Gaussian 09 GINC-KIMIK2022 CBGUSER 000178827 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:10,11,16,15,13,8,14,5,7,6,12,9,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s6;s6;s2s8;s5;s5;s3s9;s7s12;s4s7;s2;s3;s5;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15955.inp" -scrdir="/scratch/" chk=000178827.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178827 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 14 15 15 15 16 16 16 5 6 9 15 12 16 14 10 11 17 7 8 13 14 9 18 12 19 20 21 22 23 24 13 25 26 27 28 29 30 31 32 1.426 1.3628 1.3622 1.4263 1.3623 1.4263 1.2331 1.5211 1.5211 1.0986 1.3949 1.3949 1.3949 1.4564 1.3948 1.0835 1.3949 1.0943 1.0951 1.0956 1.0944 1.0943 1.0956 1.3949 1.0848 1.1022 1.0954 1.0954 1.0951 1.0954 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 9 12 1 1 1 10 10 11 1 1 7 6 6 13 6 6 9 2 2 8 5 5 5 19 19 20 5 5 5 22 22 23 3 3 9 7 7 12 4 4 7 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 15 16 10 11 17 11 17 17 7 8 8 13 14 14 9 18 18 8 12 12 19 20 21 20 21 21 22 23 24 23 24 24 9 13 13 12 25 25 7 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.0042 117.0275 117.0278 109.2152 109.2272 111.3116 111.8714 107.0735 108.1429 120.8823 119.1245 119.9932 120.0039 120.8711 119.125 120.0074 117.1244 122.861 119.4519 120.5521 119.996 111.4017 110.4853 110.9192 108.4318 108.7225 106.7285 111.2742 111.1041 110.7681 108.4325 108.5487 106.5498 120.538 119.4557 120.0064 119.9932 117.1018 122.904 123.01 119.9822 116.8954 111.6369 111.6661 107.0736 112.4583 106.8058 106.8044 111.6482 111.6624 107.0729 112.4708 106.7916 106.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 15 15 9 9 9 16 16 12 12 12 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 1 1 8 8 1 1 7 7 6 6 14 14 6 6 13 13 6 6 18 18 2 2 8 8 3 3 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 5 5 5 6 6 9 9 15 15 15 12 12 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 10 11 17 7 8 8 12 27 28 29 9 13 30 31 32 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 14 13 14 9 18 9 18 12 25 12 25 4 26 4 26 2 12 2 12 3 13 3 13 7 25 7 25 118.6719 -118.6876 0.6563 -120.0823 60.0032 0.0082 -179.9996 63.6756 -63.1796 -179.759 179.9982 -0.0181 63.5343 -63.3435 -179.9117 178.7243 -60.6826 57.4658 57.68 178.2732 -63.5785 -60.6337 59.9595 178.1078 -179.806 59.2648 -58.9584 -58.7686 -179.6979 62.0789 58.9066 -62.0227 179.7541 -179.9199 0.062 -0.0061 179.9758 179.9177 0.864 0.0024 -179.0513 0.0091 -179.6534 -179.9732 0.3643 -149.9967 26.1413 29.9854 -153.8766 179.9905 -0.0017 -1.0121 178.9957 -0.0039 -179.9875 179.9883 0.0047 -179.9922 -0.35 -0.0084 179.6338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7536 LenP2D= 24803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.15D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00356 0.00492 0.01109 0.01329 0.01346 0.01895 0.02074 0.02112 0.02146 0.02157 0.02160 0.02165 0.02167 0.02186 0.02195 0.02708 0.04098 0.04311 0.05218 0.05551 0.05679 0.05718 0.05783 0.07285 0.08057 0.09758 0.10050 0.10712 0.10745 0.15060 0.15581 0.15809 0.15952 0.15998 0.16000 0.16000 0.16001 0.16015 0.16023 0.16050 0.16114 0.16147 0.16179 0.16394 0.16744 0.19713 0.21968 0.22392 0.23368 0.24032 0.24797 0.24973 0.25008 0.25059 0.25612 0.30313 0.30543 0.32426 0.33467 0.33917 0.34062 0.34170 0.34185 0.34198 0.34201 0.34201 0.34223 0.34230 0.34301 0.34312 0.34409 0.34640 0.35394 0.35618 0.37331 0.38339 0.38723 0.41195 0.41506 0.42479 0.43094 0.46127 0.46505 0.47067 0.48640 0.52459 0.56832 0.60906 0.89286 RFO step: Lambda=-9.56435936D-08. 1 2 3 0.00144640 0.00000154 0.00000000 0.00000119 0.00000019 0.00000019 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 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.81946 2.64722 2.63027 2.76991 2.64401 2.77005 2.39808 2.89478 2.90823 2.09775 2.69213 2.68121 2.69101 2.78637 2.66994 2.06250 2.71678 2.08773 2.08442 2.08609 2.08900 2.08527 2.08629 2.64444 2.06901 2.10138 2.09277 2.09248 2.07735 2.09265 2.09269 2.07795 2.10232 2.05841 2.03141 1.82765 1.92358 1.89216 1.97266 1.90903 1.93448 2.03139 2.16046 2.09114 2.07830 2.12514 2.07974 2.09898 2.10355 2.08063 2.16612 2.01554 2.10152 1.92320 1.93171 1.92505 1.89715 1.89472 1.89116 1.92224 1.95429 1.91796 1.89063 1.89067 1.88652 2.02074 2.19292 2.06952 2.12689 2.02447 2.13183 2.15790 2.10812 2.01716 1.94211 1.94185 1.82978 1.91752 1.91518 1.91560 1.94219 1.94224 1.83267 1.90965 1.91795 1.91798 2.83049 -1.32607 0.79402 3.05862 -0.10392 -0.00658 3.13789 1.07382 -1.07074 -3.14023 3.14002 0.00005 1.06694 -1.06783 3.14111 -3.12687 -1.02795 1.06469 1.06217 -3.12209 -1.02945 -1.10206 