Gaussian 09 GINC-KIMIK2029 CBGUSER 000144778 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,20,8,11,12,9,10,18,19,15,16,7,6,17,5,13,14,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s7;s5;s5;s6s9;s6s10;s2;s2s4s6;s13;s13;s3;s15s17;s16s17;s8;s20;s3;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29327.inp" -scrdir="/scratch/" chk=000144778.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144778 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 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 5 7 13 14 17 22 14 9 10 11 12 14 8 23 24 20 25 26 11 27 12 28 29 30 15 16 18 31 19 32 18 19 33 34 21 35 36 37 38 39 40 1.3703 1.4217 1.3975 1.3929 1.3613 1.4267 1.2386 1.3901 1.3901 1.3948 1.3949 1.4544 1.5241 1.0962 1.0985 1.5018 1.0958 1.0969 1.395 1.0856 1.3949 1.0863 1.0871 1.0868 1.3768 1.3769 1.3949 1.0854 1.3949 1.0855 1.3949 1.3947 1.0866 1.0846 1.3377 1.0869 1.0843 1.0845 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 17 1 1 9 11 11 12 1 1 1 8 8 23 7 7 7 20 20 25 5 5 11 5 5 12 6 6 9 6 6 10 2 2 15 2 2 4 13 13 18 13 13 19 3 3 18 15 15 17 16 16 17 8 8 21 20 20 36 3 3 3 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 7 14 22 9 10 10 12 14 14 8 23 24 23 24 24 20 25 26 25 26 26 11 27 27 12 28 28 9 29 29 10 30 30 15 16 16 4 6 6 18 31 31 19 32 32 18 19 19 17 33 33 17 34 34 21 35 35 36 37 37 38 39 40 39 40 40 116.7981 114.1078 117.0605 119.6743 119.6572 120.6684 119.9972 119.9657 120.0371 109.671 108.969 112.0431 109.2619 107.8544 109.0005 111.7859 109.4929 109.1566 108.8602 110.0209 107.4227 119.6716 122.6509 117.6523 119.6652 120.537 119.7976 119.9948 120.914 119.0908 120.0028 121.6626 118.3296 118.6792 118.6821 122.6387 124.684 110.9413 124.3708 118.6777 121.3003 120.0221 118.6834 121.2322 120.0845 119.9931 120.0063 120.0007 120.0019 119.6636 120.3345 119.9977 116.1548 123.8474 124.0389 117.3613 118.5924 121.5785 120.413 118.0084 111.5614 111.5545 107.1686 112.2741 106.9628 106.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 14 14 13 13 22 22 17 17 17 1 1 10 10 1 1 9 9 12 12 14 14 11 11 14 14 11 11 12 12 1 1 1 23 23 23 24 24 24 7 7 25 25 26 26 5 5 27 27 5 5 28 28 2 2 16 16 2 2 15 15 13 13 31 31 13 13 32 32 3 3 19 19 3 3 18 18 8 8 35 35 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 5 5 7 7 7 13 13 14 14 17 17 22 22 22 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 9 10 8 23 24 15 16 4 6 18 19 38 39 40 11 27 11 27 12 28 12 28 9 29 9 29 10 30 10 30 2 4 2 4 20 25 26 20 25 26 20 25 26 21 35 21 35 21 35 6 29 6 29 6 30 6 30 18 31 18 31 19 32 19 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 36 37 36 37 -30.0078 150.0827 -150.3789 90.0619 -30.6417 89.999 -90.005 -0.6923 -179.9973 -179.9959 -0.0168 63.2354 -63.2265 -179.9943 -179.908 -1.7791 0.0006 178.1295 179.907 0.0847 -0.0016 -179.824 0.0029 -179.7747 179.9679 0.1903 -0.0039 179.1693 -179.9689 -0.7956 149.3092 -29.9985 -30.7258 149.9665 61.5277 -177.757 -60.4208 -179.0928 -58.3774 58.9588 -60.7402 59.9751 177.3113 -122.3773 58.6308 116.5397 -62.4522 -0.9269 -179.9188 -0.0013 179.7804 -178.2228 1.5589 0.0033 -179.1973 179.8269 0.6264 -179.9975 0.0335 0.0067 -179.9623 -179.9978 -0.0417 -0.002 179.9541 -0.0104 179.9993 179.959 -0.0313 0.0011 179.9933 -179.9555 0.0367 179.9887 -0.021 0.0096 179.9999 -179.984 0.0244 -0.0049 -179.9965 0.5579 -179.5171 179.5382 -0.5368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 10777 LenP2D= 33810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.12D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00308 0.00483 0.00679 0.00817 0.01356 0.01648 0.01847 0.01922 0.01976 0.02120 0.02154 0.02157 0.02158 0.02168 0.02171 0.02175 0.02181 0.02192 0.02199 0.02213 0.02220 0.02236 0.02264 0.02306 0.02337 0.02496 0.02697 0.02922 0.02933 0.04121 0.05460 0.05543 0.05703 0.06434 0.09520 0.10091 0.10707 0.11173 0.13001 0.13657 0.14641 0.15736 0.15955 0.15991 0.16000 0.16001 0.16003 0.16005 0.16009 0.16026 0.16043 0.16079 0.16147 0.16149 0.21287 0.21678 0.22025 0.22050 0.22350 0.22970 0.23054 0.23297 0.24018 0.24134 0.24507 0.24799 0.25180 0.25728 0.26256 0.28696 0.29918 0.30925 0.32364 0.33865 0.33997 0.34066 0.34203 0.34212 0.34237 0.34297 0.34899 0.35159 0.35180 0.35215 0.35259 0.35271 0.35345 0.35400 0.35475 0.35520 0.35574 0.36374 0.38578 0.40668 0.42219 0.42606 0.42721 0.43444 0.44257 0.46054 0.46229 0.46587 0.46621 0.46682 0.47250 0.47999 0.48992 0.49968 0.53744 0.55138 0.58390 0.74615 0.88144 RFO step: Lambda=-2.72957050D-07. 1 2 0.00091705 0.00000065 0.00000041 0.00000025 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 R38 R39 R40 R41 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 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 2.63627 2.78955 2.69744 2.66557 2.65352 2.76745 2.37415 2.68507 2.68471 2.68011 2.69054 2.80380 2.90003 2.09580 2.09740 2.86365 2.09946 2.08809 2.65918 2.06641 2.64922 2.06714 2.06940 2.06493 2.67692 2.66912 2.65137 2.06737 2.67426 2.05973 2.68150 2.67440 2.06688 2.06714 2.56045 2.08243 2.07302 2.07045 2.09307 2.09300 2.07842 2.06451 2.18447 2.04878 2.17416 2.01202 2.09701 2.07815 2.05853 2.14651 1.87302 1.90787 1.91154 1.93378 1.93684 1.90049 1.98163 1.86369 1.90669 1.91041 1.92756 1.86958 2.08230 2.11585 2.08503 2.09458 2.06736 2.12123 2.11229 2.06666 2.10424 2.10204 2.08060 2.10055 1.97513 2.20250 2.10555 2.16652 1.93192 2.18475 2.09552 2.07724 2.11043 2.07868 2.10040 2.10410 2.01132 2.17972 2.09215 2.09214 2.11691 2.07413 2.10234 2.06689 2.11395 2.18357 2.01971 2.07984 2.12197 2.12234 2.03883 1.94331 1.94298 1.83512 1.91193 1.91440 1.91471 -0.01247 3.13028 -3.10570 1.07921 -1.00166 -3.13237 0.01232 0.00390 -3.13816 3.13827 -0.00353 1.07220 -1.06682 -3.13901 3.14097 -0.00210 -0.00183 3.13828 3.14145 -0.00310 0.00096 3.13959 0.00023 -3.14089 -3.14045 0.00161 -0.00113 -3.14100 3.13951 -0.00037 -3.13617 0.00495 0.00637 -3.13569 1.18512 -2.99105 -0.97474 -3.01635 -0.90934 1.10698 -0.90281 1.20420 -3.06267 -2.23813 0.91567 1.96456 -1.16482 -0.08969 3.06411 0.00123 -3.14083 -3.13891 0.00221 0.00053 3.14039 -3.13801 0.00185 -3.13897 0.00247 -0.00028 3.14115 3.13832 -0.00469 0.00004 3.14021 0.00025 -3.14159 -3.14119 0.00017 0.00024 -3.14158 -3.13993 0.00143 3.14142 0.00006 0.00003 -3.14133 3.14154 0.00018 -0.00027 3.14156 0.02699 -3.12473 -3.12720 0.00427 -0.00004 -0.00007 -0.00003 0.00014 -0.00001 -0.00004 -0.00011 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00005 0.00000 0.00001 0.00001 -0.00004 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00023 0.00006 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00010 0.00000 0.00011 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00015 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00003 0.00007 -0.00003 -0.00007 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00000 -0.00006 0.00001 0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 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0.00010 0.00019 0.00011 0.00013 0.00022 0.00002 0.00003 0.00012 0.00132 0.00143 0.00134 0.00145 0.00124 0.00134 -0.00005 -0.00002 0.00003 0.00005 -0.00001 0.00025 -0.00013 0.00013 -0.00045 -0.00026 0.00024 0.00043 0.00050 0.00086 -0.00030 0.00006 0.00006 0.00014 -0.00013 -0.00005 0.00004 0.00011 -0.00031 -0.00025 -0.00014 -0.00022 -0.00031 -0.00039 0.00007 0.00001 0.00026 0.00019 -0.00026 0.00013 -0.00037 0.00002 -0.00006 -0.00017 0.00009 0.00045 -0.00005 -0.00013 -0.00015 0.00002 0.00000 0.00008 -0.00002 -0.00001 0.00001 0.00005 0.00009 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00016 0.00010 0.00011 0.00000 0.00002 -0.00002 -0.00012 0.00015 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00007 -0.00044 0.00017 0.00003 -0.00001 -0.00002 -0.00005 -0.00005 0.00010 -0.00008 0.00000 0.00011 0.00018 0.00003 -0.00023 -0.00022 0.00006 0.00002 0.00009 0.00000 0.00006 -0.00003 0.00007 -0.00005 0.00004 0.00007 -0.00011 0.00005 0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00009 -0.00006 -0.00003 -0.00016 -0.00018 0.00034 0.00004 0.00021 -0.00025 -0.00001 0.00024 -0.00023 0.00006 0.00001 -0.00008 0.00005 -0.00019 0.00014 0.00002 -0.00004 0.00002 0.00007 -0.00007 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00011 0.00008 -0.00004 0.00001 -0.00010 0.00022 0.00002 -0.00038 -0.00055 -0.00034 0.00013 -0.00070 -0.00084 -0.00037 0.00101 0.00116 -0.00038 -0.00037 -0.00035 -0.00014 -0.00025 0.00007 -0.00004 0.00014 0.00023 -0.00005 0.00004 -0.00007 -0.00008 0.00002 0.00001 0.00008 -0.00016 -0.00001 -0.00025 -0.00055 -0.00008 -0.00046 0.00002 0.00013 0.00015 0.00026 0.00018 0.00020 0.00031 0.00003 0.00005 0.00016 0.00152 0.00157 0.00152 0.00157 0.00139 0.00144 -0.00001 0.00001 0.00010 0.00011 -0.00003 0.00022 -0.00012 0.00012 -0.00045 -0.00030 0.00033 0.00047 0.00055 0.00080 -0.00034 -0.00008 0.00002 0.00012 -0.00014 -0.00004 0.00001 0.00019 -0.00025 -0.00007 -0.00020 -0.00029 -0.00034 -0.00044 0.00017 -0.00001 0.00033 0.00015 -0.00027 0.00007 -0.00033 0.00002 2.63622 2.78938 2.69753 2.66602 2.65347 2.76732 2.37400 2.68508 2.68470 2.68019 2.69052 2.80379 2.90004 2.09586 2.09749 2.86367 2.09941 2.08812 2.65919 2.06641 2.64922 2.06715 2.06941 2.06493 2.67676 2.66923 2.65148 2.06738 2.67429 2.05971 2.68138 2.67454 2.06689 2.06718 2.56045 2.08245 2.07301 2.07045 2.09309 2.09302 2.07844 2.06444 2.18403 2.04895 2.17419 2.01201 2.09699 2.07810 2.05848 2.14661 1.87294 1.90786 1.91164 1.93395 1.93687 1.90027 1.98141 1.86374 1.90671 1.91050 1.92757 1.86964 2.08228 2.11592 2.08499 2.09463 2.06743 2.12112 2.11233 2.06666 2.10419 2.10205 2.08062 2.10052 1.97522 2.20244 2.10552 2.16636 1.93174 2.18509 2.09556 2.07745 2.11017 2.07867 2.10064 2.10387 2.01139 2.17973 2.09207 2.09219 2.11672 2.07427 2.10236 2.06686 2.11397 2.18364 2.01964 2.07984 2.12196 2.12232 2.03886 1.94325 1.94309 1.83521 1.91189 1.91441 1.91461 -0.01224 3.13030 -3.10609 1.07866 -1.00200 -3.13224 0.01162 0.00306 -3.13853 3.13928 -0.00237 1.07181 -1.06719 -3.13936 3.14083 -0.00235 -0.00176 3.13824 3.14159 -0.00286 0.00091 3.13964 0.00017 -3.14098 -3.14043 0.00162 -0.00104 -3.14116 3.13950 -0.00062 -3.13672 0.00487 0.00591 -3.13568 1.18525 -2.99091 -0.97448 -3.01617 -0.90914 1.10729 -0.90278 1.20425 -3.06251 -2.23662 0.91724 1.96608 -1.16325 -0.08830 3.06555 0.00122 -3.14083 -3.13881 0.00232 0.00051 3.14061 -3.13813 0.00197 -3.13942 0.00217 0.00005 -3.14156 3.13887 -0.00389 -0.00030 3.14013 0.00026 -3.14147 -3.14132 0.00013 0.00025 -3.14140 -3.14018 0.00136 3.14123 -0.00023 -0.00031 3.14142 -3.14148 0.00017 0.00005 -3.14149 0.02672 -3.12466 -3.12752 0.00428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000029 0.004893 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.214129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 17 17 18 19 20 20 21 21 22 22 22 5 7 13 14 17 22 14 9 10 11 12 14 8 23 24 20 25 26 11 27 12 28 29 30 15 16 18 31 19 32 18 19 33 34 21 35 36 37 38 39 40 1.3951 1.4762 1.4274 1.4106 1.4042 1.4645 1.2563 1.4209 1.4207 1.4183 1.4238 1.4837 1.5346 1.1091 1.1099 1.5154 1.111 1.105 1.4072 1.0935 1.4019 1.0939 1.0951 1.0927 1.4166 1.4124 1.403 1.094 1.4152 1.09 1.419 1.4152 1.0937 1.0939 1.3549 1.102 1.097 1.0956 1.1076 1.1076 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 5 13 17 1 1 9 11 11 12 1 1 1 8 8 23 7 7 7 20 20 25 5 5 11 5 5 12 6 6 9 6 6 10 2 2 15 2 2 4 13 13 18 13 13 19 3 3 18 15 15 17 16 16 17 8 8 21 20 20 36 3 3 3 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 7 14 22 9 10 10 12 14 14 8 23 24 23 24 24 20 25 26 25 26 26 11 27 27 12 28 28 9 29 29 10 30 30 15 16 16 4 6 6 18 31 31 19 32 32 18 