Gaussian 09 GINC-KIMIK2075 CBGUSER 000255678 EM64L-G09RevD.01 13-Feb-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 278.1528999999998 0 1 AuxInfo=1/0/N:20,12,13,21,17,14,8,11,16,10,9,19,18,15,7,4,6,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38OO1OOO1O1NC3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s7s9;s8;s11;s10;s1s2s9;s14;s1;s3s5s16;s4s6s16;s17;s3;s7;s12;s12;s12;s13;s13;s13;s14;s17;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22409.inp" -scrdir="/scratch/" chk=000255678.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 000255678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 16 16 17 17 17 20 20 20 21 21 21 15 17 15 18 21 19 35 18 19 10 11 22 9 10 12 11 15 14 13 23 24 25 26 27 28 16 29 18 19 20 30 31 32 33 34 36 37 38 1.3797 1.4637 1.2179 1.3769 1.4539 1.3722 0.9975 1.207 1.2126 1.4317 1.3783 1.0051 1.4341 1.4088 1.4682 1.4182 1.4513 1.4365 1.4725 1.1049 1.1069 1.1018 1.1002 1.0994 1.1163 1.3532 1.1092 1.4844 1.4754 1.5145 1.105 1.1048 1.096 1.1007 1.0973 1.0951 1.0955 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 19 10 10 11 9 9 10 8 8 11 7 7 8 7 7 9 8 8 8 23 23 24 11 11 11 26 26 27 10 10 16 1 1 2 14 14 18 1 1 1 20 20 30 3 3 5 4 4 6 17 17 17 32 32 33 3 3 3 36 36 37 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 21 35 11 22 22 10 12 12 11 15 15 8 14 14 9 13 13 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 2 9 9 18 19 19 20 30 31 30 31 31 5 16 16 6 16 16 32 33 34 33 34 34 36 37 38 37 38 38 117.4347 116.4716 112.2095 109.4926 123.7674 126.6072 107.3662 125.4202 127.1562 108.0841 129.0022 122.9124 107.1912 119.2653 133.4379 107.8342 122.7315 129.4342 111.7982 111.7115 113.5802 105.3937 106.3419 107.5132 112.6453 112.9897 110.2599 108.1421 106.0925 106.2888 127.7688 114.7608 117.4685 120.5111 112.0318 127.4539 124.6445 118.0601 117.2669 109.7442 100.6988 108.7156 113.343 112.6188 110.9898 122.3646 108.1801 129.4517 119.8529 112.2196 127.9244 111.5133 111.0016 111.6027 107.5074 107.8757 107.1268 102.544 110.3038 108.8051 111.8805 111.9839 110.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 21 21 18 18 18 35 35 11 11 22 22 10 10 22 22 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 15 15 8 8 11 11 7 7 8 8 7 7 7 9 9 9 10 10 29 29 14 14 19 19 14 14 18 18 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 17 17 17 18 18 21 21 21 19 19 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 2 9 20 30 31 5 16 36 37 38 6 16 8 14 8 14 9 13 9 13 11 15 11 15 7 14 7 14 23 24 25 23 24 25 7 13 7 13 1 2 1 2 16 29 16 29 26 27 28 26 27 28 18 19 18 19 3 5 3 5 4 6 4 6 32 33 34 32 33 34 32 33 34 2.2667 -178.335 79.3887 -160.8595 -44.1866 1.1191 -179.5143 166.9686 47.6674 -74.2876 -1.2868 179.303 1.7628 178.5174 177.8143 -5.4311 -1.7795 178.2661 -177.6903 2.3552 -0.0308 179.5475 -177.4347 2.1437 -1.0261 -177.1261 176.3192 0.2193 -88.4039 29.4338 151.251 94.7055 -147.4567 -25.6395 1.1204 -178.9292 -178.4893 1.4611 2.1277 -178.5253 -178.3498 0.9973 145.2153 -34.2719 -39.0562 141.4566 -64.9941 57.9274 176.7025 115.062 -122.0165 -3.2414 -3.9762 178.0224 175.499 -2.5024 -78.53 100.777 99.4858 -81.2071 175.0802 -4.2714 -3.0701 177.5783 171.2075 -68.9453 50.4801 59.509 179.3562 -61.2184 -67.5365 52.3107 171.7361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11083 LenP2D= 35049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00084 0.00169 0.00532 0.00660 0.00779 0.00913 0.01167 0.01274 0.01322 0.01473 0.01589 0.01644 0.01713 0.01795 0.01976 0.02015 0.02408 0.02544 0.03187 0.03423 0.04130 0.05086 0.05559 0.05664 0.05814 0.06054 0.06212 0.06468 0.06671 0.07349 0.07441 0.07649 0.10175 0.10553 0.11638 0.13779 0.14547 0.15349 0.15876 0.15927 0.15988 0.15994 0.16002 0.16009 0.16019 0.16044 0.16080 0.16240 0.16290 0.16359 0.16775 0.21236 0.22760 0.23241 0.23974 0.24321 0.24549 0.24712 0.24901 0.24975 0.25024 0.25137 0.25392 0.25442 0.25831 0.27227 0.28340 0.30861 0.32338 0.32686 0.32928 0.33003 0.33139 0.33160 0.33232 0.33457 0.33607 0.33745 0.33911 0.34010 0.34193 0.34235 0.34242 0.34411 0.34895 0.35522 0.35717 0.36341 0.36825 0.37008 0.37654 0.39253 0.39728 0.41757 0.42395 0.46802 0.46840 0.47902 0.48317 0.48886 0.49978 0.52436 0.54235 0.65094 0.84651 0.96929 1.00709 RFO step: Lambda=-1.32012804D-07. 1 2 3 0.00136184 0.00000123 0.00000000 0.00000115 0.00000018 0.00000018 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 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 2.65152 2.82529 2.38680 2.64654 2.80467 2.64584 1.87938 2.36552 2.38141 2.68711 2.59037 1.92805 2.73136 2.68825 2.84094 2.69623 2.77669 2.71642 2.83209 2.09039 2.07947 2.08160 2.08616 2.08812 2.08515 2.61410 2.08590 2.82942 2.80461 2.89426 2.08248 2.08608 2.09010 2.08396 2.08602 2.07663 2.08430 2.08483 2.02548 2.00760 1.89761 1.94764 2.16045 2.17357 1.86453 2.21713 2.19902 1.89357 2.27690 2.11269 1.85761 2.04198 2.38183 1.86095 2.13456 2.28767 1.93752 1.92932 1.94778 1.85767 1.88615 1.90254 1.93615 1.94318 1.93259 1.90173 1.84308 1.90410 2.32992 1.99438 1.95889 2.13250 1.97131 2.17926 2.21281 2.01902 2.05085 1.93457 1.80673 1.89511 1.95558 1.94146 1.92525 2.14358 1.93387 2.20543 2.12178 1.96215 2.19838 1.91546 1.93281 1.93659 1.88790 1.88822 1.90165 1.82802 1.91595 1.93222 1.94044 1.94483 1.90174 0.03084 -3.12632 1.50269 -2.68076 -0.63487 0.03244 -3.08404 -3.07466 1.12385 -0.97641 -0.04623 3.13767 0.03067 3.11883 3.11528 -0.07975 -0.02466 3.11357 -3.10876 0.02947 0.00940 -3.13951 -3.05933 0.07495 -0.02346 -3.09589 3.04624 -0.02620 -1.50207 0.55532 2.67582 1.72576 -2.50004 -0.37954 0.00903 -3.12879 -3.12606 0.01930 0.06083 -3.09683 -3.08886 0.03667 2.81254 -0.32984 -0.40351 2.73730 -2.09938 0.02167 2.14328 1.03794 -3.12420 -1.00258 -0.07893 3.09803 3.06344 -0.04278 -1.01779 2.15001 2.08787 -1.02752 2.96058 -0.13647 -0.14908 3.03706 3.05539 -1.14467 0.96950 1.04671 3.12983 -1.03919 -1.11742 0.96570 3.07987 0.00002 0.00000 -0.00002 0.00012 -0.00002 -0.00004 0.00001 -0.00007 0.00000 