0.99686 3.08951 3.13398 1.02911 -1.06766 -1.11095 3.06736 0.97059 1.03926 -1.06561 3.12080 3.11655 -0.02537 -0.00497 3.13629 -3.11370 0.02069 0.00626 3.14066 0.00195 -3.13970 -3.13932 0.00222 3.14070 -0.00263 -0.00123 3.13863 3.14013 -0.00447 0.00565 -3.13896 0.00014 3.14022 -3.13870 0.00139 3.13978 -0.00176 -0.00015 3.14150 0.00003 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00010 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 -0.00002 -0.00009 0.00012 0.00005 0.00000 0.00009 0.00005 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00030 0.00002 0.00007 -0.00020 0.00022 -0.00013 0.00017 -0.00004 -0.00002 -0.00003 0.00008 -0.00006 0.00003 0.00002 -0.00005 0.00004 -0.00007 0.00003 -0.00002 0.00003 -0.00001 -0.00008 0.00007 0.00000 0.00006 -0.00005 -0.00001 0.00018 -0.00017 0.00016 -0.00010 0.00000 -0.00008 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00011 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00010 -0.00006 -0.00004 0.00061 0.00081 0.00082 -0.00020 -0.00061 0.00056 0.00043 -0.00002 -0.00015 -0.00012 -0.00004 -0.00011 0.00038 0.00023 0.00028 -0.00108 -0.00101 -0.00097 -0.00130 -0.00123 -0.00120 -0.00136 -0.00129 -0.00125 -0.00143 -0.00132 -0.00122 -0.00143 -0.00132 -0.00123 -0.00139 -0.00128 -0.00118 -0.00034 -0.00032 0.00005 0.00006 0.00014 0.00028 -0.00028 -0.00014 0.00014 0.00019 0.00013 0.00017 -0.00017 -0.00001 -0.00016 0.00000 0.00019 0.00032 0.00005 0.00018 -0.00007 0.00000 -0.00019 -0.00012 -0.00004 -0.00008 -0.00011 -0.00015 0.00007 -0.00006 0.00000 0.00001 0.00003 0.00000 0.00003 0.00007 -0.00011 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00013 -0.00007 -0.00003 0.00004 -0.00007 0.00011 -0.00025 0.00024 -0.00005 -0.00012 0.00014 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00011 -0.00011 -0.00001 -0.00002 0.00003 0.00020 0.00009 -0.00028 0.00000 -0.00007 0.00005 -0.00031 0.00010 0.00006 0.00009 0.00009 -0.00002 -0.00003 0.00008 -0.00005 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00009 0.00010 0.00002 -0.00001 0.00002 0.00005 -0.00012 0.00006 0.00001 -0.00041 -0.00072 -0.00076 0.00168 0.00157 0.00027 0.00041 -0.00062 -0.00049 -0.00049 -0.00032 -0.00049 0.00010 0.00025 0.00020 -0.00171 -0.00152 -0.00158 -0.00152 -0.00133 -0.00139 -0.00146 -0.00127 -0.00133 -0.00128 -0.00125 -0.00134 -0.00144 -0.00141 -0.00149 -0.00135 -0.00131 -0.00140 0.00026 0.00031 0.00036 0.00041 -0.00002 -0.00026 -0.00013 -0.00037 -0.00025 -0.00008 -0.00031 -0.00013 0.00000 -0.00005 0.00005 0.00000 -0.00006 -0.00020 0.00017 0.00003 0.00001 0.00017 0.00014 0.00030 0.00011 -0.00008 -0.00007 -0.00025 0.00005 -0.00008 -0.00006 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00003 0.00011 0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00017 -0.00006 0.00003 -0.00016 0.00015 -0.00003 -0.00008 0.00019 -0.00007 -0.00015 0.00022 -0.00008 0.00003 0.00002 -0.00004 0.00004 0.00004 -0.00008 -0.00003 0.00001 0.00002 0.00013 0.00016 -0.00028 0.00006 -0.00011 0.00004 -0.00013 -0.00007 0.00022 -0.00001 0.00008 -0.00009 -0.00001 0.00006 -0.00004 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00005 0.00002 -0.00002 0.00000 -0.00004 0.00020 0.00009 0.00007 0.00148 0.00097 0.00083 0.00084 -0.00064 -0.00065 -0.00061 -0.00036 -0.00060 0.00048 0.00048 0.00048 -0.00279 -0.00253 -0.00255 -0.00283 -0.00256 -0.00259 -0.00282 -0.00255 -0.00258 -0.00272 -0.00257 -0.00256 -0.00287 -0.00273 -0.00271 -0.00273 -0.00259 -0.00258 -0.00008 -0.00002 0.00041 0.00047 0.00011 0.00002 -0.00042 -0.00051 -0.00011 0.00011 -0.00017 0.00004 -0.00017 -0.00007 -0.00011 0.00000 0.00013 0.00012 0.00022 0.00021 -0.00006 0.00017 -0.00005 0.00017 0.00007 -0.00016 -0.00018 -0.00041 2.81951 2.64714 2.63021 2.76991 2.64402 2.77001 2.39809 2.89476 2.90824 2.09778 2.69216 2.68131 2.69105 2.78640 2.66993 2.06249 2.71682 2.08776 2.08439 2.08610 2.08899 2.08530 2.08629 2.64443 2.06902 2.10141 2.09279 2.09248 2.07736 2.09267 2.09270 2.07797 2.10248 2.05836 2.03144 1.82749 1.92373 1.89214 1.97259 1.90922 1.93440 2.03124 2.16068 2.09106 2.07833 2.12516 2.07970 2.09902 2.10359 2.08056 2.16609 2.01555 2.10154 1.92333 1.93187 1.92478 1.89721 1.89460 1.89120 1.92211 1.95423 1.91818 1.89063 1.89075 1.88643 2.02073 2.19298 2.06948 2.12693 2.02443 2.13183 2.15792 2.10810 2.01716 1.94212 1.94181 1.82976 1.91754 1.91522 1.91559 1.94217 1.94229 1.83269 1.90963 1.91795 1.91795 2.83068 -1.32598 0.79409 3.06010 -0.10295 -0.00575 3.13873 1.07318 -1.07138 -3.14084 3.13966 -0.00055 1.06741 -1.06735 -3.14159 -3.12966 -1.03048 1.06214 1.05935 -3.12466 -1.03204 -1.10488 0.99430 3.08693 3.13127 1.02653 -1.07022 -1.11382 3.06463 0.96788 1.03653 -1.06821 3.11822 3.11647 -0.02539 -0.00456 3.13676 -3.11359 0.02071 0.00584 3.14015 0.00184 -3.13960 -3.13949 0.00226 3.14053 -0.00269 -0.00134 3.13863 3.14027 -0.00434 0.00587 -3.13874 0.00008 3.14039 -3.13875 0.00156 3.13985 -0.00191 -0.00033 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.006546 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.456339e-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 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 14 15 15 15 16 16 16 5 6 9 15 12 16 14 10 11 17 7 8 13 14 9 18 12 19 20 21 22 23 24 13 25 26 27 28 29 30 31 32 1.492 1.4008 1.3919 1.4658 1.3992 1.4658 1.269 1.5319 1.539 1.1101 1.4246 1.4188 1.424 1.4745 1.4129 1.0914 1.4377 1.1048 1.103 1.1039 1.1055 1.1035 1.104 1.3994 1.0949 1.112 1.1074 1.1073 1.0993 1.1074 1.1074 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 9 12 1 1 1 10 10 11 1 1 7 6 6 13 6 6 9 2 2 8 5 5 5 19 19 20 5 5 5 22 22 23 3 3 9 7 7 12 4 4 7 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 15 16 10 11 17 11 17 17 7 8 8 13 14 14 9 18 18 8 12 12 19 20 21 20 21 21 22 23 24 23 24 24 9 13 13 12 25 25 7 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.4539 117.9385 116.3911 104.7166 110.2129 108.4129 113.0253 109.3792 110.8373 116.3902 123.7855 119.8135 119.078 121.7617 119.1603 120.2629 120.5244 119.2115 124.1096 115.4821 120.4081 110.1911 110.6788 110.2974 108.6988 108.5592 108.3555 110.136 111.9728 109.8909 108.3252 108.3272 108.0899 115.78 125.645 118.5749 121.8617 115.9934 122.1448 123.6387 120.7865 115.5747 111.2746 111.2596 104.8386 109.866 109.7318 109.7556 111.2796 111.2823 105.004 109.4149 109.8902 109.8924 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 15 15 9 9 9 16 16 12 12 12 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 1 1 8 8 1 1 7 7 6 6 14 14 6 6 13 13 6 6 18 18 2 2 8 8 3 3 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 5 5 5 6 6 9 9 15 15 15 12 12 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 10 11 17 7 8 8 12 27 28 29 9 13 30 31 32 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 13 14 13 14 9 18 9 18 12 25 12 25 4 26 4 26 2 12 2 12 3 13 3 13 7 25 7 162.1749 -75.9782 45.4939 175.2462 -5.954 -0.3769 179.7878 61.5255 -61.3487 -179.9218 179.9099 0.003 61.131 -61.1822 -180.0276 -179.1566 -58.8974 61.0024 60.8579 -178.8828 -58.983 -63.1434 57.1158 177.0156 179.5639 58.9635 -61.1726 -63.6525 175.747 55.6109 59.5453 -61.0552 178.8087 178.5654 -1.4537 -0.2848 179.6961 -178.402 1.1855 0.3588 179.9463 0.1117 -179.8916 -179.8697 0.127 179.9487 -0.1504 -0.0704 179.8304 179.9164 -0.256 0.3235 -179.8489 0.0078 179.9216 -179.8341 0.0797 179.8959 -0.1006 -0.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 208.12599999999992 AuxInfo=1/0/N:10,11,16,15,13,8,14,5,7,6,12,9,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s6;s6;s2s8;s5;s5;s3s9;s7s12;s4s7;s2;s3;s5;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758719 0.000000 5.514637 2.779474 0.000000 3.993377 6.357358 5.118237 0.000000 1.425962 5.184625 6.287409 5.096594 0.000000 1.362798 3.655290 4.151917 3.568580 2.378090 0.000000 2.398841 4.151907 3.655323 2.366069 3.464739 1.394908 0.000000 2.377684 2.381036 3.663711 4.745886 2.963550 1.394896 2.415958 0.000000 3.653186 1.362210 2.394231 5.017617 4.272870 2.415997 2.789739 1.394753 0.000000 2.403098 6.518923 7.256985 5.143790 1.521109 3.419058 4.097878 4.296201 5.506850 0.000000 2.403293 5.644557 7.241145 6.356626 1.521129 3.419358 4.692204 3.624990 4.991147 2.520219 0.000000 4.152389 2.394358 1.362258 4.247322 4.960413 2.789700 2.415913 2.415823 1.394856 5.952062 5.935937 0.000000 3.667069 3.663986 2.381239 2.872426 4.634640 2.416060 1.394864 2.789725 2.416066 5.353616 5.812829 1.394887 0.000000 2.842808 5.608188 4.839515 1.233118 3.882015 2.480221 1.456360 3.755669 4.245988 4.008690 5.185783 3.741327 2.458473 0.000000 4.881152 1.426329 4.204024 7.267913 5.051525 4.091202 4.958509 2.696733 2.378206 6.495179 5.139905 3.674877 4.792798 6.380355 0.000000 6.288698 4.203983 1.426282 4.902820 7.150534 4.958609 4.091354 4.792570 3.674769 7.922887 8.250326 2.378209 2.696908 4.944951 5.626711 0.000000 2.092614 4.615887 5.812612 5.398696 1.098613 2.451491 3.503304 2.677739 3.820046 2.121790 2.135773 4.566770 4.438029 4.168098 4.491915 6.741145 0.000000 2.562215 2.666826 4.569482 5.652938 2.793288 2.120787 3.377487 1.083467 2.181552 4.281652 3.007695 3.415916 3.872130 4.599705 2.371660 5.787686 2.523815 0.000000 3.362293 7.082282 8.001457 6.166684 2.173943 4.320896 5.062442 5.004968 6.195560 1.094289 2.770996 6.733647 6.242131 5.034059 