Gaussian 09 GINC-KIMIK2020 CBGUSER 000133320 EM64L-G09RevD.01 8-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,10,11,17,18,15,16,12,13,7,8,5,6,9,14,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,18.1/rA:42OO1NCCCCCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s3s7;s4;s6;s3;s9;s9;s1s2;s12;s13;s14;s15s16;s17;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18437.inp" -scrdir="/scratch/" chk=000133320.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 000133320 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 19 19 4 14 14 6 8 11 5 7 9 6 20 21 10 22 8 23 24 25 26 12 13 27 28 29 30 31 32 15 33 16 34 17 18 35 18 36 19 37 38 39 40 41 42 1.4382 1.3686 1.2234 1.4762 1.469 1.4623 1.5467 1.5437 1.5289 1.5445 1.0987 1.093 1.5332 1.0988 1.5349 1.0973 1.0976 1.0974 1.0979 1.394 1.3941 1.0949 1.0954 1.0958 1.0946 1.0964 1.0941 1.395 1.0863 1.3948 1.0841 1.5106 1.3948 1.0861 1.3949 1.0861 1.5187 1.0951 1.0951 1.086 1.095 1.0944 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 6 6 8 1 1 1 5 5 7 4 4 4 6 6 20 3 3 3 5 5 10 4 4 4 8 8 23 3 3 3 7 7 25 4 4 12 6 6 6 27 27 28 3 3 3 30 30 31 9 9 15 9 9 16 1 1 2 12 12 18 13 13 18 14 14 14 19 19 37 15 15 16 17 17 17 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 14 8 11 11 5 7 9 7 9 9 6 20 21 20 21 21 5 10 22 10 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 2 17 17 18 35 35 18 36 36 19 37 38 37 38 38 16 39 39 40 41 42 41 42 42 115.7104 110.5417 114.7434 111.4697 106.7764 107.5267 107.4374 108.7596 115.3532 110.6423 112.4055 109.2537 114.1964 107.6743 107.815 105.0611 112.7804 113.0353 106.7655 110.4422 108.0611 105.2836 112.3577 110.6534 110.152 106.965 109.8337 106.6779 114.1122 110.2128 108.4393 109.4758 109.189 105.0042 119.9398 119.9435 120.1167 112.1774 110.9805 110.2675 108.4843 107.3662 107.3773 111.1204 110.3241 113.4265 105.4745 108.3736 107.7564 119.9442 121.2425 118.8105 119.9415 123.028 117.03 125.6994 109.0859 125.2147 119.994 120.0199 119.986 120.0001 120.0439 119.956 112.1094 108.3893 108.4166 109.3977 109.3163 109.1627 120.0035 119.9991 119.9974 111.0386 110.3938 111.0348 108.2322 107.7884 108.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 14 4 4 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 7 7 4 4 4 20 20 20 21 21 21 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 13 13 4 4 12 12 9 9 33 33 9 9 34 34 1 1 1 2 2 2 12 12 35 35 13 13 36 36 14 14 14 37 37 37 38 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 14 14 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 7 9 2 17 5 10 22 5 10 22 7 25 26 7 25 26 30 31 32 30 31 32 6 20 21 6 20 21 6 20 21 8 23 24 8 23 24 8 23 24 12 13 12 13 12 13 3 10 22 3 10 22 3 10 22 27 28 29 27 28 29 27 28 29 3 25 26 3 25 26 3 25 26 15 33 15 33 16 34 16 34 18 35 18 35 18 36 18 36 19 37 38 19 37 38 16 39 16 39 15 39 15 39 40 41 42 40 41 42 40 41 42 -64.2945 179.125 60.0013 -0.0026 179.972 55.4337 -178.3951 -63.102 -71.6561 54.5151 169.8082 -55.2435 -178.8883 66.6825 73.6355 -50.0093 -164.4385 -63.2878 -179.9087 59.0993 170.0978 53.4769 -67.5151 -64.346 176.1912 58.8877 51.4123 -68.0505 174.646 176.3667 56.904 -60.3996 64.8038 -54.6823 -172.3945 -50.4694 -169.9555 72.3324 -178.1452 62.3687 -55.3435 57.1 -122.8734 176.0219 -3.9515 -60.006 120.0206 -55.4498 176.9997 62.3266 64.9292 -62.6212 -177.2943 177.8126 50.2622 -64.4109 -71.0238 50.51 169.3643 56.3862 177.92 -63.2257 172.8001 -65.6661 53.1882 54.2604 178.3019 -67.2523 175.8755 -60.0831 54.3628 -68.7204 55.321 169.7669 -179.9751 -0.5875 -0.0017 179.3859 179.9822 0.24 0.0088 -179.7333 -0.004 179.8429 -179.4065 0.4405 -0.0102 -179.9265 179.7471 -0.1692 179.2242 -59.923 58.455 -0.801 120.0517 -121.5703 0.0027 179.9507 -179.8443 0.1037 0.0044 -179.9436 179.9208 -0.0271 60.0445 -179.9138 -59.8634 -60.2237 59.818 179.8684 -179.708 -59.6663 60.3841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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 42 42 42 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= 64729 LenC2= 11874 LenP2D= 38288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00320 0.00375 0.00440 0.00509 0.00615 0.00822 0.00875 0.01069 0.01546 0.01920 0.02117 0.02155 0.02156 0.02157 0.02158 0.02158 0.02163 0.02188 0.02236 0.02599 0.02929 0.03318 0.03699 0.03813 0.04345 0.04644 0.04761 0.05010 0.05033 0.05397 0.05419 0.05638 0.05648 0.05686 0.05902 0.06430 0.06814 0.07512 0.07571 0.07749 0.08083 0.08342 0.08849 0.09561 0.09596 0.10033 0.10694 0.12991 0.13228 0.14002 0.15530 0.15705 0.15850 0.15980 0.15995 0.15999 0.16000 0.16000 0.16001 0.16004 0.16008 0.16046 0.16082 0.16204 0.16254 0.17924 0.18603 0.19176 0.20389 0.21999 0.22008 0.22717 0.23623 0.25310 0.25696 0.26523 0.26903 0.27228 0.28848 0.29168 0.29828 0.30275 0.30741 0.31141 0.32934 0.33826 0.33867 0.33935 0.33945 0.34004 0.34076 0.34091 0.34145 0.34203 0.34215 0.34233 0.34251 0.34275 0.34287 0.34326 0.34491 0.34614 0.34875 0.34896 0.35264 0.35269 0.35276 0.35509 0.35723 0.36517 0.40068 0.42288 0.42865 0.46216 0.46450 0.46794 0.48053 0.53112 0.91312 RFO step: Lambda=-4.25215092D-06. 