0.00003 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 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0.00045 0.00036 0.00019 0.00035 0.00012 0.00028 -0.00134 -0.00126 -0.00145 -0.00115 -0.00106 -0.00125 0.00021 0.00022 0.00005 0.00006 -0.00067 -0.00067 -0.00067 -0.00067 0.00031 0.00031 0.00032 0.00032 -0.00013 -0.00012 -0.00008 -0.00014 -0.00013 -0.00009 -0.00010 -0.00009 -0.00005 0.00001 -0.00002 -0.00002 0.00021 -0.00003 -0.00005 0.00001 -0.00009 0.00001 0.00008 -0.00006 -0.00002 -0.00006 0.00002 0.00002 -0.00001 -0.00004 -0.00009 -0.00003 0.00000 -0.00006 0.00004 0.00004 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00009 0.00005 0.00002 0.00003 -0.00007 0.00003 0.00014 -0.00017 0.00001 0.00016 -0.00017 -0.00007 0.00005 0.00000 0.00000 0.00007 -0.00007 -0.00011 0.00002 0.00001 0.00015 -0.00018 0.00011 0.00004 -0.00008 0.00025 -0.00007 -0.00009 -0.00006 0.00008 -0.00004 -0.00004 0.00000 0.00012 -0.00012 0.00001 -0.00007 0.00005 0.00008 -0.00003 -0.00006 -0.00001 0.00002 0.00000 -0.00002 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0.00104 0.00055 0.00068 0.00017 0.00014 0.00000 0.00005 0.00003 -0.00012 -0.00016 0.00014 -0.00028 0.00002 -0.00060 -0.00035 -0.00090 -0.00065 0.00035 0.00022 0.00062 0.00049 -0.00033 -0.00025 -0.00015 -0.00034 -0.00026 -0.00016 -0.00030 -0.00023 -0.00013 2.65154 2.82526 2.38678 2.64678 2.80463 2.64577 1.87939 2.36540 2.38140 2.68720 2.59030 1.92802 2.73128 2.68827 2.84095 2.69624 2.77663 2.71631 2.83205 2.09039 2.07939 2.08164 2.08614 2.08814 2.08512 2.61405 2.08591 2.82941 2.80458 2.89423 2.08251 2.08608 2.09009 2.08392 2.08602 2.07663 2.08432 2.08483 2.02546 2.00773 1.89770 1.94767 2.16047 2.17352 1.86457 2.21722 2.19890 1.89358 2.27708 2.11250 1.85753 2.04197 2.38189 1.86095 2.13462 2.28761 1.93736 1.92935 1.94781 1.85786 1.88593 1.90268 1.93619 1.94308 1.93290 1.90174 1.84305 1.90388 2.33004 1.99431 1.95883 2.13247 1.97146 2.17914 2.21284 2.01898 2.05085 1.93469 1.80669 1.89505 1.95556 1.94149 1.92522 2.14356 1.93367 2.20564 2.12175 1.96223 2.19835 1.91530 1.93288 1.93656 1.88800 1.88818 1.90170 1.82810 1.91594 1.93214 1.94036 1.94490 1.90175 0.03034 -3.12676 1.50247 -2.68097 -0.63516 0.03311 -3.08313 -3.07376 1.12480 -0.97542 -0.04593 3.13785 0.03076 3.11866 3.11530 -0.07998 -0.02478 3.11336 -3.10882 0.02932 0.00935 -3.13937 -3.05959 0.07488 -0.02348 -3.09558 3.04644 -0.02566 -1.50539 0.55215 2.67286 1.72218 -2.50346 -0.38275 0.00914 -3.12859 -3.12613 0.01933 0.06047 -3.09712 -3.08902 0.03658 2.81345 -0.32880 -0.40296 2.73798 -2.09921 0.02181 2.14328 1.03799 -3.12417 -1.00270 -0.07908 3.09818 3.06316 -0.04277 -1.01839 2.14966 2.08696 -1.02817 2.96093 -0.13625 -0.14846 3.03754 3.05507 -1.14492 0.96935 1.04637 3.12957 -1.03935 -1.11772 0.96547 3.07974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.006720 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455804e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 16 16 17 17 17 20 20 20 21 21 21 15 17 15 18 21 19 35 18 19 10 11 22 9 10 12 11 15 14 13 23 24 25 26 27 28 16 29 18 19 20 30 31 32 33 34 36 37 38 1.4031 1.4951 1.263 1.4005 1.4842 1.4001 0.9945 1.2518 1.2602 1.422 1.3708 1.0203 1.4454 1.4226 1.5034 1.4268 1.4694 1.4375 1.4987 1.1062 1.1004 1.1015 1.1039 1.105 1.1034 1.3833 1.1038 1.4973 1.4841 1.5316 1.102 1.1039 1.106 1.1028 1.1039 1.0989 1.103 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 18 19 10 10 11 9 9 10 8 8 11 7 7 8 7 7 9 8 8 8 23 23 24 11 11 11 26 26 27 10 10 16 1 1 2 14 14 18 1 1 1 20 20 30 3 3 5 4 4 6 17 17 17 32 32 33 3 3 3 36 36 37 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 21 35 11 22 22 10 12 12 11 15 15 8 14 14 9 13 13 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 2 9 9 18 19 19 20 30 31 30 31 31 5 16 16 6 16 16 32 33 34 33 34 34 36 37 38 37 38 38 116.0514 115.0269 108.7253 111.5915 123.7846 124.5366 106.8295 127.0322 125.9946 108.4937 130.4569 121.048 106.4332 116.9966 136.4686 106.6247 122.3013 131.0736 111.0118 110.542 111.5996 106.4364 108.0686 109.0073 110.9332 111.3359 110.7295 108.9612 105.6009 109.0972 133.4945 114.2695 112.236 122.1832 112.9476 124.8626 126.7845 115.6815 117.5049 110.8427 103.5179 108.5816 112.0466 111.2377 110.3087 122.8181 110.8027 126.3616 121.5691 112.4229 125.9581 109.7475 110.7417 110.9584 108.1685 108.1871 108.9564 104.7378 109.7758 110.7081 111.1788 111.4306 108.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 17 17 15 15 15 21 21 18 18 18 35 35 11 11 22 22 10 10 22 22 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 15 15 8 8 11 11 7 7 8 8 7 7 7 9 9 9 10 10 29 29 14 14 19 19 14 14 18 18 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 15 15 17 17 17 18 18 21 21 21 19 19 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 9 20 30 31 5 16 36 37 38 6 16 8 14 8 14 9 13 9 13 11 15 11 15 7 14 7 14 23 24 25 23 24 25 7 13 7 13 1 2 1 2 16 29 16 29 26 27 28 26 27 28 18 19 18 19 3 5 3 5 4 6 4 6 32 33 34 32 33 34 32 33 1.7672 -179.125 86.0979 -153.5963 -36.3756 1.8585 -176.7025 -176.165 64.3917 -55.9439 -2.649 179.7754 1.7574 178.6955 178.4925 -4.5693 -1.4132 178.3942 -178.1191 1.6883 0.5385 -179.8805 -175.2867 4.2943 -1.3441 -177.3817 174.5368 -1.5009 -86.0622 31.8175 153.313 98.8787 -143.2416 -21.7461 0.5176 -179.2664 -179.1103 1.1057 3.4852 -177.435 -176.9786 2.1012 161.1466 -18.8986 -23.1192 156.8356 -120.2856 1.2416 122.8011 59.4696 -179.0032 -57.4437 -4.5221 177.5042 175.5225 -2.4513 -58.3153 123.1865 119.6259 -58.8723 169.6289 -7.8191 -8.5416 174.0105 175.0612 -65.5848 55.5481 59.9721 179.3261 -59.541 -64.0235 55.3305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1528999999998 AuxInfo=1/0/N:20,12,13,21,17,14,8,11,16,10,9,19,18,15,7,4,6,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38OO1OOO1O1NC3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s7s9;s8;s11;s10;s1s2s9;s14;s1;s3s5s16;s4s6s16;s17;s3;s7;s12;s12;s12;s13;s13;s13;s14;s17;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256819 