19 19 17 33 33 17 34 34 21 35 35 36 37 37 38 39 40 39 40 40 118.2879 125.161 117.3866 124.57 115.2803 120.1496 119.0691 117.945 122.9858 107.3159 109.3126 109.523 110.7972 110.9729 108.8903 113.5392 106.7813 109.2451 109.4583 110.4412 107.1189 119.3073 121.229 119.4637 120.0109 118.4512 121.5377 121.0251 118.4107 120.5642 120.4379 119.2095 120.3525 113.1666 126.1942 120.639 124.1324 110.6907 125.1769 120.0643 119.0172 120.9185 119.0996 120.3441 120.5562 115.2403 124.8886 119.8712 119.8708 121.2902 118.839 120.4551 118.4243 121.1206 125.1094 115.7208 119.1662 121.5798 121.6014 116.8164 111.3433 111.3247 105.1449 109.5458 109.687 109.7049 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 7 7 5 5 5 14 14 13 13 22 22 17 17 17 1 1 10 10 1 1 9 9 12 12 14 14 11 11 14 14 11 11 12 12 1 1 1 23 23 23 24 24 24 7 7 25 25 26 26 5 5 27 27 5 5 28 28 2 2 16 16 2 2 15 15 13 13 31 31 13 13 32 32 3 3 19 19 3 3 18 18 8 8 35 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 5 5 7 7 7 13 13 14 14 17 17 22 22 22 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 9 10 8 23 24 15 16 4 6 18 19 38 39 40 11 27 11 27 12 28 12 28 9 29 9 29 10 30 10 30 2 4 2 4 20 25 26 20 25 26 20 25 26 21 35 21 35 21 35 6 29 6 29 6 30 6 30 18 31 18 31 19 32 19 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 36 37 36 -0.7143 179.3518 -177.9436 61.8344 -57.3909 -179.4717 0.7059 0.2236 -179.8033 179.8099 -0.2021 61.4324 -61.1245 -179.8519 179.9643 -0.1204 -0.1048 179.8104 179.9919 -0.1774 0.0548 179.8855 0.0133 -179.96 -179.9346 0.0921 -0.0645 -179.9662 179.8807 -0.0211 -179.6891 0.2836 0.3652 -179.6621 67.9023 -171.3748 -55.8483 -172.8241 -52.1012 63.4253 -51.7275 68.9954 -175.4781 -128.2357 52.4638 112.5612 -66.7393 -5.1391 175.5604 0.0706 -179.9566 -179.8461 0.1267 0.0305 179.9311 -179.7949 0.1058 -179.8495 0.1414 -0.0161 -180.0252 179.8124 -0.2688 0.0022 179.921 0.0141 -179.9997 -179.9767 0.0096 0.0136 -179.9995 -179.905 0.0819 179.9902 0.0037 0.0016 180.0151 -180.0031 0.0104 -0.0156 -180.0022 1.5466 -179.0339 -179.1751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 280.19019999999983 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S 1.13220 0.85947 0.93734 0.89023 1.01062 1.30721 1.15883 0.17460 0.43270 0.33442 1.13229 0.85933 0.94290 0.90801 1.05020 1.13184 1.27758 0.22539 0.30605 0.47236 1.13220 0.85947 0.93893 0.88102 1.01664 1.31159 1.14676 0.18000 0.46897 0.30071 1.13251 0.85915 0.97504 0.85623 1.26134 1.10670 1.01738 0.36931 0.26943 0.36554 1.17440 0.81396 0.78145 0.25297 0.78444 0.91900 0.86174 -0.04870 -0.03067 0.11167 1.17422 0.81389 0.75390 0.41668 0.90188 0.90595 0.85668 -0.07977 -0.10091 0.06836 1.17433 0.81418 0.74666 0.59929 0.86687 0.92857 0.82502 0.06386 0.15366 0.11485 1.17422 0.81415 0.72770 0.65555 0.88254 0.87884 0.93868 0.12753 0.09187 0.21263 1.17426 0.81407 0.74761 0.52061 0.93848 0.88246 0.84508 0.04362 0.17165 0.23063 1.17430 0.81406 0.74890 0.53755 0.92662 0.88445 0.84125 0.04087 0.18960 0.22496 1.17436 0.81393 0.75253 0.56614 0.92977 0.88185 0.81234 0.08230 0.16503 0.20861 1.17437 0.81397 0.75540 0.54462 0.93724 0.87499 0.81263 0.07602 0.14409 0.19174 1.17431 0.81395 0.77240 0.28107 0.75091 0.86877 0.97069 -0.08308 0.18947 -0.16846 1.17455 0.81377 0.80400 0.24100 0.92757 0.80922 0.74440 0.11025 0.09760 0.18304 1.17433 0.81405 0.75327 0.52234 0.93541 0.77557 0.93633 0.07489 0.23239 0.12331 1.17432 0.81400 0.75118 0.53585 0.93175 0.77467 0.94136 0.08879 0.22805 0.14398 1.17438 0.81402 0.77894 0.25828 0.78098 0.82323 0.96893 -0.03735 0.18818 -0.09875 1.17430 0.81412 0.74916 0.52553 0.92085 0.79348 0.93572 0.03663 0.24276 0.14055 1.17426 0.81411 0.74750 0.51375 0.93157 0.80587 0.92721 0.05538 0.28443 0.10350 1.17447 0.81416 0.76318 0.42125 0.79288 0.90308 0.88954 0.18233 -0.03606 0.11066 1.17443 0.81426 0.75792 0.56567 0.79742 0.94091 0.88832 0.26512 0.18267 0.20048 1.17427 0.81430 0.74861 0.67959 0.89818 0.97232 0.79774 0.19207 0.18138 0.10699 0.52180 0.25732 0.51826 0.27213 0.51299 0.27814 0.51457 0.25946 0.51960 0.22075 0.51456 0.22425 0.51596 0.21767 0.51604 0.21797 0.51577 0.23067 0.51679 0.23573 0.51492 0.23085 0.51968 0.22789 0.52132 0.26116 0.51812 0.25528 0.51825 0.26271 0.51653 0.25792 0.51668 0.26089 0.51643 0.23243 -1.1331 0.6195 0.3309 1.3331 -97.3350 -131.8757 -120.2292 9.5173 18.8572 4.0067 19.1449 -15.3957 -3.7492 9.5173 18.8572 4.0067 134.4333 1.1400 -6.6006 -31.7488 -41.2249 71.7483 28.3267 4.0545 -2.4187 -13.3550 -14493.5610 -902.4946 -566.8441 334.2112 667.6970 16.0155 2.2366 -70.9709 -14.0223 -2880.9458 -2711.4193 -251.1891 93.5579 -8.7150 8.7307 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 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,8,11,12,9,10,18,19,15,16,7,6,17,5,13,14,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s7;s5;s5;s6s9;s6s10;s2;s2s4s6;s13;s13;s3;s15s17;s16s17;s8;s20;s3;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361845 0.000000 11.968686 5.636466 0.000000 6.502361 2.357288 6.656912 0.000000 1.395056 5.026115 10.656130 5.117787 0.000000 4.225572 2.381172 7.975132 2.434658 2.833774 0.000000 1.476166 7.449457 13.085848 7.188094 2.465176 5.152839 0.000000 2.425422 8.761523 14.382608 8.674672 3.739238 6.543894 1.534628 0.000000 2.492894 4.840441 10.415650 4.287887 1.420875 2.459443 2.903783 4.410057 0.000000 2.378507 4.162003 9.678594 4.885967 1.420686 2.452517 3.738522 4.791415 2.462718 0.000000 3.749897 3.690886 9.141257 2.881001 2.440585 1.418254 4.309892 5.808282 1.407180 2.823236 0.000000 3.676018 2.760098 8.304031 3.718835 2.444588 1.423775 4.907918 6.099891 2.835557 1.401906 2.449646 0.000000 7.788685 1.427426 4.220433 2.940271 6.452656 3.758712 8.869139 10.188737 6.209426 5.566579 4.981124 4.167350 0.000000 5.709104 1.410558 6.654316 1.256345 