Gaussian 09 GINC-KIMIK2033 CBGUSER 000275631 EM64L-G09RevD.01 20-Mar-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 184.14919999999995 0 1 AuxInfo=1/0/N:7,8,9,10,15,13,14,11,12,3,4,6,5,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13s14;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4162.inp" -scrdir="/scratch/" chk=000275631.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 000275631 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 16 12 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 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 5 30 3 4 5 6 4 7 16 8 17 9 10 11 12 18 19 20 21 22 23 24 25 26 27 28 29 13 31 14 32 15 33 15 34 35 1.4539 0.9721 1.543 1.5387 1.539 1.4968 1.5212 1.5027 1.1009 1.5039 1.1038 1.5311 1.5333 1.4045 1.4039 1.104 1.0952 1.0968 1.0968 1.098 1.0979 1.0932 1.0963 1.0971 1.0969 1.0935 1.0965 1.397 1.089 1.3971 1.0888 1.3985 1.0885 1.3984 1.0885 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 4 5 2 2 4 4 7 2 2 3 3 8 1 1 1 2 2 9 2 2 11 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 30 5 6 5 6 6 7 16 7 16 16 8 17 8 17 17 2 9 10 9 10 10 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35 110.852 121.8438 116.1169 118.0654 120.3716 112.0403 122.886 115.173 120.8825 116.9036 111.8597 122.2568 114.9606 120.3043 116.9811 112.5801 105.3772 108.1501 107.0412 112.1051 112.3183 111.4442 119.6975 120.9481 119.3539 111.7869 111.5677 110.7015 107.478 107.0986 108.0015 111.2648 110.4546 112.7259 107.6056 107.3299 107.2236 112.1122 111.31 110.6619 107.5007 107.5377 107.5079 110.5603 111.9154 111.7406 107.5331 107.6553 107.2206 120.2266 119.7034 120.0697 120.2098 119.6848 120.1051 120.2192 119.842 119.9388 120.2447 119.8298 119.9255 119.7455 120.1268 120.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 7 7 16 16 2 2 2 4 4 4 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 2 2 12 12 2 2 11 11 6 6 31 31 6 6 32 32 11 11 33 33 12 12 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 9 10 7 16 7 16 8 17 8 17 1 9 10 1 9 10 1 9 10 11 12 11 12 11 12 8 17 8 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 35 176.7068 -63.2357 56.9556 3.6401 146.1824 -139.1545 3.3879 -138.582 4.0352 5.0637 147.681 44.5854 -72.8278 160.7817 -24.757 -142.1703 91.4393 -171.27 71.3167 -55.0737 54.8515 -125.4103 122.8592 -57.4027 -91.4954 88.2428 134.8931 -7.9151 -7.2893 -150.0975 -33.6019 86.7818 -152.9121 38.8689 159.2526 -80.4413 -177.2277 -56.844 63.4621 87.3016 -153.2554 -33.3317 159.5855 -80.9715 38.9522 -56.1055 63.3375 -176.7388 61.787 -177.755 -58.2685 177.5305 -62.0115 57.475 -55.6069 64.8511 -175.6624 60.0437 -59.8052 179.9313 -55.1472 -174.996 64.7405 178.1065 58.2577 -62.0058 179.5324 -0.6832 -0.21 179.5744 -179.5822 0.6141 0.1568 -179.6469 0.0993 179.9936 -179.6843 0.21 0.0073 -179.9195 179.8102 -0.1166 0.0662 179.9517 -179.828 0.0575 -0.1195 179.995 179.8073 -0.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8134 LenP2D= 27598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00350 0.00429 0.00575 0.00717 0.00979 0.01015 0.01618 0.01780 0.01920 0.02046 0.02081 0.02091 0.02106 0.02109 0.02115 0.02118 0.02120 0.02480 0.02832 0.03853 0.04464 0.04837 0.05427 0.05557 0.05596 0.05615 0.05666 0.05710 0.05811 0.05873 0.07069 0.07473 0.09049 0.09410 0.13397 0.14232 0.14915 0.15392 0.15793 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16032 0.16051 0.16287 0.17258 0.17676 0.19260 0.19925 0.21993 0.22010 0.23595 0.23866 0.25788 0.28100 0.29104 0.29647 0.30467 0.31176 0.31681 0.32300 0.33068 0.33416 0.33489 0.33601 0.33912 0.33951 0.34005 0.34025 0.34050 0.34160 0.34200 0.34262 0.34325 0.34434 0.34902 0.34939 0.34985 0.35016 0.35111 0.35740 0.37883 0.41574 0.41694 0.45076 0.45547 0.45899 0.47077 0.52401 RFO step: Lambda=-4.68080612D-08. 1 2 0.00047363 0.00000019 0.00000017 0.00000002 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 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 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 2.82462 1.87229 2.93750 2.93262 2.95066 2.86935 2.90880 2.87939 2.08036 2.87705 2.07165 2.92251 2.92388 2.68384 2.68540 2.08011 2.09367 2.09242 2.09235 2.09175 2.08733 2.09309 2.08638 2.08402 2.08623 2.09421 2.08370 2.66985 2.07220 2.66853 2.07079 2.67225 2.07145 2.67285 2.07146 2.07098 1.87571 2.11561 2.01758 2.06192 2.07906 1.97803 2.21123 1.94688 2.14933 1.96420 1.96927 2.16025 1.95949 2.11028 1.98657 2.00426 1.86037 1.89765 1.86956 1.94261 1.95802 1.93178 2.10352 2.12198 2.05764 1.93964 1.94611 1.91654 1.89157 1.89614 1.87186 1.95271 1.92084 1.95176 1.87588 1.87823 