Gaussian 09 GINC-KIMIK2025 CBGUSER 000251472 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,6,5,7,8,4,9,10,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:30OO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s2s4s8;s1s3s4;s7;s8;s11;s12s13;s1;s15;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2387.inp" -scrdir="/scratch/" chk=000251472.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 000251472 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 15 15 15 16 16 16 10 15 9 10 5 9 10 17 6 18 19 7 20 21 8 11 9 12 13 22 14 23 14 24 25 16 26 27 28 29 30 1.3722 1.4645 1.2107 1.2059 1.5347 1.5333 1.5172 1.127 1.5304 1.1122 1.1079 1.5019 1.1106 1.1127 1.4068 1.4042 1.486 1.4067 1.3958 1.0883 1.3937 1.0953 1.4005 1.0907 1.0885 1.5141 1.1054 1.1048 1.0965 1.101 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 10 5 5 5 9 9 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 9 2 2 4 1 1 3 7 7 13 8 8 14 11 11 14 12 12 13 1 1 1 16 16 26 15 15 15 28 28 29 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 15 9 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 11 11 9 12 12 4 8 8 3 4 4 13 22 22 14 23 23 14 24 24 13 25 25 16 26 27 26 27 27 28 29 30 29 30 30 118.2108 111.6588 109.1321 109.7117 111.2961 106.2506 108.7136 110.768 109.5077 110.128 110.2847 110.1905 105.8467 112.2207 109.3175 110.3017 110.6873 108.7988 105.2874 120.8528 119.6747 119.4652 122.283 119.8022 117.9138 121.0594 122.5902 116.3031 123.1165 107.9009 128.9413 120.2387 120.0155 119.7456 120.4218 118.8831 120.6951 120.4031 119.8064 119.7904 119.6671 120.1774 120.1553 110.0141 100.666 108.3437 113.4289 112.7615 110.8593 111.4032 111.0696 111.6854 107.3751 107.7922 107.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 15 15 10 10 10 9 9 9 10 10 10 17 17 17 5 5 10 10 17 17 5 5 9 9 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 11 11 6 6 8 8 7 7 12 12 7 7 9 9 7 7 22 22 8 8 23 23 11 11 24 24 1 1 1 26 26 26 27 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 4 16 26 27 6 18 19 6 18 19 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7009 LenP2D= 23366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.13D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00536 0.00584 0.00640 0.00730 0.01219 0.01412 0.01716 0.02065 0.02076 0.02087 0.02113 0.02117 0.02138 0.02343 0.02694 0.03427 0.03793 0.04027 0.04385 0.04930 0.05182 0.05555 0.05578 0.05716 0.05855 0.05956 0.06654 0.07922 0.08370 0.09406 0.11284 0.11750 0.13818 0.14729 0.15629 0.15964 0.16000 0.16001 0.16009 0.16078 0.16373 0.18688 0.20565 0.21898 0.21991 0.22591 0.23422 0.24578 0.24819 0.25038 0.25406 0.27767 0.28226 0.28639 0.28703 0.30775 0.31016 0.31352 0.31704 0.32332 0.32370 0.32526 0.32839 0.33094 0.33280 0.33330 0.33948 0.34132 0.34210 0.34608 0.34868 0.34997 0.35546 0.38986 0.39836 0.41425 0.44159 0.45731 0.45889 0.48550 0.51886 0.79290 0.99624 RFO step: Lambda=-6.37233796D-08. 1 2 0.00121747 0.00000090 0.00000046 0.00000009 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 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 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.62839 2.83063 2.38763 2.36531 2.92613 2.92718 2.88136 2.09673 2.91243 2.08884 2.08881 2.87523 2.08949 2.09968 2.69726 2.67550 2.82668 2.68769 2.66715 2.07253 2.65659 2.06937 2.67915 2.07094 2.06945 2.89344 2.08137 2.08585 2.08988 2.08423 2.08615 2.03299 1.94065 1.95089 1.91177 1.91978 1.85276 1.88454 1.92325 1.90247 1.91245 1.93349 1.92099 1.87035 1.95984 1.92460 1.90276 1.91565 1.90423 1.85356 2.10638 2.10712 2.06968 2.12384 2.09703 2.06230 2.11488 2.13020 2.03786 2.16652 1.93139 2.18527 2.11249 2.08077 2.08991 2.10427 2.05801 2.12091 2.09758 2.09156 2.09402 2.08530 2.10011 2.09777 1.93327 1.80554 1.89039 1.95917 1.94580 1.92379 1.91390 1.93354 1.93705 1.88745 1.88779 1.90285 -0.06537 3.07737 1.52490 -2.65565 -0.61410 1.01312 -1.11214 3.12932 -3.11711 1.04081 -1.00091 -1.02917 3.12876 1.08703 2.57823 -0.58695 0.40758 -2.75760 -1.62699 1.49101 2.42962 -0.71081 -1.68885 1.45390 0.32572 -2.81472 -0.93461 -3.07690 1.17774 1.17215 -0.97015 -2.99869 -3.04571 1.09518 -0.93336 0.43371 -2.70945 2.58105 -0.56211 -1.67779 1.46223 0.00263 3.13881 -3.13742 -0.00124 -3.13401 0.01349 0.00604 -3.12964 -3.08641 0.07900 0.06049 -3.05728 -0.00447 3.13826 3.13190 -0.00856 -0.00519 -3.13970 3.13047 -0.00405 0.00539 -3.13951 -3.13738 0.00090 -0.00061 -3.13890 3.13390 -0.00439 3.05819 -1.14295 0.97354 1.04961 3.13165 -1.03504 -1.11857 0.96347 3.07996 0.00003 0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00007 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00002 -0.00002 