Gaussian 09 GINC-KIMIK2027 CBGUSER 000278371 EM64L-G09RevD.01 25-Mar-2018 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 214.1552999999999 0 1 AuxInfo=1/0/N:12,13,17,9,10,7,8,16,15,4,5,11,6,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,13.3,14.3,15.1,16.1/rA:40OO1N1CCC3CCCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s4;s5;s6;s7;s8;s1s2s11;s3s11;s1;s16;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27843.inp" -scrdir="/scratch/" chk=000278371.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278371 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 14 16 14 15 6 7 9 18 6 8 10 19 11 12 20 21 13 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 17 36 37 38 39 40 1.3716 1.466 1.2117 1.1576 1.5215 1.5437 1.5329 1.1281 1.5211 1.5434 1.534 1.1249 1.3595 1.5258 1.1075 1.1093 1.5239 1.11 1.1075 1.097 1.0978 1.0952 1.0962 1.0965 1.0976 1.4899 1.4285 1.0972 1.0962 1.0964 1.0978 1.0972 1.0953 1.5133 1.1059 1.1041 1.0962 1.1001 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 14 6 6 6 7 7 9 6 6 6 8 8 10 4 4 5 4 4 4 12 12 20 5 5 5 13 13 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 14 7 7 7 30 30 31 8 8 8 33 33 34 1 1 2 1 1 1 17 17 36 16 16 16 38 38 39 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 16 7 9 18 9 18 18 8 10 19 10 19 19 5 11 11 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 2 11 11 17 36 37 36 37 37 38 39 40 39 40 40 117.9488 110.3025 109.9215 110.1876 112.4691 107.3986 106.4536 113.9357 109.8219 108.0506 110.6724 106.5917 107.4883 115.4474 121.4411 123.0972 112.0209 110.2577 109.3271 109.7501 109.1982 106.1061 113.3305 108.2109 111.0038 109.526 109.6634 104.7331 111.1893 110.3809 112.7533 106.9625 108.1079 107.193 111.7325 110.9903 112.3876 107.4015 107.2234 106.8212 123.5244 123.5007 112.9646 111.7355 111.0859 111.8086 107.3495 107.2306 107.3855 110.7548 111.7333 112.122 106.7794 107.1557 108.0328 121.8648 109.3174 128.8137 109.6166 100.3918 108.6457 113.3557 112.9023 111.1189 111.5393 111.3608 111.4171 107.532 107.6846 107.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 3 3 15 15 11 11 8 8 -1 -2 181.4157 estimate D2E/DX2|estimate D2E/DX2 179.2364 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 16 16 14 14 14 7 7 9 9 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 8 8 10 10 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 4 4 5 5 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 15 15 1 1 1 36 36 36 37 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 2 11 17 36 37 5 11 5 11 5 11 12 20 21 12 20 21 12 20 21 24 25 26 24 25 26 24 25 26 4 11 4 11 4 11 13 22 23 13 22 23 13 22 23 27 28 29 27 28 29 27 28 29 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 38 39 40 38 39 40 38 39 40 4.686 -175.9943 77.982 -162.4639 -45.8174 -66.4704 114.8646 58.1071 -120.558 175.1232 -3.5418 -165.7205 71.7444 -44.539 71.1757 -51.3594 -167.6428 -45.6194 -168.1545 75.562 56.1901 174.7332 -65.415 179.5071 -61.9498 57.902 -63.1353 55.4079 175.2596 124.7994 -56.5601 -110.4108 68.2296 6.554 -174.8056 -56.2819 -177.9558 67.6448 179.3837 57.7098 -56.6896 62.7959 -58.878 -173.2774 50.46 170.3122 -70.1326 177.1117 -63.0361 56.5191 -66.8563 52.9959 172.5511 -2.55 176.2016 178.8889 -2.3594 58.2768 178.13 -61.9216 -178.9001 -59.0468 60.9015 -62.979 56.8742 176.8225 -178.5346 62.5571 -58.8942 -57.5998 -176.5081 62.0406 56.8102 -62.098 176.4507 -145.5775 33.6811 35.5531 -145.1884 169.7644 -70.0957 49.3914 58.5113 178.6512 -61.8617 -68.9683 51.1717 170.6588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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= 11026 NPrTT= 55041 LenC2= 10164 LenP2D= 32836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.16D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00205 0.00241 0.00295 0.00337 0.00360 0.00445 0.00540 0.00608 0.00791 0.01463 0.01910 0.02058 0.02498 0.03136 0.03482 0.03576 0.04047 0.04481 0.04730 0.04797 0.04931 0.05098 0.05262 0.05274 0.05392 0.05428 0.05433 0.05462 0.05581 0.05599 0.05633 0.05647 0.05671 0.05690 0.05843 0.06005 0.06221 0.07372 0.08411 0.08800 0.08978 0.11633 0.12156 0.12550 0.13785 0.14706 0.15313 0.15904 0.15988 0.15996 0.16000 0.16001 0.16003 0.16007 0.16011 0.16021 0.16022 0.16055 0.16081 0.16176 0.16757 0.17866 0.18824 0.19375 0.21544 0.22306 0.22715 0.24395 0.24876 0.25587 0.26319 0.27030 0.28224 0.28840 0.29130 0.29610 0.29853 0.30120 0.30337 0.30840 0.31058 0.31116 0.32293 0.32631 0.32707 0.32878 0.33023 0.33198 0.33424 0.33578 0.33760 0.33842 0.33932 0.33971 0.33991 0.34011 0.34015 0.34035 0.34092 0.34095 0.34108 0.34180 0.34219 0.34304 0.34874 0.37150 0.40196 0.41302 0.48039 0.57739 0.85026 0.90590 1.24131 RFO step: Lambda=-1.21248708D-08. 