0.000000 5.872853 6.905741 0.000000 8.108090 9.275313 3.314640 0.000000 5.458607 7.068358 2.265360 3.165464 0.000000 8.181203 8.954510 4.374333 2.238306 4.435976 0.000000 4.585250 4.295116 4.437039 5.994442 5.176556 5.125109 0.000000 2.876521 3.729235 3.766768 5.589362 3.669976 5.382583 2.286179 0.000000 2.347858 2.395725 4.828942 6.928717 5.017582 6.566991 2.260107 1.434107 0.000000 4.236779 4.672696 3.442911 4.867935 3.801733 4.299943 1.431686 1.408773 2.290710 0.000000 3.688121 2.971049 5.148631 7.110904 5.765837 6.416295 1.378257 2.308796 1.418179 2.294818 0.000000 2.776869 4.416819 3.799782 5.424304 2.900430 5.642178 3.718258 1.468192 2.579314 2.576577 3.728090 0.000000 4.500132 2.996758 6.404157 8.441397 7.204182 7.612524 2.502493 3.752951 2.613869 3.705638 1.472484 5.125458 0.000000 5.484646 6.103384 3.093790 3.603312 3.408824 2.868225 2.474715 2.613666 3.713680 1.436544 3.638953 3.285727 4.956590 0.000000 1.379741 1.217896 5.872157 8.154544 5.876871 7.939220 3.648704 2.604401 1.451346 3.711418 2.520789 3.199459 3.143276 5.108595 0.000000 6.013943 6.977363 2.318384 2.364580 2.436653 2.417977 3.700132 3.309030 4.602239 2.505169 4.763388 3.479147 6.126693 1.353163 5.890498 0.000000 1.463734 2.684521 7.162097 9.455530 6.651202 9.610267 5.967136 4.338810 3.707338 5.697399 4.940678 4.088792 5.491021 6.943505 2.430471 7.432325 0.000000 5.595027 6.868331 1.376910 2.675794 1.206960 3.686836 4.364690 3.339858 4.656397 3.079173 5.135807 3.080649 6.534314 2.513653 5.728449 1.484446 6.915366 0.000000 7.440724 8.396582 3.271843 1.372235 3.283929 1.212604 4.848938 4.725921 6.006128 3.808899 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1.17449 0.81370 0.79936 0.28609 0.75807 0.81788 0.91720 0.15514 0.07009 0.08868 1.17452 0.81384 0.80499 0.19447 0.89115 0.76381 0.83738 0.16167 0.16971 0.10482 1.17420 0.81438 0.72811 0.66842 0.91013 0.91683 0.90765 0.18867 0.19283 0.18630 1.17433 0.81429 0.75351 0.66478 0.97493 0.98606 0.68989 0.19079 0.20001 0.05791 0.49796 0.18743 0.50735 0.25326 0.50308 0.23569 0.50878 0.24999 0.50789 0.25298 0.50865 0.25482 0.49270 0.19407 0.50476 0.23987 0.51567 0.26714 0.51087 0.26041 0.51133 0.26655 0.50888 0.23414 0.51083 0.26189 0.46896 0.14538 0.51511 0.25189 0.51140 0.24117 0.51530 0.25069 0.7738 -2.2918 0.3994 2.4516 -120.2083 -119.7203 -113.3826 8.6725 -2.6592 4.6595 -2.4379 -1.9499 4.3878 8.6725 -2.6592 4.6595 -65.7869 -49.4429 30.0929 -0.1492 51.2241 65.5912 22.7325 -47.4853 -21.4439 10.6419 -6222.4894 -1178.6284 -1481.6596 294.8414 -72.3740 297.4979 -233.9580 -167.4405 -208.4039 -1306.6180 -1476.3557 -442.9525 -49.1831 -2.8965 165.0546 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 0 278.1528999999998 AuxInfo=1/0/N:20,12,13,21,17,14,8,11,16,10,9,19,18,15,7,4,6,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38OO1OOO1O1NC3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s7s9;s8;s11;s10;s1s2s9;s14;s1;s3s5s16;s4s6s16;s17;s3;s7;s12;s12;s12;s13;s13;s13;s14;s17;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334926 0.000000 5.647188 6.915076 0.000000 8.521250 9.550994 3.643458 0.000000 6.399942 7.979711 2.329930 2.952863 0.000000 8.383851 8.908858 4.642874 2.322894 4.347128 0.000000 4.622391 4.257469 4.582949 6.040919 5.648931 4.914089 0.000000 2.961430 3.788489 3.524399 5.807064 4.317446 5.445700 2.278186 0.000000 2.394876 2.424036 4.749756 7.135049 5.753639 6.534922 2.243614 1.445374 0.000000 4.325567 4.700910 3.386740 4.972103 4.245955 4.246494 1.421956 1.422558 2.302906 0.000000 3.727362 2.933395 5.272790 7.232991 6.420247 6.245731 1.370763 2.330901 1.426783 2.309867 0.000000 2.928920 4.565104 3.257725 5.704105 3.527800 5.847860 3.738660 1.503360 2.639420 2.607208 3.790367 0.000000 4.557610 2.948321 6.651133 8.542456 7.905094 7.356632 2.514078 3.806433 2.663003 3.736795 1.498679 5.225693 0.000000 5.616695 6.137424 3.063821 3.640862 3.588501 2.836849 2.438027 2.656132 3.734104 1.437465 3.630424 3.356013 4.944198 0.000000 1.403123 1.263042 5.773615 8.443909 6.741611 7.968297 3.640915 2.646555 1.469359 3.748142 2.521358 3.306385 3.171999 5.163301 0.000000 6.269924 7.164951 2.385915 2.397545 2.455839 2.446873 3.772331 3.444021 4.744193 2.591749 4.882462 3.601221 6.251538 1.383321 6.078572 0.000000 1.495076 2.746431 6.976547 9.952202 7.683459 9.870104 6.011223 4.455787 3.768291 5.811987 4.975457 4.295867 5.522251 7.111154 2.458984 7.739393 0.000000 5.974420 7.289373 1.400487 2.716905 1.251778 3.741571 4.622366 3.573008 4.974913 3.274205 5.474745 3.176109 6.925006 2.576018 6.100318 1.497264 7.355020 0.000000 7.723608 8.519804 3.511897 1.400117 3.151459 1.260190 4.801679 4.856694 6.098120 3.841725 6.050728 5.029711 7.313351 2.428101 7.477467 1.484136 9.196077 2.548909 0.000000 2.492075 3.332403 7.982990 10.634585 8.349321 10.408294 6.651770 5.171214 4.489613 6.487412 5.615263 4.965786 6.074065 7.755834 3.232308 8.425640 1.531576 8.136977 9.820894 0.000000 5.908768 7.485140 1.484168 4.577021 2.722852 5.969093 5.846451 4.438154 5.579227 4.653895 6.328788 3.784840 7.687585 4.498983 6.329049 3.752341 7.046909 2.433672 4.765849 8.131047 0.000000 5.620560 5.050841 5.089926 6.080003 6.170302 4.667055 1.020282 3.257994 3.229497 2.162506 2.122675 4.675956 2.783056 2.678340 4.573210 4.020119 6.983381 5.088595 4.783855 7.601388 6.444324 0.000000 3.068977 4.880008 2.816644 5.830979 3.479257 6.305632 4.312441 2.162476 3.147957 3.200598 4.321250 1.106185 5.709586 3.867951 3.639931 3.903175 4.315125 3.133393 5.349983 5.239330 2.991876 5.228918 0.000000 2.373473 4.262418 4.308819 6.664438 4.340602 6.747680 4.357303 2.152201 2.826671 3.422777 4.135338 1.100410 5.447562 4.291837 3.048619 4.605027 3.572159 4.181676 5.985768 4.032424 4.655894 5.338700 1.767312 0.000000 3.971729 5.556728 3.063397 4.901797 2.665674 5.167761 4.096500 2.166260 3.495254 2.778193 4.447897 1.101535 5.927107 3.056098 4.315694 2.996874 5.293814 2.533700 4.306152 5.814415 3.675532 