Gaussian 09 GINC-KIMIK2072 CBGUSER 000197289 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:8,18,17,15,16,14,12,13,5,6,7,11,9,10,4,3,1,2/E:(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3/rA:37OONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s4;s5;s9;s10;s9;s10;s11;s12s14;s11;s13;s16s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s1;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2652.inp" -scrdir="/scratch/" chk=000197289.chk nprocshared=4 mem=3GB #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 000197289 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 33 7 34 4 5 19 6 7 8 9 20 21 22 23 24 25 26 27 28 10 12 11 13 14 16 15 29 17 30 15 31 32 18 35 18 36 37 1.4298 0.986 1.4314 0.9805 1.4963 1.4869 1.0258 1.5537 1.5558 1.5373 1.5141 1.1168 1.1196 1.1045 1.1072 1.1027 1.1074 1.102 1.0966 1.093 1.4386 1.3777 1.4203 1.4326 1.4308 1.4326 1.4229 1.0894 1.3714 1.0926 1.3714 1.089 1.0893 1.3714 1.0893 1.4257 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 5 3 3 3 6 6 7 3 3 3 9 9 20 1 1 1 4 4 22 2 2 2 4 4 24 4 4 4 26 26 27 5 5 10 9 9 11 10 10 14 9 9 15 10 10 17 11 11 15 12 12 14 11 11 18 13 13 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 33 34 5 19 19 6 7 8 7 8 8 9 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 10 12 12 11 13 13 14 16 16 15 29 29 17 30 30 15 31 31 14 32 32 18 35 35 18 36 36 17 37 37 109.6443 110.3371 117.0758 110.4232 110.1571 108.4092 113.3194 107.2117 108.6293 109.6244 109.597 115.6754 109.2784 106.1451 111.3487 108.6447 105.0869 111.866 108.579 103.8672 111.7631 111.0897 109.3512 110.9749 109.7348 102.4168 111.8084 112.5804 108.9104 110.2921 111.066 112.9522 106.1213 107.8999 108.2233 120.6873 119.5454 119.7562 118.9575 122.6424 118.4 119.6927 119.4977 120.8096 121.0136 120.8719 118.1122 121.0361 118.4964 120.4673 120.2243 118.7665 121.0089 120.3455 118.6859 120.9683 120.5786 118.5442 120.8772 120.3389 120.9058 118.7552 120.1477 121.0513 118.8011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 33 33 33 34 34 34 5 5 5 19 19 19 4 4 4 19 19 19 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 20 20 21 21 5 5 12 12 5 5 10 10 9 9 13 13 9 9 11 11 10 10 16 16 10 10 14 14 9 9 29 29 10 10 30 30 11 11 31 31 11 11 35 35 13 13 36 36 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 4 22 23 4 24 25 6 7 8 6 7 8 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 11 13 11 13 15 29 15 29 14 16 14 16 17 30 17 30 15 31 15 31 18 35 18 35 14 32 14 32 18 36 18 36 12 32 12 32 17 37 17 37 16 37 16 37 -48.1984 75.6066 -168.0947 63.2409 -60.8301 -176.3956 68.3855 -52.2847 -173.342 -164.5068 74.8231 -46.2343 83.1284 -43.4605 -156.3106 -44.1091 -170.698 76.4518 62.0196 -59.977 177.5862 -174.4435 63.5599 -58.8768 -54.7094 -176.7061 60.8572 178.4076 -58.7108 64.2766 57.8621 -179.2564 -56.2689 -61.8891 60.9925 -176.02 -61.405 -178.771 59.4224 56.0756 -61.2904 176.903 175.2153 57.8493 -63.9572 -126.2499 54.9648 -0.7136 -179.4988 114.5522 -64.233 -179.8503 0.0295 -1.0676 178.8122 179.9495 0.5058 1.1529 -178.2909 0.3199 -179.7559 -179.5651 0.3591 179.8136 -0.3693 -0.3059 179.5112 0.354 -179.856 -179.5691 0.2209 -0.1757 179.8185 179.7476 -0.2582 -0.473 179.7104 178.9857 -0.831 0.061 -179.871 -179.7525 0.3154 -0.2938 179.5186 179.921 -0.2666 -0.074 179.9135 179.9319 -0.0805 0.133 -179.8548 -179.9335 0.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9860 LenP2D= 32431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.01D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00292 0.00330 0.00558 0.00608 0.00718 0.01125 0.01372 0.01606 0.01698 0.01714 0.01723 0.01902 0.01935 0.01973 0.01993 0.02070 0.02101 0.02104 0.02138 0.02186 0.02252 0.02281 0.02336 0.04372 0.04769 0.04843 0.05274 0.05350 0.05423 0.05555 0.05770 0.05994 0.06274 0.06782 0.10650 0.11431 0.11726 0.13256 0.13832 0.13896 0.14009 0.14619 0.15510 0.15658 0.15967 0.15975 0.15999 0.16000 0.16000 0.16000 0.16011 0.16058 0.16348 0.16487 0.16911 0.21810 0.21990 0.22064 0.22340 0.22522 0.22718 0.23472 0.24491 0.24867 0.26678 0.27005 0.28035 0.28402 0.29339 0.31405 0.31505 0.32325 0.32833 0.32868 0.33036 0.33116 0.33392 0.33471 0.34045 0.34305 0.34604 0.34830 0.34886 0.34889 0.34903 0.34922 0.34971 0.36808 0.37172 0.38644 0.39140 0.39714 0.40590 0.41204 0.41280 0.43170 0.43379 0.44558 0.48142 0.48548 0.48732 0.49394 0.50006 0.51350 RFO step: Lambda=-5.87045941D-07. 1 2 3 0.00223841 0.00000301 0.00000000 0.00000186 0.00000011 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.75916 1.90443 2.78318 1.87055 2.83254 2.81003 1.94000 2.95483 2.94033 2.92343 2.90667 2.08037 2.09442 2.10284 2.08182 2.10013 2.08231 2.08592 2.08804 2.09356 2.73518 2.65100 2.74977 2.71870 2.70762 2.71175 2.69610 2.07533 2.63918 2.06832 2.63601 2.07197 2.07002 2.63546 2.07249 2.70260 2.07004 2.06982 1.79957 1.90359 2.11287 1.96053 1.96840 1.85469 1.98026 1.85423 1.92772 1.91381 1.92997 2.03646 1.87537 1.86238 1.94887 1.88421 1.84557 1.91204 1.93707 1.88886 1.91617 1.92889 1.88056 1.96494 1.94279 1.81384 1.91517 1.93356 1.89031 1.91860 1.93816 1.94429 1.86778 1.90133 1.89164 2.14817 2.05863 2.07610 2.07548 2.15404 2.05366 2.09042 2.08696 2.10580 2.13068 2.08405 2.06839 2.11920 2.09550 2.06845 2.10140 2.07599 2.10578 2.09212 2.08907 2.10199 2.11302 2.06870 2.10147 2.10414 2.09153 2.08751 2.08939 2.10284 2.09096 -0.50529 1.61354 -2.60952 1.23844 -0.92043 -2.95141 1.24549 -0.87612 -3.00024 -2.63971 1.52186 -0.60226 1.45028 -0.75283 -2.72567 -0.94468 3.13539 1.16255 0.77239 -1.35899 2.85212 2.92725 0.79587 -1.27621 -1.22474 2.92706 0.85499 3.09906 -1.01000 1.07640 1.01881 -3.09026 -1.00385 -1.10286 1.07127 -3.12552 -1.04669 -3.11023 1.06261 0.95074 -1.11280 3.06004 3.08059 1.01705 -1.09330 -2.19865 0.96893 -0.03260 3.13497 1.98891 -1.12670 -3.13444 0.01004 -0.01908 3.12541 3.13518 0.00577 0.01847 -3.11094 0.00733 -3.13620 -3.13699 0.00267 3.13628 -0.01473 -0.00246 3.12972 0.00575 3.14114 -3.13388 0.00151 -0.00112 3.14012 3.13852 -0.00343 -0.00539 3.14141 3.12412 -0.01226 0.00065 -3.14039 -3.13167 0.01048 -0.00697 3.12937 3.14093 -0.00592 -0.00075 3.14058 3.14121 -0.00065 0.00101 -3.14032 -3.14114 0.00072 -0.00011 -0.00022 -0.00004 0.00009 0.00010 0.00015 0.00003 -0.00011 0.00003 0.00003 -0.00006 -0.00002 -0.00001 0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00009 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 0.00000 -0.00002 -0.00008 0.00000 -0.00007 0.00003 0.00003 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00006 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00007 0.00002 0.00003 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00006 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00008 0.00002 0.00002 -0.00013 -0.00009 -0.00017 0.00001 0.00004 0.00008 0.00000 0.00000 0.00007 -0.00003 -0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00007 0.00005 0.00010 -0.00003 -0.00005 -0.00003 -0.00007 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00024 -0.00004 0.00019 0.00009 0.00014 -0.00010 -0.00015 0.00002 0.00014 0.00017 -0.00007 -0.00013 0.00000 0.00012 -0.00003 0.00004 0.00004 -0.00003 0.00001 -0.00025 -0.00014 0.00037 0.00005 0.00006 0.00001 -0.00015 0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00006 -0.00018 0.00014 0.00012 0.00011 -0.00013 0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00006 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0.00322 0.00378 0.00351 0.00098 0.00104 0.00087 0.00065 0.00071 0.00054 0.00085 0.00091 0.00075 -0.00069 -0.00081 -0.00119 -0.00012 -0.00025 -0.00063 -0.00018 -0.00031 -0.00069 -0.00083 -0.00168 -0.00099 -0.00107 -0.00192 -0.00123 -0.00115 -0.00200 -0.00131 -0.00100 -0.00032 -0.00197 -0.00129 -0.00107 -0.00039 0.00056 0.00093 -0.00013 0.00024 -0.00061 -0.00044 0.00004 0.00021 0.00012 0.00008 -0.00023 -0.00027 -0.00020 -0.00020 0.00017 0.00017 -0.00002 -0.00026 0.00002 -0.00022 0.00018 0.00011 0.00015 0.00008 0.00007 -0.00018 -0.00011 -0.00036 0.00003 0.00013 0.00002 0.00013 -0.00008 0.00017 0.00017 0.00042 0.00001 -0.00005 0.00008 0.00002 -0.00012 -0.00006 -0.00022 -0.00017 -0.00014 -0.00054 -0.00012 0.00019 0.00035 0.00057 0.00017 -0.00053 0.00011 0.00007 -0.00021 -0.00009 -0.00006 0.00018 0.00004 0.00008 0.00003 -0.00009 0.00000 0.00019 0.00001 0.00003 -0.00001 -0.00011 -0.00011 -0.00011 -0.00018 0.00006 0.00003 -0.00003 0.00000 -0.00002 -0.00006 0.00000 -0.00001 -0.00021 0.00001 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0.00046 -0.00032 -0.00006 -0.00028 -0.00016 0.00021 0.00033 0.00018 0.00008 -0.00006 -0.00016 -0.00013 -0.00023 0.00012 0.00002 0.00008 -0.00021 0.00018 -0.00010 0.00010 0.00010 0.00000 -0.00001 0.00005 -0.00023 -0.00007 -0.00035 -0.00002 0.00008 0.00008 0.00018 -0.00020 0.00008 0.00010 0.00038 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00015 -0.00014 2.75902 1.90390 2.78305 1.87073 2.83289 2.81061 1.94016 2.95430 2.94044 2.92350 2.90645 2.08028 2.09436 2.10303 2.08186 2.10021 2.08233 2.08583 2.08804 2.09375 2.73519 2.65103 2.74975 2.71859 2.70751 2.71164 2.69592 2.07539 2.63922 2.06829 2.63602 2.07195 2.06997 2.63547 2.07248 2.70239 2.07004 2.06979 1.79983 1.90358 2.11263 1.96073 1.96838 1.85427 1.98011 1.85450 1.92765 1.91400 1.93017 2.03624 1.87467 1.86240 1.94889 1.88458 1.84616 1.91215 1.93689 1.88836 1.91618 1.92944 1.88057 1.96497 1.94293 1.81426 1.91486 1.93327 1.89035 1.91848 1.93828 1.94419 1.86828 1.90142 1.89118 2.14831 2.05863 2.07594 2.07548 2.15411 2.05359 2.09048 2.08699 2.10571 2.13087 2.08399 2.06827 2.11922 2.09577 2.06816 2.10137 2.07594 2.10585 2.09205 2.08897 2.10215 2.11305 2.06866 2.10147 2.10419 2.09148 2.08751 2.08933 2.10290 2.09096 -0.50817 1.61063 -2.61284 1.23896 -0.91963 -2.95096 1.24236 -0.87879 -3.00324 -2.64292 1.51912 -0.60533 1.45243 -0.74996 -2.72317 -0.94255 3.13824 1.16504 0.77445 -1.35678 2.85396 2.92880 0.79757 -1.27487 -1.22287 2.92909 0.85665 3.09697 -1.01213 1.07395 1.01741 -3.09169 -1.00562 -1.10457 1.06952 -3.12759 -1.04555 -3.10970 1.06372 0.95161 -1.11254 3.06088 3.08162 1.01747 -1.09230 -2.19902 0.96907 -0.03410 3.13400 1.98837 -1.12672 -3.13424 0.01050 -0.01940 3.12534 3.13490 0.00561 0.01868 -3.11061 0.00751 -3.13612 -3.13704 0.00250 3.13615 -0.01497 -0.00233 3.12974 0.00583 3.14093 -3.13370 0.00141 -0.00102 3.14021 3.13851 -0.00344 -0.00534 3.14119 3.12405 -0.01260 0.00063 -3.14031 -3.13159 0.01066 -0.00716 3.12945 3.14103 -0.00554 -0.00074 3.14058 3.14122 -0.00065 0.00096 -3.14037 -3.14129 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000035 0.008847 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137982e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 33 7 34 4 5 19 6 7 8 9 20 21 22 23 24 25 26 27 28 10 12 11 13 14 16 15 29 17 30 15 31 32 18 35 18 36 37 1.4601 1.0078 1.4728 0.9899 1.4989 1.487 1.0266 1.5636 1.556 1.547 1.5381 1.1009 1.1083 1.1128 1.1016 1.1113 1.1019 1.1038 1.1049 1.1079 1.4474 1.4028 1.4551 1.4387 1.4328 1.435 1.4267 1.0982 1.3966 1.0945 1.3949 1.0964 1.0954 1.3946 1.0967 1.4302 1.0954 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 7 4 4 5 3 3 3 6 6 7 3 3 3 9 9 20 1 1 1 4 4 22 2 2 2 4 4 24 4 4 4 26 26 27 5 5 10 9 9 11 10 10 14 9 9 15 10 10 17 11 11 15 12 12 14 11 11 18 13 13 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 33 34 5 19 19 6 7 8 7 8 8 9 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 10 12 12 11 13 13 14 16 16 15 29 29 17 30 30 15 31 31 14 32 32 18 35 35 18 36 36 17 37 37 103.1076 109.0676 121.0584 112.3301 112.7812 106.2658 113.4606 106.2398 110.4501 109.6533 110.5793 116.6803 107.4508 106.7064 111.6618 107.9575 105.7431 109.5517 110.9862 108.2239 109.7883 110.5171 107.7483 112.5826 111.3139 103.9252 109.7312 110.7847 108.3068 109.9274 111.0482 111.3999 107.0161 108.9381 108.3829 123.0809 117.9509 118.9518 118.9163 123.4175 117.666 119.772 119.5742 120.6537 122.0793 119.4074 118.5098 121.4211 120.0636 118.5132 120.4012 118.9455 120.6523 119.8695 119.6946 120.4352 121.0671 118.5275 120.4054 120.5584 119.8358 119.6058 119.7131 120.4837 119.8032 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 33 33 33 34 34 34 5 5 5 19 19 19 4 4 4 19 19 19 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 20 20 21 21 5 5 12 12 5 5 10 10 9 9 13 13 9 9 11 11 10 10 16 16 10 10 14 14 