1.88124 1.93100 1.93702 1.92473 1.88001 1.89279 1.89698 1.92508 1.91743 1.95395 1.88835 1.89894 1.87835 2.11649 2.07574 2.09090 2.11424 2.08029 2.08859 2.09629 2.09177 2.09512 2.09863 2.09008 2.09447 2.08303 2.10012 2.10000 3.08485 -1.10245 0.98577 0.08113 2.60386 -2.42342 0.09931 -2.42929 0.10272 0.08925 2.62126 0.77321 -1.29343 2.81435 -0.43925 -2.50589 1.60189 -2.99229 1.22426 -0.95115 0.91558 -2.23727 2.09760 -1.05525 -1.63883 1.49150 2.25962 -0.23761 -0.19443 -2.69166 -0.62070 1.49183 -2.71911 0.69400 2.80653 -1.40441 -3.13688 -1.02435 1.04789 1.51347 -2.68544 -0.59502 2.78729 -1.41161 0.67881 -1.00471 1.07958 -3.11320 1.10746 -3.08972 -0.98656 -3.13164 -1.04563 1.05754 -0.94155 1.14446 -3.03557 1.04322 -1.03690 -3.12280 -0.99241 -3.07252 1.12476 3.10940 1.02928 -1.05662 3.11994 -0.03273 -0.01080 3.11971 -3.12373 0.02989 0.00689 -3.12268 0.00584 -3.14041 -3.12458 0.01236 0.00199 -3.13566 3.13150 -0.00615 0.00329 3.13681 -3.13363 -0.00011 -0.00715 -3.14067 3.13049 -0.00303 0.00001 0.00006 -0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00033 0.00038 0.00035 0.00011 -0.00015 0.00011 -0.00015 -0.00010 -0.00006 -0.00007 -0.00002 0.00037 0.00042 0.00047 0.00038 0.00043 0.00048 0.00038 0.00043 0.00048 -0.00010 -0.00016 -0.00012 -0.00017 -0.00006 -0.00011 0.00030 0.00030 0.00013 0.00013 -0.00119 -0.00127 -0.00126 -0.00113 -0.00121 -0.00120 -0.00094 -0.00102 -0.00101 -0.00042 -0.00039 -0.00042 -0.00046 -0.00043 -0.00046 -0.00048 -0.00045 -0.00048 -0.00028 -0.00028 -0.00030 -0.00020 -0.00020 -0.00022 -0.00029 -0.00029 -0.00032 0.00030 0.00029 0.00031 0.00018 0.00018 0.00019 0.00020 0.00020 0.00021 -0.00006 -0.00007 -0.00001 -0.00002 0.00006 0.00009 0.00001 0.00004 0.00001 0.00004 0.00001 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00004 -0.00003 2.82465 1.87237 2.93747 2.93265 2.95083 2.86945 2.90876 2.87944 2.08032 2.87712 2.07161 2.92247 2.92388 2.68385 2.68547 2.08013 2.09373 2.09249 2.09242 2.09181 2.08737 2.09318 2.08637 2.08408 2.08627 2.09429 2.08373 2.66989 2.07223 2.66855 2.07082 2.67227 2.07147 2.67289 2.07148 2.07101 1.87573 2.11552 2.01764 2.06200 2.07898 1.97806 2.21111 1.94689 2.14948 1.96421 1.96924 2.16016 1.95957 2.11029 1.98654 2.00428 1.86047 1.89755 1.86963 1.94265 1.95793 1.93177 2.10348 2.12205 2.05760 1.93968 1.94616 1.91653 1.89146 1.89619 1.87185 1.95280 1.92091 1.95172 1.87582 1.87820 1.88120 1.93097 1.93699 1.92470 1.88004 1.89284 1.89699 1.92507 1.91735 1.95402 1.88840 1.89892 1.87834 2.11652 2.07573 2.09088 2.11427 2.08025 2.08860 2.09629 2.09177 2.09512 2.09861 2.09010 2.09446 2.08303 2.10012 2.10001 3.08518 -1.10207 0.98611 0.08124 2.60371 -2.42331 0.09916 -2.42939 0.10266 0.08919 2.62123 0.77358 -1.29301 2.81482 -0.43887 -2.50546 1.60237 -2.99191 1.22469 -0.95067 0.91548 -2.23743 2.09748 -1.05542 -1.63889 1.49139 2.25992 -0.23731 -0.19430 -2.69153 -0.62189 1.49056 -2.72037 0.69288 2.80533 -1.40561 -3.13782 -1.02537 1.04688 1.51305 -2.68582 -0.59544 2.78683 -1.41204 0.67834 -1.00519 1.07913 -3.11367 1.10718 -3.09000 -0.98686 -3.13183 -1.04582 1.05731 -0.94184 1.14417 -3.03588 1.04352 -1.03660 -3.12249 -0.99223 -3.07234 1.12495 3.10960 1.02948 -1.05641 3.11987 -0.03280 -0.01082 3.11969 -3.12367 0.02998 0.00690 -3.12264 0.00585 -3.14037 -3.12456 0.01240 0.00199 -3.13562 3.13147 -0.00614 0.00329 3.13680 -3.13366 -0.00015 -0.00715 -3.14066 3.13045 -0.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.002579 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.255558e-08 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 5 30 3 4 5 6 4 7 16 8 17 9 10 11 12 18 19 20 21 22 23 24 25 26 27 28 29 13 31 14 32 15 33 15 34 35 1.4947 0.9908 1.5545 1.5519 1.5614 1.5184 1.5393 1.5237 1.1009 1.5225 1.0963 1.5465 1.5473 1.4202 1.4211 1.1007 1.1079 1.1073 1.1072 1.1069 1.1046 1.1076 1.1041 1.1028 1.104 1.1082 1.1026 1.4128 1.0966 1.4121 1.0958 1.4141 1.0962 1.4144 1.0962 1.0959 -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 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 5 3 3 4 4 5 2 2 4 4 7 2 2 3 3 8 1 1 1 2 2 9 2 2 11 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 30 5 6 5 6 6 7 16 7 16 16 8 17 8 17 17 2 9 10 9 10 10 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35 107.47 121.2155 115.5989 118.1391 119.1213 113.333 126.6942 111.5481 123.1476 112.5401 112.8309 123.7729 112.2703 120.9101 113.8223 114.8355 106.5915 108.7276 107.118 111.3033 112.1864 110.6829 120.5227 121.5803 117.8939 111.1331 111.504 109.8098 108.3793 108.6411 107.2499 111.8819 110.0561 111.8278 107.4799 107.6144 107.7872 110.6383 110.9829 110.2787 107.7165 108.4489 108.6891 110.2991 109.8605 111.9532 108.1944 108.8012 107.6213 121.2661 118.9311 119.7997 121.137 119.1921 119.6674 120.1084 119.8494 120.0417 120.2424 119.7528 120.0044 119.3489 120.328 120.