Gaussian 09 GINC-KIMIK2020 CBGUSER 000258421 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2356999999997 0 1 AuxInfo=1/0/N:27,26,24,23,22,21,16,12,19,13,15,11,9,7,20,18,14,8,17,10,25,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s1s8;s7s10;s7;s8s12;s5;s9;s9;s2s15;s6s17;s16s18;s14;s14;s20;s21;s22s23;s3s4s20;s1;s2;s11;s12;s13;s5;s15;s16;s19;s21;s22;s23;s24;s6;s6;s26;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24535.inp" -scrdir="/scratch/" chk=000258421.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258421 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 16 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 0 0 0 0 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 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 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 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 26 26 26 27 27 27 10 26 17 27 25 47 25 8 14 31 18 39 40 9 11 12 10 13 15 16 11 28 13 29 30 20 21 17 32 19 33 18 19 34 22 25 23 35 24 36 24 37 38 41 42 43 44 45 46 1.3901 1.4521 1.3961 1.4526 1.3805 0.9962 1.221 1.4296 1.3864 1.0428 1.4141 1.0167 1.0109 1.477 1.403 1.405 1.4179 1.4046 1.4051 1.4038 1.3962 1.0901 1.3951 1.0901 1.0914 1.4283 1.4269 1.3913 1.0892 1.3953 1.0913 1.422 1.4075 1.0879 1.4151 1.4553 1.3807 1.0884 1.3824 1.0958 1.4114 1.0922 1.0863 1.0932 1.0973 1.0927 1.093 1.094 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 25 8 8 14 18 18 39 9 9 11 5 5 10 7 7 15 1 1 8 7 7 10 7 7 13 8 8 12 5 5 20 9 9 17 9 9 19 2 2 15 6 6 17 16 16 18 14 14 22 14 14 23 20 20 24 21 21 24 22 22 23 3 3 4 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 47 14 31 31 39 40 40 11 12 12 10 13 13 15 16 16 8 11 11 10 28 28 13 29 29 12 30 30 20 21 21 17 32 32 19 33 33 15 18 18 17 19 19 18 34 34 22 25 25 23 35 35 24 36 36 24 37 37 23 38 38 4 20 20 41 42 43 42 43 43 44 45 46 45 46 46 114.6098 113.3701 111.5318 125.1743 115.201 119.5983 114.1974 115.4604 111.7189 120.0657 120.3359 119.5982 118.982 122.4145 118.4788 120.0688 120.2733 119.6578 120.9491 117.4529 121.3005 119.4945 121.1894 119.3161 120.8465 119.608 119.535 120.2727 119.8251 119.8924 119.6793 121.7362 118.5751 119.1793 121.0937 119.7133 121.0645 119.5666 119.3681 119.8775 118.0631 121.8629 120.0356 121.7678 118.0567 120.1743 119.8144 120.0063 119.2206 121.2802 119.4992 120.4191 119.6656 119.8994 121.3108 118.176 120.5131 121.0654 119.8375 119.0962 119.3734 120.7844 119.8412 117.7694 113.0168 129.2119 109.6 101.786 111.0436 111.3499 111.5663 111.0967 109.9681 110.2198 102.2399 111.2905 111.2324 111.5413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 10 10 10 27 27 17 17 17 47 47 14 14 31 31 8 8 31 31 39 39 40 40 11 11 12 12 9 9 12 12 9 9 11 11 5 5 13 13 5 5 10 10 7 7 16 16 7 7 15 15 1 1 8 8 7 7 29 29 5 5 21 