Gaussian 09 GINC-KIMIK2020 CBGUSER 000147673 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.1861999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,10,16,12,8,11,6,17,15,9,7,13,14,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:37OO1O1ONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s6s8;s9;s5s8;s2s6s11;s3s7s9;s1s7;s8s15;s4s9;s11;s17;s18s19;s5;s5;s10;s12;s12;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31860.inp" -scrdir="/scratch/" chk=000147673.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 15 16 17 18 18 19 19 20 21 21 21 22 22 22 15 36 13 14 17 37 12 21 22 7 10 13 14 15 10 12 16 11 14 17 23 13 18 24 25 16 26 19 20 27 20 28 29 30 31 32 33 34 35 1.3636 0.9723 1.2247 1.2244 1.3634 0.9686 1.4467 1.4681 1.468 1.3964 1.4 1.4771 1.4772 1.4 1.3953 1.4917 1.3935 1.3965 1.4771 1.4 1.0874 1.4772 1.4001 1.0985 1.0979 1.3951 1.0877 1.3952 1.3952 1.0867 1.3935 1.0869 1.0861 1.0956 1.0957 1.096 1.0939 1.0969 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 12 12 21 7 7 10 6 6 14 10 10 12 11 11 14 6 6 8 9 9 13 5 5 5 8 8 24 2 2 6 3 3 7 1 1 7 8 8 15 4 4 9 11 11 20 17 17 20 18 18 19 5 5 5 30 30 31 5 5 5 33 33 34 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 36 37 21 22 22 10 13 13 14 15 15 12 16 16 14 17 17 8 23 23 13 18 18 8 24 25 24 25 25 6 11 11 7 9 9 7 16 16 15 26 26 9 19 19 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.7019 110.8328 111.0263 111.0391 109.8295 119.9113 120.4883 119.6004 120.4717 119.9204 119.6079 119.9201 120.1025 119.9773 120.4774 119.9147 119.6079 119.9816 119.9172 120.0912 120.48 119.9155 119.6045 110.9675 110.6512 110.3158 110.4067 107.6476 106.7208 120.4951 120.4681 119.0367 120.4746 120.4795 119.0459 123.0241 116.9896 119.9863 120.0979 119.7822 120.1198 123.0233 116.9966 119.9801 119.9848 121.3362 118.6791 120.1116 120.4163 119.4721 120.0933 119.9423 119.9644 110.5579 110.4325 112.1474 106.6352 108.4789 108.4005 113.4764 109.9238 111.9726 105.0025 108.5198 107.5602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 36 36 37 37 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 10 10 13 13 7 7 13 13 7 7 10 10 6 6 15 15 6 6 14 14 12 12 16 16 10 10 10 16 16 16 10 10 12 12 14 14 17 17 11 11 17 17 11 11 14 14 9 9 18 18 9 9 13 13 1 1 7 7 4 4 9 9 11 11 27 27 17 17 28 28 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 15 15 17 17 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 7 16 9 19 8 24 25 8 24 25 30 31 32 30 31 32 33 34 35 33 34 35 14 15 14 15 8 23 8 23 2 11 2 11 3 9 3 9 1 16 1 16 6 23 6 23 5 24 25 5 24 25 15 26 15 26 13 18 13 18 3 7 3 7 4 19 4 19 2 6 2 6 20 27 20 27 8 26 8 26 20 28 20 28 19 29 19 29 18 29 18 29 -179.972 -0.0159 -0.1584 179.8763 179.9943 57.0735 -60.7919 57.4988 -65.4219 176.7127 176.4209 58.6463 -62.3724 -60.3855 -178.1601 60.8212 -66.6504 176.1162 56.6246 170.1636 52.9301 -66.5614 179.9578 -0.0244 -0.0421 179.9758 0.0193 178.872 -179.9809 -1.1282 179.9476 0.0279 -0.0522 -179.9719 -179.8927 0.0378 0.0895 -179.98 179.9643 0.0095 -0.018 -179.9728 179.8793 1.0286 0.0007 -178.85 45.0053 168.0671 -75.7978 -135.116 -12.0542 104.0809 -0.0157 179.9065 -179.8942 0.028 0.0059 -179.9846 179.99 -0.0005 179.9112 -0.0194 -0.073 179.9965 -179.9642 0.0001 0.0201 179.9844 -179.9292 -0.0095 0.0613 179.981 0.01 179.9926 -179.9806 0.002 -179.9469 0.1312 0.0106 -179.9113 179.9571 -0.0229 -0.0093 -179.9893 -0.0192 179.9914 179.9977 0.0083 0.0189 -179.9917 179.999 -0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11324 LenP2D= 36420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.27D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00610 0.00789 0.00905 0.01087 0.01356 0.01613 0.01659 0.01674 0.01772 0.01817 0.01905 0.01954 0.02080 0.02118 0.02119 0.02124 0.02136 0.02140 0.02152 0.02158 0.02161 0.02166 0.02167 0.02176 0.02210 0.04704 0.05055 0.06676 0.07015 0.07105 0.07479 0.07518 0.10020 0.10408 0.13473 0.14328 0.15757 0.15961 0.16000 0.16000 0.16000 0.16000 0.16007 0.16029 0.16087 0.16122 0.16265 0.17796 0.18443 0.20527 0.22031 0.22355 0.22870 0.23534 0.23609 0.23699 0.23983 0.24618 0.24978 0.25000 0.25018 0.25364 0.26704 0.29622 0.30866 0.32937 0.33678 0.33899 0.33967 0.34007 0.34084 0.34114 0.34196 0.34203 0.34393 0.34477 0.34742 0.35097 0.35155 0.35168 0.35199 0.35276 0.35999 0.36931 0.38570 0.39368 0.40669 0.42132 0.42927 0.43418 0.45016 0.45349 0.45918 0.46058 0.46297 0.46674 0.47327 0.49778 0.52607 0.53065 0.54531 0.62926 0.81150 0.92616 RFO step: Lambda=-1.38442705D-06. 1 2 3 0.00196712 0.00000192 0.00000000 0.00000119 0.00000032 0.00000032 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63017 1.87556 2.40469 2.45339 2.59048 1.97294 2.78569 2.78786 2.79047 2.71574 2.66246 2.84169 2.79426 2.70391 2.67238 2.88308 2.66189 2.69946 2.78506 2.72006 2.06666 2.81616 2.66375 2.12093 2.09612 2.68110 2.07822 2.68727 2.67861 2.06672 2.65579 2.06690 2.06954 2.08683 2.08763 2.11576 2.08529 2.08607 2.11594 1.92529 1.85406 1.97191 1.97473 1.96586 2.12036 2.11746 2.04537 2.09275 2.04501 2.14542 2.11069 2.06995 2.10180 2.12990 2.07558 2.07771 2.10682 2.08440 2.09190 2.09470 2.10471 2.08377 1.97377 1.96558 1.87484 1.90324 1.88734 1.85338 2.10822 2.11876 2.05620 2.13284 2.07499 2.07536 2.08614 2.09361 2.10343 2.12078 2.08412 2.07828 2.12429 2.06699 2.09191 2.09134 2.06798 2.12387 2.09443 2.06149 2.12727 2.10841 2.09085 2.08393 1.90924 1.91758 1.98201 1.88385 1.88078 1.88762 1.92036 1.91099 1.97177 1.88233 1.88778 1.88822 3.14016 -0.00612 -0.00018 3.14126 -2.80445 1.31119 -0.72338 1.21875 -0.94880 -2.98337 3.04382 0.97879 -1.13768 -0.97485 -3.03988 1.12683 -0.97503 -3.04092 1.13665 3.04509 0.97919 -1.12642 -3.14070 0.00375 -0.00089 -3.13963 -0.00255 -3.13167 3.14075 0.01163 -3.14066 -0.00068 -0.00077 3.13920 -3.14028 0.00114 -0.00172 3.13971 3.13739 0.00051 -0.00125 -3.13813 3.09730 -0.05682 -0.00299 3.12608 0.61621 2.81744 -1.45764 -2.56744 -0.36620 1.64190 0.00731 -3.12957 -3.09319 0.05311 -0.00183 3.14048 3.14046 -0.00042 -3.14153 0.00023 -0.00063 3.14112 3.14157 0.00013 0.00066 -3.14078 -3.14119 