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 30 30 30 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 7 7 16 16 2 2 2 4 4 4 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 2 2 12 12 2 2 11 11 6 6 31 31 6 6 32 32 11 11 33 33 12 12 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 9 10 7 16 7 16 8 17 8 17 1 9 10 1 9 10 1 9 10 11 12 11 12 11 12 8 17 8 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 176.7488 -63.1657 56.4802 4.6485 149.1902 -138.8517 5.69 -139.1879 5.8853 5.1138 150.187 44.3017 -74.1081 161.2505 -25.1671 -143.5768 91.7817 -171.4455 70.1447 -54.4967 52.4591 -128.186 120.1837 -60.4615 -93.8982 85.4567 129.4665 -13.6143 -11.1402 -154.2209 -35.5635 85.4755 -155.7937 39.7634 160.8024 -80.4668 -179.7299 -58.691 60.0399 86.7153 -153.8641 -34.0923 159.7002 -80.8792 38.8927 -57.5654 61.8552 -178.373 63.4526 -177.0279 -56.5255 -179.4296 -59.9101 60.5924 -53.947 65.5725 -173.9251 59.7721 -59.4098 -178.9233 -56.8608 -176.0427 64.4438 178.1553 58.9735 -60.5401 178.7591 -1.8755 -0.619 178.7463 -178.9765 1.7124 0.3947 -178.9164 0.3348 -179.9321 -179.0251 0.708 0.114 -179.6599 179.4219 -0.3521 0.1887 179.726 -179.5439 -0.0066 -0.4097 -179.9471 179.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,10,15,13,14,11,12,3,4,6,5,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13s14;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380963 0.000000 2.926771 1.542994 0.000000 2.714059 1.538690 1.521196 0.000000 1.453890 1.539001 2.693535 2.639000 0.000000 3.730476 1.496840 2.579683 2.633836 2.517534 0.000000 2.885860 2.675262 1.502736 2.630384 3.172293 3.882301 0.000000 4.137387 2.664491 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3.207479 3.762578 1.791905 0.000000 3.430039 2.891099 4.427267 4.028644 2.210307 2.763744 5.354916 4.820249 2.821767 1.102648 3.667656 2.712517 4.350302 3.581241 4.318237 4.998385 4.261160 5.166746 5.649282 6.336340 4.689764 5.863097 4.955225 3.099796 2.682046 3.855128 1.794229 1.784317 0.000000 0.990774 3.311348 3.939881 3.752615 2.026082 4.563182 3.830733 5.156190 2.650817 2.566691 5.443703 5.266823 6.703013 6.560187 7.192025 5.003901 3.174402 2.959021 4.286543 4.684730 5.325242 5.734450 5.823952 2.516264 3.670273 2.986379 2.911675 2.368316 3.590206 0.000000 4.683704 2.744298 2.904331 3.919514 3.544442 2.173999 3.719037 4.613975 3.216233 4.509786 1.096562 3.427758 2.176780 3.912536 3.441412 2.564830 4.784286 4.388845 3.398924 4.509272 5.330135 5.357049 4.132465 4.257740 2.680986 3.095363 5.119511 5.318966 4.252003 5.366694 0.000000 4.429332 2.771454 4.013836 3.120169 3.441767 2.176977 5.419626 2.986416 4.567863 2.988716 3.428711 1.095814 3.914515 2.174110 3.440763 4.216492 3.720016 5.574361 5.983807 6.088485 2.610935 4.071036 2.893048 5.281862 4.410477 5.249237 2.605411 4.031029 2.688194 5.045610 4.334733 0.000000 6.862067 4.728248 5.166831 5.843601 5.506685 3.457140 6.175631 6.066562 5.176169 5.951507 2.176988 3.914906 1.096166 3.437294 2.180198 4.601059 6.820920 6.865177 5.861483 6.873177 6.569919 6.886866 5.259635 6.052705 4.268066 5.331359 6.510843 6.770654 5.264741 7.473325 2.503394 5.010643 0.000000 6.688979 4.740146 5.858126 5.331676 5.440779 3.455607 7.323958 4.928991 6.112780 4.899811 3.912201 2.175327 3.436988 1.096172 2.180090 5.684411 6.113160 7.675046 7.655599 7.994256 4.627745 5.927465 4.339364 6.817635 5.527305 6.815452 4.787806 5.815031 4.107914 7.245636 5.008616 2.498508 4.346690 0.000000 7.660937 5.473452 6.308619 6.389854 6.244766 3.955239 7.632270 6.198918 6.361028 6.114124 3.444247 3.444982 2.183061 2.183278 1.095917 5.846110 7.344667 8.196440 7.621913 8.321808 6.306576 7.126486 5.350917 7.140339 5.479456 6.858510 6.393162 6.981935 5.216167 8.240849 4.348372 4.346473 2.516249 2.515847 0.000000 0.8654800 0.4596669 0.4234747 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8124 LenP2D= 27411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.02D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.457599971383 -619.576695315697 -0.119095344314 -619.812147732158 -0.235452416462 -619.818938797407 -0.006791065249 -619.823269063478 -0.004330266070 -619.823428985318 -0.000159921841 -619.823454786393 -0.000025801075 -619.823457452931 -0.000002666538 -619.823537714645 -0.000080261714 -619.823538263754 -0.000000549108 -619.823538186908 0.000000076845 -619.823538324868 -0.000000137959 -619.823538330824 -0.000000005957 -619.823538331175 -0.000000000350 -619.823538331183 -0.000000000008 -619.823538331201 -0.000000000019 -619.823538331 16 6.172633770415e+02 -3.547996821879e+03 1.257650929248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.28023006e-02 -5.98917039e-01 -3.07952995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 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 1 1 1 1 1 1 -0.017295689 0.015873937 0.000576330 0.001997836 0.000391952 0.000098090 -0.005320593 -0.005860954 0.003589856 -0.001015376 0.005979077 -0.007923273 -0.001673478 -0.006039938 -0.001299315 -0.008997297 0.004840205 0.000742729 -0.013567549 -0.003527264 0.000343579 0.004442544 0.005831356 -0.000025945 0.006155007 -0.001315516 0.007666939 0.009790950 0.002630672 -0.002000680 -0.000784180 -0.001374778 0.003234604 0.000491342 0.001179114 -0.004605654 0.004410729 -0.004626080 0.008958563 0.005084237 0.003143843 -0.008748940 0.009996757 -0.000981965 0.000308197 0.002829685 0.001688141 -0.005206333 0.003224949 -0.004138428 0.006431250 0.002964003 0.001622354 0.001179975 0.001053455 -0.004026280 0.007541363 -0.001969973 0.005724686 0.004651086 0.001359290 0.001899943 -0.006726426 -0.003338723 0.004798392 0.001250803 0.003559925 -0.000502714 0.002296550 -0.004084110 -0.006330452 -0.005756261 0.005087339 -0.001770273 0.000023098 -0.002242740 0.001932521 0.002920448 -0.001268034 0.004502919 -0.002129900 -0.006103815 -0.007422291 -0.001228326 0.004196257 -0.001791272 -0.000001789 -0.005489433 -0.013037674 -0.007250135 -0.003048219 -0.000360110 0.003619632 -0.001937589 0.001777894 -0.003048493 0.002554393 -0.002005612 0.004247971 0.003092578 0.001636640 -0.004028133 0.005845522 -0.000342044 0.000298541 0.017295689 0.005089006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.831588528584 -619.831600892350 -0.000012363766 -619.831600777456 0.000000114894 -619.831601002580 -0.000000225124 -619.831601008629 -0.000000006049 -619.831601009844 -0.000000001215 -619.831601009922 -0.000000000078 -619.831601009939 -0.000000000018 -619.831601010 8 6.165151012227e+02 -3.517262910109e+03 1.242725376281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 V V -18.753018 -9.961396 -9.909692 -9.906542 -9.903231 -9.902913 -9.902632 -9.899275 -9.898930 -9.890380 -9.887329 -9.882297 -9.880613 -9.873741 -9.865786 -0.921811 -0.788937 -0.760815 -0.700637 -0.671156 -0.670295 -0.639883 -0.618976 -0.612119 -0.554687 -0.542275 -0.537889 -0.490434 -0.477315 -0.442442 -0.428513 -0.415682 -0.400203 -0.398922 -0.387624 -0.374463 -0.368887 -0.366426 -0.357684 -0.349293 -0.340559 -0.337295 -0.331353 -0.321605 -0.318723 -0.313754 -0.307291 -0.296317 -0.292124 -0.279645 -0.262584 -0.233829 -0.228225 -0.221947 -0.207906 -0.204842 -0.036959 -0.033971 0.045992 0.080864 0.088503 0.092073 0.094628 0.105293 0.108299 0.118730 0.125547 0.131252 0.133314 0.138899 0.140182 0.148407 0.151438 0.155527 0.160667 0.173701 0.178516 0.184260 0.190471 0.191956 0.194752 0.200089 0.207560 0.210609 0.221269 0.228045 0.232817 0.236247 0.251291 0.261529 0.264647 0.270153 0.272266 0.275681 0.292352 0.300043 0.309971 0.316654 0.324943 0.330699 0.342667 0.346153 0.358721 0.362902 0.369357 0.374695 0.382036 0.387562 0.403367 0.407808 0.410261 0.420502 0.428636 0.435054 0.442920 0.460322 0.466781 0.478386 0.480470 0.497847 0.518858 0.522464 0.539654 0.545734 0.574197 0.582061 0.585901 0.611135 0.618274 0.625117 0.637360 0.649634 0.671341 0.684120 0.714913 0.735865 0.774787 0.790223 0.861064 0.872641 0.884818 0.909716 0.920649 0.925779 0.936966 0.952345 0.964101 0.978300 0.999204 1.029170 1.037082 1.053180 1.064210 1.082834 1.097689 1.110248 1.111255 1.134112 1.146771 1.159135 1.166160 1.194653 1.203359 1.215502 1.230432 1.253586 1.274603 1.308404 1.314183 1.366099 1.372465 1.420941 1.428550 1.523955 1.752857 22.337335 22.497832 22.557494 22.564255 22.594363 22.613357 22.638320 22.651703 22.679046 22.690697 22.696495 22.708721 22.725254 22.794741 41.543091 29.117931 15.961866 15.954497 15.956560 15.955720 15.955739 15.955876 15.954229 15.954046 15.957599 15.957191 15.955220 15.955290 15.956866 15.956675 2.478785 1.460777 1.491160 1.509409 1.625846 1.592853 1.371597 1.355421 1.406345 1.460062 1.442715 1.490673 1.226177 1.341709 1.286866 1.316485 1.163036 1.314979 1.295793 1.200165 1.184416 1.181589 1.105261 1.220394 1.040267 1.037524 1.014564 1.107326 1.160282 1.019248 1.263556 1.187020 1.348302 1.424792 1.428832 1.791144 1.253579 1.722881 1.154198 1.932782 1.343438 1.437553 1.386125 1.436898 1.264401 1.442450 