1 2 0.00038121 0.00000011 0.00000008 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.63458 2.82583 2.37795 2.26124 2.89318 2.95913 2.93764 2.08114 2.90804 2.95181 2.94676 2.09282 2.63033 2.91733 2.09457 2.09150 2.91592 2.09543 2.08448 2.08803 2.08582 2.08873 2.08598 2.08930 2.08486 2.84071 2.72969 2.08944 2.08897 2.08768 2.08830 2.08861 2.09032 2.89333 2.08131 2.08667 2.08980 2.08402 2.08510 2.04099 1.92753 1.94409 1.89794 1.95853 1.84992 1.88187 2.02135 1.94008 1.85064 1.92546 1.84999 1.86601 2.02484 2.12837 2.12955 1.97150 1.92031 1.89177 1.91530 1.89754 1.86403 2.00746 1.85299 1.92540 1.90475 1.91433 1.85154 1.93947 1.90970 1.97001 1.87399 1.88929 1.87796 1.94821 1.90999 1.94276 1.88667 1.89144 1.88276 2.17591 2.11941 1.98778 1.93353 1.92626 1.95873 1.88131 1.88677 1.87446 1.92581 1.94693 1.94848 1.87593 1.88015 1.88361 2.13735 1.91481 2.23067 1.93125 1.80220 1.89501 1.95645 1.94591 1.92718 1.91240 1.93610 1.93363 1.88819 1.88898 1.90336 3.15493 3.12623 0.00798 3.12276 1.51642 -2.67028 -0.62449 -1.25158 1.92073 0.93709 -2.17378 3.00859 -0.10228 -2.98379 1.15247 -0.87993 1.11892 -1.02800 -3.06041 -0.93099 -3.07792 1.17287 0.98177 3.04817 -1.14448 -3.13009 -1.06369 1.02685 -1.09932 0.96708 3.05762 2.21025 -0.96209 -1.85753 1.25331 0.16422 -3.00811 -0.96845 -3.07666 1.20782 3.09203 0.98381 -1.01489 1.07794 -1.03028 -3.02898 0.95428 3.04202 -1.16171 -3.06197 -0.97423 1.10523 -1.05798 1.02976 3.10922 -0.08124 3.04612 3.09292 -0.06291 0.96869 3.05099 -1.14211 3.11839 -1.08249 1.00760 -1.13187 0.95043 3.04052 -3.08632 1.11295 -0.99609 -1.00666 -3.09058 1.08356 1.01482 -1.06909 3.10505 2.98688 -0.18335 -0.14143 2.97153 3.04537 -1.15423 0.96233 1.04383 3.12742 -1.03920 -1.12683 0.95676 3.07332 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00011 0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00007 -0.00009 0.00006 0.00018 -0.00002 0.00010 0.00002 0.00015 0.00009 0.00008 0.00008 0.00018 0.00017 0.00017 0.00012 0.00011 0.00011 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 -0.00006 -0.00002 -0.00001 -0.00002 0.00012 0.00009 -0.00002 -0.00004 0.00019 0.00019 0.00021 0.00014 0.00015 0.00016 0.00015 0.00015 0.00017 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00003 -0.00005 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00012 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00009 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00005 0.00001 -0.00003 0.00002 0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00003 0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00013 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00006 -0.00002 0.00008 0.00000 0.00008 0.00000 0.00025 0.00025 0.00027 0.00017 0.00017 0.00019 0.00021 0.00022 0.00024 -0.00008 -0.00009 -0.00010 -0.00008 -0.00008 -0.00010 -0.00009 -0.00010 -0.00011 0.00004 0.00012 -0.00004 0.00004 0.00000 0.00008 0.00011 0.00009 0.00010 0.00020 0.00018 0.00019 0.00014 0.00013 0.00013 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 -0.00006 -0.00003 -0.00001 -0.00002 0.00020 0.00010 0.00011 0.00001 0.00011 0.00011 0.00012 0.00009 0.00009 0.00010 0.00007 0.00008 0.00009 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00050 0.00052 0.00060 0.00062 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 2.63454 2.82584 2.37795 2.26125 2.89321 2.95912 2.93762 2.08114 2.90802 2.95178 2.94675 2.09281 2.63029 2.91733 2.09457 2.09150 2.91591 2.09544 2.08448 2.08803 2.08582 2.08874 2.08598 2.08931 2.08487 2.84073 2.72969 2.08945 2.08897 2.08769 2.08830 2.08862 2.09033 2.89331 2.08131 2.08667 2.08979 2.08403 2.08511 2.04095 1.92749 1.94419 1.89793 1.95852 1.84994 1.88184 2.02136 1.94003 1.85065 1.92543 1.85001 1.86606 2.02486 2.12835 2.12955 1.97148 1.92029 1.89179 1.91531 1.89755 1.86401 2.00745 1.85298 1.92539 1.90476 1.91432 1.85154 1.93948 1.90970 1.97002 1.87398 1.88929 1.87794 1.94823 1.91000 1.94274 1.88667 1.89144 1.88276 2.17592 2.11941 1.98777 1.93352 1.92628 1.95873 1.88130 1.88676 1.87445 1.92580 1.94694 1.94848 1.87593 1.88016 1.88360 2.13738 1.91483 2.23062 1.93122 1.80222 1.89498 1.95649 1.94591 1.92717 1.91241 1.93611 1.93364 1.88818 1.88899 1.90334 3.15507 3.12625 0.00797 3.12277 1.51638 -2.67026 -0.62449 -1.25152 1.92071 0.93717 -2.17378 3.00867 -0.10228 -2.98354 1.15272 -0.87966 1.11909 -1.02783 -3.06021 -0.93077 -3.07770 1.17311 0.98169 3.04809 -1.14457 -3.13017 -1.06377 1.02675 -1.09941 0.96698 3.05751 2.21029 -0.96197 -1.85757 1.25336 0.16423 -3.00803 -0.96834 -3.07657 1.20792 3.09223 0.98399 -1.01470 1.07808 -1.03015 -3.02885 0.95427 3.04202 -1.16171 -3.06203 -0.97428 