6.922202 8.717014 2.474355 4.846467 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5.357329 6.110652 3.943571 3.318402 7.612901 6.166096 4.437216 5.703588 7.578563 1.099285 5.917379 5.477962 3.622408 7.876238 7.868703 8.371803 6.393360 5.332452 7.087033 6.622139 8.039505 1.804689 1.804825 0.000000 6.465556 4.632527 2.133829 4.676046 7.659561 5.178527 4.207340 5.128725 4.097644 8.770486 8.198324 2.754121 2.853570 4.921403 6.074203 1.107383 7.554558 6.125009 9.700333 8.612910 9.038927 9.147952 7.587339 8.524005 2.377499 5.999083 6.657665 6.403259 6.486910 0.000000 6.473807 4.631186 2.133882 4.675197 7.642027 5.178444 4.207123 5.127139 4.097046 8.861249 7.853978 2.754543 2.854274 4.920363 6.073984 1.107406 7.696969 6.123987 9.778111 8.917979 9.001330 8.825525 7.118264 8.047839 2.379542 5.996979 6.406992 6.654368 6.486462 1.807739 0.000000 7.499893 4.516152 2.047539 6.130535 8.534222 6.122413 5.365358 5.737683 4.450475 9.813372 8.826989 3.315083 3.944397 6.279694 5.937019 1.099606 8.364908 6.616011 10.660894 9.794441 10.122325 9.703699 8.037002 9.203877 3.684542 7.344057 6.512524 6.508612 6.084458 1.806651 1.806694 0.000000 0.6248012 0.3691570 0.2417151 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7496 LenP2D= 24513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.76D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.438355236432 -766.459087716407 -0.020732479975 -766.626633023194 -0.167545306787 -765.118554269699 1.508078753495 -766.555994304038 -1.437440034339 -766.720230348559 -0.164236044521 -766.727566186548 -0.007335837989 -766.728255698432 -0.000689511885 -766.728573578367 -0.000317879935 -766.728589738331 -0.000016159963 -766.728484520524 0.000105217807 -766.728484421445 0.000000099079 -766.728484904187 -0.000000482743 -766.728484993961 -0.000000089773 -766.728485044395 -0.000000050434 -766.728485046587 -0.000000002192 -766.728485046680 -0.000000000093 -766.728485046689 -0.000000000009 -766.728485046702 -0.000000000013 -766.728485047 19 7.643692608909e+02 -4.046980809880e+03 1.388272208955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09143535e-01 1.74287820e+00 8.28298266e-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 30 31 32 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 1 1 1 1 0.012828610 -0.022632755 -0.021989751 -0.032709070 0.003226966 0.004665299 -0.022002018 0.029967539 0.002355125 -0.022156737 -0.042474578 -0.006601550 0.025843462 0.018050726 0.019283205 -0.016955874 0.006604844 0.006579248 0.009189973 -0.006784571 0.001946918 0.008165804 -0.005060713 -0.000711201 0.019638295 0.017901911 -0.004078279 0.001475912 -0.008565625 -0.000312477 0.002392787 0.003568811 -0.005541583 -0.006460658 -0.032633146 0.002949899 0.002601607 0.002737701 -0.004264514 0.021341530 0.019931338 -0.000938513 -0.003817294 0.021063530 -0.000674057 -0.019565389 -0.005436585 0.003069446 -0.009305098 0.002135756 0.002805541 -0.000274592 0.005161898 -0.001303782 0.003672733 0.003570416 0.004097701 -0.003462165 -0.004044894 0.004704595 0.004216635 -0.000995893 -0.004885919 0.003963403 0.002967980 0.004372245 -0.004555728 0.005520319 -0.002100286 0.004100302 -0.003374128 -0.003407711 -0.002566273 -0.003095134 -0.000920581 0.008676273 0.002716404 0.002480532 0.007556981 -0.001166942 -0.005053416 0.008851258 -0.000690958 0.002701798 -0.006426738 0.000932025 0.000950906 0.005247255 -0.007118489 0.003481777 0.004319547 -0.007444206 -0.003965775 -0.003824733 0.005460453 0.000305162 0.042474578 0.011470797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.759566813557 -766.759620496135 -0.000053682579 -766.759620600149 -0.000000104013 -766.759656365705 -0.000035765556 -766.759655675207 0.000000690497 -766.759656808114 -0.000001132907 -766.759656838477 -0.000000030363 -766.759656903848 -0.000000065371 -766.759656905072 -0.000000001224 -766.759656905267 -0.000000000195 -766.759656905301 -0.000000000034 -766.759656905306 -0.000000000005 -766.759656905 12 7.631260171126e+02 -3.997997791195e+03 1.364723182575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807511 -18.796700 -18.790332 -18.738022 -9.982652 -9.978094 -9.975730 -9.965954 -9.962816 -9.961526 -9.946280 -9.918519 -9.910288 -9.908982 -9.902539 -9.898958 -0.988998 -0.972649 -0.964199 -0.925137 -0.785527 -0.734111 -0.702283 -0.687793 -0.655150 -0.639195 -0.633596 -0.575187 -0.571156 -0.533029 -0.513321 -0.496330 -0.474379 -0.455606 -0.448101 -0.427892 -0.421554 -0.412180 -0.408249 -0.398086 -0.393235 -0.386802 -0.372318 -0.364156 -0.358452 -0.357254 -0.349640 -0.337521 -0.333104 -0.326760 -0.321165 -0.304312 -0.298716 -0.287324 -0.283881 -0.277362 -0.243793 -0.217138 -0.184780 -0.177049 -0.083058 -0.027952 0.009215 0.021438 0.043190 0.056895 0.070390 0.082400 0.089002 0.097167 0.098096 0.112977 0.120015 0.123361 0.134775 0.145088 0.151282 0.154014 0.158722 0.163712 0.169348 0.172824 0.175838 0.179008 0.181685 0.197269 0.198543 0.206162 0.221100 0.222651 0.236050 0.239861 0.255141 0.255990 0.265018 0.268606 0.278152 0.282104 0.286846 0.294673 0.298554 0.307303 0.314870 0.318782 0.320926 0.332817 0.336882 0.350355 0.367388 0.374277 0.386924 0.390341 0.399411 0.407247 0.414043 0.418106 0.429584 0.439230 0.448353 0.455136 0.473137 0.489104 0.502250 0.514665 0.552322 0.562346 0.580193 0.591609 0.605904 0.646112 0.672181 0.692620 0.727802 0.731916 0.735604 0.749106 0.772725 0.821048 0.831653 0.836521 0.845855 0.853476 0.858834 0.883113 0.907360 0.919661 0.947966 0.954845 0.965228 1.003176 1.038446 1.039641 1.048650 1.051154 1.056930 1.065319 1.076197 1.082344 1.098063 1.110013 1.118279 1.129554 1.139801 1.161165 1.185738 1.217639 1.243898 1.266597 1.306050 1.340354 1.365167 1.470897 1.677706 1.747033 1.805344 1.855711 22.256610 22.471693 22.502480 22.515396 22.526340 22.576994 22.608180 22.623297 22.627108 22.705096 22.709869 22.796222 41.528271 41.548910 41.565031 41.590418 29.116050 29.115807 29.116358 29.117867 15.955636 15.955668 15.960957 15.955252 15.958093 15.955558 15.958200 15.953153 15.952444 15.953118 15.956157 15.955973 2.503021 2.510279 2.583750 2.651383 1.629156 1.564009 1.706525 1.715301 1.670566 1.438948 1.597262 1.806539 1.582503 1.466468 1.588988 1.576159 1.501662 1.525053 1.679660 1.173793 1.170177 1.204030 1.159432 1.279933 1.422026 1.491036 1.301437 1.132916 1.273907 1.307500 1.584910 1.607416 1.409774 1.424154 1.639290 1.714406 1.961727 2.082181 1.805728 2.279953 1.965886 1.652646 2.285017 2.000210 1.882366 1.730490 1.899161 1.971911 2.167320 1.953169 1.287602 1.170520 1.265979 1.280284 1.209900 1.546481 1.838600 1.257829 1.277693 1.170402 1.277945 1.325063 1.441932 1.624338 1.711976 1.171349 1.208491 1.450803 1.236874 1.304093 1.523165 1.575520 1.132801 2.253540 1.148991 1.728274 1.775343 1.566942 1.460305 1.434457 1.676508 1.669446 1.919137 1.541120 1.601355 1.752736 1.362907 1.462591 1.211213 1.527694 2.081135 1.772737 1.888051 2.220911 1.892235 2.215378 2.033392 2.170646 1.963132 2.225817 2.231005 2.157661 1.637591 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85935 0.94121 0.91744 0.98690 1.14495 1.29881 0.19643 0.33852 0.46825 1.13234 0.85932 0.94918 0.89956 1.17717 0.95445 1.29456 0.35316 0.13521 0.46499 1.13234 0.85934 0.94717 0.90210 0.98418 1.13427 1.30863 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0.81431 0.74863 0.68955 0.87252 0.79907 0.96347 0.17379 0.11281 0.18817 0.51868 0.28755 0.51561 0.22935 0.50822 0.28617 0.50876 0.25349 0.50790 0.26411 0.50804 0.27703 0.51095 0.24698 0.50747 0.25837 0.50731 0.20112 0.51199 0.28132 0.51139 0.26799 0.51133 0.26638 0.51216 0.23366 0.51133 0.26305 0.51132 0.26323 0.51303 0.24295 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 30 31 32 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 H H H H -0.284186 -0.219934 -0.239693 -0.241470 0.028211 0.285461 0.240481 -0.496349 0.189895 -0.690245 -0.691425 0.221752 -0.498414 -0.232368 -0.536815 -0.536670 0.193765 0.255046 0.205607 0.237753 0.227987 0.214928 0.242067 0.234161 0.291575 0.206697 0.220620 0.222293 0.254184 0.225621 0.225451 0.244015 0.00000 8.45929620e-01 2.32985230e+00 1.29602249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1501 5.9219 0.3294 6.3088 -80.1942 -101.8690 -95.8749 10.5794 1.9632 2.0009 12.4518 -9.2230 -3.2288 10.5794 1.9632 2.0009 -20.6463 143.1150 -39.8630 -9.6393 -27.7765 -15.3005 -3.8553 0.3840 -6.4092 -0.8660 -3173.1304 -2229.3720 -259.4011 119.9877 -74.4751 -109.8932 -9.2589 -110.9056 -18.4251 -878.5038 -632.4348 -374.3979 8.7061 -40.4843 -15.1494 0 -766.7596569 5.86E-9 1.943E-5 9.257604,-6.8570413,-2.4005628,7.8655414,1.459594,1.4876187 C01 [X(C12H16O4)] 0.8459296 2.3298523 0.1296022 @ -0.000078932 -0.000036914 -0.000010703 0.000009475 -0.000003598 0.000024437 -0.000021282 -0.000006091 0.000011846 -0.000010010 -0.000020330 0.000000308 0.000015772 0.000019125 0.000021752 0.000122915 0.000040257 -0.000020193 -0.000010921 -0.000032000 0.000015108 -0.000023711 0.000007193 -0.000003178 -0.000007562 0.000012206 -0.000000204 -0.000017474 -0.000007518 0.000009334 0.000013174 0.000006355 -0.000001528 -0.000008294 -0.000007757 -0.000021859 0.000009570 0.000016984 -0.000003542 -0.000000386 0.000024909 0.000004041 0.000001417 -0.000009835 -0.000017513 