1.316848 1.439978 1.364804 1.163754 1.210948 1.157878 1.058515 1.277308 1.147949 1.080474 1.176988 1.120929 1.158710 1.155923 1.334992 1.014132 1.427828 1.169159 1.098270 1.192963 1.275321 1.149344 1.178437 1.330791 1.251113 1.289453 1.111610 1.153407 1.411937 1.277966 1.385437 1.414269 1.337829 1.448751 1.335392 1.439993 1.486604 1.616794 1.483913 1.941153 1.262445 1.680918 1.515422 2.261812 1.778823 1.942928 2.185202 2.225064 1.704258 1.892063 2.179936 2.158244 2.064284 2.097773 2.136646 2.240592 1.999737 2.378556 2.164965 2.280049 2.457960 1.794576 1.750358 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85944 0.94182 0.93701 0.99686 1.14847 1.28874 0.29415 0.39530 0.49185 1.17424 0.81399 0.72083 0.55288 0.86107 0.85132 0.90810 -0.09266 -0.06644 0.05708 1.17427 0.81419 0.72689 0.56186 0.90185 0.88981 0.84126 0.07603 0.15429 0.04308 1.17425 0.81419 0.72683 0.57975 0.92153 0.83884 0.87707 0.15379 0.01439 0.11921 1.17457 0.81384 0.74639 0.50789 0.69656 0.88229 0.89135 -0.00646 0.08416 -0.00767 1.17440 0.81383 0.74937 0.47851 0.90168 0.78148 0.89879 -0.12452 0.17074 -0.18692 1.17422 0.81432 0.72332 0.71564 0.88649 0.91474 0.91678 0.18992 0.21943 0.21814 1.17424 0.81431 0.72464 0.71810 0.91188 0.88470 0.91557 0.20033 0.18104 0.22515 1.17424 0.81423 0.72317 0.71528 0.92933 0.87937 0.90560 0.25398 0.17109 0.18776 1.17425 0.81421 0.72513 0.70941 0.92509 0.91778 0.86930 0.23059 0.22725 0.15500 1.17439 0.81397 0.75180 0.56005 0.92524 0.77652 0.90958 0.05826 0.24014 0.20251 1.17438 0.81395 0.75182 0.55955 0.92428 0.78195 0.90749 0.01270 0.22832 0.22064 1.17441 0.81412 0.75351 0.53152 0.91932 0.77759 0.90868 0.01643 0.23724 0.11510 1.17441 0.81412 0.75321 0.53367 0.92427 0.77723 0.90592 0.05261 0.22711 0.09966 1.17442 0.81417 0.75431 0.53841 0.93588 0.77676 0.89055 0.14109 0.21073 0.00546 0.51689 0.26182 0.51142 0.21437 0.50556 0.22540 0.51134 0.29107 0.51041 0.28003 0.51104 0.28341 0.50995 0.27207 0.51037 0.26431 0.51096 0.29110 0.51011 0.24863 0.51045 0.23931 0.50940 0.25818 0.51083 0.29011 0.50977 0.24749 0.48963 0.17460 0.51642 0.23760 0.51694 0.25167 0.51647 0.25915 0.51663 0.25789 0.51613 0.25656 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 O C 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 H H H H H H -0.486007 0.219591 -0.183537 -0.219858 0.217097 0.342637 -0.773003 -0.749949 -0.754042 -0.748004 -0.412457 -0.375093 -0.247925 -0.262200 -0.241772 0.221290 0.274217 0.269039 0.197593 0.209558 0.205545 0.217982 0.225316 0.197934 0.241263 0.250246 0.232420 0.199059 0.242741 0.335770 0.245980 0.231393 0.224388 0.225477 0.227311 0.00000 1.62849596e-01 -5.74884010e-01 -2.68981503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4139 -1.4612 -0.6837 1.6655 -89.2092 -90.5869 -87.3982 3.9237 2.1307 -0.1134 -0.1445 -1.5221 1.6666 3.9237 2.1307 -0.1134 45.4847 -2.6407 5.5459 -12.9091 -15.9297 -6.9763 9.9311 -2.2864 -3.4935 -14.3184 -2228.8564 -1077.7390 -823.4950 25.8145 55.6499 5.8708 -11.4190 30.0204 -47.9622 -562.8566 -506.4117 -310.4097 -3.5531 25.8822 5.9015 0 -619.831601 6.814E-9 1.376E-5 -0.1074028,-1.1316519,1.2390548,2.9171944,1.584128,-0.0842767 C01 [X(C14H20O1)] 0.1628496 -0.574884 -0.2689815 @ 0.000021267 0.000014124 0.000013584 -0.000000114 0.000021173 0.000027448 0.000004489 0.000022816 -0.000033752 0.000003619 -0.000040023 0.000013867 -0.000022699 -0.000024588 0.000010111 0.000005289 0.000018929 -0.000010118 -0.000013353 -0.000019225 -0.000005088 0.000013475 0.000002841 -0.000001395 0.000013333 0.000008079 -0.000007013 0.000037149 0.000025770 0.000006506 -0.000003292 0.000002195 -0.000011138 0.000025115 -0.000006535 0.000006578 0.000005363 0.000000194 0.000005431 -0.000003636 0.000000444 -0.000006813 0.000001730 -0.000000990 0.000004459 -0.000017675 0.000003681 -0.000007152 0.000000229 0.000013707 0.000015780 0.000001076 -0.000001922 0.000001420 -0.000004317 -0.000025482 0.000002908 0.000006256 0.000013002 0.000020450 0.000008674 0.000010169 -0.000012256 -0.000006599 0.000013209 0.000001653 0.000003240 -0.000002916 0.000013095 -0.000014208 -0.000018897 -0.000018666 -0.000012049 0.000006416 -0.000010896 -0.000006481 0.000008412 0.000007125 -0.000000254 0.000011571 0.000000357 -0.000014540 -0.000019175 -0.000009197 -0.000000408 -0.000001339 -0.000000380 -0.000033212 -0.000039080 -0.000024520 -0.000003444 -0.000001283 0.000004543 -0.000004157 0.000007039 -0.000001571 -0.000000542 -0.000005633 0.000001363 0.000004617 0.000003946 0.000001942 0.000006059 -0.000000628 0.000001332 184.14919999999995 