4.916288 1.786862 1.792719 0.000000 4.555711 2.774533 6.873325 9.104663 8.356156 8.091669 3.241030 4.255043 3.017483 4.348404 2.155679 5.596354 1.103948 5.595637 3.209032 6.824584 5.360529 7.349335 7.953120 6.090050 7.777686 3.541751 5.893584 5.809105 6.417541 0.000000 5.605587 4.048063 7.001441 8.522878 8.268317 7.119866 2.636491 4.451297 3.533435 4.032632 2.161495 5.935296 1.104984 5.011072 4.239056 6.360050 6.619234 7.222563 7.244472 7.146326 8.159061 2.474764 6.444682 6.271457 6.511543 1.797891 0.000000 4.547876 2.685945 7.414574 9.249800 8.464371 8.003060 3.252138 4.254875 3.002892 4.368021 2.152722 5.561917 1.103414 5.610261 3.168577 6.924640 5.332427 7.582061 7.992448 5.628161 8.410204 3.574849 6.150838 5.579381 6.271610 1.758240 1.798978 0.000000 6.441984 6.661707 4.026705 3.835601 4.456020 2.343499 2.576821 3.510912 4.356992 2.142208 3.916720 4.368916 5.020069 1.103810 5.818904 2.070656 7.926122 3.493113 2.465028 8.493766 5.494847 2.402226 4.946699 5.230086 4.055518 5.772508 4.854166 5.679877 0.000000 2.054238 3.735172 6.871030 9.992959 7.535473 10.163872 6.636031 4.850979 4.420925 6.251140 5.719839 4.397892 6.397481 7.454481 3.281500 7.907217 1.102001 7.317487 9.375741 2.197088 6.710345 7.631115 4.189407 3.689673 5.353934 6.192356 7.480218 6.315842 8.361522 0.000000 2.122661 2.409456 7.462823 10.543446 8.425144 10.369440 6.171965 4.927583 3.996461 6.186909 5.002886 5.024404 5.284617 7.553365 2.574215 8.280599 1.103905 7.972265 9.740789 2.188427 7.568256 7.083618 4.984534 4.445865 6.080134 4.930079 6.385221 5.093046 8.310485 1.810375 0.000000 3.445905 4.133423 8.925859 11.666614 9.295146 11.500580 7.713877 6.240037 5.534245 7.570366 6.631900 5.975722 6.983204 8.842646 4.207003 9.484186 2.171116 9.128474 10.889323 1.106034 8.962780 8.656012 6.155560 5.028706 6.820185 6.905304 8.063877 6.493824 9.592722 2.537753 2.553000 0.000000 2.801279 2.873753 8.291744 10.766891 8.697705 10.300094 6.316852 5.165120 4.289242 6.354968 5.207702 5.237666 5.474689 7.665669 3.051902 8.484863 2.181327 8.390039 9.836340 1.102782 8.620030 7.200869 5.669653 4.370720 6.071603 5.562460 6.513175 4.875264 8.286073 3.109568 2.511329 1.788878 0.000000 2.725599 4.022445 7.737891 10.188062 7.806227 10.042767 6.723305 5.048377 4.644790 6.370721 5.855277 4.601661 6.514203 7.520771 3.634130 8.077781 2.184887 7.736242 9.429479 1.103874 7.863051 7.691586 4.961019 3.556424 5.302236 6.675534 7.546377 6.096989 8.286096 2.552323 3.106493 1.789972 1.795985 0.000000 9.456289 10.410629 4.613726 0.994525 3.865366 2.383233 6.736855 6.690343 7.987513 5.765707 7.987851 6.642777 9.241203 4.372542 9.329924 3.252260 10.897210 3.708106 1.960470 11.542174 5.519263 6.662414 6.812719 7.583335 5.813817 9.842770 9.132812 9.945760 4.359757 10.962421 11.485350 12.584391 11.638283 11.080328 0.000000 5.873709 7.314768 2.059166 5.391616 3.787314 6.640713 5.967286 4.680923 5.609642 4.950818 6.319280 4.216139 7.563933 4.984526 6.250733 4.444465 6.928457 3.314006 5.500586 8.158135 1.098905 6.557071 3.290852 5.052869 4.362090 7.501240 8.053458 8.341502 5.953600 6.565521 7.311765 8.939224 8.657850 8.029185 6.312249 0.000000 6.974760 8.574581 2.127676 4.301990 2.767345 6.049098 6.699522 5.404022 6.610407 5.476705 7.300268 4.714216 8.668394 5.079444 7.408813 4.094900 8.098190 2.747845 4.812239 9.144990 1.102964 7.212568 3.998357 5.575165 4.420181 8.790118 9.074117 9.411900 5.992788 7.719389 8.647165 9.965499 9.653449 8.817772 5.159739 1.816563 0.000000 5.381309 7.209673 2.139602 5.095058 2.642392 6.432489 6.039364 4.281193 5.425315 4.779888 6.378969 3.299262 7.776789 4.789709 6.010653 4.108303 6.428959 2.700638 5.225382 7.427208 1.103245 6.759087 2.451809 3.993420 3.195456 7.892050 8.361381 8.380734 5.854560 6.009009 7.063489 8.220341 7.999552 7.073255 6.056097 1.819526 1.795678 0.000000 0.5083115 0.1582187 0.1315228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 10974 LenP2D= 34546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.65D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1048.01035949669 -1048.15306237625 -0.142702879557 -1048.24415764567 -0.091095269420 -1047.58413924939 0.660018396284 -1048.44535958639 -0.861220337003 -1048.48886282217 -0.043503235782 -1048.49373575648 -0.004872934303 -1048.49408867709 -0.000352920614 -1048.49414952695 -0.000060849856 -1048.49415799548 -0.000008468539 -1048.49408848541 0.000069510075 -1048.49408997113 -0.000001485719 -1048.49408905189 0.000000919238 -1048.49409032935 -0.000001277461 -1048.49409036668 -0.000000037330 -1048.49409036750 -0.000000000815 -1048.49409036776 -0.000000000264 -1048.49409036776 0.000000000003 -1048.49409036777 -0.000000000011 -1048.49409037 19 1.044875528101e+03 -5.873506170344e+03 2.070450215465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04431244e-01 -9.01653236e-01 1.57132211e-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 8 8 8 8 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 -0.014107407 0.009462803 0.006468096 0.051854777 -0.041625961 -0.016605901 -0.005376918 -0.016167646 -0.009645794 -0.012680672 0.007240906 0.029628317 0.009648241 0.058278460 0.031401914 -0.014879989 -0.003993682 -0.070396003 0.007818093 0.021434842 0.016641943 -0.000444265 -0.008125557 -0.004203421 -0.009963600 -0.007789224 -0.008870066 0.004489744 -0.008941992 -0.005200338 -0.003343649 0.003525901 -0.000617388 0.001817225 0.026606127 0.011264902 0.022482672 -0.011762038 -0.001431011 0.011192378 -0.009238880 -0.018741628 -0.034686740 0.025503937 0.009832187 -0.013883950 0.013055355 0.000127727 -0.001692352 0.001079975 0.009711041 -0.010824669 -0.042173181 -0.024164238 0.016021942 0.001320763 0.038950763 0.007478751 0.001452090 -0.007383976 -0.003193844 -0.005954483 0.003294489 -0.005210880 -0.008820763 -0.008091257 0.000744962 0.000599505 0.000577786 -0.004222151 -0.003944964 -0.001619134 -0.001808088 -0.002423336 -0.000900129 -0.003778602 -0.004033924 -0.000100702 -0.002863767 -0.000193185 -0.005171610 -0.009840771 0.001510296 -0.001644438 -0.003657031 0.000279468 0.005608932 0.007308003 -0.000378741 0.000953343 0.002245011 0.001560272 0.000754138 0.004750969 0.001559254 0.004055523 0.000482847 -0.002347922 -0.000279985 -0.003471794 0.004211483 0.001040687 0.005804665 -0.002361689 -0.001878239 0.001168652 -0.001907461 0.006545947 -0.000763631 0.002992028 0.004429165 0.005385839 0.000511166 0.005658356 0.070396003 0.015411204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.51741988872 -1048.51798275414 -0.000562865417 -1048.51797961799 0.000003136149 -1048.51798479295 -0.000005174963 -1048.51797342835 0.000011364604 -1048.51797375745 -0.000000329100 -1048.51797406664 -0.000000309195 -1048.51797505879 -0.000000992152 -1048.51797524136 -0.000000182569 -1048.51797524313 -0.000000001766 -1048.51797524321 -0.000000000086 -1048.51797524325 -0.000000000031 -1048.51797524325 -0.000000000004 -1048.51797524 13 1.043700568709e+03 -5.807807492193e+03 2.038240696699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806893 -18.805322 -18.801626 -18.759322 -18.758341 -18.753866 -14.070264 -10.035030 -10.032306 -10.029557 -9.972244 -9.957130 -9.956019 -9.949252 -9.943812 -9.938069 -9.934208 -9.924055 -9.913975 -9.894451 -9.890669 -1.012552 -1.005010 -1.000689 -0.929706 -0.928278 -0.927328 -0.922319 -0.763068 -0.750930 -0.722025 -0.699609 -0.667197 -0.657371 -0.646482 -0.620786 -0.592379 -0.566385 -0.553027 -0.530997 -0.504080 -0.494745 -0.481201 -0.453618 -0.445583 -0.439151 -0.422687 -0.416493 -0.410784 -0.407295 -0.406032 -0.397699 -0.393635 -0.389280 -0.386641 -0.382666 -0.373072 -0.371648 -0.363942 -0.358079 -0.351623 -0.347616 -0.343698 -0.342859 -0.334544 -0.328674 -0.319470 -0.304052 -0.287946 -0.280489 -0.265971 -0.255609 -0.252784 -0.235436 -0.233551 -0.227493 -0.226808 -0.197253 -0.105126 -0.066296 -0.051231 -0.005745 0.026847 0.037785 0.045097 0.050749 0.055323 0.066876 0.079681 0.083583 0.093325 0.103029 0.114975 0.121156 0.129589 0.135710 0.143161 0.144313 0.145643 0.154069 0.157438 0.161512 0.164228 0.170679 0.175362 0.179250 0.185053 0.191099 0.197918 0.199878 0.206141 0.213253 0.218992 0.227196 0.237705 0.239789 0.241399 0.245268 0.253321 0.261773 0.266133 0.267141 0.274233 0.285463 0.286288 0.289961 0.302494 0.304584 0.305039 0.309104 0.324723 0.331956 0.334971 0.343918 0.346952 0.355456 0.365863 0.371425 0.379011 0.385598 0.392113 0.395606 0.404039 0.406205 0.421020 0.436687 0.438091 0.454419 0.459110 0.475234 0.482887 0.499995 0.505715 0.513138 0.514122 0.530661 0.539834 0.549377 0.562832 0.564211 0.577795 0.610610 0.627762 0.644752 0.658490 0.677978 0.690015 0.702050 0.717366 0.731292 0.744877 0.750799 0.773917 0.780841 0.799121 0.801980 0.813479 0.820017 0.839414 0.850248 0.859335 0.868632 0.876908 0.883953 0.891281 0.911847 0.915352 0.929013 0.949661 0.954156 0.983498 1.007777 1.016054 1.031957 1.045824 1.049027 1.061279 1.072093 1.076864 1.084569 1.089361 1.103767 1.114546 1.117538 1.133157 1.160681 1.171698 1.185480 1.213168 1.227118 1.234399 1.277963 1.299685 1.335447 1.360700 1.399043 1.452455 1.588618 1.697462 1.724202 1.740441 1.746399 1.764914 22.289148 22.440721 22.486469 22.500719 22.509572 22.551618 22.565356 22.607236 22.616026 22.631210 22.655163 22.679186 22.738716 22.781003 31.480958 41.465396 41.521879 41.527013 41.546903 41.563649 41.566464 29.115865 29.115979 29.115683 29.116508 29.117411 29.117143 22.044126 15.956788 15.955538 15.955511 15.955680 15.954791 15.959649 15.958347 15.953534 15.953252 15.954706 15.952521 15.955619 15.956844 15.954854 2.473652 2.515866 2.470479 2.745411 1.993310 2.823431 2.736230 1.638938 1.651693 1.625450 1.548151 1.600890 1.494208 1.629315 1.588862 1.730452 1.588756 1.786685 1.627855 1.622148 1.736271 1.633744 1.599287 1.455757 1.421469 1.265227 1.566322 1.562836 2.083970 1.752162 1.585672 1.572467 1.711949 1.482246 1.617931 1.122412 1.348185 1.447739 1.373477 1.386610 1.271581 1.382167 1.509082 2.248533 1.473410 1.274083 2.180565 1.925242 1.633422 2.180550 2.329494 2.333157 1.553122 2.434894 2.402762 2.424204 1.556151 1.766607 2.070658 2.357223 2.090136 1.958222 1.446153 1.614763 1.857138 2.072020 1.846430 1.274735 1.247636 1.177088 1.156601 1.488798 1.440948 1.201843 1.241437 2.206217 1.186879 1.448984 1.283454 1.223146 2.268548 1.369637 1.176878 1.364508 1.269864 1.543880 1.491709 1.566129 1.623965 1.639755 2.096759 1.515778 1.298122 1.466674 1.600931 1.660623 1.520293 1.422996 1.624891 1.375231 1.252218 1.717490 1.521884 1.568284 1.959244 1.944857 1.765641 1.910054 1.892387 1.988031 1.584299 2.035190 1.909583 1.587754 2.334412 1.868090 2.087203 2.153808 2.097403 1.819019 2.062404 1.756299 1.984601 2.058902 1.836074 1.821497 2.092985 2.650074 2.251048 2.095621 2.583306 2.548388 2.132603 2.771194 2.227475 2.093760 2.353331 2.231923 2.344234 2.386957 2.139902 2.477521 2.601077 3.131410 2.313789 2.380579 2.481162 2.668245 2.714884 2.460612 2.600032 2.705184 2.583327 2.778590 2.790046 2.655176 2.687658 2.817697 2.660560 2.890453 2.869900 2.817766 2.912256 2.760561 2.818164 2.863468 2.894392 2.690487 2.776164 2.927598 2.771768 2.770504 2.763921 2.757227 2.646578 2.716519 2.763760 2.703144 2.626775 2.676874 2.786766 2.876219 2.800019 2.761227 2.660012 2.879314 2.993240 3.048356 2.973030 3.003749 2.813142 2.903286 2.793301 2.993217 2.988191 3.923607 4.814902 5.104025 5.186829 5.351519 5.160645 5.369370 57.411918 57.412483 57.407193 57.405533 57.392865 57.403580 57.406173 57.392295 57.386306 57.388900 57.396295 57.393763 57.394314 57.388449 80.072531 105.853654 105.847513 105.846790 105.841660 105.840285 105.840652 1.043700568709D+03 PT16093S 2018-02-13T05:14:07.000+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 38 O O O O 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 -0.283992 -0.255447 -0.240141 -0.426068 -0.203398 -0.227304 -0.471496 0.224328 -0.099140 0.283499 0.270520 -0.808808 -0.828890 -0.417268 0.186866 