4.316478 1.483708 6.596313 8.013351 3.793696 3.830449 2.486979 2.555135 2.519173 0.000000 8.415929 2.373852 3.682881 4.326360 7.166058 4.719131 9.628590 10.840770 7.162838 6.073855 6.061932 4.743102 1.416566 3.721933 0.000000 8.723670 2.532528 3.774025 2.885800 7.344042 4.524588 9.667347 11.067612 6.858909 6.641554 5.510425 5.248062 1.412439 3.073873 2.457841 0.000000 10.586500 4.240172 1.404182 5.310743 9.264502 6.571487 11.687958 12.995724 9.011525 8.316175 7.741075 6.931980 2.819433 5.254210 2.442377 2.456789 0.000000 9.818886 3.683961 2.384227 5.335167 8.564259 6.060969 11.024935 12.243648 8.516951 7.475613 7.364105 6.145453 2.442657 4.943761 1.403047 2.839270 1.418990 0.000000 10.091952 3.790736 2.499587 4.258138 8.721581 5.917591 11.067811 12.453840 8.271683 7.950170 6.925581 6.548734 2.437589 4.482113 2.822649 1.415159 1.415229 2.452912 0.000000 3.015849 9.140072 14.682575 9.229226 4.296524 7.040467 2.551272 1.515379 5.110261 5.137203 6.442887 6.462674 10.550282 8.498698 11.111818 11.489286 13.315959 12.502638 12.847753 0.000000 3.776766 9.697979 15.124106 10.071845 5.067396 7.771747 3.686749 2.548333 6.096681 5.620446 7.371005 6.982519 11.086012 9.225486 11.494144 12.131605 13.789859 12.867675 13.447954 1.354931 0.000000 12.901789 6.543842 1.464473 7.123053 11.549455 8.775502 13.927783 15.287974 11.155171 10.685200 9.815469 9.288261 5.122293 7.361972 4.892042 4.305441 2.451174 3.724819 2.890685 15.636753 16.165231 0.000000 2.119421 7.512522 13.114544 7.058374 2.767877 5.189349 1.109052 2.189451 2.874780 4.086775 4.221810 5.119946 8.908583 6.571375 9.740964 9.625466 11.715355 11.121978 11.030287 3.504633 4.608437 13.899784 0.000000 2.122733 7.469169 13.066680 7.000708 2.740327 5.142814 1.109899 2.192318 2.825530 4.064434 4.168609 5.086263 8.862775 6.520658 9.704303 9.569841 11.667518 11.083088 10.974842 2.767196 4.042115 13.845658 1.805248 0.000000 3.368593 9.580648 15.216722 9.277479 4.571410 7.289354 2.138663 1.110986 4.993195 5.744375 6.397491 6.994747 11.002391 8.728034 11.732727 11.800747 13.820374 13.132737 13.202979 2.156925 3.212120 16.064475 2.431105 2.547478 0.000000 2.625044 8.888597 14.460819 8.984456 3.968875 6.769674 2.166541 1.104972 4.814125 4.836437 6.169487 6.185042 10.309033 8.243800 10.872606 11.257147 13.089138 12.271113 12.621602 2.164931 2.683274 15.419126 2.540001 3.096779 1.782684 0.000000 2.787584 5.809596 11.306629 4.932495 2.196748 3.443670 2.601573 4.125299 1.093495 3.460962 2.165552 3.928976 7.135868 4.652321 8.162173 7.662663 9.906015 9.493405 9.076935 4.952214 6.097666 11.967599 2.386839 2.334172 4.483140 4.667993 0.000000 2.555216 4.824597 10.123102 5.861308 2.166950 3.453977 4.029345 4.769934 3.442306 1.093882 3.916757 2.183154 6.163566 4.733560 6.451390 7.353496 8.805039 7.828736 8.593015 4.949277 5.171438 11.224922 4.506147 4.496454 5.816519 4.657498 4.352229 0.000000 4.661301 4.037391 9.136866 2.535020 3.440060 2.165302 4.982958 6.514607 2.178653 3.918114 1.095078 3.434521 5.144196 2.657403 6.378948 5.390596 7.762286 7.584243 6.782990 7.204144 8.226459 9.656328 4.768145 4.710079 6.969601 6.947584 2.501907 5.011750 0.000000 4.547354 2.399837 7.607027 4.034471 3.438451 2.177064 5.871571 6.960131 3.928219 2.169684 3.436963 1.092711 3.661882 2.780050 3.951537 4.919491 6.280029 5.344528 6.099010 7.225163 7.592997 8.698945 6.121686 6.091227 7.909822 6.962057 5.021592 2.526260 4.330323 0.000000 7.920706 2.533881 4.561006 4.799289 6.763572 4.625040 9.221002 10.333875 6.972981 5.543677 6.032745 4.321825 2.169557 3.942279 1.094007 3.439549 3.441464 2.177787 3.916465 10.544774 10.820854 5.863014 9.399729 9.372173 11.279426 10.302240 8.025396 5.760896 6.527472 3.374113 0.000000 8.514000 2.813957 4.673324 2.203904 7.119088 4.296515 9.319274 10.776131 6.439512 6.617698 5.042726 5.276107 2.176807 2.818226 3.445641 1.089960 3.446337 3.929218 2.181518 11.261679 12.010698 4.965210 9.214485 9.152418 11.430668 11.032477 7.131942 7.449767 4.729366 5.172149 4.336823 0.000000 10.437177 4.555156 2.564376 6.372817 9.244430 6.892297 11.708845 12.855613 9.324672 8.064412 8.243082 6.801043 3.443096 5.886409 2.181481 3.932831 2.169573 1.093747 3.435927 13.057742 13.324034 4.025517 11.847807 11.814450 13.786967 12.829142 10.335834 8.289657 8.542510 5.897199 2.533232 5.022790 0.000000 10.856323 4.684459 2.792079 4.693442 9.469309 6.637587 11.746202 13.174469 8.891579 8.802385 7.507004 7.409709 3.420821 5.161684 3.916406 2.161706 2.190822 3.452143 1.093885 13.605074 14.271149 2.589506 11.660526 11.599639 13.870473 13.384686 9.615972 9.508822 7.218162 7.051309 5.010100 2.490075 4.348073 0.000000 3.414494 9.177875 14.681222 9.118132 4.494262 7.063328 2.838481 2.227140 5.110417 5.399650 6.389143 6.620438 10.565303 8.469348 11.191542 11.431898 13.315262 12.567024 12.790213 1.101975 2.122615 15.582718 3.839172 2.600466 2.617000 3.125622 4.870400 5.346917 7.062120 7.419464 10.687268 11.153134 13.161663 13.503774 0.000000 3.972442 9.870666 15.257234 10.379060 5.295727 8.013436 4.025428 2.817686 6.432027 5.731220 7.696745 7.122557 11.253833 9.474556 11.589065 12.354643 13.935909 12.958176 13.654681 2.143829 1.096997 16.342769 4.800394 4.624454 3.507192 2.495672 6.500168 5.157258 8.602009 7.667130 10.861599 12.284563 13.367205 14.512126 3.111439 0.000000 4.587003 10.167472 15.477125 10.618950 5.772409 8.343212 4.573936 3.544608 6.799125 6.213294 8.009815 7.519846 11.521596 9.756524 11.874517 12.583234 14.167490 13.221855 13.869351 2.142904 1.095634 16.536960 5.564134 4.752879 4.136794 3.775605 6.837163 5.715195 8.865189 8.060261 11.178930 12.496207 13.639874 14.703675 2.466267 1.867688 0.000000 12.851021 6.557074 2.133585 6.924428 11.487206 8.695584 13.823632 15.206656 11.021589 10.690418 9.665042 9.295210 5.175818 