AuxInfo=1/0/N:7,8,9,10,15,13,14,11,12,3,4,6,5,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13s14;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000275631 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:7,8,9,10,15,13,14,11,12,3,4,6,5,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13s14;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4783.inp" -scrdir="/scratch/" chk=000275631-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 000275631 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 16 12 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 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000298 0.000083 0.031943 0.010727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.439263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.1908548009 190 440 190 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 35 35 35 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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,10,15,13,14,11,12,3,4,6,5,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13s14;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450530 0.000000 2.983140 1.554458 0.000000 2.788427 1.551874 1.539269 0.000000 1.494723 1.561420 2.714806 2.670564 0.000000 3.827799 1.518396 2.600283 2.647137 2.573254 0.000000 3.015635 2.751115 1.523708 2.693687 3.277767 3.953229 0.000000 4.232000 2.711656 2.663631 1.522471 3.995096 3.139884 3.924690 0.000000 2.471909 2.566006 3.372358 3.908175 1.546528 3.174774 3.566438 5.253444 0.000000 2.447373 2.580043 4.017124 3.511077 1.547252 3.036923 4.770918 4.501920 2.544804 0.000000 4.754212 2.552064 3.138117 3.737934 3.458294 1.420228 4.276382 4.210953 3.449625 4.096836 0.000000 4.613312 2.566106 3.760168 3.285197 3.398016 1.421055 5.195178 3.281111 4.219155 3.220861 2.434099 0.000000 6.067582 3.857626 4.487750 4.955841 4.690829 2.468998 5.656283 5.143936 4.605780 5.032671 1.412822 2.818768 0.000000 5.957310 3.865489 4.941798 4.620357 4.646584 2.467547 6.379635 4.409014 5.209777 4.348290 2.816079 1.412128 2.441480 0.000000 6.584164 4.377545 5.245300 5.322461 5.185481 2.859324 6.580927 5.233036 5.376194 5.142163 2.449514 2.450838 1.414091 1.414410 0.000000 4.057958 2.210273 1.100878 2.209169 3.583608 2.640174 2.198940 2.767636 4.069244 4.787247 2.824927 3.775161 4.023873 4.738552 4.848562 0.000000 2.279566 2.213505 2.221325 1.096269 2.730597 3.528144 2.841089 2.218505 4.073496 3.494850 4.669039 4.085838 5.927075 5.476059 6.270234 3.107331 0.000000 2.264306 2.940219 2.177780 2.882838 2.969027 4.347216 1.100747 4.284469 3.333851 4.408088 4.864170 5.501559 6.275838 6.782061 7.118214 3.111087 2.633354 0.000000 3.603117 3.253541 2.187878 3.593594 3.643364 4.218737 1.107921 4.800806 3.451634 5.186564 4.193212 5.583926 5.517693 6.638113 6.617683 2.561333 3.855251 1.791142 0.000000 3.869085 3.606087 2.165930 3.132489 4.288685 4.751472 1.107260 4.081803 4.672710 5.726253 5.064110 5.917182 6.387925 7.083032 7.293085 2.543577 3.220367 1.793551 1.783557 0.000000 4.505284 3.224228 3.574247 2.190977 4.266862 3.523896 4.825755 1.107225 5.665403 4.395206 4.759878 3.242287 5.564111 4.329909 5.391406 3.789200 2.586071 5.016214 5.726114 5.051018 0.000000 4.801242 3.577357 3.104998 2.167726 4.822786 4.146200 4.084345 1.106908 6.050022 5.450181 5.091324 4.368860 6.037618 5.436445 6.193064 3.136195 2.583901 4.477574 5.029828 3.939561 1.785346 0.000000 4.888822 2.888168 2.847293 2.188271 4.356109 2.802901 4.257977 1.104565 5.426567 4.866674 3.640561 2.889260 4.381390 3.773799 4.444056 2.549140 3.132095 4.820720 4.953418 4.445707 1.784991 1.786703 0.000000 2.758223 3.532315 4.368731 4.772454 2.196836 4.158033 4.382997 6.150389 1.107616 2.751540 4.465783 5.042207 5.516504 5.995619 6.205242 5.138955 4.749214 3.932738 4.253005 5.468691 6.459451 6.939378 6.412330 0.000000 3.441833 2.823307 3.753805 4.340511 2.198537 2.862435 4.202111 5.500815 1.104066 2.848822 2.817542 3.850254 3.767507 4.594845 4.564486 4.201759 4.728111 4.199565 3.967397 5.292573 5.899517 6.387503 5.464254 1.786068 0.000000 2.694482 2.817558 3.080619 3.983071 2.188648 3.589248 2.881408 5.387911 1.102816 3.502889 3.648085 4.836371 4.895443 5.837965 5.868140 3.737605 4.154791 2.733712 2.532187 3.964773 5.980662 6.039273 5.551987 1.793355 1.793174 0.000000 2.690970 2.806326 4.175493 3.266130 2.190424 3.321590 5.042022 4.022268 3.506146 1.103986 4.599021 3.199540 5.505310 4.400591 5.428506 4.947825 3.126399 4.669073 5.652665 5.864275 3.691535 4.937083 4.527366 3.768621 3.856688 4.348410 0.000000 2.683036 3.535606 4.856873 4.425888 2.187960 4.078048 5.364956 5.504796 2.779552 1.108205 