0.00203 -0.00030 -3.14027 0.00035 3.14148 -3.14053 0.00060 3.14020 -0.00609 -0.00612 3.13078 -3.14123 0.00005 0.00022 3.14150 0.00001 3.14138 -3.14111 0.00027 -0.00029 3.14152 -3.14156 0.00025 0.00004 -0.00007 -0.00001 0.00014 -0.00011 0.00001 0.00004 0.00004 0.00002 -0.00006 0.00000 -0.00010 -0.00015 -0.00010 -0.00007 -0.00006 0.00005 0.00012 0.00022 0.00020 -0.00002 -0.00008 -0.00004 -0.00008 -0.00004 -0.00005 -0.00003 -0.00002 -0.00008 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00006 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00006 0.00003 -0.00003 -0.00003 0.00006 0.00005 0.00004 -0.00008 -0.00004 0.00000 0.00005 -0.00019 -0.00016 0.00035 0.00001 -0.00002 0.00001 0.00005 0.00007 -0.00011 -0.00009 -0.00001 0.00001 0.00005 0.00004 0.00000 -0.00004 -0.00002 0.00006 -0.00034 0.00028 0.00006 -0.00005 0.00004 0.00001 -0.00003 0.00000 0.00003 0.00027 -0.00028 0.00001 0.00004 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00004 -0.00006 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00005 0.00006 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 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 0.00005 0.00010 0.00008 0.00000 0.00007 0.00027 0.00006 0.00008 0.00003 -0.00005 -0.00005 -0.00006 0.00001 0.00009 -0.00011 -0.00008 0.00010 0.00020 0.00029 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00000 0.00004 -0.00006 0.00001 -0.00008 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00006 -0.00005 -0.00015 0.00015 0.00006 0.00004 -0.00001 -0.00003 0.00003 -0.00010 0.00007 -0.00021 -0.00002 0.00023 -0.00014 -0.00026 0.00040 0.00001 -0.00014 0.00013 0.00007 0.00014 -0.00021 -0.00022 0.00001 -0.00012 0.00012 0.00010 0.00013 -0.00003 0.00000 0.00002 -0.00032 0.00029 0.00003 -0.00009 0.00001 0.00009 -0.00003 0.00005 -0.00002 0.00034 -0.00040 0.00006 0.00004 -0.00012 0.00008 0.00007 -0.00009 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-0.00047 0.00098 -0.00022 -0.00020 -0.00020 -0.00044 -0.00044 0.00123 -0.00081 0.00147 -0.00057 -0.00013 -0.00001 -0.00037 -0.00025 0.00020 0.00017 -0.00001 -0.00003 0.00006 0.00004 0.00006 0.00004 -0.00001 0.00007 -0.00013 -0.00005 0.00004 -0.00004 0.00006 -0.00002 2.63028 1.87549 2.40476 2.45357 2.59043 1.97287 2.78593 2.78800 2.79052 2.71574 2.66245 2.84153 2.79395 2.70378 2.67231 2.88292 2.66197 2.69962 2.78526 2.72017 2.06663 2.81599 2.66372 2.12075 2.09602 2.68103 2.07817 2.68724 2.67852 2.06672 2.65573 2.06689 2.06950 2.08679 2.08759 2.11565 2.08529 2.08603 2.11588 1.92537 1.85403 1.97184 1.97436 1.96588 2.12027 2.11738 2.04553 2.09277 2.04507 2.14535 2.11044 2.06995 2.10206 2.12964 2.07530 2.07824 2.10687 2.08423 2.09202 2.09473 2.10484 2.08362 1.97333 1.96543 1.87466 1.90358 1.88765 1.85355 2.10811 2.11875 2.05633 2.13229 2.07538 2.07552 2.08598 2.09371 2.10348 2.12071 2.08409 2.07837 2.12468 2.06651 2.09200 2.09141 2.06788 2.12390 2.09454 2.06133 2.12731 2.10828 2.09090 2.08401 1.90915 1.91750 1.98208 1.88381 1.88085 1.88771 1.92037 1.91093 1.97178 1.88224 1.88790 1.88823 3.14028 -0.00620 -0.00061 3.14083 -2.80457 1.31109 -0.72350 1.21898 -0.94855 -2.98313 3.04448 0.97960 -1.13697 -0.97475 -3.03962 1.12700 -0.97559 -3.04135 1.13626 3.04492 0.97917 -1.12642 -3.14097 0.00361 -0.00135 -3.13996 -0.00245 -3.13148 3.14104 0.01202 3.14120 0.00001 -0.00229 3.13971 -3.14119 0.00148 -0.00276 3.13991 3.13729 0.00061 -0.00123 -3.13791 3.09778 -0.05644 -0.00300 3.12597 0.61856 2.81953 -1.45501 -2.56460 -0.36363 1.64502 0.00728 -3.12958 -3.09370 0.05263 -0.00111 3.14096 3.14093 -0.00019 -3.14080 -0.00024 0.00034 3.14090 3.14137 -0.00006 0.00022 -3.14122 -3.13996 0.00122 0.00116 -3.14084 0.00022 3.14147 -3.14090 0.00035 3.14040 -0.00591 -0.00613 3.13074 -3.14117 0.00010 0.00028 3.14154 -0.00001 3.14145 -3.14124 0.00022 -0.00024 3.14148 -3.14149 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000067 0.008168 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205976e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 15 16 17 18 18 19 19 20 21 21 21 22 22 22 15 36 13 14 17 37 12 21 22 7 10 13 14 15 10 12 16 11 14 17 23 13 18 24 25 16 26 19 20 27 20 28 29 30 31 32 33 34 35 1.3918 0.9925 1.2725 1.2983 1.3708 1.044 1.4741 1.4753 1.4767 1.4371 1.4089 1.5038 1.4787 1.4308 1.4142 1.5257 1.4086 1.4285 1.4738 1.4394 1.0936 1.4902 1.4096 1.1223 1.1092 1.4188 1.0997 1.422 1.4175 1.0937 1.4054 1.0938 1.0952 1.1043 1.1047 1.1196 1.1035 1.1039 1.1197 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 17 12 12 21 7 7 10 6 6 14 10 10 12 11 11 14 6 6 8 9 9 13 5 5 5 8 8 24 2 2 6 3 3 7 1 1 7 8 8 15 4 4 9 11 11 20 17 17 20 18 18 19 5 5 5 30 30 31 5 5 5 33 33 34 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 36 37 21 22 22 10 13 13 14 15 15 12 16 16 14 17 17 8 23 23 13 18 18 8 24 25 24 25 25 6 11 11 7 9 9 7 16 16 15 26 26 9 19 19 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.3109 106.23 112.9822 113.1437 112.6353 121.4875 121.3214 117.191 119.9055 117.1707 122.9237 120.9337 118.5994 120.4242 122.0342 118.9218 119.044 120.7118 119.4272 119.8571 120.0177 120.5911 119.3912 113.0886 112.6193 107.4206 109.0478 108.1364 106.1906 120.7922 121.3962 117.8116 122.2025 118.888 118.9095 119.5267 119.9549 120.5178 121.5115 119.4115 119.0765 121.7128 118.4295 119.8576 119.8247 118.4864 121.6888 120.0019 118.1148 121.8834 120.8029 119.7968 119.4003 109.3916 109.8695 113.561 107.9364 107.7609 108.1528 110.0284 109.4919 112.9743 107.8497 108.162 108.1872 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 36 36 37 37 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 10 10 13 13 7 7 13 13 7 7 10 10 6 6 15 15 6 6 14 14 12 12 16 16 10 10 10 16 16 16 10 10 12 12 14 14 17 17 11 11 17 17 11 11 14 14 9 9 18 18 9 9 13 13 1 1 7 7 4 4 9 9 11 11 27 27 17 17 28 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 15 15 17 17 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 7 16 9 19 8 24 25 8 24 25 30 31 32 30 31 32 33 34 35 33 34 35 14 15 14 15 8 23 8 23 2 11 2 11 3 9 3 9 1 16 1 16 6 23 6 23 5 24 25 5 24 25 15 26 15 