Gaussian 09 GINC-KIMIK2026 CBGUSER 000229382 EM64L-G09RevD.01 5-Jan-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 176.12719999999996 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18893.inp" -scrdir="/scratch/" chk=000229382.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 000229382 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 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 12 14 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 35 36 37 38 1.4685 1.3659 1.2071 1.5347 1.5347 1.1072 1.1072 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1074 1.1074 1.5345 1.1071 1.1071 1.5327 1.1078 1.1078 1.5352 1.1069 1.1069 1.524 1.109 1.109 1.5271 1.1076 1.1076 1.1029 1.1028 1.0959 1.0957 1.0959 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 1 10 10 33 11 11 11 35 35 36 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 35 36 37 36 37 37 2 38 38 117.853 111.4152 109.9008 109.9003 109.845 109.8448 105.7811 111.3855 109.831 109.8314 109.9291 109.9292 105.7827 111.4341 109.8961 109.8968 109.8423 109.8423 105.774 111.3565 109.8587 109.858 109.9258 109.9254 105.7655 111.4303 109.8733 109.8729 109.8616 109.862 105.7863 111.1737 109.786 109.7863 110.0352 110.0339 105.8903 111.4926 109.9677 109.9676 109.7744 109.7739 105.7023 110.8057 110.6628 110.6639 109.6999 109.6989 105.1608 111.7144 109.8604 109.8597 109.7029 109.703 105.8308 103.5619 107.7607 107.751 113.7501 113.7499 109.7538 111.6144 111.188 111.6143 107.4152 107.3638 107.4153 122.6922 107.2849 130.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 12 12 38 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 33 34 2 38 1 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 179.9162 59.0991 -59.2715 -0.0034 179.9974 -179.9989 -179.9926 57.9774 -57.9622 -58.0012 179.9688 64.0292 58.0166 -64.0134 -179.953 179.9975 -58.005 57.9995 57.9737 179.9713 -64.0242 -57.9797 64.0178 -179.9776 179.9983 57.9729 -57.9772 -58.0284 179.9462 63.996 58.0245 -64.0009 -179.951 179.9905 57.9868 -58.0055 57.962 -64.0418 179.9659 -57.98 -179.9837 64.024 -179.9994 58.0087 -58.0091 -58.0128 179.9953 63.9775 58.0151 -63.9767 -179.9945 179.9965 57.9962 -58.004 -57.9931 -179.9933 64.0064 57.9862 -64.014 179.9857 -179.9818 58.1005 -58.0647 -58.1349 179.9474 63.7822 58.1718 -63.7459 -179.911 -179.9864 -58.0018 58.0293 -57.8746 64.11 -179.8589 57.9023 179.8869 -64.082 179.9778 -63.3449 63.3122 -57.5424 59.1349 -174.208 57.4974 174.1747 -59.1682 -60.0658 -179.9904 60.085 177.859 57.9345 -61.9901 62.0086 -57.916 -177.8405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 6842 LenP2D= 21767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.22D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00307 0.00307 0.00307 0.00308 0.00308 0.00310 0.00333 0.00407 0.00448 0.00785 0.02143 0.03408 0.03410 0.03412 0.03416 0.03420 0.03430 0.03481 0.03488 0.03646 0.03682 0.04717 0.04768 0.04770 0.04771 0.04772 0.04776 0.04803 0.04816 0.04854 0.05311 0.05480 0.05546 0.05637 0.07956 0.08337 0.08398 0.08403 0.08418 0.08424 0.08433 0.08434 0.08435 0.10699 0.12093 0.12200 0.12250 0.12260 0.12272 0.12276 0.12282 0.12283 0.12283 0.13516 0.14309 0.16000 0.16002 0.16047 0.21393 0.21901 0.21902 0.21908 0.21909 0.21909 0.21909 0.21911 0.21924 0.23646 0.23943 0.24908 0.28869 0.28951 0.28995 0.28997 0.29006 0.29011 0.29022 0.29658 0.29890 0.31127 0.32703 0.32724 0.32829 0.32836 0.32855 0.32856 0.32877 0.32881 0.32896 0.32899 0.32904 0.32905 0.32907 0.32910 0.32911 0.32924 0.32927 0.33218 0.33369 0.33515 0.34130 0.34137 0.34303 0.34807 0.36926 0.49844 0.89338 RFO step: Lambda=-2.52910547D-06. 1 2 3 0.00107614 0.00000109 0.00000000 0.00000101 0.00000027 0.00000027 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 R33 R34 R35 R36 R37 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.83251 2.61871 2.35657 2.92025 2.92018 2.09808 2.09811 2.91980 2.09797 2.09802 2.92045 2.09813 2.09817 2.92049 2.09745 2.09748 2.92033 2.09831 2.09827 2.92258 2.09741 2.09747 2.92143 2.09832 2.09830 2.88774 2.09201 2.09206 2.91771 2.09633 2.09640 2.08979 2.08979 2.09119 2.08956 2.09122 2.09192 2.02838 1.97725 1.90721 1.90743 1.90686 1.90695 1.85410 1.97663 1.90666 1.90658 1.90781 1.90785 1.85431 1.97824 1.90719 1.90722 1.90659 1.90667 1.85381 1.97511 1.90763 1.90771 1.90703 1.90738 1.85514 1.97803 1.90708 1.90703 1.90690 1.90684 1.85386 1.96591 1.90536 1.90512 1.91400 1.91422 1.85594 1.97829 1.90828 1.90819 1.90579 1.90552 1.85362 1.95006 1.91779 1.91767 1.90513 1.90547 1.86572 1.97170 1.90484 1.90457 1.91236 1.91249 1.85416 1.87019 1.89041 1.89015 1.96099 1.96117 1.88857 1.93654 1.94738 1.93661 1.88150 1.87755 1.88147 2.19364 1.89220 2.19734 3.13799 1.01863 -1.02576 -0.00045 3.14116 -3.14157 3.14117 1.01035 -1.01121 -1.01160 3.14077 1.11921 1.01047 -1.12034 3.14128 3.14086 -1.01159 1.01001 1.01024 3.14098 -1.12060 -1.01137 1.11937 3.14097 3.13918 1.00971 -1.01401 -1.01382 3.13989 1.11617 1.00908 -1.12040 3.13907 -3.14132 1.01096 -1.01053 1.01079 -1.12011 3.14159 -1.01016 -3.14107 1.12063 3.13994 1.00939 -1.01257 -1.01343 3.13920 1.11724 1.00977 -1.12079 3.14044 -3.14049 1.01216 -1.01037 -1.00949 -3.14002 1.12063 1.01180 -1.11874 -3.14127 3.13784 1.02047 -1.02763 -1.01968 -3.13704 1.09804 1.01232 -1.10504 3.13004 -3.14095 -1.00896 1.01028 -1.00903 1.12296 -3.14098 1.01063 -3.14057 -1.12133 3.13933 -1.06956 1.06523 -1.01918 1.05512 -3.09327 1.01456 3.08886 -1.05954 -1.04138 -3.13983 1.04491 3.11404 1.01559 -1.08286 1.08613 -1.01232 -3.11077 0.00060 -0.00060 0.00057 