0.000011697 0.000022666 -0.000005504 0.000005054 -0.000009121 0.000001536 -0.000027094 0.000007676 0.000007931 0.000018880 -0.000008242 -0.000008936 0.000006985 0.000008847 -0.000001593 -0.000010817 -0.000003334 -0.000008184 -0.000005240 0.000002044 0.000017467 0.000003078 -0.000012150 -0.000013581 0.000000091 0.000004253 -0.000004433 -0.000000687 -0.000004040 0.000007781 0.000004752 -0.000005934 0.000003280 0.000009046 0.000001637 -0.000001230 -0.000000770 -0.000002903 0.000002354 -0.000003109 0.000000814 -0.000000906 0.000001076 -0.000002480 0.000002805 -0.000002264 -0.000004858 -0.000001095 -0.000004429 0.000002139 -0.000005800 208.12599999999992 AuxInfo=1/0/N:10,11,16,15,13,8,14,5,7,6,12,9,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s6;s6;s2s8;s5;s5;s3s9;s7s12;s4s7;s2;s3;s5;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178827 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:10,11,16,15,13,8,14,5,7,6,12,9,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s6;s6;s2s8;s5;s5;s3s9;s7s12;s4s7;s2;s3;s5;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23195.inp" -scrdir="/scratch/" chk=000178827-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 000178827 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000182 0.000045 0.040789 0.012268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.878462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.3889573891 192 448 192 60 60 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 32 32 32 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 0 0 0 208.12599999999992 AuxInfo=1/0/N:10,11,16,15,13,8,14,5,7,6,12,9,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s6;s6;s2s8;s5;s5;s3s9;s7s12;s4s7;s2;s3;s5;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961566 0.000000 5.651161 2.645000 0.000000 4.092060 6.454556 5.228563 0.000000 1.491994 5.288384 6.568369 5.576931 0.000000 1.400848 3.756798 4.251329 3.703002 2.511392 0.000000 2.401243 4.228628 3.782293 2.420234 3.786783 1.424611 0.000000 2.487162 2.477724 3.710433 4.879402 2.950762 1.418833 2.460180 0.000000 3.761989 1.391879 2.402945 5.109554 4.363061 2.455571 2.839216 1.412870 0.000000 2.394542 6.742597 7.900405 6.096818 1.531852 3.711335 4.767295 4.379827 5.779800 0.000000 2.486190 5.441530 6.867529 6.217844 1.538967 3.189381 4.414146 3.372373 4.668535 2.561091 0.000000 4.254182 2.392905 1.399151 4.276631 5.220399 2.855636 2.467778 2.473718 1.437656 6.525571 5.595014 0.000000 3.708098 3.674051 2.489561 2.877404 4.965163 2.455450 1.424022 2.822140 2.439192 6.081423 5.464978 1.399379 0.000000 2.823592 5.701610 4.989182 1.269010 4.309727 2.532793 1.474484 3.823564 4.313305 4.892957 4.997245 3.798991 2.499623 0.000000 5.218139 1.465774 4.109849 7.501027 5.122676 4.292231 5.134672 2.873671 2.448992 6.552110 5.152997 3.741242 4.887161 6.587285 0.000000 6.492570 4.110806 1.465848 5.056132 7.597250 5.137723 4.295623 4.907987 3.736396 8.832704 7.939929 2.435079 2.871612 5.180143 5.575356 0.000000 2.122406 4.776576 6.352841 6.100294 1.110081 2.701927 4.078183 2.684373 4.040492 2.169643 2.194560 5.082399 5.069063 4.844331 4.435749 7.498439 0.000000 2.761360 2.733379 4.568565 5.846355 2.628605 2.185715 3.453438 1.091431 2.166234 4.088708 2.931095 3.457334 3.913451 4.713963 2.528126 5.864381 2.095735 0.000000 3.376965 7.271971 8.695659 7.193891 2.176086 4.608328 5.770414 5.053115 6.459111 1.104778 2.824302 7.351033 7.035367 5.980748 6.868110 9.717087 2.529030 4.548901 0.000000 2.626895 6.923140 7.937355 5.956772 2.180959 3.856605 4.776374 4.593561 5.926424 1.103026 3.515798 6.578439 6.073389 4.813194 6.815158 8.807186 2.496165 4.406013 1.794031 0.000000 2.639579 7.362266 8.282774 5.855452 2.176789 4.033682 4.881084 4.923666 6.296340 1.103913 2.810827 6.887006 6.269037 4.729025 7.293055 9.099929 3.089790 4.782293 1.793183 1.789467 0.000000 3.445729 6.005068 7.709677 7.304003 2.182145 4.173265 5.464809 4.152862 5.422349 2.847763 1.105452 6.486681 6.477151 6.072387 5.457807 8.862757 2.533461 3.473449 2.664062 3.850849 3.213288 0.000000 2.760053 4.603637 6.088689 6.135149 2.203840 2.953038 4.142122 2.813318 3.934771 3.524186 1.103476 4.907669 4.964964 4.964646 4.351918 7.210779 2.569636 2.403729 3.851445 4.363072 3.806603 1.790739 0.000000 2.746214 6.209942 7.335430 6.023236 2.177938 3.587984 4.573730 4.073504 5.317938 2.780464 1.104019 6.044207 5.710092 4.876611 6.073745 8.272120 3.105058 3.847667 3.133683 3.791944 2.576396 1.791201 1.786918 0.000000 4.543559 4.577100 2.805162 2.494357 5.897427 3.421934 2.143180 3.915658 3.452650 6.902859 6.403644 2.188013 1.094874 2.639825 5.877464 