9 9 29 29 10 10 30 30 11 11 31 31 11 11 35 35 13 13 36 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 4 22 23 4 24 25 6 7 8 6 7 8 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 10 12 10 12 10 12 11 13 11 13 15 29 15 29 14 16 14 16 17 30 17 30 15 31 15 31 18 35 18 35 14 32 14 32 18 36 18 36 12 32 12 32 17 37 17 37 16 37 16 -28.9507 92.4493 -149.5146 70.9574 -52.7367 -169.1033 71.3616 -50.1981 -171.9012 -151.2444 87.1959 -34.5072 83.0949 -43.134 -156.1693 -54.1263 179.6448 66.6095 44.255 -77.8642 163.4145 167.719 45.5998 -73.1215 -70.1725 167.7084 48.987 177.5631 -57.8687 61.6733 58.3732 -177.0586 -57.5166 -63.189 61.3792 -179.0788 -59.9709 -178.2031 60.8832 54.4733 -63.759 175.3274 176.5046 58.2724 -62.6413 -125.9732 55.5154 -1.8681 179.6205 113.9564 -64.555 -179.5903 0.5754 -1.0931 179.0726 179.6328 0.3306 1.0582 -178.244 0.42 -179.6909 -179.7362 0.1528 179.6955 -0.8441 -0.1407 179.3197 0.3295 179.9743 -179.5583 0.0865 -0.0644 179.9154 179.8237 -0.1966 -0.3091 179.9896 178.9991 -0.7022 0.037 -179.931 -179.4315 0.6005 -0.3993 179.2998 179.962 -0.339 -0.0427 179.942 179.9779 -0.0374 0.0577 -179.9271 -179.9742 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13228 0.85954 0.94250 0.89146 1.15420 1.01751 1.29140 0.41978 0.22575 0.49964 1.13229 0.85952 0.94323 0.89567 1.14019 1.10323 1.21800 0.34167 0.38238 0.40998 1.15939 0.83092 0.83100 0.78791 1.03096 0.98078 1.02145 0.29606 0.19366 0.21112 1.17443 0.81398 0.73703 0.46476 0.86243 0.80378 0.87540 0.00434 0.01473 0.03695 1.17426 0.81411 0.71938 0.73718 0.81824 0.95452 0.88006 0.07804 0.29679 0.14079 1.17439 0.81415 0.74482 0.59013 0.84591 0.87467 0.87336 0.16183 0.12905 0.13078 1.17439 0.81405 0.74028 0.64804 0.88602 0.77187 0.93958 0.09228 0.07802 0.23342 1.17420 0.81425 0.72289 0.70375 0.90290 0.92201 0.90397 0.17408 0.24009 0.19381 1.17436 0.81379 0.75784 0.35662 0.87666 0.86600 0.85860 -0.07825 -0.05355 0.03770 1.17430 0.81371 0.75055 0.46897 0.88883 0.87054 0.86711 -0.07734 0.07305 0.00849 1.17433 0.81377 0.75628 0.43597 0.88595 0.87242 0.86291 -0.18529 0.01611 -0.02811 1.17433 0.81401 0.74857 0.54804 0.88722 0.88364 0.86871 0.17336 0.18885 0.11375 1.17433 0.81394 0.75236 0.51896 0.90338 0.87043 0.86115 0.19788 0.12237 0.15852 1.17435 0.81397 0.75275 0.55264 0.90313 0.87084 0.85769 0.20925 0.15915 0.16336 1.17437 0.81410 0.75308 0.52128 0.88085 0.88082 0.86560 0.04360 0.13983 0.18767 1.17435 0.81395 0.75381 0.54294 0.89347 0.86406 0.87080 0.18624 0.13842 0.19402 1.17437 0.81408 0.75398 0.53162 0.87903 0.87750 0.86709 0.04338 0.15091 0.18447 1.17438 0.81411 0.75451 0.52703 0.88411 0.88090 0.85879 0.10384 0.16344 0.07872 0.50746 0.22843 0.51425 0.27251 0.50846 0.25183 0.52146 0.29893 0.51193 0.24964 0.51790 0.28673 0.51710 0.22998 0.50596 0.23372 0.51505 0.28631 0.51551 0.27206 0.52091 0.25051 0.52015 0.26052 0.51894 0.23698 0.51936 0.24974 0.48343 0.16960 0.49472 0.17483 0.51903 0.23811 0.51861 0.24687 0.51881 0.24723 -2.2790 -1.8107 -2.0514 3.5610 -113.8807 -107.3316 -102.9295 -6.7974 -7.8427 5.5664 -5.8334 0.7156 5.1178 -6.7974 -7.8427 5.5664 -138.0020 -60.3101 -23.8895 -24.7842 5.7124 -75.7516 -19.2472 -13.2214 4.0385 -18.6210 -4525.4101 -1256.3493 -977.5092 55.8524 -166.9512 59.4603 -99.8008 -25.9675 -151.6965 -851.3055 -896.5151 -317.2739 -77.7816 -10.7957 46.1371 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 0 226.16599999999988 AuxInfo=1/0/N:8,18,17,15,16,14,12,13,5,6,7,11,9,10,4,3,1,2/E:(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3/rA:37OONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s4;s5;s9;s10;s9;s10;s11;s12s14;s11;s13;s16s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s1;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.409937 0.000000 2.690498 3.855539 0.000000 2.470797 2.519947 1.498915 0.000000 3.416035 4.492154 1.487005 2.599567 0.000000 1.460084 3.003938 2.450431 1.563626 3.156805 0.000000 3.831084 1.472793 2.554360 1.555955 3.107804 2.562424 0.000000 3.045298 3.045325 2.436586 1.547012 3.854611 2.542694 2.550772 0.000000 4.845471 4.692370 2.575082 3.438233 1.538143 4.295231 3.280091 4.639744 0.000000 5.652707 4.871826 3.755578 4.266901 2.625102 4.893926 3.687609 5.615446 1.447394 0.000000 7.041768 5.670683 4.951316 5.419735 3.938237 6.210590 4.600976 6.632323 2.499812 1.455114 0.000000 5.702648 5.353275 3.104095 4.079006 2.521237 5.235880 3.932352 4.922531 1.402849 2.455348 2.830548 0.000000 5.478554 4.864506 4.239155 4.500650 3.080558 4.675070 3.933010 6.000369 2.541330 1.438675 2.476120 3.796840 0.000000 7.633651 6.219111 5.218896 5.823614 4.402558 6.877207 5.073955 6.799097 2.866544 2.498161 1.432809 2.442048 3.791371 0.000000 7.064133 6.083944 4.465086 5.261543 3.859481 6.468671 4.794040 6.045196 2.475767 2.861882 2.453891 1.426714 4.298943 1.394918 0.000000 8.018737 6.328853 6.176914 6.475466 5.122079 7.092687 5.493603 7.753544 3.810919 2.497542 1.434995 4.265525 2.831479 2.491730 3.765718 0.000000 6.680649 5.612511 5.600767 5.712860 4.477136 5.790998 4.934704 7.200557 3.813677 2.472894 2.844040 4.927296 1.396596 4.276841 5.127697 2.442856 0.000000 7.873728 6.309869 6.451297 6.605626 5.343504 6.924325 5.641268 8.005360 4.320484 2.873729 2.463673 5.123104 2.454954 3.770351 4.917366 1.394628 1.430156 0.000000 3.469148 4.324193 1.026602 2.114227 2.108864 3.326971 3.016386 2.484568 2.809206 4.150946 5.149333 2.839758 4.902413 5.130753 4.155014 6.478946 6.257189 6.948344 0.000000 3.087023 4.370265 2.098801 2.737510 1.100883 2.753632 3.182406 4.179546 2.197254 2.741337 4.186842 3.448011 2.635974 4.954718 4.668463 5.144173 3.977153 5.071061 2.981881 0.000000 3.730362 5.552716 2.094538 3.452550 1.108320 3.872867 4.172809 4.515662 2.155329 3.278568 4.500150 2.821857 3.756125 4.838045 4.167314 5.705828 5.118762 5.964476 2.465510 1.761369 0.000000 2.129295 3.154355 2.846725 2.204839 3.014379 1.112777 2.693680 3.500670 4.028665 4.336640 5.687698 5.184505 3.845673 6.549981 6.344170 6.418352 4.864821 6.085803 3.837387 2.280580 3.788144 0.000000 2.086032 2.806152 3.405239 2.205909 4.220611 1.101650 2.921208 2.704687 5.252399 5.753604 7.001206 6.150618 