1.10517 -1.05801 1.02975 3.10920 -0.08103 3.04622 3.09303 -0.06290 0.96879 3.05110 -1.14199 3.11848 -1.08239 1.00770 -1.13180 0.95051 3.04061 -3.08634 1.11294 -0.99611 -1.00668 -3.09059 1.08355 1.01481 -1.06910 3.10504 2.98738 -0.18283 -0.14083 2.97215 3.04535 -1.15425 0.96230 1.04378 3.12736 -1.03927 -1.12691 0.95667 3.07322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.002076 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313944e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 14 16 14 15 6 7 9 18 6 8 10 19 11 12 20 21 13 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 17 36 37 38 39 40 1.3942 1.4954 1.2584 1.1966 1.531 1.5659 1.5545 1.1013 1.5389 1.562 1.5594 1.1075 1.3919 1.5438 1.1084 1.1068 1.543 1.1089 1.1031 1.1049 1.1038 1.1053 1.1039 1.1056 1.1033 1.5032 1.4445 1.1057 1.1054 1.1048 1.1051 1.1052 1.1062 1.5311 1.1014 1.1042 1.1059 1.1028 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 14 6 6 6 7 7 9 6 6 6 8 8 10 4 4 5 4 4 4 12 12 20 5 5 5 13 13 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 14 7 7 7 30 30 31 8 8 8 33 33 34 1 1 2 1 1 1 17 17 36 16 16 16 38 38 39 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 16 7 9 18 9 18 18 8 10 19 10 19 19 5 11 11 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 2 11 11 17 36 37 36 37 37 38 39 40 39 40 40 116.9398 110.4394 111.3883 108.7442 112.2158 105.9927 107.8234 115.815 111.1582 106.0338 110.3207 105.9966 106.9145 116.0148 121.9467 122.0142 112.9584 110.0254 108.3904 109.7386 108.721 106.8012 115.0188 106.1682 110.3171 109.1339 109.6829 106.0856 111.1232 109.4176 112.8734 107.3717 108.2485 107.599 111.6244 109.4342 111.312 108.0983 108.3714 107.8744 124.6707 121.4332 113.8916 110.7829 110.3668 112.2268 107.7909 108.1039 107.3986 110.3408 111.5508 111.6397 107.4831 107.7246 107.9227 122.461 109.7104 127.8078 110.6522 103.2585 108.5762 112.0962 111.4922 110.4191 109.5727 110.9301 110.7891 108.1851 108.2306 109.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 3 15 11 8 -1 180.7643 -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 16 16 14 14 14 7 7 9 9 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 8 8 10 10 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 4 4 5 5 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 15 15 1 1 1 36 36 36 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 16 16 16 16 14 14 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 2 11 17 36 37 5 11 5 11 5 11 12 20 21 12 20 21 12 20 21 24 25 26 24 25 26 24 25 26 4 11 4 11 4 11 13 22 23 13 22 23 13 22 23 27 28 29 27 28 29 27 28 29 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 38 39 40 38 39 40 38 39 0.4575 178.9211 86.8843 -152.9956 -35.7808 -71.7103 110.0499 53.6915 -124.5482 172.3796 -5.8602 -170.9584 66.0317 -50.4163 64.1096 -58.9003 -175.3483 -53.3417 -176.3516 67.2004 56.2514 174.6473 -65.5736 -179.3409 -60.9449 58.8341 -62.9864 55.4096 175.1886 126.6379 -55.1236 -106.4289 71.8096 9.4093 -172.3522 -55.4879 -176.2799 69.2029 177.1603 56.3683 -58.149 61.7615 -59.0306 -173.5478 54.6761 174.2947 -66.5608 -175.4379 -55.8193 63.3252 -60.6176 59.0009 178.1454 -4.6545 174.5298 177.2112 -3.6045 55.5017 174.8091 -65.4379 178.6708 -62.0219 57.7312 -64.8516 54.4558 174.2088 -176.8329 63.7675 -57.0719 -57.6774 -177.0769 62.0837 58.1449 -61.2546 177.906 171.1354 -10.5054 -8.1034 170.2559 174.4869 -66.1323 55.1376 59.8073 179.188 -59.542 -64.5627 54.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 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3.418482 4.158516 2.833596 4.689730 4.029928 7.125210 7.714770 3.618957 0.000000 6.104356 4.648599 6.120138 2.206646 2.947367 2.842491 1.108396 3.570659 2.832765 4.299277 4.049288 2.183485 3.183190 4.785778 5.111798 7.168022 7.848201 3.076234 2.265402 0.000000 4.955938 3.376402 5.610579 2.184159 3.478285 2.691129 1.106774 3.884268 3.528637 4.936425 3.367875 2.169105 3.199390 3.674252 4.535279 5.837191 6.687331 2.506757 3.340026 1.778391 0.000000 6.382237 6.407220 4.260986 4.593108 2.152698 3.529024 4.707398 1.108854 5.036934 2.714181 4.214497 6.172766 2.175358 5.667432 4.023578 7.836422 8.679259 5.538136 2.415717 4.077812 4.735163 0.000000 4.902650 5.384792 2.602096 4.380397 2.202994 2.968252 4.753136 1.103058 5.178848 2.791924 3.054378 6.296887 2.178133 4.443979 2.481007 6.354219 7.296093 5.068189 3.074974 4.509693 4.516839 1.767509 0.000000 5.277024 4.223007 5.662032 2.208044 3.321764 2.787010 3.553574 4.873426 1.104939 3.316919 3.643029 4.140603 5.608127 4.187888 4.675841 6.281074 6.225762 2.534392 3.229393 3.850380 4.370264 5.375672 5.349663 0.000000 6.152585 4.478875 6.900478 2.185345 4.099900 