1 2 0.00047460 0.00000023 0.00000249 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.89815 2.64196 2.36407 2.82797 2.80551 2.79341 2.92457 2.93103 2.90160 2.94749 2.09430 2.08455 2.90680 2.09674 2.94002 2.08870 2.09159 2.08982 2.08969 2.68430 2.67542 2.08976 2.08735 2.08779 2.08447 2.08819 2.11467 2.66459 2.07172 2.67111 2.06734 2.88158 2.67370 2.07122 2.66874 2.07102 2.90682 2.09284 2.09220 2.07074 2.08533 2.08726 2.08494 2.09923 1.91421 2.02342 1.98034 1.91754 1.78059 1.88641 1.91279 2.01310 1.93886 1.95739 1.88441 1.92019 1.88991 1.92914 1.88038 1.96032 1.96087 1.83616 1.94065 1.88022 1.87886 1.94937 1.91075 1.88042 1.92257 1.92745 1.87118 1.98500 1.89885 1.88710 1.91437 1.89541 1.88023 2.07550 2.13959 2.06749 1.95823 1.92312 1.92015 1.89292 1.87613 1.89147 1.91975 1.89336 2.01591 1.87508 1.87918 1.87547 2.11090 2.08349 2.08865 2.10720 2.09852 2.07729 2.17555 1.90944 2.19820 2.09681 2.09187 2.09450 2.10075 2.08813 2.09427 1.97060 1.88315 1.87975 1.94147 1.94165 1.84114 2.08318 2.09978 2.10020 1.93969 1.92509 1.93704 1.89393 1.87173 1.89468 -1.10636 -3.13444 1.10387 0.06093 -3.08132 0.99366 -3.08610 -1.04690 -1.27702 0.92641 2.96561 -0.99302 -3.13227 1.11352 1.30065 -0.83860 -2.87600 -1.07763 -3.12390 1.05344 2.96697 0.92070 -1.18515 -1.04096 -3.12168 1.11380 0.90205 -1.17867 3.05681 3.10536 1.02464 -1.02306 1.14839 -0.98575 -3.01511 -0.88315 -3.01729 1.23654 -3.12808 1.02097 -1.00839 0.84872 -2.33113 3.00213 -0.17772 -1.09111 2.01222 -0.97932 3.08955 1.03472 1.09817 -1.11615 3.11220 -3.12905 0.93983 -1.11501 -1.24731 0.86370 2.94815 0.96670 3.07772 -1.12102 3.02236 -1.14981 0.93464 0.95977 3.09046 -1.14209 3.08711 -1.06539 0.98524 -1.13247 0.99822 3.04886 3.10534 -0.05412 0.00041 3.12414 -3.09797 0.06438 0.00553 -3.11530 -0.00737 3.13368 -3.13104 0.01001 -0.00455 -3.13649 3.11653 -0.01541 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0.00064 0.00072 0.00073 0.00064 0.00072 0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00036 0.00034 0.00036 0.00046 0.00044 0.00046 0.00037 0.00036 0.00037 2.89819 2.64187 2.36405 2.82791 2.80548 2.79339 2.92456 2.93098 2.90156 2.94747 2.09429 2.08452 2.90678 2.09672 2.94000 2.08867 2.09158 2.08979 2.08967 2.68426 2.67539 2.08974 2.08733 2.08777 2.08445 2.08817 2.11463 2.66458 2.07170 2.67107 2.06733 2.88156 2.67367 2.07120 2.66872 2.07100 2.90679 2.09281 2.09219 2.07072 2.08531 2.08723 2.08493 2.09914 1.91423 2.02342 1.98030 1.91752 1.78064 1.88635 1.91276 2.01309 1.93892 1.95738 1.88446 1.92022 1.88993 1.92907 1.88036 1.96032 1.96090 1.83621 1.94062 1.88020 1.87883 1.94936 1.91078 1.88045 1.92254 1.92742 1.87118 1.98500 1.89886 1.88709 1.91438 1.89542 1.88021 2.07550 2.13957 2.06751 1.95821 1.92313 1.92016 1.89292 1.87613 1.89146 1.91976 1.89338 2.01587 1.87506 1.87919 1.87547 2.11089 2.08354 2.08862 2.10719 2.09853 2.07728 2.17556 1.90949 2.19813 2.09681 2.09187 2.09451 2.10075 2.08813 2.09427 1.97057 1.88311 1.87978 1.94144 1.94166 1.84123 2.08319 2.09979 2.10019 1.93965 1.92512 1.93701 1.89392 1.87177 1.89469 -1.10616 -3.13424 1.10401 0.06116 -3.08109 0.99363 -3.08616 -1.04693 -1.27701 0.92639 2.96561 -0.99298 -3.13225 1.11356 1.30067 -0.83860 -2.87598 -1.07767 -3.12395 1.05340 2.96694 0.92066 -1.18518 -1.04094 -3.12171 1.11374 0.90211 -1.17867 3.05679 3.10548 1.02471 -1.02303 1.14832 -0.98579 -3.01519 -0.88321 -3.01732 1.23647 -3.12816 1.02092 -1.00848 0.84873 -2.33086 3.00205 -0.17754 -1.09117 2.01242 -0.97934 3.08952 1.03475 1.09822 -1.11611 3.11230 -3.12904 0.93982 -1.11496 -1.24724 0.86378 2.94823 0.96677 3.07779 -1.12095 3.02237 -1.14980 0.93465 0.95978 3.09050 -1.14207 3.08714 -1.06534 0.98528 -1.13248 0.99823 3.04885 3.10550 -0.05398 0.00032 3.12403 -3.09813 0.06419 0.00563 -3.11524 -0.00735 3.13371 -3.13101 0.01004 -0.00459 -3.13652 3.11652 -0.01541 3.11276 -1.01771 0.96215 -0.02950 2.12322 -2.18011 0.00837 -3.13991 -3.13268 0.00222 -0.00247 -3.13737 3.12943 -0.00547 1.03875 3.14005 -1.04259 -1.08130 1.02000 3.12054 -3.12855 -1.02724 1.07330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000044 0.003376 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.351290e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 19 19 4 14 14 6 8 11 5 7 9 6 20 21 10 22 8 23 24 25 26 12 13 27 28 29 30 31 32 15 33 16 34 17 18 35 18 36 19 37 38 39 40 41 42 1.5336 1.3981 1.251 1.4965 1.4846 1.4782 1.5476 1.551 1.5355 1.5597 1.1083 1.1031 1.5382 1.1095 1.5558 1.1053 1.1068 1.1059 1.1058 1.4205 1.4158 1.1059 1.1046 1.1048 1.1031 1.105 1.119 1.41 1.0963 1.4135 1.094 1.5249 1.4149 1.096 1.4122 1.0959 1.5382 1.1075 1.1071 1.0958 1.1035 1.1045 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 6 6 8 1 1 1 5 5 7 4 4 4 6 6 20 3 3 3 5 5 10 4 4 4 8 8 23 3 3 3 7 7 25 4 4 12 6 6 6 27 27 28 3 3 3 30 30 31 9 9 15 9 9 16 1 1 2 12 12 18 13 13 18 14 14 14 19 19 37 15 15 16 17 17 17 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 14 8 11 11 5 7 9 7 9 9 6 20 21 20 21 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 14 14 14 4 4 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 7 7 4 4 4 20 20 20 21 21 21 3 3 3 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 13 13 4 4 12 12 9 9 33 33 9 9 34 34 1 1 1 2 2 2 12 12 35 35 13 13 36 36 14 14 14 37 37 37 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 4 4 14 14 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 7 9 2 17 5 10 22 5 10 22 7 25 26 7 25 26 30 31 32 30 31 32 6 20 21 6 20 21 6 20 21 8 23 24 8 23 24 8 23 24 12 13 12 13 12 13 3 10 22 3 10 22 3 10 22 27 28 29 27 28 29 27 28 29 3 25 26 3 25 26 3 25 26 15 33 15 33 16 34 16 34 18 35 18 35 18 36 18 36 19 37 38 19 37 38 16 39 16 39 15 39 15 39 40 41 42 40 41 42 40 41 -63.3896 -179.5905 63.2473 3.4908 -176.5468 56.9324 -176.8207 -59.9829 -73.1676 53.0792 169.9171 -56.8957 -179.4658 63.8 74.5217 -48.0485 -164.7826 -61.7434 -178.9864 60.3576 169.995 52.752 -67.904 -59.6426 -178.859 63.816 51.6836 -67.5328 175.1422 177.9242 58.7077 -58.6172 65.7976 -56.4792 -172.7528 -50.601 -172.8778 70.8485 -179.2258 58.4974 -57.7762 48.6284 -133.5638 172.0095 -10.1826 -62.5161 115.2918 -56.111 177.0183 59.2849 62.9203 -63.9505 178.3162 -179.2812 53.848 -63.8854 -71.4658 49.4866 168.9168 55.3878 176.3401 -64.2297 173.1686 -65.8791 53.5511 54.9911 177.0705 -65.4369 