5.458909 7.680267 7.316320 7.795495 6.444397 7.563760 4.167920 3.804950 4.968250 1.788657 0.000000 4.644147 2.143376 2.800924 2.196282 3.352057 3.527011 1.111340 2.804586 3.143174 3.650486 4.291420 3.409964 4.259647 4.473691 4.088665 5.290746 5.244604 5.703325 2.899031 3.731895 4.357165 3.728996 3.921537 0.000000 4.066623 2.040695 2.842214 2.202730 2.843486 2.793403 1.101909 3.513743 2.839308 2.881760 3.870252 3.782566 2.900427 4.607719 4.576547 4.629096 3.848767 4.628474 3.477422 2.681554 3.949936 2.466792 3.294905 1.794042 0.000000 2.671801 4.024057 2.672092 2.185332 4.130058 2.732676 3.509702 1.103819 5.161416 6.252497 7.362535 5.439863 6.597170 7.522772 6.671717 8.531563 7.860511 8.753981 2.691350 4.441550 4.562739 3.800107 2.921875 3.825215 4.358113 0.000000 3.522836 2.709572 3.418334 2.200452 4.747661 2.826414 2.794525 1.104944 5.464833 6.272687 7.246557 5.813180 6.527870 7.481259 6.841495 8.253593 7.614186 8.421062 3.559395 4.917743 5.496001 3.771095 2.540904 3.152749 3.806626 1.775714 0.000000 4.004206 3.468006 2.703572 2.207105 4.083375 3.520827 2.836489 1.107864 4.591676 5.651093 6.487195 4.558136 6.279288 6.424897 5.552564 7.682147 7.482218 8.120427 2.336888 4.644219 4.703263 4.373378 3.765959 2.636254 3.847456 1.799873 1.794537 0.000000 5.527462 5.652408 2.891704 4.034721 2.693222 5.266968 4.221047 4.601634 2.164953 3.453352 3.928401 1.098218 4.698178 3.424624 2.176541 5.363354 5.916006 6.200596 2.316282 3.767826 2.757998 5.422197 6.181556 3.675159 4.312390 4.966366 5.585758 4.131025 0.000000 4.612400 4.671858 3.839142 4.053897 2.739734 3.917041 3.781211 5.598541 2.796348 2.201226 3.476936 4.185325 1.094507 4.690650 4.970103 3.925533 2.146579 3.436952 4.662230 1.955823 3.388351 2.998133 4.723932 4.347876 2.796911 6.074291 6.116292 6.047612 4.910889 0.000000 8.712976 7.025188 6.282466 6.833685 5.498883 7.915245 5.983122 7.747289 3.962966 3.486287 2.185353 3.442906 4.659642 1.096440 2.169673 2.709085 4.900823 4.099603 6.143203 6.035314 5.911137 7.577286 8.678024 5.312292 5.530022 8.508958 8.383788 7.304751 4.335477 5.633485 0.000000 7.802869 6.812725 5.133596 5.960126 4.708385 7.271626 5.555609 6.530254 3.456654 3.957083 3.450857 2.187195 5.394305 2.166514 1.095410 4.655289 6.197605 5.892930 4.632013 5.610172 4.905968 7.257352 8.095397 4.724860 5.485842 7.121226 7.338900 5.882646 2.493608 6.049350 2.508813 0.000000 1.007782 4.669069 2.006000 2.344355 2.749806 1.953166 3.795968 2.950893 4.233504 5.220120 6.585338 4.967470 5.253792 7.053205 6.369487 7.675191 6.555503 7.670753 2.698824 2.681527 2.899724 2.546809 2.821733 4.427362 4.034011 2.540903 3.707089 3.709716 4.691900 4.477225 8.140511 7.055315 0.000000 4.722228 0.989850 4.167075 2.791385 5.044286 3.443926 2.025199 2.777553 5.271262 5.611383 6.343926 5.737528 5.752521 6.719560 6.450497 7.077703 6.542954 7.172075 4.456555 5.063934 6.055078 3.851878 3.105107 2.369534 2.869379 3.783266 2.202091 3.073634 5.894162 5.575200 7.490302 7.056147 4.967009 0.000000 9.046373 7.118900 7.085925 7.387609 6.080850 8.099057 6.335741 8.583872 4.680205 3.483515 2.182937 4.887994 3.928162 2.702706 4.092626 1.096716 3.443148 2.167023 7.290144 6.188319 6.629314 7.463984 8.777180 6.004684 5.545359 9.398890 9.068319 8.415001 5.964290 5.022246 2.455883 4.796977 8.676354 7.806452 0.000000 6.865092 5.967382 6.196086 6.186788 5.114827 5.998863 5.471714 7.698826 4.699946 3.462381 3.939440 5.907019 2.161637 5.372234 6.199446 3.430857 1.095416 2.189336 6.957356 4.418983 5.733268 4.970018 6.560553 5.946759 4.370585 8.313735 8.029769 8.107363 6.848218 2.464106 5.977542 7.276656 6.872302 6.940227 4.344039 0.000000 8.812620 7.086761 7.510479 7.589888 6.412263 7.830987 6.562867 8.987643 5.415782 3.968949 3.458691 6.191895 3.441329 4.656298 5.890812 2.166679 2.191384 1.095304 8.027478 6.077114 7.024741 6.943620 8.403079 6.646954 5.542566 9.757468 9.338925 9.122575 7.276328 4.329582 4.799566 6.815515 8.667377 7.957911 2.505333 2.515716 0.000000 0.6688696 0.2589273 0.2337567 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= 215 215 215 216 216 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9812 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.811182969785 -786.905939164346 -0.094756194561 -787.109145726162 -0.203206561815 -787.120528137669 -0.011382411507 -787.125489868114 -0.004961730445 -787.126613407280 -0.001123539166 -787.126655000408 -0.000041593128 -787.126660551530 -0.000005551122 -787.126399128355 0.000261423174 -787.126400484677 -0.000001356321 -787.126400015601 0.000000469076 -787.126400681162 -0.000000665561 -787.126400683381 -0.000000002219 -787.126400684136 -0.000000000755 -787.126400684283 -0.000000000146 -787.126400684300 -0.000000000017 -787.126400684 16 7.838492521741e+02 -4.501636695338e+03 1.596759369494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96627660e-01 -7.12388906e-01 -8.07072535e-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 8 8 7 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 1 0.019973323 -0.009366279 0.010358393 0.006506875 0.026579904 -0.002567262 0.002593999 0.006672326 0.005154238 -0.005596719 0.001033542 -0.000686497 0.006505554 -0.010321210 0.015317118 0.003068275 0.005974876 -0.004618547 -0.007252427 -0.002744701 0.007539028 0.006421854 -0.002395296 0.006272040 0.003708923 0.009221640 0.014156092 0.009350039 -0.003268909 0.006903519 -0.015421989 0.002853622 -0.009385244 -0.005904688 -0.006785847 -0.010925435 0.012428178 -0.012086763 -0.002154945 -0.009895291 0.012893522 0.003849516 0.008823163 -0.014535104 -0.006711275 -0.002892656 -0.010351441 -0.011961429 -0.008675992 0.013139517 0.005843910 0.000504512 0.012161441 0.011959282 0.002270687 -0.003589578 -0.002237259 0.002124725 -0.009229234 -0.009548062 -0.000704335 0.005247335 -0.002551839 -0.006788309 0.005413008 -0.001613335 -0.007935538 -0.000887549 -0.001562697 -0.003561642 -0.007863296 -0.001847869 0.001875521 -0.006204075 -0.001365889 -0.000013698 -0.000125061 0.001062852 0.003704052 0.004422360 -0.001655484 -0.005716160 -0.003605526 -0.007074986 0.003972515 -0.004120438 -0.000232713 -0.001450967 0.003519543 