0.00003 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00010 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00007 0.00000 -0.00006 0.00001 0.00002 -0.00002 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 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00028 -0.00047 -0.00033 -0.00030 -0.00031 0.00022 0.00020 0.00022 0.00020 0.00018 0.00020 0.00028 0.00027 0.00028 -0.00059 -0.00040 -0.00064 -0.00045 -0.00061 -0.00043 0.00138 0.00118 0.00134 0.00114 0.00129 0.00109 0.00007 0.00006 0.00005 0.00008 0.00008 0.00007 0.00007 0.00006 0.00005 -0.00020 -0.00018 -0.00018 -0.00016 -0.00019 -0.00017 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00049 0.00030 0.00047 0.00028 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00014 0.00012 0.00017 0.00012 0.00010 0.00015 0.00013 0.00010 0.00015 0.00005 -0.00002 0.00002 0.00004 0.00005 -0.00007 -0.00018 0.00007 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00006 0.00001 0.00000 0.00004 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-0.00001 0.00002 0.00001 0.00004 0.00006 0.00003 0.00006 0.00003 -0.00031 -0.00030 -0.00016 -0.00019 -0.00017 -0.00004 -0.00013 -0.00011 0.00002 0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00002 -0.00019 0.00008 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00008 -0.00003 -0.00006 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00005 0.00002 -0.00001 0.00003 -0.00012 -0.00005 -0.00006 -0.00025 0.00008 0.00000 0.00013 -0.00002 0.00007 -0.00006 -0.00001 0.00006 0.00003 -0.00004 0.00002 0.00007 -0.00003 0.00002 -0.00007 -0.00004 0.00006 0.00008 -0.00006 -0.00002 -0.00005 0.00002 0.00003 0.00008 0.00000 -0.00008 -0.00009 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00031 -0.00018 -0.00006 -0.00012 0.00004 0.00000 -0.00018 -0.00004 -0.00001 0.00011 -0.00005 0.00018 -0.00003 -0.00020 -0.00131 -0.00140 -0.00151 0.00063 0.00064 0.00059 0.00068 0.00068 0.00064 0.00081 0.00081 0.00077 -0.00131 -0.00122 -0.00133 -0.00124 -0.00146 -0.00138 0.00179 0.00161 0.00162 0.00144 0.00170 0.00152 0.00036 0.00043 0.00036 0.00033 0.00039 0.00033 0.00034 0.00041 0.00035 -0.00082 -0.00073 -0.00086 -0.00077 -0.00085 -0.00076 0.00022 0.00020 0.00014 0.00012 -0.00014 -0.00010 -0.00006 -0.00001 0.00094 0.00085 0.00097 0.00088 -0.00009 -0.00012 -0.00011 -0.00014 -0.00003 -0.00002 -0.00007 -0.00006 0.00000 0.00004 0.00003 0.00007 0.00005 0.00001 0.00005 0.00001 -0.00017 -0.00018 0.00001 -0.00007 -0.00007 0.00011 0.00000 -0.00001 0.00018 2.62839 2.83062 2.38763 2.36538 2.92613 2.92716 2.88117 2.09680 2.91243 2.08881 2.08878 2.87524 2.08950 2.09966 2.69723 2.67547 2.82660 2.68766 2.66709 2.07252 2.65655 2.06936 2.67911 2.07092 2.06944 2.89349 2.08138 2.08584 2.08991 2.08412 2.08609 2.03293 1.94040 1.95097 1.91177 1.91992 1.85273 1.88460 1.92319 1.90245 1.91251 1.93352 1.92095 1.87037 1.95991 1.92457 1.90278 1.91558 1.90419 1.85362 2.10647 2.10705 2.06966 2.12379 2.09705 2.06233 2.11496 2.13020 2.03778 2.16643 1.93144 2.18532 2.11249 2.08078 2.08989 2.10425 2.05797 2.12096 2.09759 2.09154 2.09404 2.08530 2.10012 2.09776 1.93358 1.80535 1.89033 1.95905 1.94584 1.92379 1.91373 1.93349 1.93704 1.88756 1.88774 1.90302 -0.06540 3.07716 1.52360 -2.65705 -0.61562 1.01375 -1.11151 3.12991 -3.11643 1.04149 -1.00028 -1.02836 3.12957 1.08780 2.57692 -0.58818 0.40625 -2.75885 -1.62845 1.48963 2.43141 -0.70920 -1.68723 1.45534 0.32741 -2.81320 -0.93424 -3.07647 1.17810 1.17248 -0.96975 -2.99837 -3.04536 1.09560 -0.93302 0.43290 -2.71018 2.58019 -0.56289 -1.67864 1.46147 0.00286 3.13901 -3.13728 -0.00113 -3.13415 0.01339 0.00598 -3.12966 -3.08547 0.07985 0.06146 -3.05641 -0.00456 3.13814 3.13179 -0.00870 -0.00521 -3.13972 3.13040 -0.00411 0.00539 -3.13947 -3.13735 0.00097 -0.00055 -3.13888 3.13395 -0.00438 3.05802 -1.14313 0.97355 1.04954 3.13158 -1.03493 -1.11858 0.96346 3.08014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.005577 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079094e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 15 15 15 16 16 16 10 15 9 10 5 9 10 17 6 18 19 7 20 21 8 11 9 12 13 22 14 23 14 24 25 16 26 27 28 29 30 1.3909 1.4979 1.2635 1.2517 1.5484 1.549 1.5247 1.1095 1.5412 1.1054 1.1054 1.5215 1.1057 1.1111 1.4273 1.4158 1.4958 1.4223 1.4114 1.0967 1.4058 1.0951 1.4177 1.0959 1.0951 1.5311 1.1014 1.1038 1.1059 1.1029 1.1039 -DE/DX = 0.0|-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 = -0.0001|-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 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 A55 10 5 5 5 9 9 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 9 2 2 4 1 1 