7.261804 5.124436 4.228075 2.776032 4.095823 2.877480 15.506592 16.079107 1.107606 13.829650 13.653985 15.959253 15.416255 11.792569 11.281069 9.441949 8.774020 6.132737 4.757094 4.524571 2.383062 15.375174 16.329997 16.414137 0.000000 12.852783 6.553850 2.133326 6.914985 11.487572 8.692580 13.825286 15.215855 11.017870 10.693355 9.659420 9.296908 5.171890 7.256328 5.120290 4.225146 2.773547 4.092199 2.875602 15.668607 16.250209 1.107567 13.709526 13.771319 15.949925 15.326534 11.786798 11.287231 9.432659 8.778418 6.128380 4.754137 4.521162 2.383369 15.643457 16.402598 16.688777 1.809513 0.000000 13.890826 7.529764 2.048411 8.210888 12.551996 9.803368 14.950168 16.289622 12.203242 11.639931 10.876308 10.250936 6.102443 8.410219 5.714667 5.373109 3.328379 4.432402 3.963272 16.613951 17.101028 1.099854 14.936269 14.883893 17.086565 16.398256 13.033721 12.130093 10.741891 9.606508 6.609411 6.061920 4.492681 3.683347 16.571626 17.259723 17.452020 1.804786 1.804953 0.000000 1.1851612 0.0716417 0.0682713 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 10431 LenP2D= 32698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.99D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.884005444714 -996.006256075709 -0.122250630995 -996.056155970695 -0.049899894987 -995.515632397569 0.540523573126 -996.213857966271 -0.698225568701 -996.257663538402 -0.043805572131 -996.260248670693 -0.002585132291 -996.260315609405 -0.000066938712 -996.260340652496 -0.000025043091 -996.260423027502 -0.000082375006 -996.260422543565 0.000000483937 -996.260423408449 -0.000000864884 -996.260423450045 -0.000000041595 -996.260423505386 -0.000000055341 -996.260423507841 -0.000000002456 -996.260423507934 -0.000000000093 -996.260423507948 -0.000000000014 -996.260423508 17 9.929444421189e+02 -5.535283886061e+03 1.941022679481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45785345e-01 2.43735956e-01 1.30188459e-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 36 37 38 39 40 8 8 8 8 6 6 6 6 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 -0.005026741 0.023445170 0.020695333 -0.013498291 0.008042534 0.002814382 0.021427602 0.001262643 -0.028082208 0.015251700 -0.014334754 -0.005313893 -0.007323930 -0.005086951 -0.002111082 0.005757466 0.004351025 -0.000821022 -0.020995544 -0.012419291 -0.016725061 0.000151899 0.005353032 0.006632336 0.013554828 -0.017407566 -0.012190784 0.003925228 0.013136136 0.012883706 -0.004998135 -0.010694291 -0.004408035 -0.008933546 0.012142750 0.009107621 -0.006523668 0.004478226 0.005036743 -0.012041258 -0.006753428 -0.000014521 0.009803531 0.001884389 -0.018074317 0.007800130 0.000031881 0.012161572 -0.004925153 -0.000897646 0.012744752 0.002086906 0.001876807 -0.017643908 -0.010750892 -0.000127692 0.019561820 -0.001668198 -0.007486724 -0.002523582 -0.002246201 0.010646864 0.003897350 0.019602194 -0.000903548 0.003913789 -0.001463284 -0.009542821 -0.001858661 0.007036388 -0.000624030 -0.004289610 -0.002854457 -0.007213055 -0.005821461 -0.003540432 0.000079875 0.004329772 -0.005544330 -0.001765452 -0.001498151 -0.004959714 0.002799085 0.002104239 0.005268704 -0.003112743 -0.001346635 0.005373155 0.002019907 -0.000926908 -0.004686095 -0.000016148 -0.003485376 -0.004396208 -0.000705889 0.004297681 0.004584221 0.000086715 -0.003562231 0.006380484 -0.000289323 0.001500156 0.005727941 0.000067937 -0.008379205 -0.003630519 -0.000242199 0.007389831 0.000048581 0.008439472 0.000384045 -0.003813673 -0.004380907 0.007243959 -0.003616750 0.003632098 0.007786022 0.003656061 0.000227909 -0.005408459 0.028082208 0.008697477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.290257031598 -996.291293944517 -0.001036912919 -996.291294124260 -0.000000179743 -996.291295697568 -0.000001573308 -996.291236792648 0.000058904920 -996.291231283084 0.000005509564 -996.291237476459 -0.000006193375 -996.291237612974 -0.000000136515 -996.291237635697 -0.000000022723 -996.291237637651 -0.000000001955 -996.291237637678 -0.000000000026 -996.291237637704 -0.000000000027 -996.291237638 12 9.914153695728e+02 -5.439132137174e+03 1.893912293679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812380 -18.802507 -18.792124 -18.755730 -10.029732 -9.978364 -9.968030 -9.965706 -9.964072 -9.950731 -9.922679 -9.918993 -9.917582 -9.917168 -9.915731 -9.912020 -9.911897 -9.910306 -9.908787 -9.906636 -9.906397 -9.895633 -1.008225 -0.980397 -0.967460 -0.935237 -0.789818 -0.778014 -0.740525 -0.706712 -0.692177 -0.685591 -0.682493 -0.665663 -0.637670 -0.599654 -0.588334 -0.562074 -0.552416 -0.541227 -0.511723 -0.506904 -0.495262 -0.478837 -0.470832 -0.440560 -0.434025 -0.427360 -0.415732 -0.412584 -0.409640 -0.403810 -0.403599 -0.397142 -0.385134 -0.380390 -0.378037 -0.374148 -0.371797 -0.361586 -0.354726 -0.347559 -0.337395 -0.336647 -0.325571 -0.320638 -0.309851 -0.304443 -0.302104 -0.286702 -0.281541 -0.281421 -0.257584 -0.238354 -0.230411 -0.229609 -0.224734 -0.207077 -0.185128 -0.081644 -0.046440 -0.039883 -0.027880 -0.020576 0.013331 0.043668 0.045446 0.064358 0.078240 0.088732 0.092090 0.103438 0.108751 0.111257 0.114282 0.117061 0.123343 0.137606 0.139141 0.147546 0.149777 0.152684 0.154829 0.158132 0.167911 0.168521 0.172298 0.176011 0.178172 0.184974 0.192514 0.196765 0.204448 0.210672 0.218852 0.221878 0.229223 0.231014 0.248420 0.253498 0.264664 0.270656 0.276740 0.281255 0.284197 0.289657 0.294415 0.296256 0.297479 0.300553 0.303741 0.317582 0.322614 0.324351 0.328494 0.337445 0.341322 0.349659 0.356123 0.359198 0.362569 0.365406 0.367152 0.371507 0.377851 0.381851 0.383948 0.389547 0.398729 0.404430 0.407164 0.413679 0.417322 0.419029 0.422708 0.425809 0.431005 0.434467 0.439053 0.460580 0.464449 0.471336 0.475667 0.487823 0.494391 0.496698 0.509348 