21 5 5 20 20 9 9 32 32 9 9 33 33 2 2 15 15 6 6 17 17 14 14 25 25 14 14 22 22 14 14 35 35 20 20 36 36 21 21 37 37 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 26 26 26 17 17 27 27 27 25 25 8 8 8 8 14 14 14 14 18 18 18 18 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 8 11 41 42 43 15 18 44 45 46 4 20 10 13 10 13 20 21 20 21 17 19 17 19 15 16 15 16 10 28 10 28 13 29 13 29 1 11 1 11 12 30 12 30 17 32 17 32 19 33 19 33 7 28 7 28 8 30 8 30 22 25 22 25 23 35 23 35 2 18 2 18 18 34 18 34 6 19 6 19 16 34 16 34 24 36 24 36 3 4 3 4 24 37 24 37 23 38 23 38 22 38 22 38 -79.0029 107.182 -64.6853 177.3403 59.03 -88.4755 96.5215 63.3503 -59.7098 -178.414 -0.4341 -179.9806 136.6201 -47.5047 -41.4959 134.3794 172.9369 -8.1956 -9.0237 169.8438 23.0409 -161.3441 154.5923 -29.7928 -126.1299 53.8152 54.0073 -126.0476 179.9677 -0.1241 -0.1685 179.7397 179.5699 0.7564 -0.2935 -179.107 3.1416 176.7174 -172.8972 0.6786 -177.0284 1.8333 -1.1333 177.7284 179.5794 0.9327 -0.366 -179.0128 -179.8023 0.5245 0.1431 -179.5301 173.7609 -6.1491 -0.0313 -179.9412 0.9594 -177.9014 179.7738 0.9129 -178.9925 0.9424 2.1043 -177.9609 179.243 -2.212 -1.8774 176.6676 -174.1069 0.7008 4.5589 179.3665 -0.2414 -179.4341 179.4324 0.2397 -10.1142 174.1101 174.9877 -0.788 -175.1524 4.0387 0.546 179.7371 -0.8889 179.205 179.1751 -0.7311 -176.196 4.3218 3.7386 -175.7435 0.3986 -179.9393 -178.143 1.5191 -0.6085 179.7531 179.2954 -0.343 0.866 -179.4921 -178.7985 0.8433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 15839 LenP2D= 48620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00501 0.00675 0.00743 0.01145 0.01411 0.01440 0.01539 0.01643 0.01683 0.01714 0.01730 0.01786 0.01809 0.01825 0.01864 0.01934 0.01946 0.01970 0.01977 0.01991 0.02017 0.02033 0.02065 0.02074 0.02084 0.02092 0.02093 0.02097 0.02102 0.02108 0.02128 0.02151 0.02169 0.02219 0.02287 0.02724 0.03241 0.04099 0.06350 0.09948 0.10090 0.10562 0.10575 0.13817 0.15560 0.15742 0.15880 0.15932 0.15985 0.15995 0.15996 0.15998 0.15999 0.16003 0.16008 0.16022 0.16028 0.16070 0.16081 0.16144 0.16283 0.16391 0.16941 0.21830 0.22029 0.22152 0.22422 0.22544 0.23046 0.23387 0.23535 0.23852 0.24324 0.24536 0.24650 0.24823 0.24991 0.25045 0.25394 0.25591 0.25907 0.26588 0.31541 0.33137 0.33994 0.34108 0.34155 0.34211 0.34413 0.34453 0.34556 0.34585 0.34633 0.34713 0.34792 0.34806 0.35036 0.35095 0.35258 0.35387 0.35809 0.36813 0.38067 0.38533 0.39240 0.40020 0.40149 0.40669 0.41017 0.41236 0.41346 0.41910 0.42908 0.43247 0.43408 0.44205 0.44424 0.44796 0.44871 0.45152 0.45319 0.45514 0.46231 0.46682 0.47142 0.47572 0.47943 0.48226 0.48806 0.49546 0.50891 0.52603 0.73447 0.87676 RFO step: Lambda=-8.44744228D-08. 