382 -0.493306 -0.366995 -0.349836 0.091423 -0.209631 -0.536685 -0.537154 -0.268554 0.154706 0.297631 0.226405 0.247919 0.246591 0.228974 0.228961 0.247736 0.226876 0.226875 0.253776 0.293167 0.380522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C C C C C C C C C -0.239304 -0.220976 -0.245691 -0.037500 -0.246644 0.349793 0.221060 0.210382 -0.195675 -0.140590 -0.101917 0.091423 0.036960 0.168986 0.170372 0.024614 0.154706 0.00000 1.06122363e+00 -8.64467794e-01 9.30146406e-04 3.12533589e+02 -1.79571585e+01 1.67618096e+02 -2.99433439e-02 5.91523551e-02 6.85426150e+01 -4.3802 0.0004 0.0007 0.0010 1.9137 5.3487 27.8064 32.9592 59.6806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8052 32.9545 59.6760 75.3104 98.3320 135.2402 146.6112 149.5461 159.1609 174.8613 183.5538 232.3947 236.1233 260.2243 260.7585 301.0775 345.2072 366.4478 420.7251 467.9122 491.6038 514.7160 550.8213 582.7562 589.4264 594.0134 619.5913 664.2585 730.8769 731.2048 756.0401 763.8734 806.2422 875.3441 906.4178 921.6260 927.6057 938.6481 974.3122 984.5827 999.4067 1038.4254 1064.8812 1111.6334 1113.0808 1144.6768 1146.6377 1160.9312 1179.4256 1216.0610 1237.3312 1262.5661 1286.9708 1312.0892 1327.2923 1392.5546 1427.3313 1436.0816 1446.7603 1467.1639 1469.3868 1470.3283 1470.6067 1502.0085 1522.4203 1575.5907 1601.9161 1629.0887 1650.1494 2967.4939 2969.0652 3058.7036 3061.5384 3132.9994 3135.9543 3149.6880 3159.9233 3164.4364 3167.8624 3178.6060 3520.2907 7.0221 6.9226 6.5655 4.5163 3.2147 3.6947 4.9702 4.4914 3.2540 3.9513 2.1088 7.7087 1.1349 1.4415 4.6921 8.0275 4.1865 3.9566 6.0775 3.4293 5.3298 6.4151 2.5776 5.7946 4.2427 1.8447 6.0865 2.2817 5.5199 3.9605 6.9990 3.5647 1.6998 6.4853 1.6788 1.6020 1.6736 3.7533 8.5003 7.0681 1.0893 2.6487 1.9909 1.2594 1.2617 1.4894 2.0552 1.4102 1.6334 1.5139 1.8551 2.8629 1.8067 1.8795 2.3848 3.7059 2.5846 1.2014 1.6449 1.0486 1.0906 1.0499 1.0691 3.1604 7.3271 7.3625 6.3712 8.6265 6.2299 1.0326 1.0326 1.1042 1.1043 1.1002 1.1000 1.0909 1.0885 1.0904 1.0914 1.0946 1.0641 0.0032 0.0044 0.0138 0.0151 0.0183 0.0398 0.0629 0.0592 0.0486 0.0712 0.0419 0.2453 0.0373 0.0575 0.1880 0.4287 0.2939 0.3130 0.6338 0.4424 0.7589 1.0014 0.4608 1.1594 0.8685 0.3835 1.3767 0.5932 1.7373 1.2476 2.3571 1.2255 0.6510 2.9278 0.8127 0.8017 0.8485 1.9484 4.7542 4.0370 0.6410 1.6828 1.3302 0.9169 0.9210 1.1498 1.5921 1.1198 1.3387 1.3191 1.6733 2.6889 1.7631 1.9065 2.4753 4.2342 3.1024 1.4598 2.0286 1.3299 1.3873 1.3373 1.3622 4.2008 10.0058 10.7686 9.6327 13.4888 9.9949 5.3574 5.3634 6.0867 6.0984 6.3626 6.3736 6.3764 6.4035 6.4333 6.4530 6.5160 7.7691 0.2778 1.5576 0.5566 0.0398 16.1598 4.1106 7.7274 0.0015 0.0663 1.8382 0.2323 3.6811 0.0049 0.1013 2.1201 2.5335 0.4149 4.4426 17.0084 0.4087 43.1057 39.7491 22.1105 48.5821 7.9468 88.3707 12.3330 41.0576 28.4852 45.8736 6.3783 16.9560 22.2174 0.9335 17.0263 10.6735 1.4413 1.5485 31.2300 65.8491 55.3280 216.4657 296.3728 0.0757 0.1821 72.6670 114.8714 23.5426 38.3536 22.2378 27.3381 381.8725 45.7170 214.0121 296.6108 91.9489 58.3558 28.5460 39.1248 13.2755 98.6144 17.1865 35.4362 253.3521 140.4985 61.7044 144.8211 210.2017 4.6967 69.2921 54.3249 36.5706 44.7280 21.7880 21.4297 3.3977 5.9813 8.2560 2.0079 9.0334 58.9320 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 -0.32 0.00 0.00 0.06 0.00 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