3 7 7 13 8 8 14 11 11 14 12 12 13 1 1 1 16 16 26 15 15 15 28 28 29 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 15 9 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 11 11 9 12 12 4 8 8 3 4 4 13 22 22 14 23 23 14 24 24 13 25 25 16 26 27 26 27 27 28 29 30 29 30 30 116.4817 111.1911 111.778 109.5362 109.9955 106.1551 107.9761 110.194 109.0032 109.5752 110.7806 110.0644 107.1631 112.2904 110.2716 109.0203 109.7587 109.1042 106.201 120.6869 120.7289 118.5842 121.6872 120.1512 118.161 121.1734 122.0514 116.7608 124.1324 110.6607 125.2068 121.0365 119.2194 119.7433 120.5655 117.9155 121.519 120.1824 119.8376 119.9787 119.4788 120.3275 120.1934 110.7682 103.4496 108.3111 112.2523 111.4863 110.2251 109.6587 110.7836 110.9846 108.143 108.1625 109.0251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 15 15 10 10 10 9 9 9 10 10 10 17 17 17 5 5 10 10 17 17 5 5 9 9 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 11 11 6 6 8 8 7 7 12 12 7 7 9 9 7 7 22 22 8 8 23 23 11 11 24 24 1 1 1 26 26 26 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 4 16 26 27 6 18 19 6 18 19 6 18 19 2 8 2 8 2 8 1 3 1 3 1 3 7 20 21 7 20 21 7 20 21 8 11 8 11 8 11 9 12 9 12 13 22 13 22 2 4 2 4 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 28 29 30 28 29 30 28 29 -3.7456 176.32 87.3706 -152.1577 -35.1855 58.0474 -63.7212 179.2967 -178.5974 59.634 -57.3481 -58.9669 179.2646 62.2824 147.7218 -33.63 23.3529 -157.9989 -93.2195 85.4287 139.2071 -40.7265 -96.7639 83.3025 18.6621 -161.2714 -53.549 -176.2936 67.4793 67.1592 -55.5854 -171.8125 -174.506 62.7494 -53.4777 24.8499 -155.2403 147.8834 -32.2068 -96.1301 83.7797 0.1508 179.8406 -179.7609 -0.0712 -179.5655 0.7729 0.3462 -179.3153 -176.8382 4.5263 3.466 -175.1694 -0.256 179.809 179.4445 -0.4904 -0.2971 -179.8918 179.3626 -0.232 0.3086 -179.8808 -179.7588 0.0517 -0.0348 -179.8456 179.5593 -0.2515 175.2214 -65.4865 55.7795 60.1382 179.4304 -59.3036 -64.0894 55.2027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,11,12,6,5,7,8,4,9,10,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:30OO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s2s4s8;s1s3s4;s7;s8;s11;s12s13;s1;s15;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.375724 0.000000 2.268340 3.359929 0.000000 2.337650 2.394270 2.460911 0.000000 3.496030 3.617755 2.976090 1.534749 0.000000 4.714696 4.181254 4.447061 2.522585 1.530442 0.000000 5.245915 3.637167 4.919933 2.924711 2.517272 1.501943 0.000000 4.696830 2.369011 4.430960 2.564911 2.866954 2.530257 1.406826 0.000000 3.316958 1.210711 3.210642 1.533343 2.538443 2.971002 2.533886 1.486022 0.000000 1.372196 2.794971 1.205938 1.517189 2.486691 3.851447 4.339262 3.835054 2.518495 0.000000 6.643755 4.795971 6.261373 4.328022 3.789023 2.513149 1.404212 2.427844 3.808434 5.736935 0.000000 5.770651 2.805839 5.484676 3.849286 4.253987 3.817484 2.434188 1.406740 2.478797 4.971185 2.796733 0.000000 7.428608 5.016520 7.035585 5.181841 4.913189 3.798744 2.427768 2.799206 4.284356 6.539243 1.395769 2.415791 0.000000 7.058425 4.198853 6.707363 4.994152 5.104973 4.313549 2.811726 2.430373 3.769656 6.222002 2.426579 1.393671 1.400540 0.000000 1.464515 4.415093 2.738941 3.725516 4.761566 6.091090 6.644630 6.033628 4.594620 2.434680 8.047529 7.026039 8.802666 8.357581 0.000000 2.440276 5.604921 3.125610 4.410496 5.040456 6.448942 7.273342 6.903366 5.562061 3.106824 8.663074 8.037969 9.578303 9.305700 1.514053 0.000000 2.323346 2.896628 3.304923 1.127022 2.189165 2.780746 3.265641 3.012435 2.142080 2.160843 4.594483 4.240874 5.466684 5.326704 3.784303 4.502589 0.000000 3.965854 3.768907 2.741282 2.175453 1.112242 2.181652 2.853288 3.103748 2.825836 2.711365 4.002649 4.354302 5.026761 5.175492 5.054987 5.272854 3.110336 0.000000 3.497779 4.498164 3.155303 2.180134 1.107852 2.177147 3.471020 3.937893 3.498121 2.714079 4.648984 5.337159 5.871281 6.161894 4.631179 4.599327 2.533929 1.771259 0.000000 5.588528 5.159328 5.061995 3.481583 2.168010 1.110613 2.160521 3.390862 3.962252 4.649308 2.675470 4.553936 4.044846 4.816735 6.894224 7.072833 3.808136 2.475695 2.521433 0.000000 4.791630 4.620428 5.013623 2.850079 2.182189 1.112666 2.137969 3.091089 3.447891 4.217661 2.960065 4.325163 4.224036 4.781975 6.203561 6.552457 2.648363 3.101558 2.481263 1.767236 0.000000 7.259411 5.758826 6.861142 4.955511 4.147012 2.716554 2.164512 3.416090 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4.851525 6.324370 6.747574 2.600380 3.096728 2.468439 1.772769 0.000000 7.364112 5.830388 6.912523 4.991878 4.185881 2.751128 2.173324 3.438715 4.721118 6.425675 1.096736 3.915814 2.175031 