0.188408 -0.253754 0.119293 0.083655 -0.687514 -0.506507 0.314607 0.239393 0.261239 0.241235 0.239130 0.236535 0.313237 0.255370 0.217193 0.228717 0.222119 0.256983 0.227278 0.385660 0.233006 0.247434 0.234019 0.00000 -18.75387 -14.07026 -10.03503 -10.03231 -10.02956 -9.97224 -9.95713 -9.95602 -9.94925 -9.94381 -9.93807 -9.93421 -9.92405 -9.91397 -9.89445 -9.89067 -1.01255 -1.00501 -1.00069 -0.92971 -0.92828 -0.92733 -0.92232 -0.76307 -0.75093 -0.72202 -0.69961 -0.66720 -0.65737 -0.64648 -0.62079 -0.59238 -0.56638 -0.55303 -0.53100 -0.50408 -0.49475 -0.48120 -0.45362 -0.44558 -0.43915 -0.42269 -0.41649 -0.41078 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85926 0.94902 0.90953 1.10929 1.19033 1.11297 0.32223 0.39766 0.30466 1.13251 0.85918 0.97099 0.86797 1.13651 1.08314 1.16048 0.29596 0.36127 0.40502 1.13244 0.85922 0.95389 0.90392 1.24170 1.16984 0.99253 0.45416 0.36352 0.19035 1.13237 0.85936 0.95487 0.89169 1.00487 1.25676 1.18263 0.22766 0.49555 0.41082 1.13255 0.85910 0.97714 0.86816 1.02754 1.07483 1.26846 0.36969 0.24556 0.39569 1.13253 0.85918 0.97423 0.85702 1.27556 1.05162 1.04893 0.44282 0.39192 0.23418 1.15918 0.83104 0.83185 0.75140 0.99890 1.06108 1.05042 0.17913 0.32309 0.30981 1.17439 0.81378 0.75238 0.44375 0.88163 0.84657 0.84157 -0.05475 0.03656 0.05636 1.17423 0.81392 0.73844 0.49841 0.89104 0.87850 0.87805 -0.02612 0.10644 0.09552 1.17430 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0.23644 0.51094 0.24718 0.50273 0.23378 0.51002 0.28749 0.50206 0.22905 0.50678 0.24653 0.51623 0.26305 0.51006 0.25455 0.50719 0.27557 0.50841 0.24122 0.50872 0.26619 0.47342 0.14393 0.51316 0.25351 0.50965 0.24202 0.50979 0.25156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O 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 -0.287360 -0.273045 -0.261578 -0.416574 -0.218727 -0.267992 -0.495896 0.207752 -0.048436 0.339506 0.277682 -0.796555 -0.753099 -0.368885 0.156669 0.146037 -0.258140 0.115617 0.095157 -0.665895 -0.513564 0.318396 0.236220 0.257506 0.241874 0.263492 0.202489 0.268893 0.246687 0.220723 0.235385 0.217234 0.250371 0.225085 0.382655 0.233334 0.248333 0.238651 0.00000 8.98994746e-01 -9.35077012e-01 2.63155155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2850 -2.3767 0.6689 3.3642 -123.5615 -123.8034 -110.4211 10.8385 0.6641 5.7903 -4.2995 -4.5414 8.8409 10.8385 0.6641 5.7903 -36.6170 -46.0944 51.0846 20.6631 31.8637 62.6984 33.2887 -37.4809 -23.0227 15.6205 -6541.1170 -1059.8074 -1688.4253 433.4537 81.8367 387.4790 -340.4268 -248.7861 -279.0529 -1449.3380 -1594.8044 -448.2395 -149.9339 15.4410 147.7026 0 -1048.5179752 4.298E-9 3.006E-5 -3.1965686,-3.3764348,6.5730034,8.0581474,0.4937079,4.3049747 C01 [X(C14H17N1O6)] 0.8989947 -0.935077 0.2631552 @ 0.000010959 0.000019025 0.000008367 -0.000031274 -0.000006191 -0.000011208 0.000054247 -0.000057746 0.000085312 0.000029134 -0.000008192 -0.000043825 0.000003091 -0.000076056 0.000006128 0.000004343 0.000004602 0.000003496 0.000034183 -0.000011124 -0.000010505 0.000064327 -0.000029459 -0.000017870 -0.000008600 0.000036460 0.000023872 -0.000079604 -0.000019244 0.000055206 -0.000025819 -0.000012929 -0.000052598 0.000019032 0.000019689 -0.000005658 -0.000012237 0.000065825 0.000036526 0.000016424 0.000015399 0.000005056 -0.000013721 -0.000018138 -0.000025951 0.000000417 -0.000003455 -0.000000887 0.000002620 0.000009987 -0.000016692 -0.000033087 0.000172040 -0.000088363 -0.000009415 0.000000967 0.000045233 0.000012035 -0.000006697 -0.000023265 -0.000015568 -0.000035672 -0.000010620 0.000015508 0.000011652 0.000005132 -0.000029144 -0.000006823 -0.000011339 0.000001681 -0.000018916 0.000000600 -0.000003002 0.000005924 0.000007439 0.000018585 -0.000001281 -0.000002742 -0.000000125 0.000008225 0.000002628 0.000017202 -0.000030903 -0.000008763 -0.000004513 -0.000013324 0.000002361 0.000003445 -0.000000985 0.000011410 -0.000003136 -0.000002937 0.000002504 -0.000016255 -0.000004869 0.000013087 -0.000003056 0.000003437 0.000008256 -0.000000611 0.000001055 0.000007633 -0.000015201 -0.000000027 0.000003347 -0.000005311 -0.000002989 0.000007304 -0.000003147 -0.000001952 0.000003781 0.000005594 -0.000004379 -0.000014392 278.1528999999998 AuxInfo=1/0/N:20,12,13,21,17,14,8,11,16,10,9,19,18,15,7,4,6,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38OO1OOO1O1NC3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s7s9;s8;s11;s10;s1s2s9;s14;s1;s3s5s16;s4s6s16;s17;s3;s7;s12;s12;s12;s13;s13;s13;s14;s17;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000255678 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:20,12,13,21,17,14,8,11,16,10,9,19,18,15,7,4,6,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38OO1OOO1O1NC3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s7s9;s8;s11;s10;s1s2s9;s14;s1;s3s5s16;s4s6s16;s17;s3;s7;s12;s12;s12;s13;s13;s13;s14;s17;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24053.inp" -scrdir="/scratch/" chk=000255678-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 000255678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000046 0.035944 0.012773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.443667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.3482647559 244 572 244 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:20,12,13,21,17,14,8,11,16,10,9,19,18,15,7,4,6,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38OO1OOO1O1NC3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s7s9;s8;s11;s10;s1s2s9;s14;s1;s3s5s16;s4s6s16;s17;s3;s7;s12;s12;s12;s13;s13;s13;s14;s17;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334925 0.000000 5.647188 6.915076 0.000000 8.521249 9.550993 3.643458 0.000000 6.399942 7.979710 2.329930 2.952863 0.000000 8.383851 8.908858 4.642874 2.322894 4.347128 0.000000 4.622391 4.257469 4.582948 6.040918 5.648930 4.914089 0.000000 2.961430 3.788488 3.524399 5.807064 4.317446 5.445701 2.278186 0.000000 2.394876 2.424035 4.749756 7.135048 