26 13 18 13 18 3 7 3 7 4 19 4 19 2 6 2 6 20 27 20 27 8 26 8 26 20 28 20 28 19 29 19 29 18 29 18 179.9178 -0.3506 -0.0104 179.981 -160.683 75.1257 -41.4466 69.8292 -54.362 -170.9343 174.398 56.0806 -65.1844 -55.8549 -174.1723 64.5627 -55.8652 -174.2321 65.1252 174.4706 56.1036 -64.5391 -179.9489 0.2146 -0.051 -179.8874 -0.1461 -179.4315 179.952 0.6666 180.0536 -0.039 -0.0443 179.8632 -179.9249 0.0655 -0.0983 179.8922 179.7594 0.0294 -0.0717 -179.8017 177.4622 -3.2554 -0.1713 179.111 35.3062 161.4277 -83.5167 -147.1033 -20.9818 94.0738 0.4191 -179.3109 -177.2269 3.0431 -0.105 179.936 179.9351 -0.0239 -179.9962 0.0131 -0.0363 179.9729 179.9989 0.0076 0.0378 -179.9535 -179.977 0.1162 -0.0175 -179.9243 0.0201 179.9935 -179.9391 0.0343 179.9204 -0.3487 -0.3507 179.3802 -179.9792 0.003 0.0124 179.9946 0.0003 179.9878 -179.9722 0.0153 -0.0165 179.9959 -179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 282.1861999999998 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242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13228 0.85940 0.95378 0.88178 1.18127 1.00008 1.29108 0.35330 0.21055 0.50305 1.13245 0.85921 0.97275 0.85121 1.32643 1.11244 0.95928 0.39842 0.21567 0.33623 1.13239 0.85927 0.96371 0.86677 1.30600 1.12053 0.99329 0.40922 0.21755 0.36340 1.13219 0.85953 0.94413 0.87567 1.22390 1.00841 1.26425 0.39254 0.19121 0.50347 1.15938 0.83091 0.83671 0.71753 0.98520 1.11498 0.92495 0.15307 0.28309 0.05224 1.17429 0.81359 0.75361 0.45619 0.93945 0.92057 0.77607 -0.07554 -0.29192 0.21777 1.17419 0.81366 0.74458 0.47954 0.91026 0.92698 0.83162 -0.04613 -0.15716 0.23633 1.17436 0.81382 0.76093 0.36615 0.92657 0.93426 0.74391 -0.17459 -0.32862 0.20890 1.17416 0.81370 0.74273 0.46470 0.91408 0.92872 0.83398 -0.01590 -0.13085 0.25415 1.17428 0.81382 0.74706 0.59762 0.91913 0.97263 0.75584 0.12114 0.25026 0.20225 1.17429 0.81365 0.75383 0.45820 0.92062 0.93461 0.78408 -0.10310 -0.24260 0.21267 1.17422 0.81406 0.73153 0.66067 0.89633 0.87680 0.91471 0.10633 0.17670 0.18389 1.17445 0.81353 0.78678 0.35024 0.94384 0.88682 0.70481 0.28540 0.13104 0.17758 1.17445 0.81356 0.78629 0.31450 0.94121 0.88081 0.71553 0.12535 0.10163 0.16351 1.17436 0.81373 0.77511 0.29837 0.96275 0.80890 0.79633 -0.01739 -0.04738 0.17570 1.17426 0.81393 0.74182 0.58594 0.91580 0.94080 0.81049 0.19671 0.31876 0.26750 1.17438 0.81379 0.77614 0.29084 0.95052 0.82501 0.78880 0.02188 0.03515 0.17640 1.17432 0.81396 0.75185 0.55243 0.92270 0.96184 0.75426 0.06504 0.21016 0.21427 1.17432 0.81402 0.75348 0.54101 0.95020 0.92145 0.77177 0.17839 0.02582 0.23500 1.17439 0.81407 0.75774 0.51802 0.94060 0.93903 0.74094 0.03315 0.04306 0.23262 1.17425 0.81429 0.73609 0.67746 0.80041 0.94368 0.95459 0.09155 0.21144 0.22954 1.17423 0.81431 0.73330 0.69148 0.95835 0.93960 0.80509 0.22846 0.21282 0.09010 0.50855 0.16177 0.52120 0.28645 0.51604 0.23821 0.51836 0.24045 0.51448 0.19513 0.51367 0.22021 0.51929 0.23621 0.51607 0.24555 0.51682 0.25069 0.51804 0.29118 0.51628 0.22519 0.51613 0.25222 0.51746 0.29034 0.49394 0.14468 0.46876 0.14011 -4.7724 -1.3699 -0.1371 4.9670 -105.1562 -129.0576 -127.1556 20.1890 0.8772 -2.8982 15.3002 -8.6011 -6.6991 20.1890 0.8772 -2.8982 -32.1406 -46.7945 7.5384 -5.6759 41.4539 2.6220 3.4712 -0.5581 0.7906 2.3861 -7235.5337 -1914.5245 -333.1856 233.8452 -21.3731 233.0800 -15.1648 -23.5090 4.8598 -1518.6404 -1370.6733 -402.3707 -29.4384 1.5088 -28.0913 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 0 282.1861999999998 AuxInfo=1/0/N:21,22,20,18,19,10,16,12,8,11,6,17,15,9,7,13,14,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:37OO1O1ONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s6s8;s9;s5s8;s2s6s11;s3s7s9;s1s7;s8s15;s4s9;s11;s17;s18s19;s5;s5;s10;s12;s12;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.116802 0.000000 2.663998 5.526059 0.000000 5.168663 6.114411 2.504783 0.000000 6.136931 5.010669 7.565695 9.431931 0.000000 3.726619 2.416554 3.718976 5.191865 4.321687 0.000000 2.438736 3.716063 2.432704 4.355762 5.187023 1.437109 0.000000 3.730287 4.217727 5.188725 7.234369 2.502920 2.453577 2.881792 0.000000 4.391247 3.690656 2.388787 2.454679 7.208110 2.907970 2.542736 5.211783 0.000000 4.219001 2.803574 4.912255 6.580979 2.939105 1.408913 2.483029 1.414162 4.316010 0.000000 5.234577 2.411621 3.699174 3.737193 6.641313 2.563832 2.947507 5.016513 1.428494 3.833217 0.000000 4.979372 5.167313 6.688126 8.758556 1.474125 3.855092 4.406663 1.525662 6.698070 2.558445 6.376790 0.000000 5.000893 1.272505 4.253557 4.982020 5.202940 1.503757 2.563859 3.802984 2.528117 2.486484 1.490246 5.041554 0.000000 2.920620 4.228497 1.298278 2.878084 6.620747 2.524013 1.478661 4.359983 1.473792 3.825678 2.538911 5.884784 2.956038 0.000000 1.391825 4.864084 2.950009 5.301127 4.922453 2.447567 1.430848 2.467029 3.875555 2.827295 4.377515 3.862005 3.845865 2.556103 0.000000 2.433535 5.048876 4.365961 6.671174 3.743808 2.808119 2.474266 1.408614 5.015260 2.427164 5.213437 2.547235 4.310530 3.847126 1.418775 0.000000 5.298445 4.880486 2.802430 1.370825 8.642256 4.347285 3.854072 6.621369 1.439395 5.755405 2.470069 8.119805 3.839445 2.510715 5.065100 6.314149 0.000000 6.619069 2.848489 4.853950 4.212682 7.644180 3.854845 4.357099 6.272817 2.465164 4.989176 1.409597 7.545268 2.503930 3.825715 5.786961 6.586403 2.842341 0.000000 6.679313 5.100195 4.224067 2.399471 9.430563 5.212376 5.019001 7.617108 2.476311 6.579100 2.838245 9.064794 4.328406 3.815115 6.328889 7.491317 1.422039 2.454493 0.000000 7.232100 4.265104 5.055113 3.685486 8.987453 5.009846 5.211464 7.462641 2.841541 6.254925 2.446143 8.808815 3.806695 4.315024 6.620969 7.599273 2.448657 1.417462 1.405384 0.000000 7.414152 6.106624 8.949912 10.821817 1.475271 5.667302 6.564255 3.798178 8.568206 4.261294 7.929761 2.459206 6.458229 8.006835 6.244960 4.983005 10.006276 8.856255 10.750213 10.232443 0.000000 6.286802 5.346709 7.666610 9.495620 1.476653 4.647884 5.415761 3.088123 7.352650 3.461427 6.834574 2.462653 5.486651 6.770109 5.156042 4.096356 