3.444175 8.785667 9.421395 5.168191 4.412259 4.864646 2.495986 3.093655 0.000000 5.656944 2.481183 5.582043 4.198831 4.896136 4.725194 3.446812 2.163403 2.664144 5.060335 3.913728 1.095063 3.443790 2.187473 6.756017 8.049140 4.582367 4.923940 5.964123 5.524746 5.205784 5.010409 0.000000 8.555569 6.156431 8.167542 6.300953 5.940192 4.728064 3.449595 3.922635 5.417693 7.682994 2.175352 3.432582 1.095894 2.182589 9.933565 10.857570 6.526696 6.013732 6.850313 4.784007 5.111813 2.500759 4.355102 0.000000 7.895442 4.907445 7.658591 6.021854 6.224401 5.470773 3.949278 3.449879 4.677943 7.171372 3.444740 2.174920 2.184245 1.095108 9.120865 10.308437 6.321007 6.227168 7.291578 5.936776 5.925012 4.348169 2.531277 2.516100 0.000000 2.055304 4.546884 3.767979 4.409604 5.691312 6.879865 7.250406 6.456656 4.986980 3.270025 8.634289 7.278775 9.256936 8.654081 1.101411 2.198806 4.322395 6.047312 5.691092 7.800477 6.872392 9.346312 6.956296 10.346877 9.372580 0.000000 2.121543 4.124130 2.463400 4.018875 5.081647 6.463594 6.827078 6.036103 4.558899 2.567347 8.216695 6.881175 8.849028 8.259256 1.103785 2.191072 4.386742 5.116082 5.147462 7.265824 6.736304 8.928994 6.581402 9.941239 8.993777 1.808872 0.000000 3.446639 6.408498 4.158790 5.599997 6.399342 7.802400 8.538216 8.020353 6.587934 4.215126 9.952506 9.054343 10.794241 10.391796 2.169508 1.105916 5.666617 6.601663 6.023733 8.492869 7.851318 10.493305 8.886466 11.875408 11.217928 2.539737 2.555227 0.000000 2.801219 5.693670 2.877310 4.393964 4.887740 6.339773 7.220711 6.902349 5.585780 3.071245 8.612448 8.073692 9.568250 9.332019 2.181586 1.102929 4.609269 5.038743 4.407803 6.915137 6.473053 9.058806 8.085195 10.622401 10.240594 3.111000 2.514634 1.788613 0.000000 2.727670 5.993256 4.023695 4.714347 5.468738 6.712558 7.580292 7.241233 5.913276 3.646705 8.969280 8.390483 9.910638 9.655233 2.184886 1.103941 4.505508 5.936810 4.973304 7.420377 6.560582 9.422816 8.376631 10.965822 10.550950 2.553647 3.108543 1.789652 1.796928 0.000000 1.4462506 0.2650299 0.2366021 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= 183 183 183 184 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6985 LenP2D= 23210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.40D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.201845845696 -728.306212808340 -0.104366962644 -728.394341135113 -0.088128326773 -727.897978606228 0.496362528885 -728.483131160074 -0.585152553846 -728.525490522586 -0.042359362512 -728.526792976524 -0.001302453938 -728.526834306883 -0.000041330358 -728.526840585854 -0.000006278972 -728.526842489656 -0.000001903801 -728.526751019895 0.000091469760 -728.526751137834 -0.000000117939 -728.526751133286 0.000000004548 -728.526751206270 -0.000000072984 -728.526751213565 -0.000000007295 -728.526751213818 -0.000000000253 -728.526751213815 0.000000000003 -728.526751213846 -0.000000000031 -728.526751214 18 7.258090720796e+02 -3.831521785652e+03 1.311589909730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14547727e-01 1.24305103e+00 -5.77720626e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004901656 -0.000102222 -0.019593658 -0.022992009 -0.075088794 -0.000383560 -0.012720381 -0.006328648 0.067737100 -0.000546233 0.008984036 -0.004142345 -0.001130617 0.007639811 0.006590804 -0.002846483 0.012677826 0.000144881 0.000260616 0.010651215 -0.000235222 -0.001882433 -0.004312299 0.001577077 0.017167796 0.063865683 -0.000856964 0.018673532 0.005193839 -0.057974750 0.000808925 0.002582758 0.000179892 -0.000323710 -0.012263288 -0.000448521 0.012342080 0.004045501 0.000277058 0.004425531 -0.009377868 -0.000098590 -0.002901104 -0.007144123 -0.006743229 -0.005587028 0.006349758 0.007528240 -0.000645401 -0.002343890 0.011030295 0.000552941 -0.000980338 -0.003583111 0.000604975 -0.000826159 -0.001199078 0.000887754 -0.002597266 -0.001446478 -0.002130183 -0.000734354 0.000581133 0.000582877 0.005358200 0.000530208 -0.001319297 0.000562455 -0.000117412 0.003638136 0.000787249 0.000366580 0.003160269 -0.003301912 0.000043195 -0.006029766 -0.001533995 0.004550691 -0.002861194 -0.000000698 0.000036703 -0.005504140 -0.002711677 -0.000573575 0.000838656 -0.001180621 0.001563931 0.000574234 0.002129821 -0.005341293 0.075088794 0.015282920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.539110364156 -728.539191828203 -0.000081464047 -728.539188842526 0.000002985677 -728.539192591035 -0.000003748509 -728.539314234501 -0.000121643466 -728.539314336470 -0.000000101969 -728.539314408154 -0.000000071684 -728.539314461590 -0.000000053436 -728.539314486325 -0.000000024735 -728.539314487523 -0.000000001198 -728.539314487523 0.000000000000 -728.539314487556 -0.000000000033 -728.539314488 12 7.249817967426e+02 -3.804470824778e+03 1.298621352708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.802281 -18.757479 -18.757330 -10.026729 -9.995398 -9.952279 -9.934756 -9.929529 -9.925002 -9.924430 -9.918119 -9.917998 -9.917240 -9.917071 -9.912843 -9.892389 -1.003828 -0.953717 -0.926982 -0.800170 -0.756721 -0.710811 -0.698777 -0.687934 -0.657429 -0.601280 -0.576413 -0.568004 -0.539708 -0.509168 -0.482790 -0.463366 -0.457550 -0.443622 -0.420779 -0.415698 -0.403586 -0.397681 -0.391734 -0.385768 -0.379379 -0.369257 -0.362252 -0.353480 -0.350859 -0.341128 -0.330417 -0.321369 -0.316336 -0.312068 -0.303557 -0.299751 -0.289057 -0.252797 -0.239376 -0.233612 -0.225561 -0.206524 -0.099366 -0.050127 -0.044441 -0.012041 0.057764 0.076115 0.089498 0.093308 0.095999 0.106004 0.115249 0.119863 0.126613 0.132420 0.145892 0.150673 0.151912 0.157221 0.161406 0.167922 0.171230 0.174121 0.186225 0.196038 0.200558 0.208170 0.212964 0.215015 0.225287 0.241212 0.246096 0.264626 0.267404 0.270058 0.272179 0.282041 0.291101 0.296605 0.303211 0.307834 0.317154 0.321224 0.333951 0.341061 0.347553 0.352622 0.360271 0.368853 0.373644 0.386087 0.391459 0.401218 0.411008 0.411621 0.422052 0.434747 0.439454 0.448750 0.459505 0.481534 0.485955 0.491570 0.507908 0.515745 0.534821 0.550568 0.566158 0.575796 0.578751 0.599489 0.612954 0.647715 0.688781 0.697746 0.715136 0.745228 0.759957 0.772516 0.791966 0.808570 0.825607 0.846105 0.864833 0.877977 0.880807 0.898400 0.920084 0.925863 0.947307 0.975157 0.985057 1.001839 1.010559 1.024168 1.041989 1.078181 1.080852 1.089134 1.113103 1.127521 1.141859 1.166180 1.186775 1.203984 1.222342 1.238038 1.259260 1.312257 1.395940 1.453949 1.506249 1.667738 1.691677 1.766490 22.286516 22.471744 22.489840 22.508264 22.565401 22.575642 22.601821 22.617230 22.658394 22.672551 22.692537 22.695584 22.774947 41.513442 41.537746 41.567706 29.115600 29.116971 29.116784 15.956234 15.954999 15.959637 15.954428 15.954463 15.952470 15.955857 15.954208 15.955476 15.954451 15.956463 15.957428 15.956888 2.482951 2.624620 2.816247 1.490880 1.449204 1.566693 1.629221 1.575570 1.589716 1.606436 1.489681 1.517520 1.441693 1.595831 1.501097 1.305981 1.196975 1.318900 1.412112 1.491309 1.323720 1.284261 1.457293 1.681623 1.530869 1.530207 1.537337 1.360604 1.391395 1.362653 1.404177 1.479265 1.203214 1.518547 1.411802 1.550187 1.957717 2.333586 1.369878 1.201654 2.403716 2.322198 1.759435 1.418544 2.335066 1.703855 2.223175 1.278135 1.328890 1.417923 1.306376 1.090573 1.220122 1.331430 1.184167 1.246374 1.387233 1.147276 1.364015 1.207585 1.270375 1.401781 1.344856 1.337199 1.535307 1.429847 1.363823 1.579847 1.236545 1.648634 1.463673 1.515450 1.361796 1.356215 1.616944 1.289931 1.552959 1.455091 1.541971 1.774290 1.550845 1.585472 1.527649 1.890312 1.867017 1.618989 1.850183 1.992960 1.713897 1.695191 1.821599 2.236644 2.267281 2.043819 1.984694 1.930015 1.871349 1.945449 2.057205 2.038671 2.386424 1.928978 1.977314 2.317971 1.972569 2.573747 1.903012 2.212132 2.376111 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13243 0.85924 0.95451 0.89580 1.03113 1.21180 1.16629 0.22057 0.43237 0.35270 1.13254 0.85913 0.97755 0.86567 1.31370 1.09197 0.95824 0.41918 0.23708 0.34802 1.13253 0.85915 0.97694 0.85150 1.26218 1.04418 1.07034 0.41590 0.38618 0.23382 1.17425 0.81394 0.72291 0.63968 0.85633 0.88188 0.92102 0.06540 0.05629 0.14787 1.17427 0.81424 0.72123 0.64826 0.87412 0.87887 0.91161 0.10992 0.16722 0.16677 1.17423 0.81416 0.72101 0.66694 0.87464 0.89035 0.91969 0.12369 0.16672 0.21648 1.17442 0.81381 0.75894 0.41387 0.92565 0.90652 0.73762 -0.13907 -0.18632 0.19534 1.17433 0.81378 0.74876 0.49803 0.89866 0.92065 0.79620 -0.04602 -0.15543 0.23841 1.17463 0.81364 0.78935 0.39843 0.92221 0.86497 0.66803 0.07245 0.06162 0.18520 1.17464 0.81382 0.80247 0.26464 0.87221 0.73351 0.82407 0.07228 0.15191 0.05588 1.17437 0.81403 0.75089 0.55615 0.91692 0.93542 0.76827 0.05050 0.19336 0.24970 1.17440 0.81399 0.75658 0.55818 0.92433 0.95415 0.72448 0.04658 0.17898 0.21748 1.17444 0.81411 0.75936 0.52886 0.94383 0.91664 0.73268 0.14772 -0.03120 0.23639 1.17440 0.81415 0.75411 0.53721 0.92794 0.92483 0.75685 0.04751 0.06109 0.24303 1.17444 0.81420 0.75141 0.60525 0.69405 0.89913 0.98047 0.03806 0.11766 0.18360 1.17423 0.81440 0.72786 0.67438 0.89380 0.88834 0.93590 0.16637 0.16041 0.23081 0.50480 0.22046 0.50952 0.23966 0.51338 0.26432 0.51247 0.25073 0.50914 0.26335 0.51565 0.24615 0.50994 0.20907 0.51549 0.25183 0.51508 0.24800 0.51591 