0.002745811 -0.004164406 0.000539963 -0.002573639 -0.001923514 -0.002281509 -0.003368040 -0.005212207 -0.005241687 -0.001738660 0.004834876 -0.000329654 -0.005722550 -0.004059800 0.000615903 -0.002585273 0.001769401 0.002051359 0.003237734 -0.003266135 0.002993296 0.000289396 0.026579904 0.007200090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -787.138602355982 -787.138756707787 -0.000154351805 -787.138748975703 0.000007732083 -787.138759856770 -0.000010881066 -787.138825220679 -0.000065363909 -787.138825058648 0.000000162031 -787.138825616001 -0.000000557353 -787.138825906894 -0.000000290893 -787.138825921960 -0.000000015065 -787.138825922576 -0.000000000616 -787.138825922695 -0.000000000120 -787.138825922710 -0.000000000015 -787.138825923 12 7.831347426404e+02 -4.464262362593e+03 1.578461646080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 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 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 -18.760628 -18.730717 -14.004720 -9.947022 -9.940837 -9.939226 -9.927475 -9.926879 -9.924280 -9.924048 -9.915226 -9.914582 -9.913842 -9.913335 -9.913225 -9.913079 -9.912845 -9.895769 -0.926956 -0.906253 -0.837531 -0.800761 -0.753996 -0.723905 -0.700606 -0.678874 -0.662070 -0.629947 -0.613280 -0.598496 -0.569693 -0.562049 -0.531943 -0.516516 -0.473688 -0.465382 -0.458004 -0.451611 -0.444545 -0.429899 -0.407900 -0.404147 -0.402797 -0.396191 -0.384757 -0.380064 -0.369911 -0.366609 -0.357672 -0.351988 -0.345861 -0.335665 -0.333234 -0.327266 -0.315702 -0.303939 -0.297992 -0.296470 -0.278334 -0.261996 -0.258707 -0.229980 -0.225256 -0.202966 -0.197429 -0.189110 -0.079181 -0.050108 -0.019749 0.029846 0.038458 0.046167 0.066314 0.086126 0.096035 0.103258 0.106264 0.107732 0.112118 0.116284 0.120867 0.126661 0.132559 0.139149 0.141684 0.145890 0.147496 0.157742 0.164672 0.170219 0.179600 0.187217 0.191160 0.193310 0.198326 0.202258 0.216504 0.223246 0.228796 0.231065 0.241153 0.246264 0.254705 0.267085 0.271640 0.287219 0.295009 0.297305 0.305085 0.309879 0.319122 0.321603 0.324823 0.334941 0.340575 0.348898 0.352045 0.356481 0.364194 0.369602 0.371957 0.379313 0.385400 0.387435 0.394362 0.400244 0.401900 0.414239 0.417014 0.423231 0.428727 0.432568 0.441362 0.463057 0.466568 0.469388 0.487762 0.495604 0.498706 0.521445 0.527684 0.559536 0.574283 0.582116 0.598279 0.605298 0.615227 0.636712 0.638500 0.645407 0.660654 0.673440 0.694156 0.722227 0.745541 0.750975 0.776880 0.795242 0.800496 0.824640 0.834241 0.849506 0.876822 0.891692 0.921358 0.930318 0.935183 0.948450 0.950861 0.956532 0.970282 0.987574 0.995294 0.997458 1.012883 1.042979 1.060929 1.066583 1.081042 1.116406 1.126064 1.138783 1.150670 1.158999 1.171557 1.183531 1.212424 1.236076 1.252573 1.272776 1.279974 1.297048 1.318574 1.360504 1.415649 1.443408 1.485572 1.499312 1.683482 1.715479 22.277982 22.468938 22.472354 22.563766 22.570550 22.601477 22.605739 22.625185 22.634980 22.657245 22.673310 22.695477 22.727252 22.761511 22.788380 31.508554 41.495252 41.531449 29.118848 29.118562 22.049065 15.960403 15.958297 15.957437 15.958817 15.953748 15.953434 15.954572 15.955277 15.954450 15.955124 15.954115 15.955298 15.954307 15.954952 15.955735 2.516967 2.429712 1.825887 1.501111 1.517484 1.545939 1.624111 1.637536 1.662447 1.436384 1.516494 1.639603 1.480693 1.494557 1.406023 1.478433 1.132227 1.474313 1.433095 1.212003 1.191822 1.340552 1.304385 1.307008 1.313672 1.260167 1.266464 1.399976 1.407493 1.294485 1.175768 1.167952 1.243678 1.319815 1.247875 1.363254 1.514237 1.489807 1.459453 1.059666 1.935583 2.024603 1.208404 1.180168 2.169801 1.369750 2.081353 1.882721 1.389776 1.424425 1.426411 1.498201 1.566979 1.352743 1.201045 1.462537 1.460553 1.472351 1.384527 1.155462 1.468247 1.611968 1.304440 1.196235 1.236228 1.259658 1.302500 1.304238 1.240006 1.369025 1.344343 1.496367 1.522231 1.411042 1.312854 1.387707 1.485587 1.238992 1.457740 1.360761 1.307266 1.234848 1.668625 1.200088 1.372435 1.354515 1.695768 1.506726 1.620003 1.676114 1.304704 1.718304 1.577703 1.868999 1.808301 1.979751 1.560077 1.845219 1.651948 1.809602 1.833629 1.900709 1.887581 1.465607 1.896104 1.734274 1.935474 2.185144 2.300360 1.695365 1.922848 2.166583 2.103610 1.904101 1.861104 1.750136 2.106426 1.778753 2.139237 1.974993 1.869946 2.028213 2.144044 2.215565 1.864494 2.122376 2.179591 2.044132 2.470625 3.283486 2.439684 2.432091 2.455959 2.332261 2.754518 2.552442 2.140774 2.338417 2.341164 2.584384 2.320289 2.305182 2.581450 2.945678 2.960417 2.961749 2.947210 2.949425 2.969683 2.796382 2.773312 2.893244 2.964873 2.952900 2.932746 2.874083 2.956917 2.890748 2.793396 2.894425 2.818278 2.659374 2.645580 2.778226 2.663296 2.628478 2.888526 2.561199 2.870815 3.171260 2.990248 2.766756 2.854942 2.807710 2.772896 2.915149 3.008730 2.948969 3.726320 2.939915 4.774836 4.770696 57.410094 57.410534 57.410785 57.406085 57.402112 57.399812 57.396518 57.395066 57.393161 57.402325 57.393927 57.403453 57.399510 57.390143 57.377633 80.070659 105.849566 105.849547 7.831347426404D+02 PT2990.500S 2017-10-30T17:00:43.000+01:00 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 O O N 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 H -0.434067 -0.426148 -0.343247 0.212160 -0.613375 -0.339087 -0.377968 -0.751951 0.390237 0.161790 0.395674 -0.400477 -0.373313 -0.457126 -0.261202 -0.432068 -0.276441 -0.239840 0.264110 0.213245 0.239708 0.179612 0.238426 0.195371 0.252922 0.260315 0.198643 0.212431 0.228583 0.219326 0.244082 0.230906 0.346973 0.330453 0.242856 0.234526 0.233961 0.00000 -9.93923 -9.92747 -9.92688 -9.92428 -9.92405 -9.91523 -9.91458 -9.91384 -9.91333 -9.91322 -9.91308 -9.91285 -9.89577 -0.92696 -0.90625 -0.83753 -0.80076 -0.75400 -0.72390 -0.70061 -0.67887 -0.66207 -0.62995 -0.61328 -0.59850 -0.56969 -0.56205 -0.53194 -0.51652 -0.47369 -0.46538 -0.45800 -0.45161 -0.44454 -0.42990 -0.40790 -0.40415 -0.40280 -0.39619 -0.38476 -0.38006 -0.36991 -0.36661 -0.35767 -0.35199 -0.34586 -0.33567 -0.33323 -0.32727 -0.31570 -0.30394 -0.29799 -0.29647 -0.27833 -0.26200 -0.25871 -0.22998 -0.22526 -0.20297 -0.19743 -0.18911 -0.07918 -0.05011 -0.01975 0.02985 0.03846 0.04617 0.06631 0.08613 0.09603 0.10326 0.10626 0.10773 0.11212 0.11628 0.12087 0.12666 0.13256 0.13915 0.14168 0.14589 0.14750 0.15774 0.16467 0.17022 0.17960 0.18722 0.19116 0.19331 0.19833 0.20226 0.21650 0.22325 0.22880 0.23107 0.24115 0.24626 0.25470 0.26709 0.27164 0.28722 0.29501 0.29730 0.30508 0.30988 0.31912 0.32160 0.32482 0.33494 0.34057 0.34890 0.35204 0.35648 0.36419 0.36960 0.37196 0.37931 0.38540 0.38744 0.39436 0.40024 0.40190 0.41424 0.41701 0.42323 0.42873 0.43257 0.44136 0.46306 0.46657 0.46939 0.48776 0.49560 0.49871 0.52144 0.52768 0.55954 0.57428 0.58212 0.59828 0.60530 0.61523 0.63671 0.63850 0.64541 0.66065 0.67344 0.69416 0.72223 0.74554 0.75098 0.77688 0.79524 0.80050 0.82464 0.83424 0.84951 0.87682 0.89169 0.92136 0.93032 0.93518 0.94845 0.95086 0.95653 0.97028 0.98757 0.99529 0.99746 1.01288 1.04298 1.06093 1.06658 1.08104 1.11641 1.12606 1.13878 1.15067 1.15900 1.17156 1.18353 1.21242 1.23608 1.25257 1.27278 1.27997 1.29705 1.31857 1.36050 1.41565 1.44341 1.48557 1.49931 1.68348 1.71548 22.27798 22.46894 22.47235 22.56377 22.57055 22.60148 22.60574 22.62519 22.63498 22.65725 22.67331 22.69548 22.72725 22.76151 22.78838 31.50855 41.49525 41.53145 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 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85948 0.94580 0.90829 1.20739 0.98356 1.24550 0.45293 0.22507 0.48553 1.13237 0.85947 0.94729 0.91105 1.17658 1.09085 1.16399 0.39046 0.39560 0.36969 1.15933 0.83106 0.82027 0.77893 1.03101 0.96931 1.04686 0.29933 0.19528 0.28432 1.17446 0.81399 0.73763 0.46249 0.85140 0.80116 0.87585 0.01374 0.01092 0.03457 1.17427 0.81413 0.72104 0.72620 0.80970 0.96271 0.87833 0.07287 0.28635 0.14879 1.17442 0.81417 0.74248 0.60425 0.90797 0.82808 0.84501 0.20360 0.08048 0.11755 1.17443 0.81407 0.73962 0.65703 0.87581 0.76534 0.93681 0.10159 0.07630 0.24298 1.17423 0.81425 0.72226 0.70925 0.89942 0.91918 0.89463 0.17669 0.25044 0.18718 1.17441 0.81383 0.75489 0.40314 0.87007 0.85521 0.84988 -0.10020 -0.04002 0.04569 1.17435 0.81375 0.74909 0.50378 0.88052 0.86192 0.85932 -0.10149 0.06810 0.01140 1.17436 0.81381 0.75559 0.44895 0.88005 0.86632 0.85664 -0.19513 0.02358 -0.02503 1.17437 0.81403 0.74922 0.55782 0.88627 0.87192 0.85992 0.17967 0.18585 0.11063 1.17436 0.81398 0.75129 0.54664 0.90171 0.85836 0.85688 0.20201 0.13132 0.16355 1.17438 0.81400 0.75223 0.57000 0.90097 0.86035 0.85256 0.20657 0.15967 0.16239 1.17440 0.81412 0.75292 0.53079 0.87864 0.87089 0.86084 0.04355 0.14978 0.18699 1.17438 0.81399 0.75295 0.55957 0.89214 0.85575 0.86356 0.17682 0.14126 0.19672 1.17441 0.81411 0.75443 0.53671 0.87635 0.86650 0.86150 0.03325 0.15792 0.18354 1.17441 0.81414 0.75441 0.53667 0.88542 0.87030 0.85053 0.10569 0.16386 0.08707 0.50310 0.21442 0.51875 0.24246 0.51203 0.24293 0.51686 0.30973 0.51548 0.25695 0.51335 0.29078 0.51840 0.23070 0.50600 0.23548 0.51050 0.28104 0.51018 0.28449 0.51755 0.26362 0.51826 0.25489 0.51559 0.24360 0.51618 0.25541 0.46828 0.16779 0.49120 0.17508 0.51577 0.24518 0.51578 0.25358 0.51573 0.25285 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 O O N 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 H -0.445903 -0.437329 -0.415703 0.223793 -0.594381 -0.318015 -0.383977 -0.747533 0.373097 0.179260 0.400858 -0.389701 -0.400099 -0.453109 -0.262912 -0.427163 -0.258718 -0.242494 0.282478 0.238788 0.245043 0.173404 0.227573 0.195873 0.250899 0.258529 0.208461 0.205329 0.218835 0.226842 0.240814 0.228411 0.363935 0.333721 0.239040 0.230636 0.231417 0.00000 -1.00264713e+00 -6.34021087e-01 -1.18666085e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5485 -1.6115 -3.0162 4.2649 -114.1396 -107.2316 -105.0814 -5.1809 -11.7126 6.8972 -5.3221 1.5859 3.7362 -5.1809 -11.7126 6.8972 -137.6832 -67.4883 -38.1072 -25.0664 18.8168 -91.9244 -27.1984 -5.7711 2.0017 -12.7165 -4668.8340 -1287.7690 -1013.1216 137.2071 -188.6299 51.3164 -96.0500 -37.6124 -139.8105 -902.9851 -972.3252 -319.2754 -30.6588 -10.0390 78.4555 0 -787.1388259 7.404E-9 6.663E-5 -3.9568495,1.1790994,2.7777501,-3.8518448,-8.7080433,5.1279142 C01 [X(C15H19N1O2)] -1.0026471 -0.6340211 -1.1866609 @ -0.000081988 -0.000099305 -0.000126704 -0.000039348 -0.000032144 0.000114732 0.000091357 -0.000060444 -0.000046738 0.000121827 0.000120336 0.000051787 -0.000249875 -0.000073142 0.000226566 -0.000064074 -0.000142939 -0.000154388 -0.000027028 0.000102563 -0.000068358 0.000128416 0.000013977 0.000080696 0.000124058 0.000046566 0.000011352 -0.000004911 -0.000005939 0.000050116 -0.000033690 0.000004205 -0.000024890 -0.000116624 0.000042187 -0.000045096 0.000020350 -0.000075284 -0.000079015 0.000011433 0.000043884 0.000027236 0.000043199 -0.000052734 0.000030349 0.000037724 -0.000044616 -0.000007761 -0.000091515 0.000013071 -0.000038134 0.000058817 0.000012940 0.000057768 -0.000034669 -0.000011456 -0.000032954 0.000066011 0.000041176 -0.000079308 0.000023200 0.000006908 -0.000015772 -0.000047713 -0.000004151 0.000052988 0.000052785 0.000008823 0.000056624 0.000018866 -0.000022280 -0.000010925 -0.000019270 -0.000038637 0.000009763 -0.000044233 -0.000007018 0.000001973 -0.000039147 -0.000014056 -0.000038574 -0.000017184 0.000010294 -0.000074289 0.000004988 -0.000013618 0.000004805 -0.000024381 0.000034727 0.000027916 -0.000000338 -0.000005660 0.000020909 0.000018980 0.000012722 0.000017140 0.000060516 0.000215039 0.000078761 0.000026791 -0.000006422 -0.000092400 0.000003850 -0.000002194 0.000013228 0.000013581 -0.000001226 -0.000001341 0.000009237 -0.000016152 0.000001939 226.16599999999988 AuxInfo=1/0/N:8,18,17,15,16,14,12,13,5,6,7,11,9,10,4,3,1,2/E:(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3/rA:37OONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s4;s5;s9;s10;s9;s10;s11;s12s14;s11;s13;s16s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s1;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000197289 