8.739673 7.818484 9.524977 9.113767 2.456369 0.000000 5.312568 2.445454 5.858632 7.304734 2.634174 2.166828 3.466516 2.176183 4.921672 1.093632 4.143044 2.767146 2.661421 4.690180 3.920841 3.421554 6.339056 5.073317 6.976791 6.437710 3.803067 3.260328 0.000000 4.938929 6.160009 6.988094 9.219639 2.169183 4.611853 4.893116 2.169092 7.328335 3.448945 7.170265 1.122347 5.917196 6.351906 4.054206 2.642336 8.714308 8.405930 9.756453 9.614636 2.890484 2.731071 3.807705 0.000000 5.409184 5.442391 7.092636 9.129966 2.093435 4.268480 4.843440 2.147456 7.068746 3.007125 6.715204 1.109219 5.380222 6.290020 4.328200 3.073570 8.479507 7.844928 9.397616 9.113985 2.546526 3.390829 3.110049 1.784457 0.000000 2.659485 6.123543 5.036485 7.457844 4.063943 3.907824 3.463234 2.171433 5.996778 3.425203 6.287581 2.745308 5.410160 4.729773 2.176902 1.099749 7.234405 7.670339 8.468418 8.649040 5.130734 4.380017 4.332960 2.388579 3.219254 0.000000 7.344531 2.502825 5.813573 5.306301 7.493359 4.176255 4.970739 6.453298 3.444728 5.079992 2.157223 7.578685 2.683852 4.693997 6.370297 6.982593 3.935838 1.093661 3.452965 2.198630 8.603034 7.696295 4.925949 8.518132 7.843265 8.081791 0.000000 7.434925 6.176708 4.852893 2.601250 10.508854 6.271647 5.975939 8.651343 3.455655 7.650572 3.931765 10.115863 5.421990 4.673677 7.225172 8.448159 2.164347 3.456128 1.093756 2.189800 11.836837 10.578539 8.068376 10.778206 10.447062 9.389563 4.374718 0.000000 8.327105 4.925421 6.125053 4.561738 9.807406 5.985079 6.280514 8.425746 3.936694 7.164541 3.437036 9.721920 4.681993 5.410148 7.697629 8.638300 3.438159 2.179759 2.164622 1.095153 11.002946 9.926825 7.237921 10.567710 10.006308 9.699760 2.536255 2.520844 0.000000 8.249012 6.231495 9.607024 11.337341 2.116066 6.167849 7.196549 4.583034 9.013018 4.801559 8.242354 3.403656 6.760412 8.591585 7.026784 5.842035 10.436412 9.041000 11.071224 10.440183 1.104302 2.675462 4.150355 3.883169 3.565825 6.078113 8.672654 12.162061 11.135511 0.000000 7.585457 6.130953 9.073898 10.911198 2.122424 5.769852 6.690735 3.983027 8.647395 4.383319 7.983587 2.689712 6.515609 8.117422 6.408083 5.174872 10.079194 8.882227 10.799503 10.260076 1.104724 3.406782 3.892457 3.260338 2.301951 5.347971 8.607561 11.885362 11.014711 1.786419 0.000000 7.675703 7.101912 9.465128 11.479712 2.179548 6.419850 7.155532 4.299141 9.317920 5.026406 8.792800 2.822725 7.348993 8.624268 6.634739 5.279999 10.753603 9.792171 11.581112 11.144611 1.119611 2.813337 4.732303 2.812374 2.939754 5.196275 9.600260 12.657428 11.954545 1.796475 1.801288 0.000000 5.562419 4.760043 6.756027 8.527056 2.124696 3.900716 4.593188 2.729484 6.442404 2.932444 5.996142 2.694303 4.745420 5.870052 4.437601 3.593705 7.795248 7.012341 8.598323 8.251570 3.406900 1.103490 2.928964 3.011518 3.731787 4.036135 6.980204 9.632198 9.090635 3.663425 4.228811 3.833870 0.000000 7.266891 5.497859 8.440755 10.096101 2.118239 5.259057 6.181238 4.022383 7.881817 4.117544 7.208543 3.406580 5.851237 7.468146 6.093053 5.117490 9.245062 8.039953 9.901266 9.360306 2.679178 1.103903 3.665395 3.768857 4.202208 5.468600 7.784990 10.957082 10.086819 2.421870 3.665634 3.132248 1.784115 0.000000 6.468217 6.389890 8.126810 10.102369 2.173699 5.440046 5.999934 3.612549 8.091311 4.292248 7.711967 2.817799 6.418462 7.362139 5.503549 4.353823 9.457746 8.763945 10.331053 10.017209 2.804927 1.119707 4.259359 2.621500 3.755881 4.367437 8.710555 11.362833 10.866927 3.122346 3.826485 2.702207 1.800474 1.801095 0.000000 0.992506 6.833952 3.621918 6.119740 6.134345 4.417551 3.270336 3.867542 5.371021 4.648505 6.154643 4.884604 5.791383 3.904739 1.970089 2.462918 6.289699 7.551819 7.671815 8.209121 7.317482 6.285505 5.724940 4.633234 5.298185 2.252000 8.233096 8.422147 9.303489 8.217148 7.505699 7.437893 5.670017 7.326399 6.307841 0.000000 4.190528 6.082784 1.552659 1.044034 8.876058 4.765164 3.713238 6.578128 2.429431 6.095590 3.849083 8.097955 4.861014 2.271940 4.468388 5.872314 1.941439 4.634548 3.248036 4.390020 10.270362 8.944432 6.927891 8.471616 8.482779 6.583368 5.705581 3.610593 5.360875 10.856163 10.375801 10.856766 7.989242 9.628313 9.473861 5.120963 0.000000 0.5499031 0.1636079 0.1300485 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= 240 241 241 241 241 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11256 LenP2D= 35984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.39D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1010.78364232214 -1010.90478867473 -0.121146352589 -1011.02275186706 -0.117963192326 -1010.31737320523 0.705378661830 -1011.09413373851 -0.776760533284 -1011.15440755792 -0.060273819407 -1011.15523479499 -0.000827237071 -1011.15526882623 -0.000034031239 -1011.15529489061 -0.000026064386 -1011.15529793483 -0.000003044217 -1011.15528348496 0.000014449867 -1011.15528353435 -0.000000049386 -1011.15528367513 -0.000000140786 -1011.15528378425 -0.000000109113 -1011.15528379949 -0.000000015239 -1011.15528379998 -0.000000000492 -1011.15528379999 -0.000000000016 -1011.15528380007 -0.000000000080 -1011.15528380 18 1.008058142885e+03 -5.840389326425e+03 2.081483151286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87759514e+00 -5.38956095e-01 -5.39283336e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025943682 -0.011783368 -0.003468577 -0.023269373 0.065106451 0.006845259 0.034469515 -0.079625768 -0.008923270 0.035391447 0.011055179 -0.002657701 -0.004577308 0.015683298 -0.008084167 -0.011225707 0.004067029 0.001215783 0.026021695 -0.011439667 -0.003684098 -0.004088510 -0.005694861 0.001364642 -0.018859967 -0.012267926 0.001063170 0.006502231 0.011551346 0.004621698 -0.000589802 0.011455305 0.000956570 0.001951492 -0.000747022 0.009010325 0.016657223 -0.038312398 -0.004123676 -0.023696224 0.065070257 0.006628750 -0.014309222 -0.004289356 0.001926559 -0.007107935 0.008234920 0.001878565 0.012039610 -0.010071717 -0.001912406 -0.004873331 0.012948926 0.001348491 0.016940175 0.009129281 -0.001055808 0.005379818 0.001311878 -0.000391782 0.003123558 