0.25724 0.51014 0.25149 0.50703 0.27537 0.50857 0.24158 0.50885 0.26650 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256851 -0.203094 -0.232712 -0.279566 -0.466515 -0.567929 0.399220 0.112614 0.049474 0.234573 -0.409623 -0.349165 -0.222830 -0.241110 -0.258276 -0.666500 0.274747 0.250823 0.222296 0.236795 0.227507 0.238202 0.280991 0.232682 0.236920 0.226856 0.238372 0.217604 0.249843 0.224650 0.00000 5.92733272e-01 1.19346027e+00 -5.95604612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5066 3.0335 -1.5139 3.7099 -71.9684 -89.7189 -100.1634 0.7406 5.4773 0.1839 15.3152 -2.4354 -12.8798 0.7406 5.4773 0.1839 14.8782 -19.6980 -2.2128 25.7671 -28.2583 -15.2533 13.1876 -9.9752 2.9570 1.7375 -4204.8989 -837.1317 -268.6631 53.6986 31.8667 -18.2333 -40.9143 -24.8415 -47.9099 -899.9887 -955.9247 -185.5658 0.9198 -12.6204 1.0323 0 -728.5393145 8.736E-9 3.115E-5 11.3864718,-1.8106411,-9.5758307,0.5506233,4.0722639,0.1367429 C01 [X(C13H14O3)] 0.5927333 1.1934603 -0.5956046 @ -0.000017276 -0.000045485 -0.000008826 -0.000014362 -0.000025572 0.000005701 -0.000026029 -0.000005952 0.000024441 -0.000080437 -0.000117770 0.000033488 -0.000009232 0.000025883 0.000030859 -0.000000109 0.000006382 -0.000017308 -0.000008494 -0.000011790 -0.000000146 -0.000031743 -0.000040676 -0.000000894 0.000082659 0.000112423 -0.000003986 0.000117999 0.000061101 -0.000037527 -0.000000065 -0.000008293 -0.000010113 0.000034996 0.000013146 -0.000004869 -0.000023498 0.000000657 0.000000706 -0.000012371 0.000026207 0.000001292 0.000002655 0.000005447 0.000034534 -0.000005367 0.000074989 0.000023602 0.000007029 0.000015784 -0.000029477 0.000001437 -0.000006423 -0.000008506 0.000010840 -0.000005515 -0.000000636 -0.000000672 -0.000005215 0.000013881 0.000002011 -0.000004121 0.000009266 0.000000122 -0.000004612 -0.000001034 -0.000006919 0.000009526 0.000001969 -0.000011027 0.000006434 -0.000003505 -0.000002297 0.000014304 -0.000002347 -0.000001283 0.000004711 -0.000018858 0.000006805 0.000000444 -0.000008130 -0.000004689 -0.000021840 -0.000009956 -0.000003499 -0.000042327 -0.000028689 -0.000007185 -0.000031848 0.000015066 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,11,12,6,5,7,8,4,9,10,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:30OO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s2s4s8;s1s3s4;s7;s8;s11;s12s13;s1;s15;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000251472 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,6,5,7,8,4,9,10,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:30OO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s2s4s8;s1s3s4;s7;s8;s11;s12s13;s1;s15;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3075.inp" -scrdir="/scratch/" chk=000251472-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 000251472 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000325 0.000064 0.108252 0.031503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.407181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.3283931745 188 440 188 58 58 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 30 30 30 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,11,12,6,5,7,8,4,9,10,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:30OO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s2s4s8;s1s3s4;s7;s8;s11;s12s13;s1;s15;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268950 0.000000 2.335578 3.406464 0.000000 2.399157 2.453961 2.468221 0.000000 3.647316 3.677618 2.973535 1.548441 0.000000 4.836373 4.252062 4.460668 2.533881 1.541193 0.000000 5.310056 3.704423 4.963140 2.949624 2.543450 1.521508 0.000000 4.694403 2.416558 4.477103 2.592954 2.897937 2.562981 1.427326 0.000000 3.276691 1.263481 3.244065 1.548999 2.555604 2.989759 2.552977 1.495816 0.000000 1.390885 2.792825 1.251667 1.524747 2.544489 3.897966 4.386385 3.861929 2.517834 0.000000 6.715061 4.860339 6.317567 4.364643 3.830519 2.553619 1.415812 2.444486 3.832140 5.796533 0.000000 5.733889 2.844318 5.551227 3.891900 4.299911 3.867659 2.469697 1.422265 2.503678 5.002749 2.819132 0.000000 7.470655 5.083041 7.113067 5.234593 4.969999 3.855942 2.461118 2.826760 4.321829 6.604464 1.411393 2.438828 0.000000 7.050819 4.249774 6.787345 5.047533 5.163316 4.375675 2.854176 2.456143 3.805260 6.273140 2.452358 1.405805 1.417748 0.000000 1.497902 4.280976 2.778965 3.793956 4.913740 6.228784 6.716255 6.027962 4.555697 2.456890 8.125540 6.972887 8.841161 8.334542 0.000000 2.492911 5.597483 3.346937 4.560837 5.344745 6.721033 7.491710 7.039973 5.643277 3.243012 8.903133 8.135548 9.783499 9.444324 1.531143 0.000000 2.400997 2.956793 3.302426 