5.011202 4.283153 5.921313 5.319088 6.058691 5.706643 4.220084 4.822729 5.714183 6.343161 5.368847 6.394882 5.940740 2.524683 3.207479 3.762578 1.791906 0.000000 3.430038 2.891098 4.427267 4.028643 2.210306 2.763744 5.354915 4.820249 2.821766 1.102648 3.667655 2.712518 4.350302 3.581242 4.318236 4.998384 4.261159 5.166746 5.649281 6.336340 4.689764 5.863097 4.955225 3.099796 2.682046 3.855128 1.794229 1.784317 0.000000 0.990774 3.311347 3.939882 3.752615 2.026082 4.563182 3.830733 5.156190 2.650818 2.566691 5.443703 5.266824 6.703014 6.560188 7.192025 5.003901 3.174402 2.959021 4.286543 4.684730 5.325242 5.734450 5.823952 2.516265 3.670273 2.986379 2.911676 2.368316 3.590206 0.000000 4.683705 2.744298 2.904331 3.919515 3.544443 2.174000 3.719037 4.613975 3.216233 4.509786 1.096562 3.427758 2.176780 3.912536 3.441412 2.564830 4.784286 4.388845 3.398925 4.509273 5.330135 5.357049 4.132465 4.257741 2.680986 3.095364 5.119511 5.318966 4.252003 5.366694 0.000000 4.429331 2.771454 4.013835 3.120169 3.441767 2.176977 5.419625 2.986415 4.567862 2.988716 3.428710 1.095815 3.914515 2.174111 3.440763 4.216491 3.720015 5.574361 5.983806 6.088485 2.610935 4.071035 2.893048 5.281862 4.410477 5.249237 2.605411 4.031030 2.688194 5.045610 4.334733 0.000000 6.862067 4.728248 5.166830 5.843601 5.506685 3.457140 6.175630 6.066561 5.176168 5.951507 2.176988 3.914905 1.096165 3.437294 2.180199 4.601058 6.820919 6.865177 5.861483 6.873177 6.569918 6.886866 5.259635 6.052705 4.268066 5.331359 6.510843 6.770653 5.264741 7.473325 2.503393 5.010643 0.000000 6.688979 4.740147 5.858127 5.331676 5.440780 3.455608 7.323958 4.928991 6.112780 4.899812 3.912201 2.175327 3.436988 1.096172 2.180090 5.684411 6.113161 7.675047 7.655600 7.994257 4.627745 5.927466 4.339365 6.817636 5.527306 6.815452 4.787806 5.815031 4.107915 7.245636 5.008616 2.498508 4.346690 0.000000 7.660937 5.473452 6.308619 6.389855 6.244767 3.955240 7.632270 6.198917 6.361028 6.114124 3.444247 3.444981 2.183061 2.183278 1.095917 5.846109 7.344666 8.196440 7.621914 8.321808 6.306576 7.126486 5.350917 7.140339 5.479456 6.858510 6.393163 6.981935 5.216167 8.240849 4.348372 4.346473 2.516250 2.515848 0.000000 C14H20O 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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,10,15,13,14,11,12,3,4,6,5,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13s14;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8654801 0.4596669 0.4234747 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= 8515 NPrTT= 42570 LenC2= 8124 LenP2D= 27411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.02D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.486782850382 -619.596436792721 -0.109653942339 -619.818604154505 -0.222167361784 -619.827154081719 -0.008549927214 -619.831674820702 -0.004520738983 -619.831724617070 -0.000049796369 -619.831732644315 -0.000008027244 -619.831734728823 -0.000002084509 -619.831606811427 0.000127917396 -619.831607404518 -0.000000593091 -619.831607279639 0.000000124879 -619.831607470787 -0.000000191148 -619.831607476762 -0.000000005975 -619.831607477071 -0.000000000309 -619.831607477109 -0.000000000038 -619.831607477133 -0.000000000023 -619.831607477 16 6.165150714747e+02 -3.517262641228e+03 1.242725107475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123600. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 2.52D+02 8.25D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 4.21D+01 1.35D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 1.56D-01 5.74D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 3.27D-05 5.94D-04. 48 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 1.05D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 9.96D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 7.02D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.864 -5.965 123.381 -1.779 -3.440 144.577 301.799 -15.967 188.012 1.242 -9.480 279.