3.495772 2.835010 5.513539 1.103766 4.592264 4.535217 2.800856 5.826703 4.862619 5.801387 6.990556 7.026520 2.458616 3.619832 3.186576 3.849108 6.017293 6.210093 1.779735 0.000000 6.265105 5.064428 6.127696 2.230252 2.805564 2.886688 2.871849 4.217221 1.105310 3.179156 4.183121 3.540292 4.782369 5.038409 5.171384 7.397886 7.620961 3.106840 2.133508 2.668197 3.855330 4.501921 5.006066 1.790941 1.782625 0.000000 5.524696 5.382937 4.409901 3.431120 2.217827 2.787122 4.596890 3.533913 2.936938 1.103855 3.546234 5.740887 4.816392 4.752942 3.825999 6.868906 7.053287 4.146883 2.519003 4.449851 5.171009 3.714289 3.831171 2.512538 3.967444 2.678272 0.000000 6.382604 6.470319 4.402503 4.445908 2.191169 3.505427 5.204135 2.759708 4.226420 1.105611 4.258504 6.524468 4.205799 5.700998 4.133951 7.841615 8.275408 5.342090 2.476239 4.741370 5.621949 2.445931 3.072734 4.125852 5.266917 3.646275 1.788608 0.000000 4.855398 5.393400 2.861180 4.140918 2.213437 2.876048 5.214526 2.848552 4.259854 1.103260 3.064488 6.594643 4.308952 4.427812 2.650139 6.309362 6.717383 4.758305 3.092900 5.105191 5.440161 3.119726 2.630889 3.912441 5.354694 4.133959 1.789789 1.785591 0.000000 5.927883 3.687875 7.441667 2.818858 5.222973 4.184494 2.194801 6.112747 3.483640 6.361406 4.841068 1.105687 5.678725 4.600116 6.257070 6.399949 6.799349 2.500156 4.881689 3.106699 2.548854 6.885238 6.763137 4.299380 3.038567 4.147459 6.155767 7.129537 6.951845 0.000000 7.048811 5.004354 8.006080 3.546446 5.338106 4.718577 2.189320 5.938777 4.165693 6.656302 5.604188 1.105437 5.212739 5.703346 6.891298 7.687870 8.296445 3.725378 4.758555 2.539894 2.474914 6.546907 6.763715 5.198509 3.832729 4.403635 6.623657 7.211483 7.386385 1.786462 0.000000 6.991480 4.949886 7.898213 2.918325 4.939485 4.352267 2.212249 5.946967 2.885535 5.954069 5.408596 1.104755 5.668835 5.602208 6.753981 7.706269 8.032919 3.161230 4.262693 2.540083 3.105753 6.473994 6.795438 3.887107 2.261778 3.158812 5.652709 6.520326 6.770648 1.789462 1.781241 0.000000 6.313595 6.229547 4.749461 5.103170 3.564072 4.193955 4.651606 2.188065 6.109660 4.747502 4.552051 6.030176 1.105081 5.647802 4.459638 7.571991 8.744789 5.837217 3.811356 4.184386 4.142062 2.501456 2.510060 6.680441 6.924753 5.830940 5.689463 4.830531 4.968325 6.661510 6.076076 6.677924 0.000000 4.872313 4.497613 4.160812 3.683889 2.929868 2.901619 3.281775 2.203506 4.953289 4.359832 3.166793 4.676989 1.105245 4.050138 3.493173 6.052831 7.204040 4.241877 3.282185 3.189809 2.594855 3.106892 2.548230 5.537093 5.700717 4.962572 5.106950 4.830082 4.577144 5.129916 4.852330 5.456899 1.782313 0.000000 6.366538 5.682059 5.367698 3.919952 2.880750 3.465747 3.196787 2.205311 4.784901 4.300769 4.298265 4.489493 1.106151 5.367273 4.722842 7.602286 8.606950 4.783114 2.652401 2.516073 2.948250 2.550009 3.108720 5.545467 5.468857 4.429760 5.006903 4.446472 4.871074 5.275174 4.526717 5.028175 1.785796 1.788180 0.000000 2.050513 3.744190 4.646237 6.327281 6.920289 5.712300 7.127471 7.172244 7.456737 7.333367 4.385155 7.918255 7.320945 3.275767 4.338262 1.101383 2.196796 5.676041 7.794287 7.944775 6.580980 8.212039 6.605812 7.206560 7.992006 8.270538 7.527247 8.342244 6.737953 7.368367 8.556297 8.676463 7.821722 6.437330 8.088555 0.000000 2.123075 2.434021 5.254889 5.322147 6.521634 5.107606 5.950955 6.946400 6.521661 7.191150 4.017963 6.493416 6.878987 2.583369 4.550378 1.104219 2.191424 4.503014 7.203850 6.898873 5.409861 8.039978 6.644074 6.440077 6.870348 7.427442 7.279004 8.246645 6.852277 5.816813 7.092070 7.283737 7.522467 5.902274 7.446507 1.811339 0.000000 3.441803 4.163204 6.430586 6.827243 8.041244 6.658843 7.807531 8.709916 7.632902 8.293851 5.559060 8.234648 8.969002 4.220122 5.913680 2.168320 1.105872 5.922090 8.766756 8.768445 7.516043 9.734025 8.321981 7.214963 7.909074 8.622986 8.147947 9.380513 7.817707 7.462084 9.001988 8.807479 9.671104 8.106401 9.556140 2.533923 2.557308 0.000000 2.804829 2.899952 5.751924 5.248935 6.662505 5.246775 6.352125 7.546502 5.915401 6.901791 4.353693 6.755968 7.889823 3.076289 5.003162 2.183296 1.102815 4.329681 7.288271 7.303603 6.240879 8.536667 7.318639 5.473471 6.162517 6.930076 6.632357 8.004416 6.576139 6.030819 7.624329 7.219593 8.722717 7.111272 8.361063 3.110789 2.514780 1.788962 0.000000 2.715691 4.026843 5.156703 6.209302 6.992662 5.778923 7.418416 7.702975 6.867868 6.981611 4.640861 8.091813 8.235291 3.632770 4.760608 2.181949 1.103389 5.487035 7.811380 8.248300 7.240182 8.644420 7.235014 6.286974 7.330935 7.760772 6.830831 8.035279 6.389825 7.500320 8.964261 8.574064 8.943921 7.524224 8.892974 2.549484 3.106553 1.789940 1.796713 