176.8783 -61.0423 56.4503 -64.8855 57.194 174.6865 177.9229 -3.101 0.0237 178.9998 -177.5008 3.6888 0.3167 -178.4938 -0.4225 179.5464 -179.3956 0.5733 -0.2605 -179.7075 178.5643 -0.8828 178.3063 -58.3468 55.0855 -1.7319 121.615 -124.9527 0.4777 -179.9031 -179.4911 0.1281 -0.1402 -179.7593 179.3049 -0.3142 59.4953 179.8921 -59.7562 -61.9806 58.4163 178.7679 -179.2738 -58.877 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,10,11,17,18,15,16,12,13,7,8,5,6,9,14,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,18.1/rA:42OO1NCCCCCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s3s7;s4;s6;s3;s9;s9;s1s2;s12;s13;s14;s15s16;s17;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307284 0.000000 3.541095 5.022681 0.000000 1.438151 2.723177 3.001705 0.000000 2.396801 2.852294 2.516039 1.546702 0.000000 2.955938 3.871451 1.476233 2.568831 1.544510 0.000000 2.405932 4.235054 2.521112 1.543716 2.512187 2.915236 0.000000 2.965674 4.943167 1.468986 2.557641 2.898960 2.420545 1.534884 0.000000 2.392378 2.777247 4.416393 1.528865 2.599006 3.958529 2.526764 3.902824 0.000000 4.315404 4.646654 2.510256 3.916418 2.527937 1.533229 4.361644 3.805254 5.126762 0.000000 4.667391 5.935252 1.462321 3.756853 3.133304 2.474820 3.108659 2.422554 4.901615 2.967448 0.000000 2.931411 3.555833 5.368876 2.531398 3.887880 5.099028 3.076948 4.526502 1.393990 6.390261 5.908297 0.000000 3.491951 3.010693 5.074612 2.531528 2.894625 4.428367 3.599902 4.888836 1.394087 5.263862 5.308706 2.415964 0.000000 1.368578 1.223353 4.543302 2.376763 2.876007 3.581856 3.681191 4.237028 2.837198 4.629284 5.655713 3.395431 3.573114 0.000000 4.236381 4.351187 6.664951 3.815853 5.011621 6.347999 4.374912 5.868555 2.414641 7.539411 7.069283 1.394981 2.789807 4.442622 0.000000 4.641835 3.918276 6.430087 3.815790 4.286969 5.822839 4.757094 6.152182 2.414558 6.611599 6.576195 2.789721 1.394827 4.579812 2.416024 0.000000 2.346717 2.431039 5.436790 3.687699 4.217032 4.558677 4.731121 5.031596 4.198893 5.551946 6.720855 4.438754 5.023828 1.510641 5.421919 5.910446 0.000000 4.941954 4.504083 7.119045 4.316955 5.171715 6.651957 5.071500 6.566491 2.788090 7.634148 7.358160 2.415977 2.415977 4.945617 1.394833 1.394902 6.083749 0.000000 3.700166 2.817358 6.701538 4.887048 5.201877 5.632018 6.104536 6.456147 5.156902 6.363590 7.940633 5.403870 5.697483 2.513049 6.139189 6.399179 1.518689 6.600227 0.000000 3.350145 3.640016 2.782416 2.172595 1.098702 2.150132 2.804505 3.305588 2.827017 2.757175 2.845201 4.168418 2.757042 3.853108 5.136367 4.075064 5.260698 5.098679 6.191145 0.000000 2.697859 2.226668 3.430915 2.229993 1.093040 2.147847 3.498351 3.899200 2.925948 2.657982 4.070524 4.231818 2.914288 2.618850 5.215529 4.217265 3.953896 5.209548 4.654920 1.739541 0.000000 2.618056 3.646731 2.079008 2.805814 2.155233 1.098751 3.264728 2.649409 4.250507 2.108596 3.377278 5.243016 4.892485 3.123513 6.542935 6.265415 3.794480 6.977956 4.884322 3.048688 2.482252 0.000000 2.625756 4.637109 3.425523 2.186764 3.472216 3.878674 1.097261 2.131358 2.799650 5.374566 4.062720 2.819121 4.065227 3.929736 4.093516 5.033302 4.768753 5.044741 6.193465 3.834946 4.359086 4.025156 0.000000 3.359957 4.867181 2.854112 2.180625 2.853658 3.391185 1.097559 2.168793 2.736351 4.646234 2.891377 3.330137 3.519831 4.524288 4.427782 4.571963 5.705127 4.950845 7.010637 2.706737 3.873955 4.006077 1.760644 0.000000 3.948973 5.998913 2.115678 3.500201 3.903463 3.378844 2.164082 1.097376 4.686442 4.619308 2.606060 5.146145 5.683201 5.266691 6.431627 6.868724 5.990050 7.191162 7.452240 4.135495 4.942260 3.649085 2.453828 2.467392 0.000000 2.691480 4.830152 2.093702 2.851961 3.319274 2.702712 2.160798 1.097909 4.248724 4.105890 3.346195 4.731236 5.362926 3.918158 6.119992 6.620331 4.404731 6.940836 5.868578 3.993837 4.149445 2.460788 2.412220 3.064747 1.741686 0.000000 4.933121 5.129044 2.889513 4.238890 2.770909 2.194770 4.615889 4.225690 5.263820 1.094916 2.796627 6.591522 5.181411 5.279543 7.639124 6.461625 6.368746 7.583338 7.156322 2.550185 2.944892 3.046988 5.694953 4.644458 4.935502 4.756000 0.000000 4.997923 5.543496 2.718444 4.738063 3.489261 2.180258 4.963903 4.091628 6.060332 1.095443 3.179254 7.260281 6.305055 5.381883 8.471140 7.668090 6.112256 8.648848 6.949058 3.746692 3.691470 2.486506 5.924687 5.287075 4.758945 4.286023 1.777463 0.000000 4.416892 4.250790 3.442369 4.213957 2.797229 2.171558 4.974852 4.582463 5.293776 1.095831 4.019393 6.573205 5.310222 4.396861 7.654675 6.601781 5.240134 7.666874 5.815180 3.169083 2.477916 2.392748 5.941539 5.347287 5.498304 4.732760 1.765203 1.765752 0.000000 5.410427 6.421303 2.118955 4.555143 3.619001 2.780833 4.125208 3.375579 5.696824 2.667344 1.094573 6.810634 5.932379 6.247599 7.942754 7.203654 7.294931 8.114167 8.409075 3.262603 4.371027 3.695235 5.115472 3.921305 3.586221 4.168072 2.296835 2.684196 3.740109 0.000000 5.314400 6.824592 2.110532 4.446357 4.092530 3.415885 3.455661 2.630816 5.551127 3.974370 1.096440 6.389607 6.072393 6.433291 7.545096 7.278203 7.418769 7.937224 8.726163 3.820034 5.087305 4.179344 4.218714 3.147458 2.334203 3.556632 3.831914 4.009111 5.046987 1.743756 0.000000 4.606371 5.669824 2.146534 3.436877 2.867652 2.783715 2.894534 2.784963 4.304381 3.326481 1.094101 5.345541 4.539844 5.548761 6.381651 5.723483 6.780448 6.543388 7.953294 2.260010 3.810267 3.799295 3.887428 2.370013 3.044747 3.815676 2.933016 3.824096 4.259656 1.774860 1.769444 0.000000 2.802004 3.981652 5.330689 2.749166 4.269001 5.230831 2.949035 4.259756 2.166598 6.648754 6.013469 1.086324 3.408220 3.481903 2.141649 3.875845 4.245483 3.392248 5.370839 4.697954 4.724370 5.227994 