0.00004 0.00004 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00020 -0.00003 -0.00003 0.00003 -0.00003 -0.00003 -0.00010 -0.00005 -0.00005 0.00007 -0.00003 -0.00003 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00022 0.00011 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00008 -0.00008 0.00006 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00026 0.00001 -0.00027 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00073 -0.00054 0.00057 0.00003 0.00000 -0.00005 -0.00005 0.00004 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 0.00010 -0.00006 -0.00006 0.00000 -0.00004 -0.00004 0.00043 -0.00007 -0.00007 0.00001 -0.00004 -0.00004 -0.00019 -0.00013 -0.00013 0.00011 -0.00005 -0.00005 -0.00008 -0.00008 -0.00011 -0.00013 -0.00011 -0.00026 -0.00106 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00006 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00005 0.00002 0.00002 0.00004 0.00004 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0.00062 0.00025 -0.00003 0.00011 -0.00002 -0.00005 0.00003 -0.00005 0.00182 -0.00026 -0.00156 -0.00073 -0.00103 -0.00048 0.00007 0.00006 -0.00001 -0.00005 -0.00007 -0.00002 0.00000 -0.00002 0.00003 -0.00009 -0.00011 -0.00006 0.00009 0.00015 0.00002 0.00004 0.00010 -0.00003 0.00012 0.00017 0.00005 -0.00012 -0.00015 -0.00010 -0.00011 -0.00014 -0.00009 -0.00016 -0.00018 -0.00014 0.00009 0.00005 0.00015 0.00004 0.00000 0.00009 0.00016 0.00012 0.00021 -0.00032 -0.00005 -0.00053 -0.00033 -0.00006 -0.00054 -0.00031 -0.00005 -0.00053 0.00021 0.00016 0.00026 0.00028 0.00022 0.00033 0.00013 0.00008 0.00018 -0.00060 -0.00072 -0.00052 -0.00059 -0.00071 -0.00050 -0.00065 -0.00078 -0.00057 0.00012 0.00015 0.00009 0.00018 0.00021 0.00015 0.00007 0.00009 0.00004 -0.00046 -0.00107 0.00020 -0.00076 -0.00137 -0.00009 -0.00015 -0.00076 0.00052 0.00023 0.00024 0.00023 0.00019 0.00019 0.00019 0.00028 0.00029 0.00028 0.00230 -0.00161 0.00116 0.00006 0.00007 -0.00008 -0.00007 0.00001 -0.00007 -0.00006 0.00010 -0.00008 -0.00007 0.00017 -0.00007 -0.00007 0.00007 -0.00009 -0.00009 0.00089 -0.00011 -0.00010 0.00009 -0.00010 -0.00010 -0.00059 -0.00023 -0.00024 0.00032 -0.00009 -0.00010 -0.00026 -0.00025 -0.00020 -0.00023 -0.00021 -0.00080 -0.00037 0.00008 0.00000 -0.00002 0.00002 0.00002 -0.00012 0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00009 0.00014 -0.00001 -0.00001 -0.00001 0.00001 -0.00015 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00011 0.00002 0.00003 -0.00001 -0.00001 -0.00014 0.00001 0.00013 0.00013 -0.00027 -0.00022 0.00024 0.00012 0.00001 0.00000 -0.00004 -0.00004 -0.00007 -0.00093 -0.00049 -0.00049 0.00072 0.00069 0.00059 -0.00008 0.00005 0.00005 -0.00003 -0.00003 0.00005 0.00004 -0.00101 -0.00105 0.00096 0.00092 -0.00002 -0.00019 0.00007 -0.00017 0.00014 0.00002 0.00014 0.00081 0.00123 -0.00204 -0.00090 -0.00151 -0.00037 0.00009 0.00008 -0.00001 -0.00008 -0.00014 -0.00003 0.00000 -0.00006 0.00005 -0.00015 -0.00021 -0.00010 0.00008 0.00016 -0.00002 0.00000 0.00009 -0.00010 0.00012 0.00021 0.00002 -0.00025 -0.00027 -0.00024 -0.00021 -0.00022 -0.00019 -0.00031 -0.00033 -0.00030 0.00014 0.00007 0.00022 0.00005 -0.00002 0.00013 0.00023 0.00016 0.00031 -0.00044 -0.00020 -0.00063 -0.00044 -0.00019 -0.00062 -0.00046 -0.00022 -0.00065 0.00029 0.00025 0.00033 0.00038 0.00033 0.00041 0.00019 0.00015 0.00023 -0.00088 -0.00083 -0.00097 -0.00091 -0.00086 -0.00099 -0.00090 -0.00085 -0.00099 0.00017 0.00011 0.00022 0.00024 0.00018 0.00029 0.00011 0.00005 0.00016 -0.00061 -0.00126 0.00012 -0.00135 -0.00200 -0.00062 0.00015 -0.00050 0.00087 0.00044 0.00034 0.00023 0.00045 0.00036 0.00025 0.00042 0.00033 0.00022 2.83481 2.61709 2.35772 2.92031 2.92025 2.09800 2.09804 2.91982 2.09791 2.09796 2.92055 2.09805 2.09809 2.92066 2.09738 2.09742 2.92039 2.09823 2.09818 2.92347 2.09730 2.09737 2.92151 2.09823 2.09820 2.88715 2.09177 2.09182 2.91803 2.09624 2.09630 2.08953 2.08955 2.09098 2.08933 2.09101 2.09112 2.02801 1.97734 1.90721 1.90741 1.90688 1.90697 1.85398 1.97671 1.90665 1.90659 1.90782 1.90784 1.85422 1.97838 1.90719 1.90721 1.90659 1.90667 1.85366 1.97512 1.90762 1.90772 1.90704 1.90738 1.85512 1.97814 1.90709 1.90705 1.90688 1.90683 1.85372 1.96592 1.90549 1.90525 1.91374 1.91400 1.85617 1.97841 1.90829 1.90820 1.90576 1.90548 1.85355 1.94913 1.91729 1.91719 1.90585 1.90616 1.86631 1.97162 1.90488 1.90462 1.91233 1.91246 1.85421 1.87022 1.88941 1.88911 1.96195 1.96209 1.88854 1.93635 1.94745 1.93644 1.88164 1.87757 1.88161 2.19445 1.89343 2.19530 3.13709 1.01712 -1.02613 -0.00036 3.14124 -3.14159 3.14108 1.01021 -1.01123 -1.01160 3.14071 1.11927 1.01032 -1.12055 3.14119 3.14093 -1.01143 1.00998 1.01025 3.14107 -1.12070 -1.01125 1.11958 3.14099 3.13894 1.00944 -1.01425 -1.01403 3.13966 1.11597 1.00877 -1.12072 3.13877 -3.14118 1.01103 -1.01031 1.01085 -1.12012 -3.14147 -1.00994 -3.14091 1.12094 3.13950 1.00919 -1.01320 -1.01387 3.13900 1.11662 1.00931 -1.12101 3.13979 -3.14020 1.01241 -1.01004 -1.00911 -3.13969 1.12105 1.01199 -1.11859 -3.14104 3.13695 1.01964 -1.02860 -1.02058 -3.13790 1.09705 1.01142 -1.10590 3.12905 -3.14078 -1.00885 1.01050 -1.00879 1.12314 -3.14069 1.01074 -3.14052 -1.12117 3.13872 -1.07081 1.06535 -1.02053 1.05312 -3.09390 1.01470 3.08836 -1.05866 -1.04095 -3.13949 1.04513 3.11449 1.01595 -1.08261 1.08655 -1.01199 -3.11055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000602 0.000084 0.006739 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.578634e-06 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 