0.000000 0.5306127 0.3316130 0.2518742 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= 211 211 211 212 212 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 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= 11026 NPrTT= 55041 LenC2= 10115 LenP2D= 32534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.001532681008 -751.005611273203 -0.004078592195 -751.270070895384 -0.264459622180 -750.414157138479 0.855913756905 -751.364637458069 -0.950480319590 -751.442403000357 -0.077765542289 -751.445814961212 -0.003411960854 -751.445930718980 -0.000115757769 -751.445972950073 -0.000042231093 -751.445983564060 -0.000010613987 -751.446080238873 -0.000096674813 -751.446080280772 -0.000000041899 -751.446080532971 -0.000000252199 -751.446080654799 -0.000000121828 -751.446080682330 -0.000000027531 -751.446080683580 -0.000000001250 -751.446080683710 -0.000000000130 -751.446080683723 -0.000000000014 -751.446080683720 0.000000000003 -751.446080684 19 7.484211175347e+02 -4.323068561549e+03 1.536371306789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84431332e-01 1.23564035e+00 2.32086218e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009093056 -0.011513948 -0.014783731 0.022255658 0.040194030 0.051174140 -0.001571401 -0.081035188 -0.031688628 0.018337257 0.001924645 -0.001301505 -0.008669744 0.004352652 0.000061151 -0.011002149 0.013981652 0.009890819 -0.002479139 0.000735587 -0.007301512 -0.004162370 -0.008030100 -0.004252711 -0.000094521 0.002302747 0.007933818 -0.001736147 -0.007257773 0.007325930 0.009557755 -0.007917447 -0.001929428 -0.000326987 0.005230564 0.001445206 -0.000742643 0.000620497 -0.008809290 -0.017753804 -0.026619233 -0.033874594 -0.000389156 0.071229621 0.024770974 0.002753259 0.002126612 -0.011285648 0.004487299 -0.005110050 0.008890836 -0.014995065 -0.004925226 -0.003309638 0.008014924 -0.007000108 -0.003117655 -0.000546528 0.000423636 -0.000119301 0.000036894 0.001172864 0.002153776 0.000072524 0.001266267 0.001854498 0.000425321 0.001941893 0.001956233 0.002192901 -0.003374231 0.002867237 0.000859278 0.003872785 0.001657137 -0.006508526 -0.001291909 -0.000507443 0.000861452 0.001464246 0.005400395 -0.006318812 -0.000263072 -0.001100854 0.002861471 -0.002053200 -0.002502774 0.005819883 -0.000521602 -0.000417990 -0.002646306 0.004173145 -0.003558136 -0.002300205 0.001462336 0.005075266 -0.001594879 -0.001745284 -0.004697852 0.004743722 0.001088679 -0.000137150 -0.003419988 0.005139672 0.002388709 0.006302439 0.002600004 0.003671534 0.002791842 0.000069826 -0.000069702 0.005638960 0.001701948 -0.001805365 -0.000632279 0.002252648 0.001634023 -0.001029131 -0.002670186 -0.003580774 0.081035188 0.013913384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.460974140896 -751.460991621325 -0.000017480429 -751.460991667582 -0.000000046258 -751.460991709034 -0.000000041452 -751.460991739468 -0.000000030434 -751.460991747135 -0.000000007667 -751.460991747438 -0.000000000303 -751.460991747421 0.000000000017 -751.460991747413 0.000000000008 -751.460991747 9 7.475031710419e+02 -4.279553912173e+03 1.515268138108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.000008112 -0.000004417 0.000003914 -0.000004070 0.000004484 -0.000021579 -0.000022395 0.000004539 -0.000002002 -0.000000841 0.000005344 0.000003244 -0.000003146 0.000008706 0.000005739 -0.000004607 0.000000935 0.000005617 -0.000007233 -0.000014296 0.000020518 0.000004330 -0.000003138 -0.000000886 -0.000000888 0.000005021 -0.000002259 0.000001032 0.000026061 -0.000008654 0.000000312 -0.000004218 0.000023913 0.000009055 0.000005313 -0.000004267 0.000007724 -0.000002501 -0.000001900 -0.000001480 0.000002885 -0.000000874 0.000005579 0.000002577 -0.000000236 -0.000007862 -0.000001762 -0.000001680 -0.000002403 -0.000000530 -0.000000939 0.000000276 -0.000000500 0.000000633 -0.000004386 0.000003822 -0.000000599 -0.000004698 -0.000005894 -0.000000988 0.000000209 -0.000004377 -0.000001666 0.000002319 -0.000004875 0.000001441 -0.000001925 -0.000003673 -0.000002384 -0.000004150 -0.000004482 -0.000000933 -0.000005999 0.000001361 -0.000002032 -0.000007401 0.000002190 -0.000000217 0.000002670 0.000001699 0.000001058 0.000002188 -0.000002461 -0.000000130 0.000001614 0.000005438 0.000000842 -0.000005041 0.000006244 0.000004233 -0.000003107 0.000002848 0.000003453 -0.000003198 0.000002799 0.000003467 0.000003145 -0.000000450 0.000001255 0.000006241 -0.000002465 -0.000000557 0.000009451 -0.000002562 0.000000560 0.000012520 -0.000002601 -0.000002146 0.000008551 214.1552999999999 