0.518107 0.536086 0.560828 0.570460 0.579737 0.608288 0.615879 0.618578 0.627368 0.629170 0.651068 0.652869 0.663485 0.688104 0.715762 0.727903 0.733227 0.770299 0.780543 0.783924 0.803836 0.811682 0.829943 0.845489 0.857740 0.874039 0.886800 0.891359 0.910993 0.918472 0.921160 0.935114 0.945476 0.958600 0.965118 0.987665 1.013743 1.021330 1.027802 1.044803 1.046529 1.047700 1.063649 1.077566 1.081964 1.086803 1.099035 1.125066 1.138438 1.173395 1.184785 1.187822 1.213808 1.229046 1.254045 1.280764 1.294999 1.308923 1.346496 1.365553 1.402541 1.465874 1.479756 1.693135 1.731323 1.796022 1.820059 22.258741 22.296947 22.393797 22.478711 22.510045 22.512350 22.528973 22.563844 22.572494 22.573621 22.620332 22.634999 22.660626 22.681249 22.708245 22.721441 22.771466 22.780094 41.521059 41.550877 41.556758 41.572785 29.114958 29.115743 29.116536 29.116839 15.956668 15.956812 15.959068 15.957252 15.957135 15.958347 15.953405 15.954319 15.954602 15.954318 15.956580 15.957538 15.954217 15.954490 15.954671 15.954674 15.954340 15.956985 2.508510 2.530602 2.538966 2.792357 1.551134 1.589257 1.510033 1.739925 1.625309 1.653111 1.694283 1.643545 1.728932 1.731144 1.656390 1.501901 1.562598 1.679443 1.465484 1.225296 1.302539 1.536497 1.678646 1.496866 1.166498 1.455095 1.227927 1.167369 1.611621 1.486889 1.306463 1.554212 1.201397 1.528689 1.341834 1.312830 1.339835 1.641391 1.686088 1.099975 1.322265 1.293380 1.709858 1.485920 1.454327 1.436245 2.087916 1.976633 2.090592 1.651641 1.948713 1.157157 1.119452 1.156073 2.467883 1.781193 1.828060 1.924897 1.398304 1.388524 1.317652 1.741366 2.053877 1.937499 2.034414 2.277074 1.167638 1.307363 1.225347 1.812330 1.505357 1.902027 1.320278 1.293016 1.176124 1.277790 1.261084 1.616576 1.397000 1.487785 1.200990 1.518001 1.529423 1.184470 2.014036 1.668660 1.971549 1.611544 1.522725 1.225285 1.409279 1.492058 1.179285 1.000863 1.769324 1.114734 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AuxInfo=1/0/N:21,22,20,8,11,12,9,10,18,19,15,16,7,6,17,5,13,14,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s7;s5;s5;s6s9;s6s10;s2;s2s4s6;s13;s13;s3;s15s17;s16s17;s8;s20;s3;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144778 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,20,8,11,12,9,10,18,19,15,16,7,6,17,5,13,14,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s7;s5;s5;s6s9;s6s10;s2;s2s4s6;s13;s13;s3;s15s17;s16s17;s8;s20;s3;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31508.inp" -scrdir="/scratch/" chk=000144778-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 000144778 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 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000345 0.000058 0.096841 0.027335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.5132424782 256 600 256 79 79 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 40 40 40 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 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,8,11,12,9,10,18,19,15,16,7,6,17,5,13,14,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s7;s5;s5;s6s9;s6s10;s2;s2s4s6;s13;s13;s3;s15s17;s16s17;s8;s20;s3;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361845 0.000000 11.968686 5.636467 0.000000 6.502360 2.357288 6.656912 0.000000 1.395056 5.026114 10.656130 5.117787 0.000000 4.225572 2.381172 7.975132 2.434657 2.833775 0.000000 1.476166 7.449457 13.085848 7.188094 2.465176 5.152840 0.000000 2.425422 8.761523 14.382609 8.674672 3.739238 6.543894 1.534628 0.000000 2.492893 4.840442 10.415651 4.287888 1.420875 2.459443 2.903783 4.410056 0.000000 2.378507 4.162002 9.678594 4.885967 1.420686 2.452517 3.738523 4.791416 2.462718 0.000000 3.749897 3.690886 9.141257 2.881000 2.440585 1.418254 4.309892 5.808282 1.407181 2.823236 0.000000 3.676018 2.760098 8.304031 3.718834 2.444588 1.423775 4.907918 6.099891 2.835557 1.401905 2.449647 0.000000 7.788685 1.427425 4.220433 2.940271 6.452655 3.758711 8.869139 10.188736 6.209426 5.566578 4.981123 4.167350 0.000000 5.709104 1.410559 6.654316 1.256344 4.316478 1.483708 6.596314 8.013352 3.793697 3.830449 2.486979 2.555135 2.519173 0.000000 8.415929 2.373851 3.682882 4.326360 7.166058 4.719131 9.628590 10.840770 7.162838 6.073854 6.061932 4.743102 1.416567 3.721933 0.000000 8.723671 2.532529 3.774024 2.885801 7.344042 4.524588 9.667347 11.067612 6.858910 6.641554 5.510425 5.248062 1.412439 3.073873 2.457840 0.000000 10.586501 4.240172 1.404182 5.310743 9.264502 6.571487 11.687958 12.995725 9.011525 8.316175 7.741075 6.931980 2.819434 5.254210 2.442377 2.456789 0.000000 9.818885 3.683961 2.384228 5.335166 8.564258 6.060969 11.024935 12.243647 8.516951 7.475612 7.364104 6.145453 2.442657 4.943760 1.403046 2.839269 1.418991 0.000000 10.091953 3.790736 2.499586 4.258138 8.721582 5.917591 11.067812 12.453840 8.271684 7.950170 6.925582 6.548734 2.437589 4.482113 2.822649 1.415159 1.415228 2.452911 0.000000 3.015849 9.140072 14.682575 9.229226 4.296524 7.040467 2.551271 1.515379 5.110260 5.137202 6.442887 6.462673 10.550281 8.498698 11.111817 11.489286 13.315959 12.502638 12.847753 0.000000 3.776766 9.697979 15.124106 10.071845 5.067396 7.771747 3.686749 2.548333 6.096681 5.620446 7.371006 6.982519 11.086012 9.225487 11.494144 12.131605 13.789859 12.867675 13.447954 1.354930 0.000000 12.901789 6.543842 1.464473 7.123054 11.549454 8.775502 13.927783 15.287974 11.155171 10.685200 9.815469 9.288261 5.122293 7.361972 4.892042 4.305440 2.451173 3.724820 2.890685 15.636753 16.165231 0.000000 2.119420 7.512522 13.114544 7.058373 2.767877 5.189348 1.109053 2.189451 2.874779 4.086775 4.221810 5.119945 8.908582 6.571375 9.740964 9.625466 11.715354 11.121977 11.030287 3.504634 4.608437 13.899784 0.000000 2.122733 7.469169 13.066681 