2.591501 6.074968 5.007085 7.907392 6.837848 6.986103 7.449290 5.936110 6.533367 0.000000 2.412254 6.297511 5.938455 2.071593 3.798852 2.712424 2.196878 4.125523 4.913607 4.096816 4.549576 4.660434 3.472912 1.112004 6.991331 6.246506 4.494022 4.830856 5.194000 4.026290 3.789966 5.580295 4.753170 4.311953 3.739472 0.000000 4.991687 2.133752 4.642141 7.569413 4.731656 4.217304 5.188853 2.863948 2.777775 6.196054 4.461477 4.115704 5.120911 6.587538 1.107447 6.082921 4.169658 2.330926 6.442479 6.630424 6.869457 4.691362 3.579577 5.356493 6.144034 6.889914 0.000000 4.981506 2.133447 4.638495 7.568295 4.761789 4.216935 5.187621 2.866188 2.776234 6.067228 5.046491 4.112473 5.118113 6.587135 1.107293 6.079243 3.902000 2.334608 6.326142 6.214691 6.920530 5.277120 4.443399 6.051766 6.140592 6.891208 1.812722 0.000000 6.315914 2.045047 4.490455 8.427204 6.197812 5.357329 6.110652 3.943572 3.318402 7.612901 6.166097 4.437216 5.703588 7.578563 1.099286 5.917379 5.477961 3.622408 7.876238 7.868704 8.371803 6.393360 5.332452 7.087033 6.622139 8.039504 1.804689 1.804825 0.000000 6.465556 4.632527 2.133830 4.676046 7.659561 5.178527 4.207340 5.128725 4.097644 8.770486 8.198324 2.754122 2.853569 4.921403 6.074204 1.107383 7.554557 6.125009 9.700332 8.612911 9.038928 9.147951 7.587340 8.524004 2.377499 5.999083 6.657665 6.403259 6.486909 0.000000 6.473807 4.631186 2.133882 4.675197 7.642028 5.178443 4.207123 5.127139 4.097046 8.861249 7.853978 2.754543 2.854274 4.920363 6.073985 1.107407 7.696969 6.123988 9.778111 8.917979 9.001330 8.825525 7.118265 8.047839 2.379542 5.996979 6.406992 6.654368 6.486462 1.807739 0.000000 7.499893 4.516152 2.047540 6.130535 8.534222 6.122413 5.365358 5.737683 4.450475 9.813372 8.826989 3.315083 3.944396 6.279694 5.937019 1.099605 8.364908 6.616011 10.660893 9.794441 10.122325 9.703698 8.037002 9.203877 3.684542 7.344057 6.512523 6.508612 6.084457 1.806651 1.806694 0.000000 C12H16O4 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 0 0 0 208.12599999999992 AuxInfo=1/0/N:10,11,16,15,13,8,14,5,7,6,12,9,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s6;s6;s2s8;s5;s5;s3s9;s7s12;s4s7;s2;s3;s5;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248012 0.3691571 0.2417151 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= 8256 NPrTT= 42000 LenC2= 7496 LenP2D= 24513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.76D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.477874854136 -766.569364990967 -0.091490136831 -766.626930036323 -0.057565045356 -764.260710942026 2.366219094298 -766.507341005248 -2.246630063222 -766.740389594700 -0.233048589452 -766.755857162518 -0.015467567817 -766.758854313130 -0.002997150612 -766.759619389143 -0.000765076014 -766.759654945276 -0.000035556133 -766.759656065659 -0.000001120383 -766.759638463183 0.000017602476 -766.759638599429 -0.000000136246 -766.759638675970 -0.000000076541 -766.759638828599 -0.000000152628 -766.759638845157 -0.000000016558 -766.759638846101 -0.000000000944 -766.759638846254 -0.000000000153 -766.759638846269 -0.000000000015 -766.759638846261 0.000000000008 -766.759638846 20 7.631260865101e+02 -3.997997830866e+03 1.364723148120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256541. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 6.67D+02 2.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 2.72D+02 2.83D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 1.17D+00 1.07D-01. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 7.29D-04 3.06D-03. 61 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 8.26D-08 2.20D-05. 9 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 5.04D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 1.52D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.003 1.677 194.019 -2.017 1.823 85.286 328.643 20.704 432.683 -5.623 10.237 130.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.100S 2017-09-13T03:27:03.000+02:00 -18.80752 -18.79669 -18.79033 -18.73803 -9.98265 -9.97809 -9.97573 -9.96595 -9.96282 -9.96153 -9.94628 -9.91852 -9.91030 -9.90898 -9.90254 -9.89896 -0.98900 -0.97265 -0.96420 -0.92514 -0.78552 -0.73411 -0.70229 -0.68779 -0.65515 -0.63919 -0.63360 -0.57519 -0.57116 -0.53303 -0.51332 -0.49633 -0.47438 -0.45561 -0.44810 -0.42789 -0.42155 -0.41218 -0.40825 -0.39808 -0.39324 -0.38680 -0.37232 -0.36416 -0.35845 -0.35725 -0.34964 -0.33752 -0.33310 -0.32676 -0.32117 -0.30431 -0.29872 -0.28732 -0.28388 -0.27736 -0.24379 -0.21714 -0.18478 -0.17706 -0.08306 -0.02796 0.00921 0.02144 0.04320 0.05690 0.07039 0.08240 0.08900 0.09717 0.09810 0.11299 0.12002 0.12336 0.13478 