AuxInfo=1/0/N:12,13,17,9,10,7,8,16,15,4,5,11,6,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,13.3,14.3,15.1,16.1/rA:40OO1N1CCC3CCCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s4;s5;s6;s7;s8;s1s2s11;s3s11;s1;s16;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278371 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:12,13,17,9,10,7,8,16,15,4,5,11,6,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,13.3,14.3,15.1,16.1/rA:40OO1N1CCC3CCCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s4;s5;s6;s7;s8;s1s2s11;s3s11;s1;s16;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28892.inp" -scrdir="/scratch/" chk=000278371-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 000278371 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000188 0.000051 0.103152 0.027259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.179555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.3216002531 216 500 216 65 65 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 0 214.1552999999999 AuxInfo=1/0/N:12,13,17,9,10,7,8,16,15,4,5,11,6,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,13.3,14.3,15.1,16.1/rA:40OO1N1CCC3CCCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s4;s5;s6;s7;s8;s1s2s11;s3s11;s1;s16;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326014 0.000000 3.239848 4.766372 0.000000 4.411269 2.934356 5.041341 0.000000 4.918633 4.604898 3.715132 2.603614 0.000000 3.694407 3.076332 3.572416 1.531006 1.538868 0.000000 5.358860 3.666118 5.920849 1.565903 3.220224 2.543710 0.000000 5.346636 5.355778 3.525859 3.812462 1.562030 2.627082 3.988605 0.000000 5.509584 4.146002 5.894131 1.554532 3.053837 2.548814 2.590247 4.526647 0.000000 5.346168 5.416397 3.716087 3.581949 1.559356 2.555773 4.547807 2.561891 3.502088 0.000000 2.370035 2.482410 2.640954 2.556670 2.564479 1.391908 3.557646 3.196238 3.669213 3.240286 0.000000 6.313038 4.245727 7.342234 2.592529 4.678981 3.925743 1.543784 5.515307 3.146406 5.882290 4.838336 0.000000 5.654280 5.345920 4.391939 4.005641 2.619082 3.162420 3.613510 1.543039 5.014579 3.971655 3.695241 5.049333 0.000000 1.394158 1.258355 3.525679 3.059520 3.979272 2.564698 3.992709 4.611189 4.256244 4.642057 1.503241 4.934254 4.827154 0.000000 2.565243 3.674041 1.196595 3.889535 2.962972 2.474073 4.810111 3.105791 4.836410 3.254447 1.444492 6.190393 3.862834 2.470865 0.000000 1.495363 2.760417 4.616965 5.437577 6.331764 5.001676 6.291413 6.779056 6.523642 6.785233 3.768498 6.993462 6.938910 2.463497 4.049546 0.000000 2.489043 3.351349 5.448399 5.868755 6.970002 5.616210 6.933488 7.672657 6.664269 7.189321 4.512810 7.481232 8.013268 3.242937 4.879290 1.531084 0.000000 3.903567 2.072575 5.254960 1.101292 3.523071 2.154170 2.148292 4.661326 2.162739 4.380282 2.627492 2.729976 4.775440 2.543811 4.063286 4.700565 5.028678 0.000000 5.782517 5.081026 4.819419 2.543227 1.107475 2.129803 2.830459 2.149394 2.691189 2.159395 3.418482 4.158517 2.833596 4.689730 4.029929 7.125210 7.714770 3.618957 0.000000 6.104356 4.648599 6.120138 2.206646 2.947367 2.842491 1.108396 3.570658 2.832764 4.299277 4.049287 2.183486 3.183189 4.785778 5.111798 7.168022 7.848201 3.076234 2.265401 0.000000 4.955938 3.376402 5.610579 2.184159 3.478285 2.691129 1.106774 3.884267 3.528638 4.936425 3.367875 2.169105 3.199389 3.674252 4.535278 5.837191 6.687332 2.506758 3.340025 1.778392 0.000000 6.382237 6.407220 4.260986 4.593108 2.152698 3.529025 4.707398 1.108854 5.036934 2.714181 4.214497 6.172767 2.175358 5.667432 4.023578 7.836422 8.679259 5.538137 2.415718 4.077812 4.735163 0.000000 4.902649 5.384792 2.602096 4.380397 2.202994 2.968252 4.753136 1.103058 5.178848 2.791924 3.054378 6.296887 2.178134 4.443979 2.481007 6.354219 7.296093 5.068190 3.074975 4.509693 4.516839 1.767509 0.000000 5.277024 4.223008 5.662033 2.208044 3.321764 2.787010 3.553575 4.873427 1.104938 3.316920 3.643029 4.140603 5.608127 4.187888 4.675841 6.281074 6.225762 2.534393 3.229393 3.850380 4.370265 5.375672 5.349663 0.000000 6.152584 4.478875 6.900478 2.185344 4.099900 3.495772 2.835011 5.513539 1.103766 4.592264 4.535216 2.800856 5.826702 4.862619 5.801387 6.990556 7.026520 2.458616 3.619832 3.186576 3.849109 6.017293 6.210093 1.779734 0.000000 6.265104 5.064428 6.127697 2.230252 2.805564 2.886688 2.871849 4.217222 1.105309 3.179156 4.183121 3.540292 4.782368 5.038409 5.171384 7.397886 7.620961 3.106840 2.133509 2.668196 3.855330 4.501922 5.006066 1.790941 1.782625 0.000000 5.524695 5.382936 4.409901 3.431120 2.217827 2.787122 4.596890 3.533914 2.936937 1.103855 3.546234 5.740887 4.816393 4.752942 3.825999 6.868906 7.053287 4.146884 2.519003 4.449851 5.171009 3.714289 3.831172 2.512538 3.967444 2.678272 0.000000 6.382603 6.470318 4.402503 4.445908 