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2466.400S 2018-03-20T06:17:10.000+01:00 -18.75301 -9.96138 -9.90970 -9.90655 -9.90324 -9.90292 -9.90264 -9.89928 -9.89894 -9.89040 -9.88734 -9.88229 -9.88061 -9.87374 -9.86580 -0.92180 -0.78894 -0.76082 -0.70063 -0.67116 -0.67030 -0.63989 -0.61897 -0.61212 -0.55469 -0.54228 -0.53789 -0.49044 -0.47732 -0.44245 -0.42851 -0.41568 -0.40021 -0.39893 -0.38763 -0.37446 -0.36889 -0.36643 -0.35768 -0.34929 -0.34055 -0.33730 -0.33136 -0.32161 -0.31873 -0.31376 -0.30729 -0.29632 -0.29213 -0.27965 -0.26258 -0.23384 -0.22823 -0.22195 -0.20791 -0.20485 -0.03696 -0.03398 0.04600 0.08087 0.08850 0.09208 0.09463 0.10529 0.10829 0.11873 0.12554 0.13125 0.13331 0.13889 0.14018 0.14841 0.15144 0.15553 0.16067 0.17370 0.17851 0.18425 0.19047 0.19195 0.19474 0.20009 0.20756 0.21061 0.22126 0.22804 0.23280 0.23623 0.25128 0.26152 0.26464 0.27014 0.27226 0.27567 0.29233 0.30005 0.30997 0.31665 0.32494 0.33069 0.34266 0.34616 0.35872 0.36289 0.36935 0.37470 0.38203 0.38755 0.40336 0.40778 0.41023 0.42050 0.42860 0.43505 0.44292 0.46033 0.46677 0.47838 0.48047 0.49785 0.51884 0.52246 0.53966 0.54571 0.57419 0.58206 0.58592 0.61113 0.61827 0.62512 0.63736 0.64963 0.67134 0.68411 0.71491 0.73589 0.77476 0.79025 0.86107 0.87265 0.88482 0.90972 0.92064 0.92578 0.93696 0.95234 0.96411 0.97832 0.99919 1.02917 1.03706 1.05316 1.06421 1.08283 1.09768 1.11025 1.11126 1.13411 1.14677 1.15913 1.16616 1.19467 1.20335 1.21550 1.23041 1.25357 1.27460 1.30842 1.31414 1.36609 1.37246 1.42093 1.42854 1.52395 1.75289 22.33733 22.49783 22.55749 22.56425 22.59436 22.61335 22.63832 22.65171 22.67904 22.69069 22.69649 22.70871 22.72525 22.79473 41.54310 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 O C 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 H H H H H H -0.486022 0.219514 -0.183739 -0.219823 0.217366 0.342632 -0.772974 -0.749943 -0.754101 -0.748140 -0.412538 -0.375131 -0.247942 -0.262207 -0.241718 0.221380 0.274251 0.269037 0.197595 0.209569 0.205549 0.217978 0.225346 0.197933 0.241249 0.250221 0.232439 0.199090 0.242741 0.335758 0.245980 0.231445 0.224408 0.225500 0.227298 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 O C C C C C C C C C C C C C C -0.150265 0.219514 0.037641 0.054429 0.217366 0.342632 -0.096774 -0.101069 -0.064699 -0.073870 -0.166558 -0.143686 -0.023534 -0.036707 -0.014420 0.00000 1.48563420e-01 -6.29093065e-01 -1.06810672e-01 1.77863659e+02 -5.96483035e+00 1.23381349e+02 -1.77864811e+00 -3.43965212e+00 1.44576551e+02 -8.9642 -3.1450 -0.0005 0.0001 0.0002 14.2967 59.2332 75.5362 91.4479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.2201 75.5033 91.4302 117.6627 159.1925 194.3585 196.1575 201.8058 218.1659 225.9489 246.6895 266.2808 278.9675 285.8412 293.2695 316.9858 327.1849 353.0537 412.0502 412.9329 424.8601 483.8068 530.9596 540.4334 586.2651 616.8963 659.6081 713.3947 757.5231 792.7736 801.8931 816.7326 860.2199 881.4564 908.2236 910.3835 924.1743 961.5802 981.7881 991.3106 993.1852 996.2547 1000.7885 1026.6691 1040.8124 1067.6292 1081.9050 1102.4579 1103.2286 1105.7787 1151.6176 1166.2826 1170.8254 1171.5058 1186.9394 1198.2756 1219.3278 1283.3216 1310.6520 1323.3062 1338.7171 1370.2935 1374.0096 1385.9551 1390.4173 1392.9271 1425.6568 1433.1282 1454.6155 1466.1156 1470.4983 1471.4849 1474.7361 1478.7876 1484.0207 1485.0185 1491.1757 1583.3598 1610.5672 2966.0808 2967.4901 2972.7663 2977.3055 3040.7371 3048.4332 3062.2645 3063.0788 3069.7149 3071.5202 3098.2409 3101.9001 3111.2721 3118.3852 3124.0636 3127.0409 3137.8387 3146.1346 3161.4157 3555.7704 3.4092 3.6882 3.8782 3.2014 2.8019 1.3056 1.1183 2.2510 1.4302 1.3671 1.1259 3.0679 1.4996 2.9992 2.1589 2.2748 2.8976 3.3949 2.7703 2.9045 3.3669 3.0931 3.3110 3.2287 2.8857 6.3031 5.1992 1.7166 2.2378 2.6095 2.4947 3.9376 1.2463 2.0877 1.5323 2.5798 1.4018 1.3061 1.3715 2.1470 2.2056 1.3370 1.4524 2.1181 1.6222 1.6041 1.5336 1.9132 1.9907 1.8570 2.0270 2.2648 1.0538 1.8824 1.1265 3.1856 1.8693 2.0306 1.4029 1.6970 1.5079 6.1980 1.2296 1.2179 1.2280 1.2115 2.5160 2.2864 1.0500 1.0540 1.0506 1.0623 1.0706 1.1307 1.0633 2.0570 1.0559 5.9888 6.1018 1.0375 1.0376 1.0389 1.0383 1.0979 1.0984 1.0873 1.0952 1.0954 1.0978 1.1001 1.0997 1.0962 1.0843 1.0873 1.0878 1.0921 1.0959 1.1014 1.0659 0.0070 0.0124 0.0191 0.0261 0.0418 0.0291 0.0254 0.0540 0.0401 0.0411 0.0404 0.1282 0.0688 0.1444 0.1094 0.1347 0.1828 0.2493 0.2771 0.2918 0.3581 0.4266 0.5500 0.5556 0.5844 1.4133 1.3328 0.5147 0.7566 0.9663 0.9452 1.5475 0.5433 0.9557 0.7447 1.2598 0.7054 0.7115 0.7789 1.2431 1.2819 0.7818 0.8571 1.3154 1.0354 1.0773 1.0577 1.3701 1.4275 1.3378 1.5839 1.8150 0.8511 1.5221 0.9351 2.6950 1.6374 1.9704 1.4199 1.7509 1.5922 6.8570 1.3677 1.3784 1.3988 1.3849 3.0130 2.7668 1.3090 1.3348 1.3385 1.3552 1.3718 1.4569 1.3797 2.6727 1.3834 8.8461 9.3254 5.3778 5.3834 5.4091 5.4230 5.9807 6.0140 6.0072 6.0542 6.0816 6.1019 6.2217 6.2343 6.2521 6.2122 6.2521 6.2674 6.3357 6.3913 6.4855 7.9405 0.8677 0.0542 0.3116 0.7881 0.2527 4.2159 3.5175 0.7730 29.6921 2.8181 75.2957 1.8848 1.4970 1.1521 5.5186 1.2337 2.8940 2.0332 0.7427 1.1182 4.6410 4.9277 6.6037 11.9668 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