0.010561538 0.005457128 0.001019806 0.011289995 -0.008119954 -0.001169704 0.004103201 -0.001614017 -0.006076391 -0.014524576 -0.001372819 -0.005137533 0.004253960 0.006003907 -0.005153649 -0.005277114 -0.000469218 -0.007082269 0.002537336 0.000874966 0.003572500 -0.005268839 -0.000712349 0.004223363 0.003948855 -0.000132891 -0.000396256 0.003537764 -0.004272157 -0.000322136 -0.000110846 0.006508595 -0.009694366 -0.010552468 -0.003761074 0.005968169 -0.002281713 0.004006887 -0.004024526 0.004236707 -0.001098233 -0.005285252 -0.012715675 -0.005568222 -0.012847421 -0.012034884 0.000459050 -0.029417401 -0.023085029 0.001252073 0.079625768 0.015856141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1011.18288986668 -1011.18331735996 -0.000427493287 -1011.18330666915 0.000010690814 -1011.18331981432 -0.000013145166 -1011.18346649006 -0.000146675742 -1011.18346522548 0.000001264577 -1011.18346696726 -0.000001741775 -1011.18346694826 0.000000018998 -1011.18346703820 -0.000000089944 -1011.18346704005 -0.000000001843 -1011.18346704019 -0.000000000140 -1011.18346704025 -0.000000000062 -1011.18346704028 -0.000000000030 -1011.18346704 13 1.006399147433e+03 -5.774072909621e+03 2.049381978407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814769 -18.778987 -18.768092 -18.759248 -14.004100 -10.004311 -10.001015 -9.997028 -9.985203 -9.943755 -9.943255 -9.943138 -9.940443 -9.934533 -9.934094 -9.932950 -9.927830 -9.921146 -9.921018 -9.917868 -9.917622 -9.916448 -0.998778 -0.979936 -0.953003 -0.945695 -0.852739 -0.810147 -0.794739 -0.744392 -0.710984 -0.700674 -0.690803 -0.658844 -0.646545 -0.621501 -0.608443 -0.585337 -0.564004 -0.547544 -0.539449 -0.505319 -0.499670 -0.475041 -0.465104 -0.454333 -0.440366 -0.435650 -0.432414 -0.423651 -0.418118 -0.407785 -0.399461 -0.392612 -0.380293 -0.377908 -0.374188 -0.363432 -0.361028 -0.353874 -0.348310 -0.344537 -0.342878 -0.340747 -0.338012 -0.331755 -0.327653 -0.315693 -0.304274 -0.303450 -0.294159 -0.252114 -0.246240 -0.222553 -0.221196 -0.210039 -0.208391 -0.174933 -0.138610 -0.088372 -0.062031 -0.040327 -0.001138 0.009082 0.014250 0.064225 0.071095 0.082626 0.090808 0.095444 0.103110 0.105453 0.115874 0.128697 0.131639 0.135154 0.138913 0.142755 0.150080 0.152621 0.155942 0.165900 0.176038 0.182392 0.186832 0.190706 0.192315 0.195774 0.200894 0.202180 0.212752 0.219521 0.227675 0.230409 0.241508 0.244403 0.248717 0.256834 0.259337 0.270843 0.272673 0.282992 0.284043 0.292901 0.298643 0.301647 0.305291 0.308999 0.323216 0.329597 0.333469 0.338488 0.341285 0.345605 0.352058 0.354430 0.361993 0.365443 0.368668 0.372500 0.376565 0.381165 0.386250 0.386772 0.400810 0.403951 0.405855 0.407653 0.417523 0.431155 0.447408 0.462082 0.463575 0.477907 0.484434 0.501410 0.502893 0.503854 0.509529 0.521187 0.524152 0.542684 0.547984 0.571672 0.582157 0.587936 0.597403 0.615621 0.639156 0.646898 0.651278 0.669287 0.681798 0.685495 0.704383 0.711386 0.736749 0.752075 0.755096 0.769166 0.787598 0.807845 0.815364 0.827581 0.833336 0.840129 0.858143 0.885682 0.894056 0.905430 0.919616 0.932459 0.938042 0.952945 0.969963 0.981962 0.988672 1.002534 1.009231 1.021278 1.031083 1.051575 1.066502 1.081368 1.089211 1.108508 1.119117 1.123857 1.127379 1.133995 1.146302 1.165950 1.175094 1.199365 1.206243 1.229704 1.244819 1.268833 1.316853 1.339916 1.354918 1.431778 1.452326 1.484556 1.649494 1.712133 1.731971 1.769619 22.237843 22.434536 22.500058 22.521888 22.548568 22.557838 22.585010 22.598954 22.605093 22.634638 22.645359 22.698592 22.710583 22.725817 22.732762 22.779153 22.788901 31.506310 41.500197 41.531216 41.547815 41.564504 29.116196 29.115716 29.116775 29.117000 22.050083 15.954688 15.955486 15.954018 15.955307 15.957243 15.952056 15.954507 15.952166 15.952737 15.951825 15.951381 15.955551 15.954115 15.957744 15.953734 15.957664 15.951896 2.561268 2.446570 2.598151 2.700403 1.736769 1.612257 1.568198 1.605564 1.682423 1.765659 1.785146 1.561880 1.426756 1.723183 1.615112 1.558602 1.746217 1.534248 1.687095 1.622772 1.408126 1.560973 1.600272 1.637671 1.396267 1.167803 1.389399 1.431958 1.276892 1.118485 1.452842 1.621872 1.593593 1.428839 1.968514 1.446610 1.286400 1.335422 1.413733 1.398286 1.939919 1.521590 1.521469 1.226116 1.624217 1.904166 1.515203 2.209969 1.624230 1.599945 1.230860 1.728539 2.488368 2.447500 1.744747 1.662621 1.869908 1.771192 1.476426 1.701229 1.701505 1.998981 1.494219 1.205485 1.543846 1.772323 1.648891 1.564312 1.226125 1.508409 1.640405 1.240504 1.354884 1.774575 1.622840 1.451543 1.702481 1.131581 1.345914 1.905706 1.682175 1.430989 1.706856 1.437796 1.625163 1.601771 1.703388 1.329854 1.438087 1.445984 1.859850 1.249109 1.274110 1.951008 1.212618 2.059055 1.268229 1.594864 1.337770 2.014352 1.444878 1.857633 1.356690 1.449803 1.763577 1.707129 1.864435 2.072030 1.833647 1.468621 1.850737 1.840768 1.982218 1.799098 1.965236 1.944139 1.937019 1.587067 1.923138 1.817192 2.184013 2.346667 2.028665 1.984448 1.830498 1.852100 1.961281 1.973325 2.137563 2.569782 1.690768 2.313871 2.295266 2.448133 1.885325 2.254579 1.964389 2.184301 1.928766 2.208221 2.195310 1.852631 2.002263 2.603202 2.953647 3.019719 2.410922 2.725016 2.269072 2.936813 2.479210 2.580978 2.562239 2.516405 2.580728 2.587518 2.485177 2.545035 2.534598 2.567526 2.334866 2.677058 2.575576 2.520440 2.630289 2.696179 2.581892 2.588149 2.939775 2.843176 2.739399 2.769624 2.699372 2.823319 2.647972 2.675318 2.753822 2.681218 2.646811 2.833408 2.801025 2.784097 2.758123 2.726559 2.760219 2.867243 2.823171 2.743483 2.838990 2.646092 3.053809 3.015205 3.053672 2.817037 2.918735 2.820659 3.266191 3.014692 3.212849 2.948176 3.010779 3.548067 5.168710 5.153594 5.186151 5.145091 57.414055 57.408810 57.413076 57.389732 57.407147 57.409613 57.396767 57.411666 57.408732 57.397710 57.400811 57.395124 57.401091 57.392589 57.399601 57.384874 57.382322 80.072695 105.845458 105.844603 105.846826 105.839859 1.006399147433D+03 PT4622.100S 2017-07-23T19:30:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.366577 -0.164095 -0.232137 -0.395316 -0.058065 0.315904 0.086133 0.574317 0.020511 -0.554038 0.293755 -0.535246 -0.254492 -0.016840 0.259517 -0.765991 0.147088 -0.420818 -0.365460 -0.193626 -0.633309 -0.647733 0.329689 0.192345 0.245747 0.241192 0.290385 0.266118 0.244493 0.238386 0.232488 0.190774 0.258534 0.231649 0.192203 0.361384 0.391131 0.00000 -10.00431 -10.00102 -9.99703 -9.98520 -9.94375 -9.94325 -9.94314 -9.94044 -9.93453 -9.93409 -9.93295 -9.92783 -9.92115 -9.92102 -9.91787 -9.91762 -9.91645 -0.99878 -0.97994 -0.95300 -0.94570 -0.85274 -0.81015 -0.79474 -0.74439 -0.71098 -0.70067 -0.69080 -0.65884 -0.64654 -0.62150 -0.60844 -0.58534 -0.56400 -0.54754 -0.53945 -0.50532 -0.49967 -0.47504 -0.46510 -0.45433 -0.44037 -0.43565 -0.43241 -0.42365 -0.41812 -0.40779 -0.39946 -0.39261 -0.38029 -0.37791 -0.37419 -0.36343 -0.36103 -0.35387 -0.34831 -0.34454 -0.34288 -0.34075 -0.33801 -0.33176 -0.32765 -0.31569 -0.30427 -0.30345 -0.29416 -0.25211 -0.24624 -0.22255 -0.22120 -0.21004 -0.20839 -0.17493 -0.13861 -0.08837 -0.06203 -0.04033 -0.00114 0.00908 0.01425 0.06422 0.07110 0.08263 0.09081 0.09544 0.10311 0.10545 0.11587 0.12870 0.13164 0.13515 0.13891 0.14275 0.15008 0.15262 0.15594 0.16590 0.17604 0.18239 0.18683 0.19071 0.19231 0.19577 0.20089 0.20218 0.21275 0.21952 0.22767 0.23041 0.24151 0.24440 0.24872 0.25683 0.25934 0.27084 0.27267 0.28299 0.28404 0.29290 0.29864 0.30165 0.30529 0.30900 0.32322 0.32960 0.33347 0.33849 0.34128 0.34560 0.35206 0.35443 0.36199 0.36544 0.36867 0.37250 0.37656 0.38116 0.38625 0.38677 0.40081 0.40395 0.40586 0.40765 0.41752 0.43115 0.44741 0.46208 0.46357 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6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13235 0.85934 0.95654 0.89803 1.16947 0.98089 1.29330 0.36346 0.21310 0.50784 1.13254 0.85914 0.97658 0.86999 1.30907 1.09096 0.96045 0.39700 0.24056 0.35140 1.13249 0.85921 0.96444 0.89940 1.25909 1.09980 1.01749 0.39752 0.26808 0.39610 1.13231 0.85941 0.94879 0.89784 1.21356 1.00463 1.23497 0.39612 0.20700 0.49686 1.15937 0.83099 0.83106 0.71925 1.04666 1.05507 0.91560 0.24016 0.24490 0.05345 1.17436 0.81366 0.74955 0.50729 0.93128 0.90147 0.76736 -0.07467 -0.29389 0.23195 1.17426 0.81375 0.74259 0.50979 0.89817 0.90813 0.82391 -0.09594 -0.19186 0.24346 1.17444 0.81387 0.76109 0.39653 0.91469 0.92411 0.73268 -0.16963 -0.33003 0.21775 1.17422 0.81378 0.73930 0.50311 0.90061 0.91228 0.83099 -0.04428 -0.10906 0.26798 1.17433 0.81382 0.74758 0.62780 0.91300 0.97241 0.74132 0.13011 0.24484 0.20107 1.17434 0.81370 0.75165 0.48746 0.91114 0.92298 0.77773 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0.22776 0.51486 0.24576 0.51256 0.25835 0.51327 0.25812 0.50927 0.30161 0.51294 0.24268 0.51287 0.25677 0.50856 0.30226 0.48354 0.15479 0.43540 0.17793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.374310 -0.187689 -0.293624 -0.391488 -0.096509 0.291642 0.173752 0.564499 0.011075 -0.566283 0.336442 -0.498075 -0.293310 0.036364 0.202583 -0.695805 0.139141 -0.423677 -0.353857 -0.192327 -0.612196 -0.622277 0.331301 0.194602 0.235550 0.232433 0.291419 0.262189 0.239379 0.229088 0.228612 0.189118 0.244379 0.230356 0.189180 0.361663 0.386662 0.00000 -2.12660107e+00 -3.80935421e-01 -2.68727848e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4053 -0.9682 -0.0683 5.4917 -105.9679 -127.7152 -128.2305 21.6624 -0.2020 -1.9227 14.6699 -7.0773 -7.5926 21.6624 -0.2020 -1.9227 -52.3855 -37.9447 10.3227 -20.3656 60.3834 2.8848 -0.2793 2.6638 2.8478 3.7338 -7538.6198 -2016.4300 -325.3899 282.7069 -101.2314 292.4759 27.0810 -93.2298 48.8488 -1584.7778 -1418.8838 -429.8389 -9.1897 -28.2678 -15.9752 0 -1011.183467 8.589E-9 7.525E-5 10.9067435,-5.2618289,-5.6449146,16.1054803,-0.1501862,-1.4294918 C01 [X(C17H15N1O4)] -2.1266011 -0.3809354 -0.0268728 @ -0.000017823 -0.000071779 -0.000006316 -0.000011458 -0.000013987 -0.000109041 -0.000171884 -0.000227751 0.000052949 0.000161736 0.000193564 -0.000017128 0.000042859 0.000096424 -0.000000712 0.000036713 0.000105619 -0.000107702 0.000027423 -0.000127990 0.000033682 -0.000019885 0.000104948 0.000026403 0.000067900 -0.000067315 0.000041313 -0.000084004 -0.000069668 -0.000016393 -0.000071543 0.000093877 -0.000094460 0.000022394 -0.000179164 0.000043934 0.000089590 -0.000086371 0.000322725 -0.000185928 0.000244718 -0.000149065 -0.000004909 0.000115359 0.000017342 0.000065005 -0.000092980 -0.000030569 0.000011880 -0.000066203 0.000007675 0.000004704 -0.000047404 -0.000014110 -0.000019515 -0.000012964 -0.000000139 0.000013442 0.000023327 0.000007809 -0.000107054 -0.000030869 0.000015515 -0.000017653 -0.000082834 -0.000011018 0.000017601 -0.000012030 0.000008949 0.000019939 0.000081366 0.000001800 -0.000009074 0.000009542 -0.000048690 0.000006706 0.000027338 0.000007743 0.000004943 0.000001409 -0.000000334 -0.000007084 -0.000000086 -0.000001456 -0.000016241 -0.000009347 0.000004972 0.000013599 -0.000015776 0.000012904 0.000006965 0.000012271 -0.000018492 0.000044878 0.000031505 0.000010800 -0.000000408 0.000026994 -0.000014440 0.000016593 -0.000015536 -0.000001071 0.000016296 0.000028583 0.000018556 0.000062808 0.000040876 -0.000006883 -0.000009512 -0.000007667 0.000012949 282.1861999999998 AuxInfo=1/0/N:21,22,20,18,19,10,16,12,8,11,6,17,15,9,7,13,14,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:37OO1O1ONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s6s8;s9;s5s8;s2s6s11;s3s7s9;s1s7;s8s15;s4s9;s11;s17;s18s19;s5;s5;s10;s12;s12;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000147673 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,10,16,12,8,11,6,17,15,9,7,13,14,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:37OO1O1ONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s6s8;s9;s5s8;s2s6s11;s3s7s9;s1s7;s8s15;s4s9;s11;s17;s18s19;s5;s5;s10;s12;s12;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15752.inp" -scrdir="/scratch/" chk=000147673-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 