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 12 14 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 35 36 37 38 1.4989 1.3858 1.247 1.5453 1.5453 1.1103 1.1103 1.5451 1.1102 1.1102 1.5454 1.1103 1.1103 1.5455 1.1099 1.1099 1.5454 1.1104 1.1104 1.5466 1.1099 1.1099 1.546 1.1104 1.1104 1.5281 1.107 1.1071 1.544 1.1093 1.1094 1.1059 1.1059 1.1066 1.1057 1.1066 1.107 -DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 1 10 10 33 11 11 11 35 35 36 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 35 36 37 36 37 37 2 38 38 116.2178 113.2883 109.2749 109.2875 109.2552 109.2603 106.2319 113.2526 109.2437 109.2392 109.3094 109.3117 106.2444 113.3446 109.2742 109.2756 109.2398 109.2439 106.2153 113.1653 109.299 109.3036 109.2646 109.2851 106.292 113.333 109.2674 109.2646 109.2571 109.2538 106.2183 112.6386 109.1692 109.1552 109.6643 109.677 106.3373 113.3477 109.3364 109.3313 109.194 109.1782 106.2046 111.7305 109.881 109.8745 109.1558 109.1755 106.898 112.9704 109.1391 109.1237 109.5701 109.5776 106.2355 107.1537 108.3125 108.2978 112.3562 112.3668 108.2069 110.9556 111.5764 110.9595 107.8022 107.5757 107.8003 125.6866 108.4148 125.8986 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 14 12 12 38 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 33 34 2 38 1 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 179.7935 58.363 -58.7717 -0.0259 179.975 -179.9989 179.9756 57.8888 -57.9379 -57.9602 179.953 64.1262 57.8958 -64.191 179.9822 179.9578 -57.96 57.8692 57.8827 179.9649 -64.2059 -57.9472 64.1351 179.9642 179.862 57.8521 -58.0984 -58.0878 179.9022 63.9517 57.816 -64.1939 179.8555 -179.9844 57.9239 -57.899 57.9142 -64.1775 -180.0004 -57.8782 -179.9699 64.2072 179.9055 57.8335 -58.0163 -58.0653 179.8627 64.0129 57.8556 -64.2164 179.9338 -179.9368 57.9923 -57.89 -57.8393 -179.9102 64.2075 57.9718 -64.099 -179.9814 179.7847 58.4688 -58.8788 -58.4233 -179.7392 62.9131 58.0016 -63.3143 179.3381 -179.963 -57.8093 57.8847 -57.8129 64.3408 -179.9652 57.9048 -179.9415 -64.2474 179.8702 -61.281 61.0334 -58.3947 60.4541 -177.2316 58.1299 176.9787 -60.707 -59.667 -179.8991 59.8687 178.4213 58.1892 -62.0431 62.2304 -58.0017 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 0 0 0 0 0 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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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85932 0.95498 0.85751 1.00440 1.19241 1.24178 0.12827 0.38266 0.45840 1.13248 0.85923 0.97683 0.83565 1.30260 1.09570 1.00451 0.42742 0.20388 0.37037 1.17429 0.81420 0.72397 0.61182 0.86721 0.87948 0.91479 0.05072 0.14110 0.21707 1.17429 0.81420 0.72372 0.61279 0.86692 0.87944 0.91521 0.04970 0.14066 0.21631 1.17429 0.81420 0.72396 0.61152 0.86727 0.87933 0.91465 0.04990 0.14149 0.21532 1.17429 0.81420 0.72418 0.61269 0.86509 0.87969 0.91672 0.04612 0.13825 0.21650 1.17429 0.81420 0.72431 0.61054 0.86746 0.87942 0.91462 0.04734 0.14079 0.20908 1.17428 0.81423 0.72275 0.61502 0.86435 0.88219 0.91796 0.05793 0.13736 0.20677 1.17430 0.81422 0.72532 0.60506 0.86612 0.87890 0.91462 0.04024 0.13735 0.20401 1.17426 0.81420 0.72465 0.61553 0.85879 0.88329 0.93088 0.05109 0.12964 0.20698 1.17429 0.81427 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-2178.1541 -71.7874 -9.6513 -8.6485 14.3411 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 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343420 0.000000 7.588984 9.231253 0.000000 6.366403 7.826162 1.545331 0.000000 8.928086 10.395176 1.545292 2.581511 0.000000 5.008391 6.714218 2.580815 1.545093 3.963835 0.000000 10.171311 11.777455 2.582433 3.965054 1.545437 5.163248 0.000000 3.833583 5.271000 3.962857 2.579625 5.161135 1.545459 6.508551 0.000000 11.499577 12.969861 3.965488 5.163837 2.582327 6.509852 1.545371 7.743461 0.000000 2.435774 4.285421 5.153801 3.957941 6.501868 2.572997 7.736231 1.546563 9.068022 0.000000 12.754226 14.337120 5.165407 6.511495 3.966149 7.746222 2.582975 9.075536 1.545952 10.319204 0.000000 1.498902 2.795179 6.471501 5.124628 7.706137 3.927875 9.037803 2.545004 10.288461 1.528128 11.611775 0.000000 14.069438 15.540523 6.506402 7.740041 5.158535 9.071038 3.961138 10.319661 2.576213 11.635796 1.543985 12.864660 0.000000 1.385760 1.247042 8.856151 7.558403 10.137957 6.281418 11.435219 4.982845 12.719159 3.724369 14.016056 2.449961 15.294789 0.000000 7.662607 9.418903 1.110255 2.180236 2.179946 2.809726 2.810736 4.250592 4.252959 5.270763 5.283359 6.650820 6.686228 8.962371 0.000000 7.663069 9.424301 1.110273 2.180413 2.180025 2.809427 2.811328 4.251910 4.253548 5.270787 5.283589 6.653242 6.686781 8.964958 1.776093 0.000000 6.558854 7.833323 2.179791 1.110200 2.809458 2.180434 4.252252 2.809612 5.281185 4.248739 6.689810 5.245591 7.817883 7.671314 3.095494 2.535659 0.000000 6.557993 7.826732 2.179751 1.110225 2.809782 2.180482 4.252003 2.807526 5.281043 4.248376 6.689819 5.242345 7.817721 7.668047 2.534966 3.095605 1.776156 0.000000 9.066165 10.400502 2.180213 2.810518 1.110283 4.251979 2.179895 5.279909 2.810620 6.682778 4.253176 7.787044 5.275285 10.222276 3.095636 2.535334 2.581201 3.133878 0.000000 9.065235 10.394889 2.180246 2.809837 1.110303 4.251794 2.179964 5.278232 2.810412 6.682259 4.253721 7.784340 5.275271 10.219395 2.535762 3.095728 3.132189 2.580792 1.775947 0.000000 5.119118 6.970240 2.809065 2.180092 4.251581 1.109922 5.280870 2.179967 6.688801 2.799630 7.825164 4.216897 9.200819 6.430340 2.580739 3.131749 3.095844 2.536483 