7.000708 2.740327 5.142815 1.109899 2.192318 2.825530 4.064435 4.168610 5.086263 8.862775 6.520659 9.704304 9.569842 11.667518 11.083088 10.974843 2.767196 4.042115 13.845659 1.805249 0.000000 3.368593 9.580648 15.216722 9.277478 4.571410 7.289354 2.138662 1.110985 4.993195 5.744375 6.397491 6.994746 11.002391 8.728034 11.732727 11.800747 13.820374 13.132736 13.202979 2.156924 3.212119 16.064475 2.431105 2.547478 0.000000 2.625044 8.888597 14.460819 8.984456 3.968875 6.769674 2.166541 1.104972 4.814124 4.836438 6.169488 6.185042 10.309033 8.243801 10.872607 11.257148 13.089139 12.271113 12.621602 2.164931 2.683274 15.419126 2.540001 3.096779 1.782684 0.000000 2.787584 5.809596 11.306629 4.932494 2.196748 3.443670 2.601573 4.125299 1.093494 3.460961 2.165551 3.928975 7.135867 4.652321 8.162173 7.662663 9.906015 9.493404 9.076935 4.952214 6.097666 11.967598 2.386839 2.334172 4.483140 4.667994 0.000000 2.555216 4.824597 10.123102 5.861308 2.166949 3.453977 4.029345 4.769934 3.442306 1.093882 3.916757 2.183153 6.163566 4.733561 6.451390 7.353496 8.805039 7.828736 8.593015 4.949276 5.171437 11.224922 4.506146 4.496454 5.816519 4.657498 4.352229 0.000000 4.661301 4.037392 9.136867 2.535020 3.440061 2.165302 4.982959 6.514607 2.178653 3.918114 1.095077 3.434521 5.144195 2.657403 6.378948 5.390597 7.762286 7.584243 6.782991 7.204144 8.226459 9.656328 4.768145 4.710079 6.969601 6.947584 2.501907 5.011750 0.000000 4.547355 2.399837 7.607028 4.034471 3.438451 2.177064 5.871571 6.960131 3.928220 2.169684 3.436963 1.092712 3.661882 2.780051 3.951537 4.919491 6.280030 5.344527 6.099011 7.225163 7.592997 8.698945 6.121685 6.091228 7.909822 6.962057 5.021592 2.526260 4.330324 0.000000 7.920707 2.533881 4.561007 4.799289 6.763572 4.625041 9.221002 10.333875 6.972982 5.543677 6.032745 4.321825 2.169558 3.942279 1.094008 3.439549 3.441464 2.177786 3.916465 10.544773 10.820855 5.863014 9.399729 9.372174 11.279426 10.302241 8.025396 5.760896 6.527472 3.374113 0.000000 8.513999 2.813957 4.673324 2.203904 7.119088 4.296514 9.319274 10.776131 6.439513 6.617698 5.042726 5.276107 2.176806 2.818226 3.445640 1.089960 3.446336 3.929217 2.181518 11.261678 12.010697 4.965210 9.214484 9.152419 11.430668 11.032477 7.131942 7.449766 4.729366 5.172149 4.336823 0.000000 10.437177 4.555156 2.564376 6.372818 9.244430 6.892297 11.708846 12.855613 9.324672 8.064412 8.243082 6.801043 3.443097 5.886408 2.181481 3.932830 2.169573 1.093747 3.435926 13.057742 13.324034 4.025517 11.847807 11.814451 13.786967 12.829142 10.335834 8.289658 8.542510 5.897199 2.533233 5.022790 0.000000 10.856323 4.684459 2.792079 4.693442 9.469310 6.637587 11.746203 13.174469 8.891580 8.802385 7.507003 7.409709 3.420821 5.161684 3.916406 2.161706 2.190821 3.452143 1.093886 13.605074 14.271149 2.589505 11.660525 11.599639 13.870473 13.384687 9.615972 9.508822 7.218163 7.051309 5.010100 2.490075 4.348072 0.000000 3.414493 9.177875 14.681222 9.118131 4.494262 7.063328 2.838481 2.227141 5.110416 5.399650 6.389143 6.620437 10.565303 8.469348 11.191541 11.431898 13.315262 12.567023 12.790214 1.101975 2.122615 15.582718 3.839172 2.600465 2.616999 3.125622 4.870400 5.346917 7.062120 7.419464 10.687268 11.153134 13.161663 13.503774 0.000000 3.972442 9.870666 15.257234 10.379059 5.295727 8.013436 4.025428 2.817686 6.432026 5.731220 7.696746 7.122557 11.253833 9.474557 11.589065 12.354643 13.935909 12.958176 13.654681 2.143829 1.096997 16.342769 4.800394 4.624454 3.507192 2.495672 6.500168 5.157258 8.602009 7.667129 10.861599 12.284563 13.367205 14.512126 3.111440 0.000000 4.587003 10.167472 15.477125 10.618950 5.772409 8.343212 4.573936 3.544609 6.799124 6.213294 8.009815 7.519846 11.521596 9.756524 11.874517 12.583234 14.167490 13.221855 13.869352 2.142903 1.095634 16.536961 5.564134 4.752879 4.136793 3.775606 6.837163 5.715195 8.865188 8.060261 11.178930 12.496207 13.639874 14.703675 2.466267 1.867688 0.000000 12.851021 6.557075 2.133586 6.924428 11.487207 8.695584 13.823633 15.206657 11.021589 10.690418 9.665042 9.295210 5.175819 7.261804 5.124437 4.228075 2.776032 4.095824 2.877480 15.506592 16.079107 1.107606 13.829650 13.653985 15.959253 15.416255 11.792569 11.281069 9.441950 8.774020 6.132737 4.757094 4.524571 2.383062 15.375175 16.329997 16.414137 0.000000 12.852783 6.553850 2.133325 6.914985 11.487572 8.692580 13.825286 15.215855 11.017870 10.693355 9.659419 9.296908 5.171890 7.256327 5.120290 4.225145 2.773546 4.092199 2.875601 15.668607 16.250208 1.107567 13.709525 13.771319 15.949924 15.326534 11.786797 11.287230 9.432659 8.778417 6.128380 4.754137 4.521161 2.383368 15.643457 16.402597 16.688777 1.809513 0.000000 13.890826 7.529764 2.048411 8.210888 12.551995 9.803368 14.950168 16.289622 12.203242 11.639930 10.876307 10.250935 6.102443 8.410219 5.714666 5.373108 3.328379 4.432402 3.963271 16.613950 17.101027 1.099854 14.936268 14.883893 17.086564 16.398256 13.033721 12.130092 10.741891 9.606508 6.609411 6.061919 4.492680 3.683347 16.571625 17.259723 17.452020 1.804786 1.804953 0.000000 C18H18O4 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 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,8,11,12,9,10,18,19,15,16,7,6,17,5,13,14,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s7;s5;s5;s6s9;s6s10;s2;s2s4s6;s13;s13;s3;s15s17;s16s17;s8;s20;s3;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1851613 0.0716417 0.0682713 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= 14196 NPrTT= 72906 LenC2= 10431 LenP2D= 32698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.99D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.935731469559 -996.048057065126 -0.112325595566 -996.087321285608 -0.039264220482 -995.637726311779 0.449594973829 -996.255042229118 -0.617315917339 -996.287028662451 -0.031986433333 -996.290939461458 -0.003910799006 -996.291076884736 -0.000137423278 -996.291099824861 -0.000022940125 -996.291106256827 -0.000006431966 -996.291226784229 -0.000120527402 -996.291226821801 -0.000000037572 -996.291227036067 -0.000000214266 -996.291227121288 -0.000000085221 -996.291227140278 -0.000000018990 -996.291227141177 -0.000000000899 -996.291227141272 -0.000000000095 -996.291227141250 0.000000000022 -996.291227141 18 9.914154662361e+02 -5.439132447589e+03 1.893912511733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589052. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 8.45D+02 1.72D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.55D+02 2.89D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 8.03D-01 7.06D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.45D-04 1.75D-03. 86 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 7.18D-08 2.41D-05. 14 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 5.37D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.39D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.510 2.087 205.330 -7.295 -9.946 106.000 603.625 11.813 458.666 -19.434 -39.874 165.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.200S Sat Aug 5 17:42:49 2017 -18.81238 -18.80251 -18.79213 -18.75572 -10.02972 -9.97836 -9.96803 -9.96570 -9.96407 -9.95073 -9.92268 -9.91899 -9.91758 -9.91716 -9.91573 -9.91201 -9.91189 -9.91031 -9.90878 -9.90664 -9.90640 -9.89563 -1.00822 -0.98040 -0.96746 -0.93523 -0.78982 -0.77801 -0.74052 -0.70671 -0.69217 -0.68559 -0.68249 -0.66566 -0.63767 -0.59965 -0.58833 -0.56207 -0.55241 -0.54123 -0.51172 -0.50690 -0.49526 -0.47884 -0.47083 -0.44056 -0.43403 -0.42736 -0.41573 -0.41259 -0.40964 -0.40381 -0.40360 -0.39714 -0.38513 -0.38039 -0.37804 -0.37415 -0.37179 -0.36159 -0.35472 -0.34756 -0.33739 -0.33665 -0.32557 -0.32064 -0.30985 -0.30444 -0.30210 -0.28670 -0.28154 -0.28142 -0.25758 -0.23835 -0.23041 -0.22961 -0.22473 -0.20708 -0.18513 -0.08164 -0.04644 -0.03989 -0.02788 -0.02057 0.01333 0.04367 0.04544 0.06437 0.07824 0.08874 0.09209 0.10344 0.10875 0.11126 0.11429 0.11706 0.12334 0.13761 0.13914 0.14755 0.14978 0.15269 0.15483 0.15813 0.16791 0.16852 0.17231 0.17602 0.17818 0.18498 0.19252 0.19677 0.20445 0.21070 0.21886 0.22188 0.22924 0.23101 0.24849 0.25349 0.26466 0.27069 0.27678 0.28129 0.28421 0.28968 0.29442 0.29628 0.29748 0.30056 0.30377 0.31761 0.32264 0.32438 0.32849 0.33745 0.34131 0.34966 0.35612 0.35922 0.36256 0.36541 0.36716 0.37152 0.37784 0.38186 0.38394 0.38955 0.39872 0.40443 0.40715 0.41369 0.41732 0.41902 0.42270 0.42580 0.43101 0.43446 0.43905 0.46059 0.46445 0.47134 0.47568 0.48782 0.49441 0.49669 0.50934 0.51809 0.53608 0.56083 0.57046 0.57974 0.60828 0.61588 0.61858 0.62738 0.62917 0.65106 0.65287 0.66348 0.68809 0.71578 0.72791 0.73324 0.77030 0.78054 0.78393 0.80384 0.81168 0.82994 0.84549 0.85773 0.87405 0.88682 0.89137 0.91101 0.91846 0.92118 0.93512 0.94549 0.95861 0.96514 0.98767 1.01380 1.02131 1.02781 1.04480 1.04653 1.04771 1.06367 1.07757 1.08196 1.08681 1.09903 1.12509 1.13844 1.17342 1.18481 1.18783 1.21383 1.22904 1.25407 1.28076 1.29500 1.30893 1.34651 1.36555 1.40256 1.46590 1.47976 1.69315 1.73132 1.79600 1.82005 22.25874 22.29695 22.39380 22.47872 22.51004 22.51234 22.52897 22.56385 22.57250 22.57362 22.62033 22.63500 22.66063 22.68125 22.70824 22.72144 22.77147 22.78010 41.52106 41.55088 41.55675 41.57278 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 39 40 O O O O C C C C 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 -0.249888 -0.315321 -0.266762 -0.254160 0.363979 0.214306 -0.274611 -0.491270 -0.349085 -0.367758 -0.344914 -0.306981 0.376820 0.147590 -0.389725 -0.316212 0.317913 -0.323117 -0.338141 -0.000466 -0.577568 -0.537640 0.219191 0.208230 0.203052 0.229550 0.251080 0.255619 0.266668 0.267240 0.252507 0.303256 0.253169 0.241567 0.207423 0.219243 0.216746 0.221771 0.221855 0.244848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.249888 -0.315321 -0.266762 -0.254160 0.363979 0.214306 0.152809 -0.058669 -0.098005 -0.112140 -0.078246 -0.039741 0.376820 0.147590 -0.137218 -0.012955 0.317913 -0.069948 -0.096574 0.206956 -0.141579 0.150834 0.00000 7.23010957e-01 -4.12057979e-01 9.65853481e-03 3.99509561e+02 2.08674966e+00 2.05329745e+02 -7.29503381e+00 -9.94644592e+00 1.06000317e+02 -6.5177 -1.7836 -0.0012 -0.0002 0.0011 2.2007 16.0440 21.7894 33.1630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0291 21.6319 33.0898 36.8546 53.4853 56.7043 72.2812 94.7562 109.2537 126.2616 142.4844 153.9626 174.8027 222.7734 237.0691 259.6599 280.1653 298.5909 320.9146 358.8906 375.0249 392.1836 416.2424 418.4640 437.5510 454.8259 494.8477 504.5166 518.3665 531.2947 611.3263 624.8712 628.5750 640.0356 666.3351 714.7185 715.2027 751.3647 757.1267 789.5474 813.1946 824.5951 826.5401 833.0232 850.5923 856.6104 892.1083 946.8022 950.2515 962.9811 968.4959 976.9725 986.0959 987.6938 990.6688 995.3229 999.2397 1004.1717 1038.3893 1067.4809 1108.0961 1113.7774 1117.8926 1137.7537 1150.1688 1158.3751 1170.1821 1184.4262 1220.7597 1230.3560 1233.5529 1238.5888 1249.4336 1289.1832 1293.7788 1300.9429 1331.8054 1367.9845 1375.5268 1381.3202 1421.0690 1427.6608 1430.6572 1436.6973 1444.9914 1466.5708 1471.9458 1474.1959 1487.6120 1496.9375 1570.2648 1586.5963 1612.7217 1618.6474 1621.5827 1666.3579 2954.2022 2959.1134 2970.9512 3019.1572 3046.7045 3054.3363 3078.1307 3095.8043 3124.6522 3150.2386 3156.1190 3160.2698 3162.1021 3171.2695 3177.6858 3186.2442 3199.3455 3211.4120 4.2054 3.9563 5.1980 4.9303 3.7708 3.5969 3.6986 4.3412 3.5533 4.6259 5.0453 4.0721 3.9831 3.6205 1.2499 3.7833 3.3359 6.3782 4.1554 3.4976 6.6369 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