2.191169 3.505427 5.204135 2.759709 4.226419 1.105611 4.258504 6.524468 4.205799 5.700999 4.133951 7.841615 8.275408 5.342090 2.476239 4.741369 5.621949 2.445931 3.072734 4.125852 5.266917 3.646276 1.788609 0.000000 4.855398 5.393400 2.861180 4.140919 2.213437 2.876049 5.214526 2.848553 4.259854 1.103260 3.064488 6.594644 4.308952 4.427812 2.650139 6.309362 6.717383 4.758305 3.092900 5.105191 5.440161 3.119727 2.630889 3.912442 5.354694 4.133960 1.789789 1.785591 0.000000 5.927883 3.687875 7.441667 2.818858 5.222974 4.184493 2.194801 6.112746 3.483640 6.361407 4.841067 1.105686 5.678725 4.600116 6.257070 6.399949 6.799349 2.500155 4.881689 3.106699 2.548855 6.885238 6.763137 4.299379 3.038568 4.147459 6.155767 7.129537 6.951845 0.000000 7.048810 5.004353 8.006080 3.546445 5.338107 4.718576 2.189319 5.938776 4.165692 6.656302 5.604187 1.105437 5.212738 5.703346 6.891298 7.687870 8.296444 3.725378 4.758555 2.539895 2.474914 6.546908 6.763715 5.198508 3.832729 4.403634 6.623657 7.211482 7.386385 1.786461 0.000000 6.991480 4.949886 7.898213 2.918325 4.939485 4.352267 2.212250 5.946967 2.885535 5.954070 5.408596 1.104755 5.668834 5.602209 6.753981 7.706269 8.032919 3.161231 4.262693 2.540083 3.105754 6.473994 6.795438 3.887107 2.261779 3.158812 5.652709 6.520326 6.770649 1.789462 1.781240 0.000000 6.313595 6.229546 4.749461 5.103169 3.564072 4.193955 4.651605 2.188065 6.109660 4.747502 4.552050 6.030176 1.105081 5.647802 4.459638 7.571991 8.744789 5.837217 3.811356 4.184386 4.142061 2.501456 2.510060 6.680440 6.924752 5.830940 5.689463 4.830530 4.968325 6.661509 6.076076 6.677924 0.000000 4.872312 4.497613 4.160812 3.683889 2.929869 2.901620 3.281775 2.203505 4.953290 4.359832 3.166793 4.676990 1.105245 4.050139 3.493173 6.052831 7.204040 4.241878 3.282186 3.189809 2.594855 3.106892 2.548230 5.537094 5.700718 4.962572 5.106951 4.830081 4.577144 5.129917 4.852330 5.456899 1.782312 0.000000 6.366538 5.682059 5.367699 3.919952 2.880751 3.465747 3.196787 2.205311 4.784901 4.300770 4.298265 4.489493 1.106150 5.367274 4.722842 7.602286 8.606951 4.783114 2.652401 2.516073 2.948249 2.550010 3.108720 5.545467 5.468857 4.429760 5.006904 4.446471 4.871075 5.275174 4.526716 5.028175 1.785796 1.788181 0.000000 2.050514 3.744190 4.646237 6.327282 6.920290 5.712300 7.127472 7.172243 7.456738 7.333367 4.385156 7.918255 7.320946 3.275767 4.338262 1.101383 2.196797 5.676041 7.794287 7.944775 6.580981 8.212039 6.605812 7.206561 7.992007 8.270539 7.527247 8.342244 6.737954 7.368368 8.556297 8.676464 7.821722 6.437330 8.088555 0.000000 2.123075 2.434021 5.254889 5.322148 6.521634 5.107605 5.950955 6.946400 6.521662 7.191149 4.017963 6.493416 6.878988 2.583369 4.550377 1.104219 2.191425 4.503014 7.203849 6.898874 5.409861 8.039978 6.644074 6.440077 6.870348 7.427442 7.279004 8.246645 6.852277 5.816812 7.092070 7.283738 7.522466 5.902274 7.446507 1.811339 0.000000 3.441804 4.163204 6.430586 6.827244 8.041245 6.658843 7.807532 8.709916 7.632902 8.293851 5.559060 8.234648 8.969003 4.220122 5.913680 2.168320 1.105872 5.922090 8.766756 8.768445 7.516043 9.734025 8.321981 7.214964 7.909073 8.622986 8.147946 9.380513 7.817707 7.462084 9.001987 8.807480 9.671104 8.106401 9.556140 2.533924 2.557308 0.000000 2.804829 2.899952 5.751924 5.248936 6.662506 5.246775 6.352126 7.546502 5.915402 6.901792 4.353693 6.755968 7.889823 3.076289 5.003163 2.183296 1.102815 4.329681 7.288272 7.303603 6.240880 8.536667 7.318639 5.473471 6.162517 6.930076 6.632357 8.004416 6.576140 6.030818 7.624328 7.219594 8.722717 7.111272 8.361064 3.110790 2.514780 1.788961 0.000000 2.715691 4.026843 5.156703 6.209302 6.992662 5.778923 7.418416 7.702974 6.867868 6.981611 4.640861 8.091813 8.235291 3.632769 4.760608 2.181949 1.103389 5.487035 7.811379 8.248300 7.240182 8.644420 7.235013 6.286975 7.330935 7.760772 6.830830 8.035279 6.389825 7.500319 8.964260 8.574064 8.943920 7.524224 8.892974 2.549485 3.106553 1.789940 1.796713 0.000000 C14H23NO2 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 0 214.1552999999999 AuxInfo=1/0/N:12,13,17,9,10,7,8,16,15,4,5,11,6,14,3,2,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:9.2,12.3,13.3,14.3,15.1,16.1/rA:40OO1N1CCC3CCCCC3CCC3C2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s4;s5;s6;s7;s8;s1s2s11;s3s11;s1;s16;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5306127 0.3316130 0.2518742 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= 11026 NPrTT= 55041 LenC2= 10115 LenP2D= 32534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.028340777820 -750.968043918874 0.060296858946 -751.245682146113 -0.277638227238 -751.257111953582 -0.011429807469 -751.402863940989 -0.145751987407 -751.456832457465 -0.053968516475 -751.459454050622 -0.002621593158 -751.460847523393 -0.001393472771 -751.460905577861 -0.000058054468 -751.460912871029 -0.000007293168 -751.460978800581 -0.000065929552 -751.460979164292 -0.000000363711 -751.460979178771 -0.000000014480 -751.460979265872 -0.000000087101 -751.460979294712 -0.000000028840 -751.460979296511 -0.000000001799 -751.460979296652 -0.000000000141 -751.460979296675 -0.000000000023 -751.460979296706 -0.000000000031 -751.460979297 19 7.475032107303e+02 -4.279554050144e+03 1.515268259864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755426. 