1.109540 2.185816 2.763326 3.258064 3.016598 2.141701 2.144799 4.600790 4.262414 5.490545 5.355110 3.895393 4.599649 0.000000 4.096137 3.790902 2.747500 2.175813 1.105364 2.192245 2.867568 3.108549 2.816755 2.778845 4.033894 4.373875 5.068859 5.212562 5.177153 5.623792 3.093039 0.000000 3.703980 4.551854 3.130109 2.183203 1.105352 2.183113 3.493921 3.965872 3.510357 2.769640 4.691843 5.380321 5.928301 6.218947 4.852504 4.963712 2.531458 1.778970 0.000000 5.745236 5.225065 5.089107 3.498850 2.186030 1.105712 2.162188 3.411332 3.978475 4.719665 2.697909 4.590281 4.083863 4.862998 7.071115 7.423263 3.793956 2.509624 2.544363 0.000000 4.880523 4.673585 4.987784 2.826481 2.173937 1.111105 2.157809 3.116898 3.445369 4.214837 3.018507 4.373695 4.297011 4.851525 6.324370 6.747575 2.600380 3.096728 2.468440 1.772768 0.000000 7.364113 5.830388 6.912523 4.991879 4.185881 2.751128 2.173324 3.438715 4.721119 6.425674 1.096736 3.915814 2.175030 3.444175 8.785667 9.421396 5.168191 4.412259 4.864646 2.495987 3.093655 0.000000 5.656944 2.481183 5.582043 4.198831 4.896136 4.725194 3.446812 2.163403 2.664144 5.060335 3.913728 1.095063 3.443790 2.187472 6.756017 8.049141 4.582368 4.923940 5.964123 5.524746 5.205785 5.010409 0.000000 8.555569 6.156431 8.167541 6.300953 5.940192 4.728064 3.449595 3.922636 5.417694 7.682993 2.175351 3.432581 1.095895 2.182590 9.933564 10.857570 6.526697 6.013732 6.850313 4.784007 5.111813 2.500759 4.355103 0.000000 7.895442 4.907445 7.658591 6.021854 6.224401 5.470774 3.949278 3.449879 4.677943 7.171372 3.444740 2.174920 2.184246 1.095109 9.120865 10.308437 6.321008 6.227168 7.291578 5.936777 5.925012 4.348169 2.531277 2.516100 0.000000 2.055304 4.546883 3.767979 4.409603 5.691313 6.879864 7.250405 6.456656 4.986980 3.270026 8.634289 7.278775 9.256935 8.654081 1.101412 2.198807 4.322395 6.047312 5.691092 7.800477 6.872393 9.346312 6.956296 10.346876 9.372580 0.000000 2.121543 4.124130 2.463401 4.018875 5.081648 6.463594 6.827078 6.036103 4.558899 2.567347 8.216696 6.881176 8.849027 8.259256 1.103785 2.191072 4.386742 5.116082 5.147462 7.265824 6.736304 8.928994 6.581402 9.941239 8.993777 1.808872 0.000000 3.446639 6.408498 4.158791 5.599997 6.399342 7.802399 8.538216 8.020352 6.587934 4.215126 9.952506 9.054343 10.794241 10.391795 2.169509 1.105915 5.666617 6.601663 6.023733 8.492869 7.851318 10.493306 8.886466 11.875408 11.217928 2.539738 2.555228 0.000000 2.801219 5.693670 2.877310 4.393964 4.887740 6.339773 7.220711 6.902349 5.585781 3.071245 8.612449 8.073692 9.568250 9.332019 2.181586 1.102929 4.609269 5.038743 4.407803 6.915137 6.473053 9.058806 8.085196 10.622402 10.240594 3.111001 2.514635 1.788613 0.000000 2.727670 5.993256 4.023695 4.714346 5.468737 6.712557 7.580292 7.241232 5.913276 3.646705 8.969280 8.390483 9.910638 9.655233 2.184886 1.103941 4.505508 5.936810 4.973304 7.420376 6.560582 9.422816 8.376631 10.965821 10.550950 2.553648 3.108543 1.789652 1.796927 0.000000 C13H14O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,13,14,11,12,6,5,7,8,4,9,10,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.1,15.1/rA:30OO1O1CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s2s4s8;s1s3s4;s7;s8;s11;s12s13;s1;s15;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4462507 0.2650299 0.2366021 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= 7750 NPrTT= 39718 LenC2= 6985 LenP2D= 23210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.40D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 184 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.214782846633 -728.307786358693 -0.093003512061 -728.370853472476 -0.063067113782 -727.947731256206 0.423122216270 -728.510597534838 -0.562866278632 -728.537021281404 -0.026423746566 -728.539205014969 -0.002183733566 -728.539304465744 -0.000099450775 -728.539318259053 -0.000013793309 -728.539321823135 -0.000003564082 -728.539252494346 0.000069328789 -728.539252619055 -0.000000124709 -728.539252689611 -0.000000070556 -728.539252768523 -0.000000078912 -728.539252788371 -0.000000019847 -728.539252788906 -0.000000000536 -728.539252789021 -0.000000000115 -728.539252789023 -0.000000000002 -728.539252789017 0.000000000006 -728.539252789 19 7.249820495576e+02 -3.804471181114e+03 1.298621485593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208734. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 3.52D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.12D+02 3.53D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 3.10D-01 6.75D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 8.61D-05 8.03D-04. 