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:8,18,17,15,16,14,12,13,5,6,7,11,9,10,4,3,1,2/E:(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3/rA:37OONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s4;s5;s9;s10;s9;s10;s11;s12s14;s11;s13;s16s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s1;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3299.inp" -scrdir="/scratch/" chk=000197289-Freq.chk nprocshared=4 mem=3GB #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 000197289 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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| 0.000411 0.000120 0.091524 0.028432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.529814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.5271515507 218 508 218 66 66 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 37 37 37 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 0 226.16599999999988 AuxInfo=1/0/N:8,18,17,15,16,14,12,13,5,6,7,11,9,10,4,3,1,2/E:(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3/rA:37OONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s4;s5;s9;s10;s9;s10;s11;s12s14;s11;s13;s16s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s1;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.409936 0.000000 2.690498 3.855538 0.000000 2.470796 2.519947 1.498914 0.000000 3.416034 4.492154 1.487005 2.599568 0.000000 1.460083 3.003937 2.450430 1.563626 3.156805 0.000000 3.831084 1.472793 2.554360 1.555955 3.107805 2.562424 0.000000 3.045298 3.045324 2.436586 1.547012 3.854611 2.542694 2.550772 0.000000 4.845471 4.692370 2.575082 3.438233 1.538142 4.295231 3.280091 4.639744 0.000000 5.652707 4.871826 3.755578 4.266901 2.625102 4.893926 3.687610 5.615446 1.447394 0.000000 7.041768 5.670683 4.951315 5.419735 3.938237 6.210591 4.600976 6.632323 2.499812 1.455114 0.000000 5.702648 5.353275 3.104095 4.079007 2.521237 5.235881 3.932352 4.922532 1.402849 2.455348 2.830547 0.000000 5.478554 4.864506 4.239155 4.500650 3.080558 4.675070 3.933010 6.000369 2.541330 1.438674 2.476120 3.796839 0.000000 7.633651 6.219112 5.218896 5.823615 4.402558 6.877208 5.073956 6.799097 2.866545 2.498161 1.432808 2.442048 3.791371 0.000000 7.064133 6.083944 4.465086 5.261544 3.859481 6.468671 4.794041 6.045196 2.475767 2.861883 2.453890 1.426714 4.298943 1.394918 0.000000 8.018736 6.328853 6.176914 6.475467 5.122080 7.092688 5.493604 7.753544 3.810920 2.497542 1.434996 4.265525 2.831479 2.491730 3.765718 0.000000 6.680648 5.612511 5.600767 5.712860 4.477136 5.790998 4.934704 7.200557 3.813678 2.472894 2.844041 4.927296 1.396596 4.276842 5.127697 2.442856 0.000000 7.873728 6.309869 6.451297 6.605627 5.343504 6.924325 5.641268 8.005360 4.320485 2.873729 2.463673 5.123104 2.454954 3.770350 4.917366 1.394627 1.430157 0.000000 3.469148 4.324192 1.026602 2.114227 2.108864 3.326970 3.016386 2.484567 2.809206 4.150947 5.149333 2.839758 4.902412 5.130754 4.155014 6.478947 6.257189 6.948344 0.000000 3.087023 4.370265 2.098802 2.737511 1.100883 2.753632 3.182407 4.179546 2.197254 2.741337 4.186842 3.448011 2.635973 4.954718 4.668463 5.144173 3.977153 5.071060 2.981881 0.000000 3.730361 5.552716 2.094539 3.452549 1.108319 3.872866 4.172809 4.515662 2.155329 3.278568 4.500150 2.821857 3.756125 4.838046 4.167314 5.705828 5.118763 5.964476 2.465510 1.761369 0.000000 2.129295 3.154354 2.846725 2.204838 3.014380 1.112777 2.693680 3.500670 4.028665 4.336640 5.687699 5.184505 3.845674 6.549982 6.344170 6.418352 4.864821 6.085804 3.837387 2.280580 3.788143 0.000000 2.086033 2.806152 3.405239 2.205909 4.220611 1.101650 2.921209 2.704688 5.252400 5.753604 7.001206 6.150619 5.458909 7.680267 7.316320 7.795495 6.444397 7.563760 4.167921 3.804950 4.968250 1.788657 0.000000 4.644147 2.143375 2.800924 2.196283 3.352058 3.527011 1.111340 2.804586 3.143175 3.650486 4.291420 3.409965 4.259647 4.473692 4.088666 5.290747 5.244604 5.703325 2.899031 3.731895 4.357165 3.728996 3.921538 0.000000 4.066623 2.040695 2.842214 2.202730 2.843486 2.793403 1.101910 3.513743 2.839308 2.881760 3.870252 3.782566 2.900427 4.607719 4.576547 4.629096 3.848766 4.628474 3.477422 2.681554 3.949937 2.466793 3.294906 1.794042 0.000000 2.671801 4.024056 2.672091 2.185332 4.130058 2.732676 3.509702 1.103820 5.161416 6.252497 7.362535 5.439863 6.597170 7.522772 6.671717 8.531564 7.860511 8.753981 2.691350 4.441550 4.562739 3.800106 2.921876 3.825215 4.358113 0.000000 3.522836 2.709571 3.418334 2.200452 4.747661 2.826413 2.794525 1.104943 5.464833 6.272687 7.246557 5.813181 6.527870 7.481259 6.841495 8.253593 7.614186 8.421062 3.559395 4.917743 5.496001 3.771095 2.540905 3.152748 3.806626 1.775714 0.000000 4.004206 3.468006 2.703571 2.207105 4.083374 3.520827 2.836488 1.107864 4.591675 5.651093 6.487194 4.558136 6.279288 6.424897 5.552563 7.682147 7.482218 8.120427 2.336887 4.644219 4.703262 4.373377 3.765959 2.636254 3.847457 1.799873 1.794537 0.000000 5.527462 5.652408 2.891704 4.034721 2.693222 5.266968 4.221047 4.601634 2.164953 3.453352 3.928401 1.098218 4.698177 3.424624 2.176541 5.363354 5.916006 6.200595 2.316282 3.767826 2.757998 5.422196 6.181556 3.675159 4.312389 4.966366 5.585758 4.131025 0.000000 4.612399 4.671858 3.839142 4.053897 2.739734 3.917041 3.781211 5.598542 2.796349 2.201226 3.476936 4.185325 1.094507 4.690650 4.970103 3.925533 2.146579 3.436953 4.662230 1.955822 3.388351 2.998133 4.723932 4.347876 2.796911 6.074291 6.116292 6.047612 4.910889 0.000000 8.712976 7.025189 6.282466 6.833686 5.498883 7.915246 5.983123 7.747289 3.962966 3.486287 2.185353 3.442906 4.659642 1.096440 2.169673 2.709085 4.900823 4.099603 6.143204 6.035314 5.911137 7.577286 8.678024 5.312292 5.530022 8.508958 8.383788 7.304751 4.335476 5.633485 0.000000 7.802868 6.812725 5.133596 5.960126 4.708385 7.271626 5.555610 6.530254 3.456654 3.957083 3.450857 2.187195 5.394304 2.166515 1.095410 4.655290 6.197606 5.892929 4.632013 5.610172 4.905968 7.257352 8.095397 4.724861 5.485842 7.121226 7.338900 5.882646 2.493608 6.049350 2.508813 0.000000 1.007781 4.669068 2.006000 2.344355 2.749806 1.953166 3.795969 2.950893 4.233504 5.220120 6.585338 4.967470 5.253792 7.053205 6.369487 7.675192 6.555502 7.670753 2.698824 2.681528 2.899724 2.546809 2.821734 