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= 23436 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= 9.82D-15 1.00D-09 XBig12= 3.01D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 2.08D+02 3.06D+00. 120 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 5.98D-01 5.69D-02. 120 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.89D-04 1.07D-03. 57 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.57D-08 2.02D-05. 3 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 8.38D-13 8.12D-08. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 5.84D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 542 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.410 -9.656 180.627 -6.099 -0.381 131.733 321.446 -43.213 344.682 -22.184 -0.092 204.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3134.100S 2018-03-25T14:17:20.000+02:00 -18.80920 -18.76640 -14.00769 -10.04107 -9.95930 -9.95615 -9.95564 -9.94589 -9.92115 -9.91230 -9.90178 -9.89636 -9.89602 -9.89429 -9.89206 -9.88657 -9.88418 -1.01299 -0.93462 -0.83218 -0.78298 -0.72799 -0.72325 -0.69617 -0.66678 -0.65518 -0.62179 -0.59145 -0.57650 -0.55700 -0.53683 -0.52189 -0.49564 -0.47994 -0.43393 -0.42703 -0.41852 -0.41450 -0.40620 -0.39723 -0.39115 -0.38567 -0.37413 -0.37020 -0.36403 -0.35252 -0.34837 -0.34224 -0.33983 -0.33056 -0.32566 -0.32341 -0.31813 -0.30702 -0.30549 -0.30274 -0.30036 -0.29549 -0.29024 -0.28696 -0.28374 -0.27049 -0.25931 -0.23516 -0.22825 -0.10230 -0.03245 -0.01042 0.04879 0.07016 0.07247 0.08492 0.08698 0.09053 0.09915 0.10239 0.10740 0.11375 0.11625 0.12122 0.12612 0.13732 0.14063 0.14577 0.15020 0.15192 0.15756 0.15830 0.16276 0.16908 0.17283 0.17977 0.18228 0.18939 0.19069 0.19320 0.19537 0.20280 0.20344 0.20819 0.21776 0.22123 0.22507 0.23041 0.24000 0.24608 0.24939 0.25379 0.26588 0.27050 0.27557 0.28435 0.29155 0.29639 0.30042 0.31689 0.32070 0.33145 0.33963 0.34627 0.34992 0.35551 0.37042 0.37306 0.38122 0.39093 0.40162 0.40690 0.41956 0.42249 0.42356 0.43568 0.44552 0.44629 0.46250 0.47008 0.47264 0.48928 0.50194 0.50916 0.53534 0.54940 0.55523 0.57175 0.57374 0.59188 0.62043 0.63618 0.66299 0.68005 0.68911 0.70185 0.73885 0.75643 0.77309 0.83572 0.85213 0.86828 0.87167 0.88794 0.90666 0.91594 0.92080 0.93923 0.94607 0.98737 1.00592 1.01290 1.02623 1.03459 1.03876 1.04996 1.06903 1.08168 1.08476 1.08858 1.08974 1.10073 1.11270 1.11489 1.12992 1.14833 1.15896 1.17814 1.19644 1.21327 1.22738 1.24403 1.24679 1.25573 1.29986 1.31354 1.32592 1.34803 1.38607 1.43734 1.52830 1.69589 1.75164 22.35656 22.48563 22.54479 22.55229 22.57759 22.59958 22.61078 22.62343 22.63475 22.66271 22.66813 22.67882 22.70219 22.76029 31.51712 41.51133 41.55311 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.265554 -0.260522 -0.037530 -0.242341 -0.178951 0.463824 -0.355290 -0.390281 -0.747366 -0.733072 -0.044041 -0.717608 -0.683346 0.162817 -0.227843 -0.255753 -0.666012 0.282572 0.200031 0.191100 0.221465 0.198710 0.247017 0.224863 0.234377 0.210945 0.230339 0.218950 0.254086 0.227517 0.220613 0.214447 0.218847 0.218195 0.202415 0.231065 0.232781 0.218863 0.246157 0.233516 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 O O N C C C C C C C C C C C C C C -0.265554 -0.260522 -0.037530 0.040231 0.021080 0.463824 0.057275 0.055446 -0.077182 -0.029698 -0.044041 -0.055032 -0.043889 0.162817 -0.227843 0.208093 0.032524 0.00000 -5.25893453e-01 1.11355986e+00 2.36563717e-01 1.96410348e+02 -9.65586755e+00 1.80627372e+02 -6.09868810e+00 -3.81174648e-01 1.31733094e+02 -20.0849 -8.2728 -3.7377 -0.0008 -0.0006 0.0004 10.6430 35.9673 44.7579 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 -17.0791 35.5977 44.7344 59.2569 61.5079 79.5725 84.1166 107.8315 132.0397 148.5466 168.6371 191.7954 197.1223 210.6385 215.8874 219.4599 232.7361 245.4612 259.0921 264.3587 279.5208 295.4547 329.5449 356.3123 370.9096 425.0838 437.9236 471.8755 490.9973 524.4254 541.6658 622.0871 679.7051 721.2287 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