58 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.04D-08 1.98D-05. 5 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 4.39D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.07D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.192 4.066 142.468 2.000 -2.466 89.218 333.373 29.102 290.346 1.111 -6.971 172.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.500S Fri Feb 9 06:45:30 2018 -18.80228 -18.75749 -18.75733 -10.02674 -9.99540 -9.95227 -9.93475 -9.92952 -9.92500 -9.92443 -9.91811 -9.91799 -9.91724 -9.91707 -9.91284 -9.89238 -1.00383 -0.95371 -0.92699 -0.80017 -0.75672 -0.71081 -0.69878 -0.68793 -0.65743 -0.60128 -0.57641 -0.56800 -0.53971 -0.50917 -0.48279 -0.46337 -0.45755 -0.44362 -0.42077 -0.41570 -0.40359 -0.39768 -0.39173 -0.38577 -0.37938 -0.36926 -0.36225 -0.35348 -0.35086 -0.34113 -0.33042 -0.32137 -0.31633 -0.31207 -0.30356 -0.29975 -0.28906 -0.25280 -0.23938 -0.23361 -0.22557 -0.20652 -0.09936 -0.05012 -0.04445 -0.01204 0.05776 0.07612 0.08951 0.09331 0.09600 0.10600 0.11525 0.11986 0.12662 0.13242 0.14589 0.15067 0.15191 0.15723 0.16141 0.16793 0.17123 0.17412 0.18623 0.19604 0.20055 0.20816 0.21297 0.21502 0.22529 0.24123 0.24609 0.26464 0.26741 0.27006 0.27218 0.28205 0.29111 0.29660 0.30323 0.30783 0.31714 0.32121 0.33396 0.34108 0.34756 0.35263 0.36031 0.36885 0.37364 0.38608 0.39147 0.40122 0.41102 0.41163 0.42204 0.43474 0.43947 0.44876 0.45950 0.48154 0.48595 0.49159 0.50791 0.51574 0.53484 0.55057 0.56615 0.57578 0.57875 0.59951 0.61296 0.64773 0.68879 0.69775 0.71512 0.74522 0.75994 0.77253 0.79198 0.80858 0.82562 0.84612 0.86485 0.87798 0.88082 0.89840 0.92008 0.92587 0.94732 0.97516 0.98505 1.00184 1.01056 1.02418 1.04198 1.07818 1.08086 1.08914 1.11310 1.12753 1.14187 1.16620 1.18678 1.20398 1.22234 1.23804 1.25926 1.31226 1.39594 1.45396 1.50625 1.66774 1.69169 1.76649 22.28652 22.47174 22.48986 22.50827 22.56540 22.57564 22.60183 22.61725 22.65840 22.67256 22.69254 22.69559 22.77495 41.51344 41.53774 41.56770 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256848 -0.203097 -0.232700 -0.279243 -0.466584 -0.568088 0.399470 0.112572 0.049390 0.234378 -0.409651 -0.349128 -0.222821 -0.241117 -0.258157 -0.666460 0.274659 0.250823 0.222280 0.236821 0.227532 0.238207 0.280964 0.232680 0.236920 0.226833 0.238335 0.217591 0.249813 0.224625 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 C C C C C C C C C C C C C -0.256848 -0.203097 -0.232700 -0.004584 0.006519 -0.103735 0.399470 0.112572 0.049390 0.234378 -0.171444 -0.068164 0.009860 -0.004197 0.207011 0.025570 0.00000 5.95621872e-01 1.08020555e+00 -7.80313596e-01 2.08192381e+02 4.06578624e+00 1.42467681e+02 1.99983196e+00 -2.46579898e+00 8.92178269e+01 -17.7586 -12.3112 -0.8516 -0.0004 0.0003 0.0003 16.2922 33.7916 46.0233 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 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 14.5590 33.6608 45.7375 83.4376 110.1492 145.5089 151.0350 186.8094 217.9743 240.7384 272.0414 300.0203 315.4646 392.9867 420.7627 425.6454 453.5293 482.9338 506.4318 557.5938 563.4881 644.2776 665.2507 694.2942 729.2633 759.8635 777.7591 798.3824 809.8781 835.2561 860.8003 892.4640 904.3658 966.2484 978.8369 1006.2455 1008.4227 1020.3498 1031.4056 1055.3107 1088.9002 1095.9214 1108.0385 1117.3540 1157.7639 1164.0920 1173.5907 1206.4222 1209.9326 1232.0966 1265.1924 1276.6860 1284.6307 1294.8997 1333.5388 1354.3628 1361.4692 1387.4002 1389.0697 1439.8983 1452.6569 1456.2928 1463.0367 1473.0046 1478.0853 1485.0177 1570.5614 1585.5081 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1.5344 1.7364 1.4251 1.7234 1.4766 1.5359 1.3277 1.7390 1.3363 1.2186 0.8683 1.7568 1.1793 2.2794 1.3662 1.0762 1.5429 1.5138 1.7052 1.4321 1.6970 7.8127 1.4029 2.9155 1.4726 1.3663 1.3168 1.4847 2.4898 1.3662 12.8106 10.8865 10.7134 15.0536 5.4909 5.6901 5.4611 5.6656 5.7438 5.9263 6.1332 6.1592 6.2153 6.3501 6.2422 6.3216 6.4006 6.5028 0.8861 2.6405 1.4876 0.2740 1.3487 1.3800 0.9852 2.9214 2.1035 1.5213 1.5109 7.6529 13.2109 1.8217 6.1037 1.7155 1.8275 6.5716 0.6260 4.0137 21.7380 5.9391 2.3230 2.0320 11.2376 36.4561 33.0816 4.8224 8.0427 3.6952 2.1652 5.9571 75.5854 5.3433 2.4146 5.0933 69.5671 5.0784 1.2575 23.7322 9.0405 45.3920 43.7701 193.6230 23.9084 14.5251 7.3101 0.8903 54.5096 61.4696 4.0426 0.8502 171.5331 38.4493 12.3763 1.2306 29.3597 4.2867 22.1648 20.5540 18.6165 10.4794 14.2913 8.6823 10.9928 12.7394 97.9640 88.0082 36.8864 147.6954 21.0289 2.9090 21.8284 21.3667 26.5015 28.7064 23.1895 36.5525 2.9563 31.0360 5.2490 12.6828 10.2021 28.9043 8 8 8 6 6 6 6 6 6 6 6 6 6 6 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