4.786223 4.445051 0.000000 5.118235 6.974923 2.811075 2.180165 4.252690 1.109940 5.283153 2.180246 6.690567 2.798301 7.827257 4.218417 9.202745 6.431957 3.135554 2.582587 2.534869 3.095944 4.444800 4.787051 1.776259 0.000000 10.227320 11.930045 2.811339 4.253503 2.180325 5.281759 1.110380 6.689084 2.180133 7.815240 2.810935 9.169452 4.250179 11.520334 3.134192 2.583134 4.445794 4.787035 2.535402 3.095707 5.459789 5.165720 0.000000 10.226245 11.924969 2.811091 4.252880 2.180272 5.281352 1.110357 6.687561 2.180073 7.814546 2.811909 9.166947 4.250410 11.517551 2.582237 3.134711 4.786693 4.444522 3.095605 2.535622 5.162976 5.462719 1.776102 0.000000 4.146511 5.282316 4.248504 2.805388 5.276372 2.178717 6.685362 1.109904 7.819944 2.186093 9.202331 2.780829 10.376021 5.153642 4.783055 4.443250 2.577835 3.127502 5.159033 5.453698 3.094257 2.534472 6.811440 7.037121 0.000000 4.146079 5.275603 4.247796 2.806614 5.276722 2.178558 6.684397 1.109936 7.819652 2.186281 9.201483 2.777701 10.375519 5.150449 4.439222 4.783607 3.133026 2.576876 5.457577 5.157666 2.532578 3.094360 7.037657 6.807539 1.776768 0.000000 11.607892 12.971257 4.254838 5.283398 2.812776 6.690628 2.181165 7.823634 1.110385 9.199751 2.179827 10.348764 2.801839 12.785717 4.447065 4.789247 5.461572 5.164584 3.135854 2.583793 6.814761 7.043787 3.096479 2.536089 7.942424 7.741455 0.000000 11.607996 12.974865 4.254379 5.282939 2.811890 6.690185 2.181088 7.823972 1.110370 9.199519 2.179612 10.350021 2.802308 12.787301 4.788308 4.447456 5.164269 5.461007 2.583070 3.134113 7.041684 6.815437 2.536805 3.096370 7.742097 7.943488 1.775958 0.000000 2.649550 4.669001 5.281084 4.254652 6.689890 2.811597 7.824372 2.186749 9.206107 1.107042 10.387656 2.161236 11.746045 3.962952 5.162460 5.458396 4.790257 4.449635 7.042588 6.815403 2.581726 3.131515 7.945650 7.744695 3.102644 2.544399 9.299109 9.466412 0.000000 2.647640 4.672066 5.284795 4.255728 6.692027 2.814733 7.828356 2.186684 9.208992 1.107068 10.391569 2.161509 11.749241 3.963590 5.464935 5.166300 4.447651 4.790875 6.815456 7.044112 3.138970 2.583714 7.749434 7.951014 2.541437 3.102732 9.469432 9.300118 1.778654 0.000000 12.795568 14.456169 5.280727 6.688151 4.251363 7.822839 2.808578 9.202282 2.178333 10.375504 1.109333 11.710119 2.182187 14.080849 5.162872 5.459533 7.039071 6.811639 4.785038 4.444532 7.743611 7.946747 3.130874 2.580636 9.458438 9.289089 2.533887 3.093447 10.325328 10.481572 0.000000 12.795970 14.459524 5.280707 6.687935 4.250849 7.822782 2.808937 9.202748 2.178157 10.375608 1.109365 11.711425 2.182308 14.082529 5.459860 5.163077 6.811151 7.038882 4.442552 4.785078 7.944339 7.745661 2.579943 3.133273 9.291054 9.458073 3.093491 2.532794 10.476543 10.329374 1.774670 0.000000 2.123979 2.741029 6.713670 5.310102 7.853063 4.274648 9.231593 2.838166 10.415602 2.200838 11.778069 1.105870 12.979544 2.706122 6.831825 7.064608 5.495752 5.193041 7.979829 7.773799 4.458518 4.805070 9.490501 9.317739 3.171264 2.616228 10.357566 10.512204 2.535790 3.102005 11.843441 11.978934 0.000000 2.123788 2.746597 6.715326 5.309200 7.853136 4.275745 9.233579 2.836365 10.416416 2.200969 11.780058 1.105870 12.980707 2.708824 7.063940 6.838858 5.195357 5.488214 7.776549 7.974495 4.804768 4.464444 9.324484 9.490036 2.617562 3.163239 10.509903 10.359616 3.101964 2.537881 11.979627 11.848211 1.791680 0.000000 14.195606 15.583845 6.722312 7.858346 5.315278 9.238148 4.282918 10.418615 2.841729 11.775820 2.197863 12.952364 1.106608 15.389605 7.072298 6.845390 7.778765 7.979565 5.197564 5.493504 9.495760 9.329202 4.472997 4.813993 10.356596 10.508297 3.162172 2.614499 11.987359 11.856905 3.108426 2.548901 13.096220 12.974108 0.000000 14.950409 16.493926 7.362212 8.671431 6.099271 9.942099 4.781685 11.246066 3.540208 12.514730 2.205047 13.787878 1.105749 16.202460 7.465908 7.465841 8.788531 8.788822 6.265182 6.266026 10.018984 10.020758 4.938923 4.940200 11.334606 11.334074 3.819274 3.818681 12.584855 12.588396 2.531678 2.530630 13.928517 13.930155 1.787588 0.000000 14.196639 15.582422 6.723551 7.860100 5.317253 9.239521 4.283660 10.419771 2.843370 11.777106 2.197925 12.952745 1.106624 15.389570 6.845153 7.073983 7.982074 7.780384 5.496775 5.199598 9.328561 9.498967 4.814420 4.472390 10.509660 10.357248 2.615813 3.165666 11.855836 11.991770 2.547612 3.108539 12.973324 13.096655 1.785714 1.787579 0.000000 2.028535 2.097484 9.610743 8.393442 10.956616 7.031520 12.192269 5.848536 13.527706 4.461289 14.774661 3.388918 16.096832 1.106996 9.654321 9.655376 8.557138 8.555617 11.082320 11.080854 7.090845 7.090739 12.228104 12.226523 6.082591 6.081198 13.630020 13.630601 4.546690 4.545895 14.800443 14.801300 3.705949 3.707365 16.220752 16.972952 16.221352 0.000000 5.2397982 0.0971096 0.0959777 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= 170 170 170 170 170 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 6778 LenP2D= 21524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.23D-03 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= 170 170 170 170 170 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.870817225570 -621.015789906371 -0.144972680801 -621.148712371281 -0.132922464910 -620.134920417423 1.013791953858 -621.164902390800 -1.029981973377 -621.279631551727 -0.114729160927 -621.282528413755 -0.002896862028 -621.282828904943 -0.000300491188 -621.282847672701 -0.000018767758 -621.283096877281 -0.000249204580 -621.283096463246 0.000000414035 -621.283097054131 -0.000000590885 -621.283097079634 -0.000000025503 -621.283097089810 -0.000000010176 -621.283097090820 -0.000000001010 -621.283097090842 -0.000000000021 -621.283097090847 -0.000000000006 -621.283097091 17 6.185638523404e+02 -3.096700844491e+03 1.031704835563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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. 