4.427363 4.034011 2.540903 3.707089 3.709716 4.691900 4.477225 8.140511 7.055316 0.000000 4.722228 0.989850 4.167074 2.791385 5.044286 3.443926 2.025199 2.777553 5.271262 5.611383 6.343926 5.737528 5.752521 6.719561 6.450497 7.077703 6.542953 7.172075 4.456554 5.063935 6.055078 3.851878 3.105108 2.369534 2.869379 3.783266 2.202091 3.073634 5.894162 5.575200 7.490302 7.056147 4.967009 0.000000 9.046372 7.118900 7.085925 7.387609 6.080850 8.099057 6.335741 8.583872 4.680206 3.483514 2.182937 4.887994 3.928162 2.702705 4.092626 1.096715 3.443148 2.167022 7.290144 6.188319 6.629314 7.463984 8.777180 6.004684 5.545359 9.398890 9.068318 8.415001 5.964290 5.022246 2.455883 4.796977 8.676354 7.806452 0.000000 6.865092 5.967382 6.196086 6.186789 5.114828 5.998864 5.471715 7.698826 4.699946 3.462381 3.939441 5.907019 2.161637 5.372234 6.199447 3.430857 1.095416 2.189337 6.957357 4.418983 5.733269 4.970019 6.560553 5.946760 4.370586 8.313736 8.029769 8.107363 6.848218 2.464107 5.977542 7.276656 6.872303 6.940227 4.344039 0.000000 8.812620 7.086761 7.510479 7.589888 6.412263 7.830987 6.562868 8.987643 5.415783 3.968949 3.458692 6.191895 3.441329 4.656297 5.890812 2.166679 2.191385 1.095304 8.027478 6.077114 7.024742 6.943620 8.403080 6.646954 5.542565 9.757468 9.338925 9.122575 7.276327 4.329583 4.799566 6.815515 8.667377 7.957911 2.505333 2.515716 0.000000 C15H19NO2 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 0 226.16599999999988 AuxInfo=1/0/N:8,18,17,15,16,14,12,13,5,6,7,11,9,10,4,3,1,2/E:(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3/rA:37OONCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s4;s5;s9;s10;s9;s10;s11;s12s14;s11;s13;s16s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s1;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6688696 0.2589273 0.2337567 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= 10731 NPrTT= 54391 LenC2= 9812 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -786.841371923829 -786.926197321091 -0.084825397263 -787.115402821043 -0.189205499952 -787.130895684210 -0.015492863167 -787.136759313442 -0.005863629231 -787.138558722819 -0.001799409377 -787.138625786181 -0.000067063362 -787.138632617990 -0.000006831809 -787.138812848563 -0.000180230573 -787.138813116581 -0.000000268018 -787.138813165349 -0.000000048768 -787.138813520413 -0.000000355064 -787.138813523967 -0.000000003554 -787.138813524307 -0.000000000340 -787.138813524409 -0.000000000101 -787.138813524445 -0.000000000036 -787.138813524 16 7.831348297396e+02 -4.464262565051e+03 1.578461770236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186731. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 4.80D+02 1.25D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 8.77D+01 2.25D+00. 111 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 4.24D-01 7.68D-02. 111 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 8.21D-05 9.90D-04. 65 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.08D-08 1.67D-05. 4 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.53D-12 9.60D-08. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 8.24D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.220 16.267 199.916 -21.146 9.261 120.968 350.175 41.616 434.939 -68.435 28.629 211.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2832S 2017-10-30T17:12:39.000+01:00 -18.76062 -18.73072 -14.00470 -9.94701 -9.94083 -9.93923 -9.92747 -9.92688 -9.92428 -9.92405 -9.91523 -9.91459 -9.91384 -9.91333 -9.91322 -9.91308 -9.91284 -9.89575 -0.92696 -0.90625 -0.83753 -0.80077 -0.75401 -0.72390 -0.70060 -0.67887 -0.66207 -0.62995 -0.61328 -0.59849 -0.56970 -0.56205 -0.53195 -0.51651 -0.47370 -0.46538 -0.45800 -0.45162 -0.44454 -0.42990 -0.40790 -0.40415 -0.40280 -0.39619 -0.38475 -0.38006 -0.36991 -0.36661 -0.35767 -0.35198 -0.34586 -0.33566 -0.33323 -0.32726 -0.31570 -0.30394 -0.29799 -0.29647 -0.27834 -0.26199 -0.25870 -0.22998 -0.22525 -0.20296 -0.19743 -0.18911 -0.07918 -0.05010 -0.01974 0.02985 0.03846 0.04618 0.06631 0.08613 0.09605 0.10325 0.10626 0.10774 0.11213 0.11628 0.12087 0.12666 0.13256 0.13916 0.14171 0.14590 0.14749 0.15775 0.16467 0.17022 0.17960 0.18722 0.19117 0.19332 0.19833 0.20227 0.21650 0.22326 0.22880 0.23108 0.24116 0.24627 0.25472 0.26713 0.27165 0.28724 0.29502 0.29734 0.30511 0.30989 0.31913 0.32162 0.32483 0.33495 0.34060 0.34891 0.35201 0.35649 0.36417 0.36963 0.37194 0.37930 0.38540 0.38741 0.39436 0.40023 0.40192 0.41425 0.41701 0.42323 0.42873 0.43259 0.44137 0.46307 0.46658 0.46940 0.48779 0.49564 0.49872 0.52146 0.52772 0.55950 0.57422 0.58211 0.59826 0.60528 0.61522 0.63671 0.63851 0.64542 0.66065 0.67345 0.69417 0.72221 0.74559 0.75097 0.77691 0.79525 0.80051 0.82465 0.83425 0.84951 0.87682 0.89170 0.92136 0.93034 0.93519 0.94846 0.95085 0.95655 0.97033 0.98759 0.99527 0.99745 1.01289 1.04298 1.06093 1.06659 1.08105 1.11641 1.12607 1.13878 1.15069 1.15900 1.17161 1.18354 1.21244 1.23608 1.25260 1.27281 1.28000 1.29706 1.31860 1.36053 1.41565 1.44342 1.48558 1.49934 1.68348 1.71549 22.27798 22.46894 22.47236 22.56377 22.57055 22.60148 22.60574 22.62518 22.63500 22.65725 22.67331 22.69548 22.72725 22.76151 22.78838 31.50857 41.49526 41.53144 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 O O N 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 H -0.445908 -0.437314 -0.415753 0.224107 -0.594480 -0.317991 -0.384163 -0.747391 0.373158 0.179511 0.400861 -0.389801 -0.400135 -0.453172 -0.262885 -0.427176 -0.258780 -0.242543 0.282469 0.238775 0.245047 0.173384 0.227574 0.195857 0.250922 0.258488 0.208398 0.205250 0.218839 0.226822 0.240824 0.228429 0.363921 0.333717 0.239038 0.230656 0.231446 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 O O N C C C C C C C C C C C C C C C -0.081987 -0.103597 -0.133284 0.224107 -0.110658 0.082966 0.062617 -0.075255 0.373158 0.179511 0.400861 -0.170962 -0.173313 -0.212348 -0.034456 -0.188138 -0.028124 -0.011098 0.00000 -9.18449186e-01 1.26974966e+00 6.00177594e-01 2.04219696e+02 1.62673320e+01 1.99915865e+02 -2.11455498e+01 9.26133994e+00 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