0.14509 0.15128 0.15401 0.15872 0.16371 0.16935 0.17283 0.17584 0.17902 0.18169 0.19727 0.19854 0.20616 0.22109 0.22265 0.23606 0.23987 0.25515 0.25599 0.26502 0.26860 0.27815 0.28211 0.28684 0.29467 0.29857 0.30731 0.31486 0.31879 0.32092 0.33281 0.33688 0.35036 0.36738 0.37428 0.38692 0.39033 0.39941 0.40730 0.41408 0.41810 0.42959 0.43921 0.44839 0.45515 0.47317 0.48912 0.50225 0.51467 0.55234 0.56242 0.58019 0.59161 0.60589 0.64612 0.67218 0.69264 0.72780 0.73192 0.73560 0.74910 0.77271 0.82105 0.83164 0.83652 0.84586 0.85347 0.85882 0.88311 0.90735 0.91966 0.94796 0.95487 0.96522 1.00317 1.03844 1.03964 1.04865 1.05116 1.05694 1.06531 1.07619 1.08235 1.09804 1.11001 1.11828 1.12955 1.13974 1.16115 1.18571 1.21761 1.24390 1.26660 1.30605 1.34036 1.36517 1.47089 1.67772 1.74705 1.80535 1.85574 22.25661 22.47169 22.50247 22.51540 22.52634 22.57699 22.60818 22.62329 22.62711 22.70509 22.70987 22.79622 41.52827 41.54891 41.56503 41.59043 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 30 31 32 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 H H H H -0.284255 -0.219900 -0.239757 -0.241472 0.028239 0.285677 0.240328 -0.496340 0.189795 -0.690218 -0.691458 0.221882 -0.498480 -0.232258 -0.536897 -0.536559 0.193741 0.255031 0.205606 0.237753 0.227989 0.214936 0.242066 0.234167 0.291570 0.206651 0.220651 0.222319 0.254186 0.225595 0.225416 0.243999 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 O O O O C C C C C C C C C C C C -0.284255 -0.219900 -0.239757 -0.241472 0.221980 0.285677 0.240328 -0.241310 0.189795 -0.018870 -0.000289 0.221882 -0.206910 -0.025607 0.160259 0.158450 0.00000 9.70787215e-01 -2.28426824e+00 -2.20940381e-02 1.95003429e+02 1.67690185e+00 1.94018803e+02 -2.01742408e+00 1.82250326e+00 8.52860877e+01 -5.7820 -2.1765 -0.0007 -0.0006 -0.0004 5.4561 36.6462 58.7370 75.1427 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 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|A|A|A|A|A|A|A|A|A 36.6161 58.7325 75.1206 92.1117 106.2378 139.1613 151.3094 159.0473 179.9580 185.7938 193.9408 211.7797 221.8875 243.0754 251.6780 281.4176 294.7240 317.7036 357.7992 406.4700 415.8032 433.3836 460.5979 471.8584 533.1373 563.8528 613.2657 677.8053 693.8074 725.9202 742.5821 804.8327 838.4224 870.2954 904.0357 922.2578 926.4802 940.9409 963.4183 990.9618 994.3302 1103.5525 1106.8757 1110.4075 1113.3473 1149.6392 1156.2297 1162.7722 1175.3179 1184.2386 1190.5549 1258.8095 1286.5515 1317.1424 1342.5883 1364.1821 1381.9215 1396.7262 1399.8466 1412.9821 1436.5751 1443.5991 1456.1546 1465.3861 1467.4735 1468.6038 1469.2429 1469.7895 1471.6211 1489.5868 1504.6307 1567.6205 1585.5609 1615.4892 2959.1365 2960.5353 2961.2652 2970.7227 2990.0740 2995.9314 3048.8723 3050.7337 3086.0507 3095.3125 3097.7872 3105.0242 3127.9090 3131.3273 3156.3354 3181.4274 3.5466 4.5437 2.8909 3.2481 3.3219 4.7039 5.5662 4.1528 3.3578 1.0707 2.0566 1.4873 1.5614 1.7526 1.3403 2.1600 3.4258 4.4087 3.4435 3.5572 3.7059 6.2091 3.3631 2.8354 5.3494 6.1282 4.8092 7.5568 5.1710 5.6039 1.8867 3.6944 2.3031 3.1853 1.4289 3.1894 1.3223 1.3382 8.0048 1.8364 5.1022 2.0733 3.0366 1.2623 1.2618 2.0606 1.4535 1.5608 1.8367 2.1350 4.8131 1.3775 4.4877 1.3788 1.3974 1.5337 1.2454 2.6108 1.3885 4.8027 1.2050 1.3690 1.0521 1.0494 1.0818 1.0652 1.0495 1.0572 1.0643 1.0595 2.6916 8.5758 6.8202 6.5360 1.0823 1.0359 1.0340 1.0844 1.0359 1.0361 1.1039 1.1040 1.0990 1.0999 1.0998 1.1005 1.0996 1.0993 1.0902 1.0895 0.0028 0.0092 0.0096 0.0162 0.0221 0.0537 0.0751 0.0619 0.0641 0.0218 0.0456 0.0393 0.0453 0.0610 0.0500 0.1008 0.1753 0.2622 0.2597 0.3463 0.3775 0.6871 0.4204 0.3720 0.8958 1.1479 1.0657 2.0455 1.4666 1.7399 0.6130 1.4100 0.9539 1.4214 0.6880 1.5983 0.6687 0.6981 4.3775 1.0625 2.9721 1.4877 2.1919 0.9171 0.9215 1.6046 1.1449 1.2433 1.4948 1.7641 4.0195 1.2861 4.3766 1.4093 1.4841 1.6816 1.4013 3.0009 1.6031 5.6495 1.4652 1.6810 1.3143 1.3277 1.3726 1.3536 1.3348 1.3456 1.3580 1.3851 3.5903 12.4168 10.1022 10.0502 5.5837 5.3495 5.3421 5.6386 5.4568 5.4794 6.0459 6.0540 6.1670 6.2091 6.2181 6.2513 6.3387 6.3506 6.3992 6.4973 1.0831 0.0621 2.4198 8.5518 0.0765 3.5484 8.2673 8.9570 3.3806 0.0740 2.2016 1.7740 1.2888 0.9856 0.1390 0.5491 2.0192 4.5531 2.2587 6.1543 5.0290 3.1474 4.3447 3.6929 7.4697 22.1161 6.7676 0.3942 8.1501 32.6358 1.8792 0.6572 32.7654 20.5352 18.4885 44.3035 8.5206 0.3540 79.4389 5.2346 50.2472 99.9437 98.3546 0.3224 0.1389 10.5450 36.5548 21.1404 16.0310 243.0284 140.5515 39.0189 320.3737 41.8925 11.0718 39.0108 35.8956 49.4400 84.3454 21.5113 44.6394 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