8.03986572e-01 4.44016966e-01 1.64147272e-02 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 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 1 1 1 1 1 1 1 1 0.000244513 0.023732659 0.000706515 -0.027414121 -0.060979625 -0.001917807 -0.000069366 -0.006487566 -0.000190848 -0.000007058 0.006335512 0.000186102 0.000128376 0.006482537 0.000193125 -0.000272772 -0.005773881 -0.000170402 0.000112060 -0.006334467 -0.000183996 -0.000093340 0.003742647 0.000113124 0.001336493 0.005911823 0.000177976 0.000299376 -0.003335779 -0.000098471 0.001158721 -0.000466083 -0.000020759 0.001406612 0.005983607 0.000157127 0.005933299 0.001997380 0.000084531 0.018658577 0.041745024 0.001314758 -0.000023706 0.000006756 -0.002016446 -0.000035036 -0.000066864 0.002004285 -0.000043779 0.000046465 0.001966032 -0.000031185 0.000118230 -0.001953806 -0.000040908 -0.000028789 0.002030271 -0.000029029 0.000046374 -0.002021242 -0.000095872 -0.000208732 -0.001857905 -0.000107282 -0.000273911 0.001833442 0.000000471 -0.000008362 0.002039739 0.000013471 0.000067475 -0.002047000 0.000398634 0.000119018 0.001476359 0.000411870 0.000162925 -0.001455500 0.000003183 -0.000039455 -0.002219443 -0.000011440 -0.000126755 0.002221372 -0.000516943 -0.003024573 -0.000792075 -0.000510499 -0.003035012 0.000618416 -0.000888669 0.000019845 -0.001222599 -0.000909652 -0.000012071 0.001213310 0.003197246 -0.003337396 -0.000241739 0.003197289 -0.003355975 0.000084896 -0.000682505 -0.003908528 0.005601152 0.006437934 0.003119427 0.000115806 -0.000627957 -0.003594268 -0.005821267 -0.010527004 0.004760384 0.000092966 0.060979625 0.008308140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.290865149686 -621.291017128245 -0.000151978560 -621.290975542262 0.000041585984 -621.291021018810 -0.000045476548 -621.291350838166 -0.000329819356 -621.291350409709 0.000000428457 -621.291351015502 -0.000000605794 -621.291350998841 0.000000016661 -621.291351027369 -0.000000028527 -621.291351027751 -0.000000000382 -621.291351027772 -0.000000000021 -621.291351028 11 6.179963567668e+02 -3.073361791368e+03 1.020343316420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812574 -18.769600 -10.027086 -9.957574 -9.902269 -9.899360 -9.892687 -9.889166 -9.887031 -9.886212 -9.885596 -9.884580 -9.883861 -9.877884 -1.011289 -0.937234 -0.739482 -0.725040 -0.706272 -0.680142 -0.648301 -0.612679 -0.575626 -0.540954 -0.528887 -0.517877 -0.510831 -0.507155 -0.463263 -0.446821 -0.427511 -0.413704 -0.406204 -0.394434 -0.381819 -0.376558 -0.373830 -0.366456 -0.354036 -0.345335 -0.340752 -0.331165 -0.319156 -0.308622 -0.305984 -0.296598 -0.295435 -0.291673 -0.284105 -0.281079 -0.276316 -0.274031 -0.270535 -0.262766 -0.255755 -0.234346 -0.055223 0.047376 0.078800 0.081469 0.084688 0.090484 0.097687 0.109034 0.113274 0.120588 0.132731 0.134644 0.136302 0.148419 0.148782 0.155699 0.158756 0.165569 0.169049 0.175687 0.179850 0.181728 0.185306 0.186333 0.192795 0.194438 0.196736 0.199955 0.205314 0.214459 0.222582 0.228629 0.231285 0.233944 0.238151 0.244152 0.246608 0.249212 0.267997 0.270300 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1.359585 1.348024 1.385574 1.427652 1.471297 1.510612 1.536339 1.553119 1.364257 1.354242 1.225781 1.240552 1.572217 0.978964 0.862768 0.931262 2.261131 1.034215 1.217566 1.190137 1.173950 1.172685 1.179587 1.273895 1.328348 1.132899 1.344096 1.133917 1.848918 1.366762 1.399129 1.099481 1.185185 1.053221 1.169558 1.040408 1.008958 2.250864 1.566197 2.362245 2.259399 2.126647 1.041628 1.071345 1.000516 0.955030 1.091126 1.048719 1.143827 1.518329 1.219813 1.094619 1.181114 1.260108 0.820315 1.136502 1.360256 1.124161 1.298111 1.039208 0.824399 1.315861 1.169615 1.309941 1.082692 1.391036 1.141329 1.177511 1.336157 1.372810 1.481601 2.271907 1.531003 1.499801 1.501703 1.490999 1.277634 1.337811 1.526716 1.458908 1.257687 1.069559 1.992591 1.054882 1.251745 1.030130 1.355884 1.223899 1.771045 1.348740 1.513174 1.762899 1.406397 1.406258 1.641326 1.653576 1.758259 2.625258 1.368077 2.362389 2.219165 2.521210 2.475752 1.264066 2.923855 2.732329 2.892913 2.682028 1.071928 2.120228 1.158499 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13245 0.85926 0.95874 0.87472 0.98610 1.18082 1.24061 0.14236 0.39014 0.45846 1.13257 0.85916 0.97961 0.85853 1.29662 1.07128 0.99912 0.43698 0.21922 0.37977 1.17431 0.81421 0.72356 0.61906 0.85888 0.87777 0.91463 0.04931 0.14280 0.20985 1.17431 0.81421 0.72332 0.62009 0.85875 0.87776 0.91511 0.04894 0.14239 0.20869 1.17431 0.81421 0.72356 0.61875 0.85905 0.87751 0.91441 0.04876 0.14331 0.20779 1.17431 0.81422 0.72380 0.61949 0.85659 0.87822 0.91699 0.04551 0.13968 0.21025 1.17431 0.81422 0.72386 0.61794 0.85943 0.87755 0.91407 0.04696 0.14306 0.20166 1.17430 0.81424 0.72261 0.62267 0.85452 0.87984 0.91888 0.05800 0.13972 0.19600 1.17432 0.81423 0.72487 0.61187 0.85855 0.87678 0.91376 0.03960 0.13960 0.19963 1.17427 0.81422 0.72461 0.61746 0.85153 0.88479 0.93342 0.04833 0.12936 0.21139 1.17431 0.81428 0.72448 0.60706 0.85291 0.87937 0.91633 0.04870 0.14104 0.19824 1.17445 0.81414 0.74813 0.62729 0.75727 0.84035 0.97569 0.04296 0.09419 0.23704 1.17427 0.81436 0.72497 