5.753639 6.534922 2.243614 1.445374 0.000000 4.325567 4.700909 3.386740 4.972103 4.245955 4.246494 1.421956 1.422558 2.302906 0.000000 3.727362 2.933394 5.272789 7.232991 6.420246 6.245731 1.370764 2.330901 1.426782 2.309866 0.000000 2.928920 4.565104 3.257725 5.704104 3.527799 5.847860 3.738661 1.503360 2.639421 2.607208 3.790367 0.000000 4.557609 2.948321 6.651132 8.542455 7.905093 7.356632 2.514078 3.806432 2.663002 3.736794 1.498679 5.225693 0.000000 5.616694 6.137423 3.063821 3.640862 3.588501 2.836849 2.438027 2.656132 3.734104 1.437465 3.630424 3.356014 4.944197 0.000000 1.403123 1.263041 5.773615 8.443909 6.741611 7.968298 3.640916 2.646555 1.469359 3.748142 2.521358 3.306386 3.171999 5.163302 0.000000 6.269924 7.164951 2.385915 2.397545 2.455840 2.446873 3.772330 3.444021 4.744193 2.591749 4.882461 3.601221 6.251537 1.383321 6.078572 0.000000 1.495077 2.746431 6.976547 9.952202 7.683459 9.870104 6.011224 4.455786 3.768291 5.811987 4.975457 4.295867 5.522251 7.111154 2.458984 7.739393 0.000000 5.974420 7.289373 1.400487 2.716905 1.251778 3.741571 4.622366 3.573008 4.974913 3.274205 5.474744 3.176109 6.925005 2.576019 6.100319 1.497264 7.355021 0.000000 7.723608 8.519803 3.511897 1.400117 3.151458 1.260190 4.801678 4.856694 6.098120 3.841725 6.050727 5.029710 7.313351 2.428101 7.477467 1.484136 9.196077 2.548909 0.000000 2.492075 3.332403 7.982990 10.634585 8.349321 10.408294 6.651771 5.171214 4.489613 6.487412 5.615263 4.965786 6.074065 7.755834 3.232308 8.425640 1.531576 8.136977 9.820893 0.000000 5.908768 7.485140 1.484169 4.577021 2.722852 5.969094 5.846451 4.438154 5.579226 4.653896 6.328788 3.784840 7.687584 4.498983 6.329049 3.752342 7.046909 2.433673 4.765850 8.131046 0.000000 5.620560 5.050840 5.089926 6.080003 6.170302 4.667055 1.020282 3.257994 3.229497 2.162506 2.122675 4.675956 2.783055 2.678340 4.573210 4.020118 6.983381 5.088596 4.783855 7.601388 6.444325 0.000000 3.068976 4.880007 2.816644 5.830980 3.479257 6.305632 4.312441 2.162475 3.147957 3.200598 4.321249 1.106184 5.709585 3.867950 3.639931 3.903175 4.315125 3.133393 5.349983 5.239330 2.991876 5.228918 0.000000 2.373473 4.262418 4.308819 6.664438 4.340602 6.747680 4.357304 2.152201 2.826671 3.422777 4.135338 1.100410 5.447561 4.291837 3.048619 4.605027 3.572160 4.181676 5.985768 4.032424 4.655894 5.338701 1.767312 0.000000 3.971730 5.556728 3.063398 4.901797 2.665673 5.167761 4.096500 2.166260 3.495255 2.778193 4.447897 1.101535 5.927107 3.056098 4.315694 2.996874 5.293815 2.533700 4.306151 5.814415 3.675532 4.916288 1.786862 1.792720 0.000000 4.555711 2.774533 6.873325 9.104663 8.356156 8.091669 3.241030 4.255042 3.017483 4.348404 2.155679 5.596354 1.103948 5.595637 3.209032 6.824584 5.360529 7.349335 7.953120 6.090050 7.777686 3.541751 5.893584 5.809105 6.417541 0.000000 5.605587 4.048063 7.001440 8.522877 8.268316 7.119866 2.636491 4.451297 3.533435 4.032631 2.161495 5.935296 1.104984 5.011071 4.239056 6.360049 6.619234 7.222562 7.244471 7.146326 8.159061 2.474763 6.444681 6.271456 6.511543 1.797891 0.000000 4.547876 2.685945 7.414574 9.249800 8.464372 8.003060 3.252139 4.254875 3.002892 4.368021 2.152722 5.561918 1.103414 5.610262 3.168577 6.924640 5.332426 7.582061 7.992448 5.628161 8.410204 3.574849 6.150838 5.579382 6.271610 1.758240 1.798979 0.000000 6.441984 6.661707 4.026704 3.835601 4.456019 2.343499 2.576821 3.510912 4.356992 2.142208 3.916720 4.368917 5.020069 1.103810 5.818905 2.070656 7.926122 3.493113 2.465028 8.493766 5.494847 2.402227 4.946699 5.230086 4.055518 5.772508 4.854166 5.679878 0.000000 2.054239 3.735172 6.871030 9.992959 7.535473 10.163873 6.636031 4.850979 4.420925 6.251140 5.719839 4.397892 6.397481 7.454481 3.281500 7.907217 1.102001 7.317488 9.375742 2.197088 6.710345 7.631116 4.189407 3.689674 5.353934 6.192356 7.480218 6.315843 8.361523 0.000000 2.122661 2.409456 7.462823 10.543446 8.425144 10.369440 6.171965 4.927583 3.996461 6.186909 5.002885 5.024405 5.284616 7.553365 2.574214 8.280599 1.103905 7.972266 9.740789 2.188428 7.568256 7.083617 4.984534 4.445866 6.080134 4.930078 6.385220 5.093045 8.310485 1.810375 0.000000 3.445905 4.133423 8.925859 11.666614 9.295146 11.500581 7.713878 6.240037 5.534245 7.570366 6.631900 5.975722 6.983204 8.842646 4.207003 9.484186 2.171116 9.128474 10.889323 1.106034 8.962780 8.656012 6.155560 5.028706 6.820185 6.905304 8.063877 6.493824 9.592723 2.537753 2.553000 0.000000 2.801279 2.873753 8.291744 10.766891 8.697704 10.300094 6.316852 5.165120 4.289242 6.354968 5.207702 5.237666 5.474689 7.665669 3.051902 8.484863 2.181326 8.390039 9.836340 1.102783 8.620029 7.200869 5.669653 4.370720 6.071604 5.562460 6.513175 4.875264 8.286073 3.109568 2.511329 1.788878 0.000000 2.725600 4.022445 7.737891 10.188062 7.806227 10.042767 6.723306 5.048377 4.644791 6.370721 5.855277 4.601661 6.514203 7.520771 3.634131 8.077781 2.184888 7.736242 9.429479 1.103874 7.863050 7.691586 4.961018 3.556424 5.302236 6.675534 7.546377 6.096989 8.286097 2.552324 3.106493 1.789972 1.795985 0.000000 9.456289 10.410629 4.613726 0.994524 3.865366 2.383234 6.736854 6.690343 7.987513 5.765708 7.987851 6.642776 9.241203 4.372542 9.329925 3.252260 10.897210 3.708105 1.960471 11.542174 5.519264 6.662415 6.812719 7.583335 5.813817 9.842770 9.132812 9.945761 4.359757 10.962421 11.485350 12.584391 11.638283 11.080328 0.000000 5.873708 7.314767 2.059166 5.391616 3.787313 6.640714 5.967286 4.680923 5.609642 4.950818 6.319279 4.216139 7.563932 4.984526 6.250733 4.444465 6.928457 3.314006 5.500586 8.158135 1.098905 6.557071 3.290852 5.052868 4.362090 7.501240 8.053458 8.341503 5.953600 6.565522 7.311765 8.939224 8.657850 8.029185 6.312248 0.000000 6.974760 8.574580 2.127676 4.301990 2.767345 6.049098 6.699522 5.404022 6.610406 5.476705 7.300267 4.714215 8.668393 5.079444 7.408813 4.094901 8.098190 2.747844 4.812238 9.144989 1.102965 7.212568 3.998357 5.575165 4.420181 8.790118 9.074116 9.411900 