2.344452 3.411001 4.781238 4.293790 6.972393 7.407845 6.894318 6.984549 6.373179 5.604920 0.000000 3.809874 3.096221 4.818777 2.779400 2.519684 4.025233 3.891655 4.954163 2.183189 4.582767 4.938522 3.417352 1.084118 3.812978 3.872870 2.120207 5.309812 3.377436 5.909413 2.171449 2.373730 4.614497 4.588006 3.756977 5.794940 5.494264 4.375653 5.660528 4.577184 5.388585 5.816406 4.165719 4.333549 0.000000 4.938854 5.193464 7.477199 4.684601 5.986888 7.249990 5.075834 6.539279 3.399117 8.508567 7.917283 2.154419 3.875886 5.162286 1.086082 3.400140 5.933793 2.153925 6.626564 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7.913411 7.051493 9.415108 9.539515 9.150544 5.849386 7.597519 7.303165 8.770719 2.532391 2.535272 8.658537 1.792149 0.000000 4.092111 2.865261 7.365329 5.258814 5.792324 6.358246 6.436314 6.938136 5.272504 7.209162 8.617106 5.188640 5.945290 2.821628 5.791095 6.484228 2.190648 6.420512 1.103304 6.750191 5.237508 5.646366 6.370466 7.315706 7.904125 6.317834 7.963017 7.846055 6.707475 9.139989 9.338367 8.633062 5.019357 6.340515 6.083845 7.219853 3.114952 2.561432 7.119932 1.776736 1.792465 0.000000 0.4295865 0.3081680 0.2248357 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= 232 232 232 233 233 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 64729 LenC2= 11799 LenP2D= 37843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.150439639264 -827.194892364642 -0.044452725379 -827.424306775600 -0.229414410958 -826.572281875937 0.852024899663 -827.496320043616 -0.924038167679 -827.578567459662 -0.082247416047 -827.580513877580 -0.001946417918 -827.580625576494 -0.000111698914 -827.580650611209 -0.000025034715 -827.580716200056 -0.000065588848 -827.580715747855 0.000000452201 -827.580716735244 -0.000000987389 -827.580716885448 -0.000000150204 -827.580716952550 -0.000000067102 -827.580716957247 -0.000000004698 -827.580716957311 -0.000000000064 -827.580716957336 -0.000000000025 -827.580716957 17 8.245241631253e+02 -5.019361487355e+03 1.821411942547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58464427e-02 2.16276435e-01 3.55198628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006772517 -0.016193658 0.026004833 -0.015779628 0.005243816 -0.035608212 0.010770388 0.001616714 0.004563638 0.004660316 0.031166025 -0.017255220 0.006639264 0.011470459 -0.005831768 0.001684321 -0.005318801 -0.004348957 -0.000595169 -0.003691870 0.006257614 0.002758768 -0.008018564 0.005267003 0.022153821 0.000767037 -0.006723626 0.000434956 0.000975385 0.000837224 0.009116241 0.001038203 -0.001397504 -0.002833837 -0.001197082 0.010043026 -0.004764638 0.007588936 -0.009759446 0.004459017 -0.031102727 0.028371721 -0.006427640 -0.000458492 0.007806803 -0.002583877 0.003763440 -0.007507429 -0.003177074 -0.002899954 -0.003597067 -0.013039939 0.004551783 -0.002403726 -0.003105184 -0.004625738 -0.003799464 0.000031393 0.006951623 -0.000444906 -0.007235830 -0.003272257 0.000154528 -0.001127955 -0.005359987 0.006862349 -0.006928339 -0.000247529 0.003358793 -0.002943366 0.003319219 -0.004813474 0.003914788 0.005520701 0.001102216 -0.001483515 -0.007102293 0.000484107 0.000365729 0.005802545 -0.003978701 0.005599444 -0.000341347 0.002646906 -0.003367151 -0.004166791 -0.003129755 0.002527448 -0.001766257 -0.005617062 0.000646102 0.001272643 0.006372393 -0.009283075 0.010215855 -0.006116978 0.003968738 -0.002636995 0.005222783 0.006511553 -0.003247642 -0.001588657 -0.004432471 0.000150783 0.005151178 -0.001904879 0.001703984 -0.006138833 0.006387845 0.000463122 0.006435391 0.001758224 0.001903254 0.008550523 -0.006589986 0.002146490 -0.000976470 0.001385768 -0.000908272 -0.005439318 -0.000028408 -0.006034223 0.003117304 -0.004914681 0.000958462 -0.002133765 0.035608212 0.008391018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.594205235321 -827.599861942326 -0.005656707006 -827.599836693672 0.000025248655 -827.599871109660 -0.000034415988 -827.599872472945 -0.000001363285 -827.600074002526 -0.000201529581 -827.600074389825 -0.000000387299 -827.600074339364 0.000000050461 -827.600074592039 -0.000000252675 -827.600074629830 -0.000000037791 -827.600074631328 -0.000000001498 -827.600074631462 -0.000000000134 -827.600074631477 -0.000000000015 -827.600074631 13 8.233446072539e+02 -4.956047476390e+03 1.790535143588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 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 -18.794227 -18.753233 -13.980776 -10.020976 -9.973272 -9.923591 -9.915250 -9.912907 -9.911180 -9.906543 -9.905799 -9.905424 -9.905116 -9.903845 -9.903605 -9.896226 -9.891057 -9.885314 -9.880371 -0.994387 -0.921931 -0.835700 -0.779380 -0.736169 -0.702898 -0.698700 -0.673713 -0.672045 -0.634208 -0.614876 -0.597851 -0.567626 -0.551389 -0.538047 -0.526990 -0.503609 -0.471248 -0.457004 -0.439583 -0.428474 -0.424944 -0.418171 -0.406452 -0.400622 -0.398143 -0.385624 -0.378612 -0.376554 -0.372143 -0.362395 -0.354142 -0.352149 -0.338542 -0.334994 -0.332090 -0.327554 -0.322476 -0.319883 -0.311752 -0.308650 -0.301376 -0.299128 -0.292608 -0.290046 -0.285480 -0.272680 -0.251181 -0.227345 -0.224136 -0.211467 -0.152915 -0.044589 -0.037991 -0.035366 0.048684 0.078027 0.083863 0.087434 0.095729 0.097532 0.098180 0.108163 0.115672 0.118483 0.123811 0.129769 0.133910 0.139311 0.143838 0.147545 0.148866 0.155116 0.160609 0.164635 0.169267 0.171777 0.176051 0.180197 0.185672 0.190063 0.194336 0.196251 0.200049 0.201207 0.205066 0.215020 0.220317 0.223573 0.228796 0.230416 0.233327 0.251305 0.258482 0.262931 0.270395 0.272194 0.274356 0.279715 0.288706 0.291584 0.294902 0.308572 0.322251 0.327061 0.330656 0.343748 0.346260 0.347661 0.351415 