0.68420 0.88480 0.89790 0.91573 0.17050 0.19631 0.23320 1.17466 0.81417 0.81782 0.34673 0.84276 0.90300 0.71352 0.12128 0.09457 0.16052 0.51381 0.29238 0.51381 0.29235 0.51374 0.29179 0.51373 0.29190 0.51376 0.29379 0.51375 0.29383 0.51367 0.29006 0.51367 0.29002 0.51364 0.29671 0.51365 0.29665 0.51331 0.29037 0.51329 0.29057 0.51352 0.29864 0.51353 0.29866 0.51205 0.27232 0.51202 0.27221 0.51418 0.29096 0.51416 0.29101 0.51250 0.25274 0.51254 0.25281 0.51092 0.27942 0.51137 0.27338 0.51091 0.27941 0.50740 0.28406 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 33 34 35 36 37 38 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 H H H H H H H H -0.223651 -0.232868 -0.384377 -0.383564 -0.381665 -0.379050 -0.373046 -0.380784 -0.353200 -0.389356 -0.356729 -0.311515 -0.696222 0.010974 0.193804 0.193848 0.194468 0.194367 0.192446 0.192414 0.196266 0.196319 0.189657 0.189698 0.196325 0.196143 0.187838 0.187812 0.215636 0.215772 0.194864 0.194825 0.234756 0.234650 0.209662 0.215253 0.209683 0.208548 0.00000 9.01349083e-01 4.78820989e-01 2.33740393e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2910 1.2170 0.0594 2.5949 -111.7685 -93.2304 -86.8087 -11.3848 -0.5759 -0.2868 -14.4993 4.0388 10.4605 -11.3848 -0.5759 -0.2868 71.3433 0.9696 1.8667 -4.8892 110.6887 5.7866 -27.6811 -1.4348 0.9685 1.5692 -15040.4647 -342.8442 -159.9869 -819.4640 -65.6296 15.7267 -3.8592 -24.2597 -1.8654 -2508.1529 -2263.0285 -73.0937 -13.8631 -10.1041 11.9304 0 -621.291351 5.513E-9 1.99E-4 -10.7798524,3.0027296,7.7771228,-8.464319,-0.4281358,-0.2132096 C01 [X(C12H24O2)] 0.9013491 0.478821 0.023374 @ -0.001091954 0.000107722 0.000008918 -0.000335277 -0.000516303 -0.000012020 -0.000004108 -0.000008865 -0.000005427 -0.000014731 0.000011375 0.000004454 -0.000006348 0.000007213 0.000003988 0.000013197 0.000011549 -0.000005885 0.000006669 -0.000003220 -0.000004470 0.000164304 -0.000170410 -0.000001276 0.000007620 -0.000007410 0.000003206 -0.000398477 0.000189617 0.000002023 -0.000037460 0.000038778 0.000000168 0.000822116 -0.000424543 -0.000021967 0.000120116 -0.000055878 -0.000000908 0.000854259 0.000968703 0.000032925 -0.000000670 -0.000014541 0.000017932 -0.000001727 0.000000000 -0.000034057 0.000001849 0.000014566 -0.000015098 -0.000001362 -0.000000920 0.000029651 -0.000000307 0.000013791 -0.000020274 -0.000000594 -0.000001118 0.000034868 0.000003413 -0.000014327 0.000010983 -0.000000016 0.000000682 -0.000027773 0.000002974 -0.000002442 -0.000039391 0.000001500 -0.000017387 0.000023327 -0.000021691 0.000039905 -0.000005508 -0.000024798 0.000020788 0.000021819 0.000003572 0.000005364 0.000037568 0.000002286 0.000019105 -0.000022780 0.000052486 -0.000046158 0.000026096 0.000044761 -0.000033416 -0.000044825 0.000001718 -0.000018557 0.000014585 0.000004414 -0.000003802 -0.000032607 -0.000089351 0.000049150 0.000065268 -0.000082641 0.000064528 -0.000043546 -0.000005880 0.000043177 -0.000040209 -0.000037361 -0.000045147 -0.000001124 -0.000004313 0.000030258 0.000056712 0.000051814 -0.000251825 -0.000015344 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000229382 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19357.inp" -scrdir="/scratch/" chk=000229382-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 000229382 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 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 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 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| 0.001090 0.000199 0.048215 0.007394 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.111549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.7307541205 188 432 188 56 56 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 38 38 38 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 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343421 0.000000 7.588984 9.231254 0.000000 6.366403 7.826163 1.545331 0.000000 8.928086 10.395176 1.545292 2.581511 0.000000 5.008391 6.714219 2.580814 1.545093 3.963835 0.000000 10.171312 11.777455 2.582433 3.965054 1.545437 5.163248 0.000000 3.833584 5.271001 3.962856 2.579625 5.161135 1.545459 6.508551 0.000000 11.499577 12.969861 3.965488 5.163838 2.582327 6.509852 1.545370 7.743461 0.000000 2.435774 4.285422 5.153801 3.957941 6.501868 2.572997 7.736231 1.546563 9.068021 0.000000 12.754225 14.337120 5.165407 6.511495 3.966149 7.746221 2.582974 9.075535 1.545951 10.319203 0.000000 1.498901 2.795179 6.471501 5.124629 7.706137 3.927875 9.037803 2.545005 10.288461 1.528128 11.611775 0.000000 14.069437 15.540523 6.506402 7.740041 5.158534 9.071038 3.961138 10.319661 2.576213 11.635795 1.543985 12.864660 0.000000 1.385760 1.247042 8.856151 7.558403 10.137957 6.281419 11.435220 4.982846 12.719160 3.724369 14.016056 2.449961 15.294790 0.000000 7.662607 9.418903 1.110255 2.180237 2.179946 2.809726 2.810737 4.250591 4.252960 5.270762 5.283359 6.650820 6.686228 8.962371 0.000000 7.663069 9.424301 1.110273 2.180413 2.180026 2.809427 2.811329 4.251910 4.253548 5.270787 5.283589 6.653242 6.686781 8.964958 1.776093 0.000000 6.558855 7.833323 2.179792 1.110200 2.809459 2.180434 4.252253 2.809611 5.281186 4.248738 6.689810 5.245591 7.817883 7.671314 3.095494 2.535659 0.000000 6.557993 7.826732 2.179751 1.110225 2.809782 2.180481 4.252003 2.807526 5.281043 4.248376 6.689818 5.242346 7.817720 7.668047 2.534965 3.095605 1.776156 0.000000 9.066165 10.400502 2.180214 2.810518 1.110284 4.251979 2.179896 5.279909 2.810621 6.682777 4.253176 7.787044 