000147673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000085 0.056843 0.015399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.793809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.1083218343 250 588 250 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:21,22,20,18,19,10,16,12,8,11,6,17,15,9,7,13,14,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:37OO1O1ONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s6s8;s9;s5s8;s2s6s11;s3s7s9;s1s7;s8s15;s4s9;s11;s17;s18s19;s5;s5;s10;s12;s12;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.116802 0.000000 2.663998 5.526059 0.000000 5.168664 6.114411 2.504783 0.000000 6.136930 5.010669 7.565694 9.431931 0.000000 3.726619 2.416554 3.718977 5.191866 4.321686 0.000000 2.438736 3.716063 2.432704 4.355762 5.187023 1.437109 0.000000 3.730287 4.217727 5.188726 7.234370 2.502920 2.453577 2.881792 0.000000 4.391247 3.690656 2.388788 2.454679 7.208110 2.907971 2.542736 5.211784 0.000000 4.219001 2.803574 4.912254 6.580979 2.939105 1.408912 2.483029 1.414163 4.316010 0.000000 5.234577 2.411621 3.699174 3.737194 6.641313 2.563832 2.947506 5.016513 1.428494 3.833216 0.000000 4.979372 5.167314 6.688126 8.758556 1.474125 3.855092 4.406663 1.525662 6.698070 2.558446 6.376790 0.000000 5.000893 1.272506 4.253556 4.982019 5.202941 1.503756 2.563859 3.802985 2.528117 2.486484 1.490246 5.041555 0.000000 2.920621 4.228497 1.298278 2.878084 6.620747 2.524013 1.478661 4.359984 1.473792 3.825678 2.538911 5.884784 2.956038 0.000000 1.391824 4.864084 2.950009 5.301127 4.922453 2.447567 1.430849 2.467029 3.875555 2.827295 4.377514 3.862005 3.845865 2.556103 0.000000 2.433535 5.048876 4.365961 6.671174 3.743808 2.808120 2.474266 1.408614 5.015261 2.427165 5.213436 2.547235 4.310530 3.847127 1.418775 0.000000 5.298445 4.880485 2.802430 1.370825 8.642256 4.347285 3.854072 6.621369 1.439395 5.755404 2.470069 8.119805 3.839445 2.510715 5.065099 6.314149 0.000000 6.619068 2.848489 4.853950 4.212682 7.644180 3.854845 4.357098 6.272817 2.465163 4.989176 1.409597 7.545268 2.503929 3.825714 5.786961 6.586403 2.842341 0.000000 6.679313 5.100195 4.224067 2.399471 9.430563 5.212376 5.019001 7.617108 2.476310 6.579100 2.838245 9.064794 4.328406 3.815115 6.328888 7.491317 1.422040 2.454492 0.000000 7.232100 4.265104 5.055112 3.685486 8.987453 5.009846 5.211464 7.462642 2.841540 6.254925 2.446143 8.808816 3.806695 4.315024 6.620969 7.599273 2.448657 1.417462 1.405383 0.000000 7.414152 6.106624 8.949912 10.821817 1.475271 5.667302 6.564255 3.798178 8.568206 4.261294 7.929760 2.459206 6.458229 8.006835 6.244961 4.983005 10.006276 8.856255 10.750213 10.232443 0.000000 6.286802 5.346709 7.666610 9.495621 1.476654 4.647884 5.415761 3.088124 7.352651 3.461428 6.834574 2.462654 5.486652 6.770110 5.156043 4.096357 8.739673 7.818484 9.524977 9.113768 2.456370 0.000000 5.312567 2.445454 5.858632 7.304734 2.634174 2.166827 3.466516 2.176184 4.921672 1.093632 4.143043 2.767147 2.661421 4.690180 3.920841 3.421555 6.339055 5.073317 6.976791 6.437710 3.803067 3.260329 0.000000 4.938929 6.160010 6.988094 9.219639 2.169183 4.611854 4.893116 2.169092 7.328336 3.448946 7.170265 1.122347 5.917196 6.351907 4.054206 2.642336 8.714308 8.405931 9.756453 9.614636 2.890484 2.731072 3.807705 0.000000 5.409184 5.442391 7.092637 9.129967 2.093434 4.268480 4.843440 2.147455 7.068747 3.007126 6.715204 1.109218 5.380223 6.290021 4.328200 3.073571 8.479507 7.844928 9.397617 9.113986 2.546526 3.390828 3.110049 1.784456 0.000000 2.659485 6.123543 5.036485 7.457844 4.063942 3.907824 3.463234 2.171433 5.996779 3.425203 6.287580 2.745308 5.410160 4.729774 2.176902 1.099749 7.234405 7.670339 8.468418 8.649040 5.130734 4.380017 4.332961 2.388579 3.219255 0.000000 7.344532 2.502825 5.813573 5.306301 7.493359 4.176255 4.970739 6.453298 3.444728 5.079993 2.157224 7.578686 2.683852 4.693997 6.370297 6.982594 3.935838 1.093661 3.452965 2.198630 8.603034 7.696296 4.925950 8.518133 7.843266 8.081791 0.000000 7.434925 6.176708 4.852893 2.601250 10.508854 6.271647 5.975938 8.651343 3.455655 7.650572 3.931766 10.115863 5.421989 4.673677 7.225172 8.448159 2.164347 3.456127 1.093756 2.189799 11.836837 10.578539 8.068376 10.778207 10.447062 9.389563 4.374717 0.000000 8.327105 4.925421 6.125053 4.561737 9.807406 5.985079 6.280514 8.425746 3.936693 7.164541 3.437036 9.721920 4.681993 5.410148 7.697629 8.638300 3.438158 2.179759 2.164621 1.095153 11.002946 9.926825 7.237920 10.567710 10.006308 9.699760 2.536254 2.520843 0.000000 8.249013 6.231495 9.607025 11.337342 2.116067 6.167849 7.196549 4.583034 9.013019 4.801560 8.242354 3.403656 6.760413 8.591586 7.026784 5.842035 10.436412 9.041001 11.071224 10.440184 1.104302 2.675463 4.150356 3.883170 3.565824 6.078114 8.672655 12.162061 11.135511 0.000000 7.585457 6.130954 9.073898 10.911199 2.122424 5.769853 6.690735 3.983027 8.647396 4.383320 7.983587 2.689712 6.515610 8.117422 6.408084 5.174873 10.079194 8.882227 10.799503 10.260077 1.104723 3.406782 3.892457 3.260338 2.301951 5.347971 8.607562 11.885362 11.014711 1.786419 0.000000 7.675702 7.101912 9.465129 11.479712 2.179548 6.419850 7.155533 4.299141 9.317920 5.026407 8.792800 2.822725 7.348994 8.624268 6.634739 5.279999 10.753603 9.792171 11.581112 11.144612 1.119612 2.813337 4.732304 2.812373 2.939753 5.196275 9.600260 12.657428 11.954546 1.796476 1.801288 0.000000 5.562419 4.760042 6.756027 8.527056 2.124696 3.900716 4.593189 2.729485 6.442405 2.932445 5.996141 2.694304 4.745420 5.870052 4.437601 3.593705 7.795248 7.012341 8.598323 8.251571 3.406900 1.103490 2.928964 3.011519 3.731787 4.036135 6.980204 9.632198 9.090635 3.663426 4.228811 3.833870 0.000000 7.266890 5.497858 8.440755 10.096101 2.118239 5.259057 6.181238 4.022383 7.881817 4.117545 7.208542 3.406580 5.851237 7.468146 6.093053 5.117491 9.245062 8.039953 9.901265 9.360307 2.679178 1.103903 3.665395 3.768858 4.202207 5.468600 7.784990 10.957082 10.086819 2.421871 3.665633 3.132248 1.784115 0.000000 6.468216 6.389890 8.126810 10.102369 2.173699 5.440046 5.999934 3.612549 