0.364550 0.369687 0.374188 0.375789 0.379976 0.391943 0.395487 0.400716 0.404543 0.411840 0.414961 0.423692 0.434210 0.440530 0.445452 0.452367 0.464304 0.478669 0.480003 0.485786 0.492203 0.507086 0.508494 0.521839 0.565607 0.567589 0.574582 0.585534 0.606807 0.618900 0.624979 0.640972 0.651743 0.659014 0.673913 0.689885 0.724181 0.733150 0.767885 0.794773 0.807209 0.837329 0.854506 0.879477 0.882589 0.891956 0.900924 0.917906 0.924920 0.928468 0.942596 0.967513 0.976048 0.977013 0.995239 1.017690 1.045124 1.051305 1.051971 1.055941 1.072301 1.078688 1.086861 1.099187 1.104266 1.118316 1.126644 1.137617 1.144379 1.155666 1.158886 1.198152 1.210571 1.228098 1.241980 1.250521 1.278283 1.297279 1.315297 1.345089 1.366639 1.396303 1.437465 1.493006 1.539784 1.563041 1.718838 1.804424 22.342086 22.403685 22.511192 22.551448 22.563254 22.575275 22.596735 22.607873 22.641898 22.652887 22.656301 22.671812 22.691033 22.706034 22.737904 22.788331 31.546160 41.555223 41.577480 29.115132 29.116639 22.049384 15.957351 15.959478 15.959116 15.953867 15.957907 15.956450 15.957677 15.955473 15.955473 15.956073 15.954264 15.954321 15.955631 15.955178 15.957692 15.956186 2.478042 2.773144 1.684010 1.510223 1.561946 1.470249 1.406820 1.599135 1.581513 1.512842 1.408072 1.521278 1.466786 1.456676 1.484136 1.614096 1.407736 1.194662 1.361548 1.288321 1.193095 1.190961 1.123105 1.244537 1.726931 1.364569 1.211391 1.423260 1.266689 1.274243 1.295528 1.295289 1.170765 1.131412 1.333217 1.248617 1.325746 1.170020 1.134043 1.268108 1.353531 1.284220 1.309733 1.478673 1.514966 1.392599 1.748265 2.230315 1.591680 1.280013 1.969624 1.762635 1.689839 1.862383 1.579085 2.069893 1.252016 1.113047 1.210578 1.165358 1.227645 1.482128 1.431201 1.224553 1.182286 1.154699 1.233849 1.178454 1.207282 1.426544 1.216129 1.285777 1.531155 1.345185 1.231449 1.229834 1.264596 1.021757 1.192886 1.325190 1.271089 1.287690 1.211507 1.530364 1.390755 1.321968 1.378759 1.661306 1.577870 1.323233 1.491291 1.320534 1.354230 1.462661 1.418529 1.446663 1.362883 1.438919 1.540680 1.411664 1.458664 1.537127 1.578405 1.585903 1.377867 1.528918 1.576347 1.778644 1.560417 1.682883 2.083980 1.874093 2.083931 1.786623 2.208862 2.146326 1.903250 2.156618 2.130033 1.759283 1.889503 1.988657 2.146465 1.914138 2.037389 2.251401 1.835825 2.199271 2.085764 2.437455 1.871585 1.895003 2.224266 2.469410 2.115409 1.999149 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85924 0.94365 0.93847 1.22526 0.98720 1.19756 0.44428 0.19006 0.39657 1.13253 0.85914 0.97522 0.86272 1.03520 1.29441 1.04819 0.36874 0.43299 0.22950 1.15941 0.83090 0.83382 0.72557 1.13013 0.96411 0.91436 0.32455 0.08034 0.08033 1.17455 0.81362 0.74032 0.58757 0.91009 0.67644 0.89416 -0.03685 -0.02043 -0.00947 1.17424 0.81410 0.71688 0.68203 0.87368 0.92548 0.88208 0.10563 0.21181 0.16604 1.17438 0.81403 0.72731 0.57116 0.84707 0.88671 0.84593 0.04424 0.10690 0.03244 1.17428 0.81409 0.72387 0.64128 0.88173 0.90021 0.88546 0.09274 0.20750 0.17019 1.17433 0.81416 0.73035 0.64263 0.84195 0.95103 0.83736 0.11313 0.24443 0.11381 1.17439 0.81380 0.75220 0.43326 0.88134 0.80087 0.90380 -0.12974 0.14367 -0.21971 1.17423 0.81429 0.72279 0.71774 0.90860 0.91907 0.88634 0.21267 0.23384 0.18114 1.17427 0.81435 0.73139 0.70106 0.92136 0.81754 0.94154 0.21413 0.11393 0.23157 1.17437 0.81400 0.75089 0.54553 0.90895 0.79938 0.90942 0.03819 0.22626 0.20557 1.17437 0.81399 0.75090 0.57254 0.91604 0.79441 0.90597 0.09214 0.20163 0.17922 1.17468 0.81395 0.81005 0.25091 0.72201 0.85612 0.84650 0.14050 0.03159 0.06376 1.17441 0.81412 0.75349 0.53651 0.91303 0.78837 0.90468 0.08463 0.18799 0.09216 1.17441 0.81410 0.75363 0.53562 0.90132 0.79277 0.91112 0.01488 0.22555 0.12092 1.17424 0.81421 0.72542 0.64473 0.92638 0.85544 0.90163 0.18856 0.08983 0.17301 1.17442 0.81415 0.75526 0.53928 0.92122 0.79059 0.89028 0.14232 0.20552 0.00767 1.17424 0.81442 0.72508 0.68111 0.91887 0.87673 0.91320 0.21500 0.16325 0.17683 0.51255 0.28495 0.50839 0.22572 0.51729 0.25327 0.51241 0.26571 0.51259 0.25489 0.51602 0.27390 0.51424 0.24349 0.51194 0.27729 0.50876 0.25435 0.51015 0.26775 0.51482 0.24156 0.51321 0.26126 0.51213 0.30069 0.51593 0.23936 0.51873 0.23910 0.51644 0.26004 0.51626 0.26010 0.50697 0.25605 0.50715 0.25399 0.51598 0.25606 0.50906 0.26284 0.51073 0.27684 0.50902 0.26038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.314702 -0.238642 -0.043514 0.270002 -0.551976 -0.050160 -0.491353 -0.463194 0.446124 -0.770711 -0.661135 -0.372554 -0.401205 0.289942 -0.249375 -0.244319 -0.493450 -0.240686 -0.658724 0.202500 0.265890 0.229437 0.221880 0.232517 0.210084 0.242269 0.210763 0.236890 0.222102 0.243621 0.225534 0.187188 0.244705 0.242170 0.223522 0.223637 0.236975 0.238867 0.227961 0.228093 0.212430 0.230596 0.00000 3.09571209e-04 3.70739398e-01 4.76627301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 0.9423 1.2115 1.5348 -114.6806 -109.6291 -111.6599 -0.5905 -5.1379 -6.6796 -2.6908 2.3608 0.3300 -0.5905 -5.1379 -6.6796 -83.7462 -22.5180 17.1845 0.1492 28.2314 1.4957 -11.5855 14.9476 11.5401 15.1383 -3779.4083 -2538.3440 -916.1070 -84.2846 -13.3827 2.5160 17.1286 51.4300 48.8730 -1020.0100 -762.1247 -574.3037 3.3862 30.6183 -21.9003 0 -827.6000746 8.139E-9 4.473E-5 -2.0005084,1.7551644,0.245344,-0.438995,-3.8199154,-4.9661252 C01 [X(C16H23N1O2)] 0.0003096 0.3707394 0.4766273 @ -0.000012311 0.000030351 -0.000067439 0.000029472 -0.000043089 0.000018026 -0.000014491 -0.000031506 -0.000027689 -0.000008866 0.000010911 0.000052193 -0.000013754 -0.000005033 -0.000082394 0.000015039 0.000007801 0.000007211 -0.000026105 0.000004399 -0.000005126 