5.275285 10.222276 3.095637 2.535334 2.581201 3.133878 0.000000 9.065235 10.394890 2.180246 2.809837 1.110303 4.251793 2.179964 5.278232 2.810412 6.682259 4.253721 7.784340 5.275271 10.219395 2.535762 3.095729 3.132189 2.580792 1.775947 0.000000 5.119118 6.970240 2.809066 2.180093 4.251581 1.109923 5.280871 2.179967 6.688802 2.799630 7.825164 4.216897 9.200819 6.430339 2.580739 3.131750 3.095845 2.536483 4.786223 4.445051 0.000000 5.118235 6.974923 2.811074 2.180165 4.252690 1.109940 5.283153 2.180245 6.690567 2.798301 7.827256 4.218417 9.202745 6.431957 3.135554 2.582587 2.534869 3.095943 4.444800 4.787051 1.776259 0.000000 10.227320 11.930045 2.811339 4.253503 2.180325 5.281759 1.110380 6.689084 2.180133 7.815240 2.810934 9.169453 4.250178 11.520334 3.134193 2.583135 4.445794 4.787034 2.535402 3.095706 5.459790 5.165721 0.000000 10.226245 11.924970 2.811091 4.252881 2.180271 5.281351 1.110357 6.687561 2.180073 7.814546 2.811909 9.166947 4.250410 11.517551 2.582237 3.134712 4.786693 4.444522 3.095606 2.535622 5.162976 5.462719 1.776103 0.000000 4.146511 5.282316 4.248504 2.805388 5.276372 2.178717 6.685363 1.109904 7.819944 2.186093 9.202331 2.780830 10.376021 5.153642 4.783056 4.443250 2.577835 3.127503 5.159033 5.453699 3.094257 2.534471 6.811441 7.037121 0.000000 4.146079 5.275603 4.247796 2.806614 5.276722 2.178558 6.684397 1.109936 7.819652 2.186280 9.201482 2.777701 10.375518 5.150449 4.439222 4.783607 3.133026 2.576876 5.457577 5.157667 2.532578 3.094359 7.037657 6.807538 1.776767 0.000000 11.607892 12.971257 4.254839 5.283397 2.812776 6.690628 2.181165 7.823633 1.110386 9.199750 2.179828 10.348764 2.801840 12.785717 4.447065 4.789247 5.461572 5.164584 3.135854 2.583792 6.814761 7.043787 3.096479 2.536089 7.942424 7.741455 0.000000 11.607996 12.974865 4.254379 5.282938 2.811890 6.690185 2.181088 7.823971 1.110370 9.199519 2.179611 10.350021 2.802308 12.787301 4.788308 4.447456 5.164269 5.461006 2.583070 3.134113 7.041684 6.815437 2.536804 3.096369 7.742098 7.943487 1.775958 0.000000 2.649550 4.669001 5.281083 4.254652 6.689890 2.811597 7.824372 2.186749 9.206108 1.107042 10.387656 2.161236 11.746044 3.962952 5.162460 5.458396 4.790256 4.449635 7.042588 6.815403 2.581725 3.131514 7.945650 7.744695 3.102643 2.544399 9.299108 9.466411 0.000000 2.647640 4.672066 5.284795 4.255728 6.692027 2.814734 7.828356 2.186685 9.208992 1.107068 10.391569 2.161510 11.749241 3.963591 5.464934 5.166300 4.447651 4.790875 6.815456 7.044112 3.138969 2.583714 7.749434 7.951014 2.541437 3.102731 9.469432 9.300118 1.778654 0.000000 12.795569 14.456170 5.280727 6.688152 4.251362 7.822839 2.808578 9.202282 2.178333 10.375504 1.109332 11.710119 2.182186 14.080849 5.162873 5.459533 7.039072 6.811639 4.785039 4.444531 7.743611 7.946748 3.130874 2.580637 9.458438 9.289089 2.533888 3.093447 10.325329 10.481572 0.000000 12.795970 14.459525 5.280707 6.687935 4.250848 7.822782 2.808937 9.202748 2.178157 10.375608 1.109364 11.711426 2.182308 14.082529 5.459860 5.163077 6.811151 7.038882 4.442553 4.785078 7.944339 7.745661 2.579943 3.133274 9.291054 9.458073 3.093492 2.532794 10.476543 10.329374 1.774670 0.000000 2.123978 2.741029 6.713670 5.310102 7.853064 4.274649 9.231594 2.838167 10.415603 2.200838 11.778069 1.105870 12.979544 2.706121 6.831825 7.064609 5.495752 5.193042 7.979829 7.773800 4.458518 4.805069 9.490502 9.317739 3.171264 2.616228 10.357566 10.512204 2.535790 3.102005 11.843442 11.978934 0.000000 2.123789 2.746597 6.715325 5.309200 7.853136 4.275745 9.233579 2.836365 10.416416 2.200969 11.780057 1.105870 12.980707 2.708825 7.063939 6.838857 5.195356 5.488214 7.776549 7.974495 4.804767 4.464443 9.324484 9.490035 2.617562 3.163239 10.509902 10.359616 3.101963 2.537881 11.979627 11.848211 1.791679 0.000000 14.195606 15.583845 6.722313 7.858346 5.315278 9.238148 4.282918 10.418615 2.841729 11.775820 2.197864 12.952365 1.106608 15.389606 7.072298 6.845390 7.778765 7.979565 5.197564 5.493504 9.495760 9.329202 4.472997 4.813993 10.356596 10.508297 3.162173 2.614500 11.987359 11.856905 3.108425 2.548901 13.096221 12.974108 0.000000 14.950409 16.493927 7.362213 8.671431 6.099271 9.942099 4.781685 11.246066 3.540208 12.514730 2.205048 13.787878 1.105750 16.202460 7.465909 7.465842 8.788532 8.788822 6.265182 6.266026 10.018984 10.020759 4.938923 4.940200 11.334607 11.334074 3.819275 3.818682 12.584855 12.588396 2.531678 2.530631 13.928518 13.930155 1.787588 0.000000 14.196639 15.582422 6.723551 7.860099 5.317252 9.239521 4.283659 10.419770 2.843370 11.777106 2.197925 12.952745 1.106624 15.389570 6.845152 7.073984 7.982074 7.780384 5.496775 5.199597 9.328561 9.498967 4.814419 4.472390 10.509660 10.357248 2.615813 3.165665 11.855836 11.991770 2.547611 3.108539 12.973325 13.096655 1.785714 1.787579 0.000000 2.028535 2.097484 9.610743 8.393442 10.956617 7.031520 12.192270 5.848536 13.527707 4.461289 14.774661 3.388918 16.096832 1.106996 9.654321 9.655376 8.557138 8.555617 11.082320 11.080855 7.090844 7.090738 12.228104 12.226523 6.082591 6.081198 13.630020 13.630601 4.546690 4.545895 14.800444 14.801300 3.705949 3.707365 16.220753 16.972952 16.221352 0.000000 C12H24O2 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 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,14,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.2397977 0.0971096 0.0959777 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= 8778 NPrTT= 43144 LenC2= 6778 LenP2D= 21524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.23D-03 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= 170 170 170 170 170 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.892226017212 -621.026680072606 -0.134454055394 -621.103942421615 -0.077262349008 -620.451135707406 0.652806714209 -621.233100783729 -0.781965076324 -621.273047911904 -0.039947128175 -621.290267251569 -0.017219339665 -621.290959918737 -0.000692667168 -621.290993345305 -0.000033426568 -621.291358711990 -0.000365366685 -621.291358672741 0.000000039248 -621.291358786998 -0.000000114257 -621.291358812674 -0.000000025675 -621.291358826936 -0.000000014262 -621.291358828022 -0.000000001087 -621.291358828044 -0.000000000022 -621.291358828034 0.000000000011 -621.291358828 17 6.179963397316e+02 -3.073361746305e+03 1.020343293625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210915. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.32D+02 4.17D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 2.42D+01 2.44D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 8.47D-02 5.88D-02. 112 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 5.92D-05 9.15D-04. 44 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 3.16D-09 6.61D-06. 4 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 1.16D-13 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.292 1.457 121.105 -0.045 -0.017 105.592 220.487 12.451 219.355 -0.135 -0.197 184.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.200S Fri Jan 5 14:52:32 2018 -18.81257 -18.76960 -10.02709 -9.95757 -9.90227 -9.89936 -9.89269 -9.88917 -9.88703 -9.88621 -9.88560 -9.88458 -9.88386 -9.87788 -1.01129 -0.93723 -0.73948 -0.72504 -0.70627 -0.68014 -0.64830 -0.61268 -0.57563 -0.54095 -0.52889 -0.51788 -0.51083 -0.50715 -0.46326 -0.44682 -0.42751 -0.41370 -0.40620 -0.39443 -0.38182 -0.37656 -0.37383 -0.36646 -0.35404 -0.34533 -0.34075 -0.33116 -0.31916 -0.30862 -0.30598 -0.29660 -0.29544 -0.29167 -0.28411 -0.28108 -0.27632 -0.27403 -0.27053 -0.26277 -0.25575 -0.23435 -0.05522 0.04738 0.07880 0.08147 0.08469 0.09048 0.09769 0.10903 0.11327 0.12059 0.13273 0.13464 0.13630 0.14842 0.14878 0.15570 0.15876 0.16557 0.16905 0.17569 0.17985 0.18173 0.18531 0.18633 0.19279 0.19444 0.19674 0.19996 0.20531 0.21446 0.22258 0.22863 0.23129 0.23394 0.23815 0.24415 0.24661 0.24921 0.26800 0.27030 0.28029 0.29539 0.29673 0.30392 0.30845 0.30857 0.31269 0.31464 0.33585 0.34034 0.34460 0.34922 0.36433 0.37884 0.37968 0.38249 0.38893 0.41976 0.42566 0.42900 0.45800 0.47226 0.47357 0.48121 0.49002 0.49682 0.50606 0.51987 0.53400 0.54533 0.55188 0.55605 0.60094 0.62548 0.67581 0.67886 0.76051 0.78775 0.81284 0.81579 0.83886 0.86042 0.89178 0.89379 0.92698 0.95345 0.95820 0.96665 0.98034 0.98571 0.99095 0.99884 1.01111 1.02033 1.02163 1.06517 1.08498 1.08985 1.10071 1.11708 1.12628 1.13177 1.14924 1.15787 1.16283 1.17322 1.17366 1.17542 1.18289 1.19965 1.24028 1.30811 1.31203 1.38404 1.46527 1.54928 1.57143 1.68499 22.36533 22.47081 22.51685 22.55505 22.58330 22.60949 22.63341 22.65267 22.66696 22.67948 22.68890 22.69272 41.46264 41.48891 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 33 34 35 36 37 38 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 H H H H H H H H -0.223652 -0.232869 -0.384382 -0.383568 -0.381670 -0.379057 -0.373050 -0.380791 -0.353206 -0.389367 -0.356734 -0.311507 -0.696218 0.010974 0.193804 0.193853 0.194468 0.194372 0.192446 0.192419 0.196266 0.196325 0.189662 0.189698 0.196327 0.196148 0.187842 0.187813 0.215639 0.215776 0.194865 0.194828 0.234753 0.234650 0.209661 0.215252 0.209683 0.208548 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 O O C C C C C C C C C C C C -0.223652 -0.232869 0.003275 0.005272 0.003195 0.013534 0.006311 0.011684 0.022448 0.042048 0.032959 0.157897 -0.061623 0.219522 0.00000 -8.99762222e-01 -4.82352566e-01 3.85479718e-03 1.90292399e+02 1.45690068e+00 1.21104998e+02 -4.45461590e-02 -1.70533293e-02 1.05592291e+02 -3.1069 -0.0008 0.0013 0.0016 7.3119 16.5038 26.2450 27.2319 46.6187 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7165 27.2116 36.8723 53.1232 66.4449 73.7039 88.5889 101.3130 123.7646 130.4113 136.3442 154.1191 160.5517 163.7122 210.1868 227.2948 281.3967 320.3721 336.1370 381.3202 426.2495 477.1116 496.0749 723.3611 725.7122 732.3631 733.1321 748.9027 775.4532 816.1922 858.3081 869.1710 887.6807 927.3229 960.5333 982.8691 983.4486 997.5197 1022.8809 1028.8657 1048.1117 1059.7285 1077.1259 1080.6044 1082.4321 1097.4256 1098.7999 1125.6327 1151.2341 1183.9654 1207.2828 1208.6810 1234.7905 1240.6947 1260.7305 1269.6081 1277.8771 1281.3309 1289.7293 1292.2742 1297.3957 1300.9989 1301.3849 1322.9229 1338.1705 1345.4479 1354.5380 1356.5629 1359.2940 1371.6988 1389.4834 1461.6234 1461.8655 1464.7786 1466.2580 1468.5669 1470.8408 1475.4457 1476.5607 1480.3315 1485.2930 1489.4488 1491.3548 1624.3300 2950.3530 2950.8026 2952.5695 2954.6276 2957.1188 2961.4879 2966.7167 2969.2971 2971.3993 2983.6844 2987.7493 2991.2264 2993.4931 3000.9079 3002.7818 3011.0133 3022.6952 3032.3256 3033.5210 3042.0594 3048.6503 3067.9625 3069.9794 3077.5102 4.1159 4.6499 4.3122 2.2666 2.2778 4.3604 1.7281 2.4142 1.7621 4.8125 2.2333 1.9184 2.0756 4.8472 4.0791 1.1305 3.8886 3.8748 2.4679 3.3373 3.3405 3.1317 3.0432 1.0591 1.0692 7.5370 1.0844 1.1063 1.1463 1.1940 6.7595 1.2213 1.9051 1.2159 1.6027 5.0160 1.1705 4.3404 3.8220 1.0785 3.2774 3.0711 2.5538 2.1192 2.3013 2.5737 6.8084 3.1948 1.4253 1.8060 1.5054 1.2744 1.3639 1.2956 1.2659 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