5.992787 7.719389 8.647165 9.965499 9.653449 8.817772 5.159739 1.816563 0.000000 5.381309 7.209673 2.139602 5.095058 2.642391 6.432489 6.039363 4.281193 5.425315 4.779887 6.378968 3.299261 7.776788 4.789708 6.010653 4.108303 6.428959 2.700637 5.225381 7.427208 1.103244 6.759087 2.451810 3.993420 3.195456 7.892050 8.361381 8.380734 5.854559 6.009009 7.063490 8.220342 7.999552 7.073255 6.056096 1.819525 1.795678 0.000000 C14H17NO6 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 0 278.1528999999998 AuxInfo=1/0/N:20,12,13,21,17,14,8,11,16,10,9,19,18,15,7,4,6,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:38OO1OOO1O1NC3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s8;s7s9;s8;s11;s10;s1s2s9;s14;s1;s3s5s16;s4s6s16;s17;s3;s7;s12;s12;s12;s13;s13;s13;s14;s17;s17;s20;s20;s20;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5083115 0.1582187 0.1315228 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= 12880 NPrTT= 66195 LenC2= 10974 LenP2D= 34546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.65D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1048.03537197309 -1048.15757331482 -0.122201341726 -1048.19959908241 -0.042025767596 -1047.58497807248 0.614621009935 -1048.48427846321 -0.899300390729 -1048.50681861496 -0.022540151752 -1048.51699969740 -0.010181082441 -1048.51777355730 -0.000773859899 -1048.51785606515 -0.000082507851 -1048.51786727645 -0.000011211297 -1048.51799376497 -0.000126488525 -1048.51799473731 -0.000000972336 -1048.51799395628 0.000000781029 -1048.51799586299 -0.000001906707 -1048.51799594890 -0.000000085914 -1048.51799595017 -0.000000001271 -1048.51799595047 -0.000000000298 -1048.51799595048 -0.000000000007 -1048.51799595053 -0.000000000050 -1048.51799595 19 1.043700443017e+03 -5.807807455207e+03 2.038240751483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.11D+03 2.93D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.97D+02 3.83D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.10D+00 9.14D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 7.59D-04 2.83D-03. 81 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.21D-07 3.36D-05. 14 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.27D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.24D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.859 -7.120 197.272 -16.799 3.784 116.847 617.068 -43.221 379.311 -63.339 20.901 203.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4211.200S 2018-02-13T05:31:56.000+01:00 -18.80690 -18.80532 -18.80164 -18.75932 -18.75834 -18.75387 -14.07026 -10.03503 -10.03231 -10.02956 -9.97224 -9.95713 -9.95602 -9.94925 -9.94382 -9.93807 -9.93421 -9.92405 -9.91398 -9.89445 -9.89067 -1.01255 -1.00501 -1.00069 -0.92971 -0.92828 -0.92733 -0.92232 -0.76307 -0.75093 -0.72202 -0.69961 -0.66720 -0.65737 -0.64648 -0.62079 -0.59238 -0.56638 -0.55303 -0.53100 -0.50408 -0.49475 -0.48120 -0.45362 -0.44558 -0.43915 -0.42269 -0.41649 -0.41078 -0.40729 -0.40603 -0.39770 -0.39363 -0.38928 -0.38664 -0.38267 -0.37307 -0.37165 -0.36394 -0.35808 -0.35162 -0.34761 -0.34370 -0.34286 -0.33454 -0.32867 -0.31947 -0.30405 -0.28795 -0.28049 -0.26597 -0.25561 -0.25279 -0.23543 -0.23355 -0.22749 -0.22681 -0.19725 -0.10512 -0.06629 -0.05123 -0.00574 0.02684 0.03779 0.04510 0.05075 0.05533 0.06688 0.07968 0.08359 0.09332 0.10303 0.11498 0.12115 0.12959 0.13572 0.14316 0.14432 0.14565 0.15408 0.15742 0.16151 0.16423 0.17069 0.17537 0.17927 0.18505 0.19111 0.19793 0.19988 0.20615 0.21326 0.21901 0.22718 0.23771 0.23980 0.24142 0.24528 0.25332 0.26177 0.26613 0.26714 0.27424 0.28546 0.28632 0.28996 0.30248 0.30460 0.30506 0.30913 0.32472 0.33196 0.33497 0.34393 0.34697 0.35549 0.36590 0.37143 0.37900 0.38558 0.39215 0.39561 0.40404 0.40623 0.42104 0.43670 0.43812 0.45442 0.45909 0.47524 0.48286 0.50000 0.50570 0.51315 0.51411 0.53065 0.53983 0.54935 0.56284 0.56420 0.57782 0.61063 0.62776 0.64477 0.65849 0.67800 0.68999 0.70206 0.71737 0.73127 0.74488 0.75079 0.77392 0.78085 0.79912 0.80197 0.81347 0.81997 0.83942 0.85023 0.85933 0.86863 0.87692 0.88395 0.89130 0.91184 0.91536 0.92902 0.94967 0.95413 0.98353 1.00776 1.01602 1.03195 1.04583 1.04905 1.06129 1.07212 1.07687 1.08458 1.08936 1.10377 1.11456 1.11753 1.13315 1.16068 1.17168 1.18548 1.21316 1.22711 1.23440 1.27800 1.29969 1.33545 1.36073 1.39903 1.45246 1.58861 1.69746 1.72421 1.74044 1.74638 1.76490 22.28915 22.44072 22.48647 22.50072 22.50957 22.55162 22.56535 22.60724 22.61603 22.63121 22.65517 22.67919 22.73871 22.78100 31.48096 41.46539 41.52187 41.52701 41.54690 41.56365 41.56646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O 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 -0.287357 -0.273029 -0.261582 -0.416576 -0.218746 -0.268000 -0.495977 0.207636 -0.048495 0.339559 0.277788 -0.796465 -0.753081 -0.368709 0.156560 0.145879 -0.258104 0.115705 0.095165 -0.665815 -0.513524 0.318387 0.236248 0.257547 0.241866 0.263465 0.202477 0.268892 0.246648 0.220695 0.235396 0.217218 0.250359 0.225033 0.382654 0.233324 0.248307 0.238652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N C C C C C C C C C C C C C C -0.287357 -0.273029 -0.261582 -0.033922 -0.218746 -0.268000 -0.177590 0.207636 -0.048495 0.339559 0.277788 -0.060803 -0.018247 -0.122060 0.156560 0.145879 0.197987 0.115705 0.095165 0.026795 0.206759 0.00000 -1.00040949e+00 1.86615042e-01 8.46382588e-01 3.20859023e+02 -7.11998617e+00 1.97271902e+02 -1.67990355e+01 3.78417294e+00 1.16846756e+02 -0.0005 0.0003 0.0008 0.2469 5.2942 8.9951 20.1266 32.5662 36.3584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1077 32.5140 36.3544 52.4667 64.5642 70.2645 83.4046 84.8966 89.6518 101.0863 119.0978 137.7990 140.0216 161.8119 169.0109 200.2339 215.0438 231.4929 237.3560 266.5924 274.1084 291.3197 317.8095 328.7099 340.0159 382.1396 392.5769 411.5044 443.8801 475.8293 531.4992 562.9389 578.2593 598.1599 627.9755 634.1958 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