0.000021418 0.000008544 0.000027703 -0.000016362 -0.000053373 -0.000031207 -0.000001301 -0.000013230 0.000000575 0.000013645 0.000029649 -0.000015304 0.000006352 0.000010441 0.000007717 -0.000011894 0.000001530 0.000016896 -0.000026559 0.000040794 0.000099660 0.000003378 0.000013322 -0.000002048 0.000005316 -0.000006547 0.000018513 -0.000015234 0.000189131 0.000203269 0.000008654 -0.000005037 0.000009713 0.000011087 -0.000201378 -0.000173528 -0.000005995 -0.000014176 0.000029507 0.000023886 0.000009546 0.000019660 0.000000250 0.000008576 -0.000013361 0.000011887 0.000010976 -0.000010418 0.000017609 -0.000010641 0.000010864 -0.000001465 -0.000019042 -0.000016600 0.000004355 0.000022002 -0.000008304 -0.000007852 -0.000011541 0.000002368 -0.000017260 -0.000000451 -0.000018415 0.000004093 0.000010679 0.000004596 -0.000013993 0.000001897 0.000005994 -0.000005326 -0.000009999 -0.000023684 0.000020245 -0.000022871 0.000005539 -0.000000116 0.000012774 0.000000411 -0.000002689 0.000006964 0.000010916 0.000013341 0.000005019 -0.000000123 -0.000000944 -0.000001080 0.000016261 0.000006737 -0.000014830 -0.000063367 -0.000033722 -0.000091744 -0.000110365 0.000012031 0.000000607 0.000004370 0.000061725 0.000096073 0.000095812 -0.000016761 0.000012047 -0.000038725 -0.000037520 0.000011533 0.000040318 238.17669999999987 AuxInfo=1/0/N:19,10,11,17,18,15,16,12,13,7,8,5,6,9,14,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,18.1/rA:42OO1NCCCCCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s3s7;s4;s6;s3;s9;s9;s1s2;s12;s13;s14;s15s16;s17;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000133320 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,10,11,17,18,15,16,12,13,7,8,5,6,9,14,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,18.1/rA:42OO1NCCCCCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s3s7;s4;s6;s3;s9;s9;s1s2;s12;s13;s14;s15s16;s17;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19251.inp" -scrdir="/scratch/" chk=000133320-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 000133320 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000479 0.000097 0.142776 0.026698 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.516438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.5676786840 236 548 236 71 71 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,10,11,17,18,15,16,12,13,7,8,5,6,9,14,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,18.1/rA:42OO1NCCCCCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s3s7;s4;s6;s3;s9;s9;s1s2;s12;s13;s14;s15s16;s17;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347005 0.000000 3.567893 5.086186 0.000000 1.533637 2.898529 3.018399 0.000000 2.521980 3.062960 2.538718 1.547617 0.000000 3.019981 3.917377 1.496495 2.578404 1.559744 0.000000 2.397603 4.359882 2.546316 1.551032 2.531963 2.942470 0.000000 2.922674 4.963752 1.484611 2.570973 2.921694 2.437146 1.555793 0.000000 2.484263 3.078663 4.447005 1.535460 2.605180 3.977411 2.545020 3.931717 0.000000 4.407710 4.727265 2.521161 3.937475 2.556060 1.538214 4.396384 3.822648 5.160684 0.000000 4.753463 6.133876 1.478207 3.820334 3.196870 2.521795 3.181645 2.477271 4.989764 2.993377 0.000000 2.925131 3.715231 5.417057 2.546502 3.907475 5.122947 3.116086 4.566452 1.420471 6.430351 6.033314 0.000000 3.693335 3.565037 5.146759 2.589169 2.976413 4.521785 3.626213 4.947495 1.415774 5.383379 5.413952 2.436961 0.000000 1.398064 1.251015 4.601943 2.543361 3.105509 3.680012 3.739467 4.214505 3.061625 4.775753 5.812677 3.461587 3.987949 0.000000 4.274312 4.613298 6.731101 3.854619 5.065977 6.404008 4.413130 5.916002 2.462900 7.620590 7.211838 1.410041 2.820422 4.582598 0.000000 4.835789 4.497982 6.515700 3.883632 4.388472 5.935237 4.786385 6.215187 2.459220 6.761509 6.700647 2.815228 1.413490 4.996836 2.440371 0.000000 2.386681 2.475882 5.504067 3.846639 4.488185 4.730164 4.733982 4.965442 4.390585 5.803699 6.858758 4.441998 5.423107 1.524868 5.491271 6.316896 0.000000 5.077674 4.959052 7.208676 4.385200 5.266629 6.753293 5.113493 6.632171 2.850899 7.769666 7.506104 2.448145 2.451628 5.253571 1.414862 1.412236 6.353890 0.000000 3.765603 2.886667 6.805420 5.088818 5.531354 5.835286 6.159811 6.423398 5.420776 6.669081 8.142079 5.462527 6.223804 2.552909 6.284979 6.963235 1.538224 6.997602 0.000000 3.470404 3.952626 2.797631 2.163697 1.108256 2.178447 2.806356 3.321746 2.828979 2.812008 2.902990 4.201809 2.808527 4.119916 5.202339 4.157197 5.546253 5.190097 6.571892 0.000000 2.796488 2.401916 3.488341 2.186494 1.103098 2.203747 3.493906 3.922242 2.858489 2.763937 4.174719 4.160259 2.962252 2.849290 5.187789 4.288750 4.281321 5.247507 5.055501 1.786047 0.000000 2.617086 3.552035 2.083633 2.789268 2.172065 1.109545 3.248066 2.614400 4.240956 2.152248 3.411809 5.211310 4.984332 3.110130 6.547814 6.371174 3.898067 7.050814 4.994202 3.080413 2.538086 0.000000 2.573416 4.700628 3.487366 2.184178 3.489048 3.926598 1.105293 2.197090 2.772929 5.427159 4.158722 2.797639 4.031807 3.917537 4.052721 4.985040 4.678878 5.000786 6.144758 3.826255 4.333274 4.030147 0.000000 3.372308 5.056033 2.859451 2.162615 2.832601 3.391360 1.106821 2.201811 2.740499 4.651354 2.947132 3.400531 3.488693 4.628330 4.491441 4.555848 5.747137 4.982144 7.120626 2.655794 3.837983 3.977598 1.780639 0.000000 3.904662 6.036309 2.117787 3.523707 3.929325 3.395586 2.191485 1.105883 4.730045 4.631392 2.634256 5.213570 5.735285 5.239674 6.497496 6.922787 5.883138 7.258526 7.378548 4.148944 4.972502 3.620111 2.539069 2.519477 0.000000 2.574121 4.702263 2.109079 2.842309 3.311123 2.687524 2.177325 1.105816 4.249833 4.090879 3.396488 4.730250 5.407424 3.765532 6.129435 