8.091311 4.292249 7.711966 2.817799 6.418462 7.362139 5.503549 4.353822 9.457745 8.763945 10.331052 10.017209 2.804927 1.119706 4.259359 2.621500 3.755880 4.367437 8.710555 11.362833 10.866926 3.122346 3.826485 2.702206 1.800474 1.801095 0.000000 0.992506 6.833953 3.621918 6.119741 6.134345 4.417552 3.270336 3.867542 5.371021 4.648505 6.154642 4.884605 5.791383 3.904739 1.970089 2.462918 6.289698 7.551819 7.671815 8.209121 7.317483 6.285506 5.724940 4.633235 5.298186 2.252001 8.233097 8.422147 9.303489 8.217149 7.505700 7.437893 5.670018 7.326400 6.307842 0.000000 4.190528 6.082784 1.552658 1.044034 8.876057 4.765164 3.713237 6.578128 2.429431 6.095590 3.849083 8.097954 4.861013 2.271939 4.468387 5.872313 1.941439 4.634548 3.248037 4.390020 10.270362 8.944432 6.927890 8.471616 8.482779 6.583367 5.705582 3.610594 5.360875 10.856163 10.375801 10.856766 7.989242 9.628313 9.473860 5.120963 0.000000 C17H15NO4 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 0 282.1861999999998 AuxInfo=1/0/N:21,22,20,18,19,10,16,12,8,11,6,17,15,9,7,13,14,5,4,1,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:37OO1O1ONC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s6s8;s9;s5s8;s2s6s11;s3s7s9;s1s7;s8s15;s4s9;s11;s17;s18s19;s5;s5;s10;s12;s12;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5499032 0.1636079 0.1300485 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= 13203 NPrTT= 68403 LenC2= 11256 LenP2D= 35984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.39D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1010.82660136841 -1010.93279860645 -0.106197238037 -1011.02217307436 -0.089374467917 -1010.41530888251 0.606864191854 -1011.13701307475 -0.721704192242 -1011.18015816940 -0.043145094649 -1011.18287190852 -0.002713739123 -1011.18330441725 -0.000432508723 -1011.18332356254 -0.000019145292 -1011.18333540214 -0.000011839604 -1011.18333733605 -0.000001933908 -1011.18350429990 -0.000166963847 -1011.18350463714 -0.000000337242 -1011.18350445180 0.000000185338 -1011.18350477516 -0.000000323356 -1011.18350479299 -0.000000017831 -1011.18350479401 -0.000000001018 -1011.18350479413 -0.000000000121 -1011.18350479420 -0.000000000075 -1011.18350479419 0.000000000011 -1011.18350479 20 1.006399007994e+03 -5.774072759405e+03 2.049381924783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128573. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.44D+03 2.67D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.92D+02 3.61D+00. 111 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.12D+00 9.38D-02. 111 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.78D-04 2.03D-03. 87 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.27D-07 3.01D-05. 19 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.18D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 7.67D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 552 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.501 -20.427 240.511 12.173 3.256 100.164 699.213 -1.470 602.113 39.387 20.249 157.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3395.500S 2017-07-23T19:44:25.000+02:00 -18.81477 -18.77899 -18.76809 -18.75924 -14.00410 -10.00431 -10.00101 -9.99703 -9.98521 -9.94375 -9.94325 -9.94314 -9.94044 -9.93453 -9.93410 -9.93295 -9.92783 -9.92115 -9.92102 -9.91787 -9.91762 -9.91645 -0.99878 -0.97994 -0.95300 -0.94570 -0.85274 -0.81015 -0.79474 -0.74440 -0.71098 -0.70067 -0.69080 -0.65884 -0.64655 -0.62150 -0.60845 -0.58534 -0.56401 -0.54754 -0.53945 -0.50532 -0.49967 -0.47504 -0.46510 -0.45433 -0.44037 -0.43565 -0.43241 -0.42365 -0.41812 -0.40779 -0.39946 -0.39261 -0.38029 -0.37791 -0.37419 -0.36343 -0.36103 -0.35387 -0.34831 -0.34454 -0.34288 -0.34075 -0.33801 -0.33175 -0.32765 -0.31569 -0.30427 -0.30345 -0.29416 -0.25211 -0.24624 -0.22255 -0.22120 -0.21004 -0.20839 -0.17493 -0.13861 -0.08837 -0.06203 -0.04033 -0.00114 0.00908 0.01425 0.06422 0.07110 0.08263 0.09080 0.09544 0.10311 0.10545 0.11587 0.12870 0.13164 0.13515 0.13891 0.14275 0.15008 0.15261 0.15594 0.16589 0.17604 0.18239 0.18683 0.19071 0.19232 0.19577 0.20090 0.20218 0.21275 0.21952 0.22768 0.23041 0.24153 0.24441 0.24872 0.25682 0.25934 0.27085 0.27269 0.28299 0.28405 0.29290 0.29866 0.30164 0.30529 0.30901 0.32323 0.32959 0.33346 0.33849 0.34129 0.34561 0.35205 0.35444 0.36199 0.36544 0.36865 0.37250 0.37657 0.38116 0.38624 0.38677 0.40081 0.40396 0.40586 0.40764 0.41753 0.43115 0.44741 0.46207 0.46356 0.47790 0.48441 0.50140 0.50288 0.50385 0.50951 0.52118 0.52414 0.54268 0.54798 0.57165 0.58216 0.58793 0.59740 0.61561 0.63914 0.64689 0.65129 0.66929 0.68179 0.68549 0.70438 0.71138 0.73675 0.75209 0.75509 0.76917 0.78760 0.80784 0.81537 0.82758 0.83333 0.84011 0.85813 0.88568 0.89407 0.90543 0.91962 0.93246 0.93804 0.95295 0.96997 0.98197 0.98867 1.00253 1.00923 1.02128 1.03108 1.05161 1.06650 1.08138 1.08922 1.10851 1.11913 1.12388 1.12738 1.13400 1.14631 1.16595 1.17509 1.19939 1.20626 1.22972 1.24483 1.26885 1.31687 1.33992 1.35493 1.43178 1.45232 1.48454 1.64949 1.71213 1.73197 1.76962 22.23784 22.43453 22.50006 22.52189 22.54857 22.55784 22.58501 22.59895 22.60509 22.63464 22.64536 22.69859 22.71058 22.72582 22.73276 22.77915 22.78890 31.50631 41.50019 41.53122 41.54781 41.56451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.374328 -0.187696 -0.293598 -0.391495 -0.096467 0.291521 0.173818 0.564473 0.010823 -0.566340 0.336526 -0.497935 -0.293251 0.036348 0.202642 -0.695807 0.139273 -0.423635 -0.353850 -0.192327 -0.612285 -0.622375 0.331299 0.194581 0.235516 0.232419 0.291412 0.262184 0.239382 0.229103 0.228629 0.189128 0.244400 0.230380 0.189204 0.361664 0.386664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.012664 -0.187696 -0.293598 -0.004831 -0.096467 0.291521 0.173818 0.564473 0.010823 -0.235041 0.336526 -0.067838 -0.293251 0.036348 0.202642 -0.463388 0.139273 -0.132223 -0.091666 0.047055 0.034575 0.041609 0.00000 -2.11145497e+00 4.58021741e-01 -3.32611888e-03 3.55500847e+02 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