6.667670 4.220031 6.980615 5.693698 3.988882 4.128334 2.380864 2.492807 3.099275 1.786223 0.000000 5.046536 5.304181 2.905011 4.263538 2.796651 2.207796 4.658950 4.257709 5.304400 1.105855 2.825082 6.653350 5.289997 5.483218 7.741832 6.606713 6.656097 7.727750 7.524809 2.602971 3.049458 3.093756 5.750401 4.652985 4.961191 4.759994 0.000000 5.058799 5.569780 2.705265 4.751697 3.516417 2.181470 4.980638 4.083359 6.089057 1.104577 3.163513 7.290499 6.421093 5.473611 8.541062 7.813324 6.306125 8.776442 7.185431 3.794443 3.802261 2.526943 5.967944 5.278890 4.738237 4.254071 1.793434 0.000000 4.529824 4.310387 3.462747 4.243472 2.833941 2.179476 5.016675 4.603996 5.333105 1.104809 4.059926 6.607560 5.455416 4.564102 7.737598 6.782115 5.560174 7.820140 6.194148 3.240144 2.594065 2.442642 5.995178 5.359603 5.517336 4.712058 1.782715 1.791650 0.000000 5.489920 6.596632 2.125283 4.605612 3.668286 2.804276 4.193084 3.419777 5.777437 2.667958 1.103055 6.927308 6.045708 6.396404 8.087619 7.345108 7.446257 8.275226 8.626411 3.326500 4.475126 3.716094 5.207800 3.978397 3.616062 4.197561 2.310502 2.639985 3.752082 0.000000 5.353773 6.990939 2.107555 4.500132 4.150222 3.448927 3.516511 2.660823 5.639846 3.997527 1.105025 6.517384 6.172776 6.533892 7.687936 7.396136 7.464317 8.080878 8.831716 3.880275 5.180811 4.183864 4.308348 3.222048 2.337677 3.588683 3.873784 3.983606 5.082018 1.779941 0.000000 4.783426 6.015999 2.204942 3.563295 2.988458 2.884828 3.019651 2.889362 4.450485 3.395129 1.119037 5.537617 4.675308 5.832014 6.584390 5.874752 7.037077 6.733311 8.293828 2.357489 3.961508 3.894564 4.015782 2.455200 3.109034 3.919113 2.982716 3.851323 4.350471 1.793953 1.793100 0.000000 2.657768 3.940755 5.348765 2.729216 4.246447 5.203776 2.986636 4.277179 2.178852 6.632059 6.123541 1.096307 3.431023 3.341926 2.172681 3.911463 4.011814 3.439150 5.172269 4.705396 4.601644 5.122172 2.354170 3.515281 4.847201 4.256479 6.990200 7.377302 6.859755 7.076519 6.492028 5.794208 0.000000 4.027299 3.689752 4.870830 2.816249 2.592290 4.112524 3.896452 4.994341 2.182000 4.703605 5.007917 3.435279 1.093991 4.268426 3.914069 2.166810 5.780485 3.434524 6.530176 2.200575 2.459964 4.720186 4.548162 3.683771 5.821677 5.526516 4.474589 5.779536 4.737675 5.470795 5.882042 4.249863 4.344462 0.000000 4.929140 5.369743 7.540963 4.720507 6.037289 7.296490 5.118487 6.582866 3.452396 8.579731 8.068604 2.174448 3.916429 5.214731 1.096041 3.435578 5.884666 2.180407 6.630752 6.228278 6.181282 7.354983 4.555653 5.250622 7.077744 6.710612 8.752455 9.460284 8.705913 8.993976 8.458166 7.483093 2.498375 5.010037 0.000000 5.778435 5.190463 7.196074 4.762083 5.003693 6.552154 5.684544 7.056587 3.447273 7.183449 7.241928 3.911127 2.175150 5.851272 3.435799 1.095938 7.208292 2.177814 7.741384 4.623143 4.798594 7.072316 5.979833 5.349224 7.762789 7.568958 6.899284 8.264010 7.146637 7.777766 7.982109 6.345381 5.007339 2.486249 4.344735 0.000000 2.611169 3.164383 5.108835 4.094436 4.580058 4.446947 4.755402 4.632240 4.959455 5.479659 6.546205 5.131111 6.048976 2.142347 6.308841 7.080889 1.107483 7.201118 2.197009 5.674559 4.502451 3.464848 4.765204 5.824179 5.498328 3.737102 6.433413 5.802416 5.306040 7.080490 7.088642 6.896867 4.613913 6.299857 6.724904 7.975052 0.000000 2.582502 3.178181 5.877909 4.036576 4.996995 5.325707 4.703989 5.072601 4.408291 6.558700 7.198493 4.117828 5.576537 2.139549 5.100948 6.342593 1.107145 6.146660 2.196884 5.989953 4.945618 4.562789 4.391133 5.722007 5.868093 4.320060 7.363507 7.060952 6.440456 7.909336 7.688692 7.332549 3.480828 6.113974 5.313918 7.315127 1.762728 0.000000 6.135485 5.891969 8.286461 5.480890 6.333325 7.834403 6.167660 7.699510 3.946685 8.812025 8.529819 3.442266 3.445581 6.238877 2.183442 2.181333 7.266209 1.095787 7.797742 6.207813 6.268657 8.138172 5.999901 5.984050 8.286972 8.052775 8.727824 9.833582 8.834084 9.289701 9.083444 7.712383 4.345010 4.338116 2.515987 2.513490 8.164111 7.011091 0.000000 4.110297 2.844616 6.762428 5.302233 5.431054 5.635165 6.474359 6.621448 5.742427 6.232838 8.075082 6.029255 6.389983 2.822026 6.884853 7.209248 2.192718 7.440434 1.103512 6.466593 4.813555 4.794984 6.636840 7.395988 7.633046 5.933306 7.101568 6.724746 5.614235 8.426006 8.847014 8.261841 5.868555 6.516739 7.356435 7.887848 2.567049 3.116328 8.262693 0.000000 4.564672 3.977310 7.527133 5.986867 6.493230 6.658701 6.914159 7.067401 6.366618 7.503177 8.920450 6.277226 7.250508 3.504456 7.080499 7.962757 2.182881 7.892676 1.104529 7.557170 6.084875 5.732087 6.798798 7.926956 7.950540 6.226495 8.418432 7.913411 7.051493 9.415108 9.539514 9.150544 5.849385 7.597518 7.303165 8.770720 2.532390 2.535272 8.658537 1.792150 0.000000 4.092111 2.865262 7.365329 5.258815 5.792325 6.358246 6.436314 6.938136 5.272504 7.209162 8.617106 5.188641 5.945290 2.821629 5.791096 6.484228 2.190648 6.420512 1.103303 6.750191 5.237508 5.646366 6.370466 7.315706 7.904126 6.317834 7.963017 7.846054 6.707475 9.139989 9.338367 8.633062 5.019357 6.340515 6.083846 7.219853 3.114951 2.561433 7.119932 1.776736 1.792465 0.000000 C16H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,10,11,17,18,15,16,12,13,7,8,5,6,9,14,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,18.1/rA:42OO1NCCCCCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s3s7;s4;s6;s3;s9;s9;s1s2;s12;s13;s14;s15s16;s17;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4295865 0.3081681 0.2248358 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= 64729 LenC2= 11799 LenP2D= 37843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.191171262355 -827.327664241949 -0.136492979595 -827.393268852163 -0.065604610214 -826.750422272470 0.642846579693 -827.542603405927 -0.792181133458 -827.596506917041 -0.053903511114 -827.599595204933 -0.003088287892 -827.599745462739 -0.000150257806 -827.599773401643 -0.000027938904 -827.600050146994 -0.000276745351 -827.600048935467 0.000001211527 -827.600050903619 -0.000001968152 -827.600050987533 -0.000000083914 -827.600051116629 -0.000000129096 -827.600051119833 -0.000000003204 -827.600051119994 -0.000000000161 -827.600051119970 0.000000000025 -827.600051120003 -0.000000000033 -827.600051120 18 8.233445892891e+02 -4.956047088467e+03 1.790534769373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730703. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.59D+02 5.11D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 9.84D+01 2.26D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.19D-01 5.12D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 7.91D-05 5.86D-04. 64 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 7.61D-09 6.47D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 7.54D-13 9.72D-08. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.66D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 574 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.797 11.011 169.966 2.206 -10.841 163.836 322.338 26.797 268.188 -0.848 -39.609 328.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4046.700S Sat Jul 8 21:13:16 2017 -18.79424 -18.75325 -13.98076 -10.02099 -9.97327 -9.92360 -9.91524 -9.91290 -9.91119 -9.90654 -9.90581 -9.90543 -9.90512 -9.90384 -9.90361 -9.89622 -9.89107 -9.88532 -9.88037 -0.99440 -0.92194 -0.83569 -0.77938 -0.73617 -0.70290 -0.69870 -0.67371 -0.67204 -0.63421 -0.61488 -0.59786 -0.56763 -0.55139 -0.53805 -0.52699 -0.50361 -0.47125 -0.45701 -0.43959 -0.42848 -0.42495 -0.41817 -0.40645 -0.40063 -0.39814 -0.38562 -0.37862 -0.37656 -0.37214 -0.36240 -0.35414 -0.35215 -0.33854 -0.33500 -0.33209 -0.32756 -0.32248 -0.31989 -0.31176 -0.30865 -0.30138 -0.29913 -0.29261 -0.29005 -0.28549 -0.27269 -0.25119 -0.22735 -0.22413 -0.21147 -0.15291 -0.04459 -0.03799 -0.03536 0.04868 0.07802 0.08385 0.08743 0.09573 0.09753 0.09817 0.10816 0.11566 0.11847 0.12381 0.12976 0.13391 0.13931 0.14384 0.14754 0.14886 0.15511 0.16060 0.16463 0.16926 0.17177 0.17605 0.18019 0.18567 0.19006 0.19433 0.19625 0.20004 0.20121 0.20506 0.21501 0.22031 0.22357 0.22879 0.23042 0.23332 0.25130 0.25848 0.26292 0.27036 0.27219 0.27435 0.27971 0.28869 0.29156 0.29486 0.30856 0.32225 0.32705 0.33066 0.34372 0.34625 0.34766 0.35140 0.36456 0.36968 0.37420 0.37581 0.37998 0.39191 0.39548 0.40071 0.40455 0.41181 0.41494 0.42369 0.43422 0.44052 0.44545 0.45237 0.46429 0.47867 0.48003 0.48577 0.49220 0.50710 0.50850 0.52183 0.56561 0.56757 0.57458 0.58551 0.60680 0.61891 0.62498 0.64096 0.65172 0.65901 0.67390 0.68989 0.72418 0.73314 0.76790 0.79480 0.80721 0.83732 0.85450 0.87948 0.88258 0.89196 0.90092 0.91792 0.92492 0.92846 0.94260 0.96750 0.97605 0.97699 0.99523 1.01769 1.04512 1.05130 1.05192 1.05593 1.07230 1.07868 1.08686 1.09919 1.10426 1.11832 1.12663 1.13760 1.14438 1.15566 1.15889 1.19815 1.21057 1.22810 1.24197 1.25052 1.27829 1.29729 1.31530 1.34510 1.36664 1.39629 1.43748 1.49301 1.53980 1.56304 1.71881 1.80440 22.34208 22.40367 22.51119 22.55145 22.56325 22.57527 22.59673 22.60787 22.64190 22.65288 22.65630 22.67181 22.69103 22.70603 22.73790 22.78833 31.54617 41.55521 41.57747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.314768 -0.238607 -0.043373 0.270359 -0.552559 -0.050107 -0.491642 -0.463181 0.446398 -0.770787 -0.661262 -0.372581 -0.401114 0.289826 -0.249405 -0.244308 -0.493348 -0.240693 -0.658754 0.202655 0.265981 0.229416 0.221910 0.232558 0.210098 0.242231 0.210789 0.236913 0.222110 0.243636 0.225562 0.187214 0.244664 0.242105 0.223512 0.223628 0.236967 0.238852 0.227959 0.228106 0.212428 0.230611 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 O O N C C C C C C C C C C C C C C C C -0.314768 -0.238607 -0.043373 0.270359 -0.083922 0.179309 -0.037174 -0.010852 0.446398 -0.100975 -0.004850 -0.127917 -0.159009 0.289826 -0.025893 -0.020680 -0.017528 -0.012734 0.012392 0.00000 1.45424858e-02 -3.31675153e-01 -5.04165495e-01 2.03796721e+02 1.10105315e+01 1.69966293e+02 2.20608991e+00 -1.08406734e+01 1.63836062e+02 -14.7536 -0.0008 -0.0005 0.0007 4.1106 9.2265 18.2389 39.8868 47.0979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9786 39.8388 47.0865 63.7738 67.7702 81.2439 108.8634 143.2819 170.5488 176.1067 203.0225 214.4647 237.8493 252.8546 263.7538 285.6108 308.9427 315.2141 319.7071 327.8567 398.6684 404.0323 430.3041 444.2668 492.8155 527.1789 536.5569 539.0363 568.4762 617.0600 639.5714 647.7341 702.0576 711.9298 719.5430 764.7683 792.1695 805.3346 833.0985 848.5537 851.1422 881.6379 904.1560 920.4755 941.9803 967.1831 975.2033 990.6320 993.6916 1003.4769 1012.3236 1022.5736 1031.8404 1044.2797 1076.2003 1081.0948 1082.1083 1109.0700 1112.7670 1120.7989 1129.2696 1146.9517 1165.7602 1173.1332 1194.1695 1204.6249 1212.2650 1237.6463 1241.6397 1251.8371 1288.5837 1295.6790 1319.1466 1327.0408 1332.6469 1339.0750 1348.0443 1370.2403 1380.4295 1386.6493 1398.2752 1432.9905 1435.8009 1441.7203 1444.0025 1450.7653 1457.8162 1469.5003 1470.8491 1476.0387 1480.4402 1483.3082 1487.7591 1493.6212 1591.4471 1613.1639 1641.2412 2855.7398 2971.8827 2981.6723 2991.1977 2992.8700 2993.4277 2998.5180 2999.3503 3024.0677 3039.9196 3052.5202 3064.4205 3070.8598 3076.0782 3084.2341 3086.7279 3094.3493 3101.5960 3120.5204 3129.0281 3141.6702 3155.2055 3167.3344 1.8308 3.6687 3.0181 4.1698 6.2063 3.4665 3.8710 3.1799 1.3879 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