1 2 3 0.00110196 0.00000108 0.00000000 0.00000041 0.00000013 0.00000013 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 R44 R45 R46 R47 R48 R49 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 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 2.68408 2.79447 2.67274 2.76075 2.65195 1.87925 2.40312 2.67568 2.62780 1.96176 2.62636 1.92061 1.91745 2.80762 2.68952 2.69103 2.70042 2.68370 2.69787 2.68178 2.65113 2.06871 2.66068 2.07052 2.06676 2.73960 2.70586 2.65115 2.06805 2.66362 2.06970 2.70793 2.67953 2.07224 2.69210 2.77143 2.64955 2.06385 2.64833 2.06622 2.68604 2.07162 2.06750 2.09215 2.07948 2.09171 2.09310 2.09314 2.07919 1.99483 2.05002 1.88351 2.24995 2.02507 2.00755 2.07447 2.11392 2.09474 2.11649 2.12467 2.04193 2.04686 2.18415 2.04816 2.10824 2.12096 2.05398 2.07665 2.08384 2.12124 2.11712 2.11096 2.05483 2.12848 2.08476 2.06828 2.10916 2.09111 2.08093 2.09524 2.13555 2.05185 2.11036 2.07941 2.09271 2.12048 2.08858 2.07343 2.18839 1.97739 2.11736 2.07495 2.15589 2.05235 2.11183 2.09191 2.07937 2.09223 2.10184 2.08900 2.11357 2.08306 2.08572 2.11948 2.05544 2.10824 2.11569 2.07630 2.09114 2.07261 2.10526 2.10517 2.08677 1.99327 2.20313 1.92559 1.84357 1.94101 1.92194 1.91311 1.91774 1.94133 1.94056 1.84131 1.91089 1.91391 1.91472 -1.43787 1.76060 -1.12420 3.08236 1.00256 -0.01400 3.13746 1.08063 -1.05393 -3.12852 0.00212 -3.13275 2.68525 -0.55533 -0.49641 2.54620 2.94377 -0.23411 -0.15809 2.94722 -0.00121 3.14087 3.13013 -0.01098 -2.64082 0.50221 0.51523 -2.62493 3.14104 0.02534 -0.01434 -3.13004 3.13326 0.05456 0.00552 -3.07317 -0.01724 3.06620 -3.06773 0.01572 -3.06693 0.00636 -0.02440 3.04890 -3.13927 0.04271 0.00094 -3.10026 3.13799 0.03699 -0.00222 -3.10322 3.08694 -0.07975 0.00373 3.12023 0.01420 -3.05949 3.09346 0.01977 -3.13351 0.02430 0.04266 -3.08272 -3.13764 -0.04016 -0.03148 3.06600 -3.13050 0.00049 -0.02960 3.10139 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-0.00004 -0.00004 -0.00007 -0.00006 0.00000 -0.00006 0.00011 0.00005 -0.00005 0.00001 -0.00005 0.00000 -0.00007 0.00007 0.00003 0.00007 0.00000 0.00000 0.00001 0.00012 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00006 0.00000 -0.00003 0.00006 -0.00005 -0.00008 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00007 0.00001 0.00010 -0.00003 -0.00005 0.00001 -0.00003 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00018 -0.00011 0.00001 -0.00017 0.00023 -0.00005 0.00009 0.00000 -0.00008 -0.00014 -0.00005 0.00020 0.00017 -0.00036 0.00016 0.00001 -0.00011 0.00010 0.00031 -0.00016 -0.00015 -0.00005 -0.00020 0.00024 -0.00015 -0.00008 0.00023 0.00000 -0.00014 0.00013 0.00002 0.00001 -0.00003 -0.00005 0.00001 0.00005 -0.00005 -0.00013 0.00018 -0.00010 0.00012 -0.00002 0.00006 -0.00009 0.00003 0.00000 0.00007 -0.00007 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00007 0.00001 0.00011 -0.00003 0.00001 -0.00003 -0.00011 0.00005 0.00003 -0.00010 0.00023 -0.00010 0.00121 0.00123 -0.00097 -0.00091 -0.00094 0.00175 0.00140 -0.00128 -0.00112 -0.00104 -0.00005 -0.00005 -0.00123 -0.00163 -0.00100 -0.00139 0.00065 0.00057 0.00041 0.00033 -0.00037 -0.00001 0.00133 0.00169 0.00090 0.00080 0.00094 0.00084 -0.00001 0.00026 -0.00006 0.00022 -0.00004 0.00000 0.00001 0.00004 -0.00050 -0.00052 -0.00011 -0.00013 0.00048 0.00026 0.00008 -0.00013 -0.00019 -0.00021 -0.00009 -0.00012 0.00019 0.00025 0.00009 0.00015 0.00011 -0.00016 0.00012 -0.00015 -0.00003 0.00019 -0.00007 0.00015 -0.00025 -0.00028 -0.00017 -0.00021 0.00025 0.00037 0.00017 0.00029 -0.00037 0.00001 -0.00034 0.00003 -0.00001 -0.00009 -0.00008 -0.00015 0.00074 0.00041 0.00041 0.00007 -0.00042 -0.00035 -0.00007 0.00001 0.00006 -0.00001 0.00010 0.00003 -0.00031 -0.00031 -0.00035 -0.00034 -0.00007 -0.00002 -0.00018 -0.00014 0.00005 0.00003 0.00012 0.00010 -0.00004 -0.00003 -0.00009 -0.00007 2.68400 2.79454 2.67277 2.76081 2.65195 1.87925 2.40313 2.67579 2.62779 1.96180 2.62637 1.92059 1.91744 2.80767 2.68952 2.69099 2.70048 2.68365 2.69779 2.68182 2.65115 2.06869 2.66067 2.07051 2.06677 2.73967 2.70586 2.65125 2.06803 2.66357 2.06970 2.70790 2.67959 2.07224 2.69211 2.77141 2.64955 2.06386 2.64833 2.06622 2.68604 2.07162 2.06750 2.09214 2.07947 2.09167 2.09309 2.09319 2.07916 1.99501 2.04991 1.88353 2.24978 2.02530 2.00750 2.07456 2.11392 2.09467 2.11635 2.12462 2.04213 2.04703 2.18379 2.04832 2.10825 2.12085 2.05408 2.07696 2.08369 2.12109 2.11707 2.11076 2.05506 2.12832 2.08468 2.06852 2.10916 2.09096 2.08106 2.09526 2.13556 2.05182 2.11030 2.07942 2.09276 2.12043 2.08844 2.07361 2.18829 1.97751 2.11734 2.07500 2.15580 2.05238 2.11183 2.09198 2.07930 2.09224 2.10187 2.08896 2.11358 2.08309 2.08568 2.11950 2.05543 2.10823 2.11572 2.07625 2.09116 2.07259 2.10526 2.10520 2.08673 1.99329 2.20315 1.92551 1.84358 1.94112 1.92191 1.91312 1.91771 1.94123 1.94061 1.84134 1.91079 1.91414 1.91461 -1.43666 1.76183 -1.12517 3.08145 1.00162 -0.01224 3.13886 1.07935 -1.05504 -3.12956 0.00206 -3.13280 2.68402 -0.55695 -0.49741 2.54481 2.94442 -0.23354 -0.15768 2.94755 -0.00158 3.14085 3.13146 -0.00929 -2.63992 0.50301 0.51617 -2.62409 3.14103 0.02561 -0.01440 -3.12982 3.13322 0.05456 0.00554 -3.07312 -0.01775 3.06568 -3.06784 0.01559 -3.06646 0.00663 -0.02431 3.04877 -3.13946 0.04250 0.00085 -3.10038 3.13817 0.03723 -0.00212 -3.10307 3.08705 -0.07990 0.00385 3.12008 0.01417 -3.05930 3.09339 0.01992 -3.13376 0.02401 0.04249 -3.08293 -3.13738 -0.03979 -0.03130 3.06629 -3.13087 0.00050 -0.02994 3.10142 0.00206 -3.12606 3.10334 -0.02479 -0.00889 3.13191 -3.14141 -0.00061 3.14011 -0.01485 -0.00065 3.12757 -0.01887 3.13086 3.10666 -0.02679 -3.06311 0.08574 0.09463 -3.03970 -0.00426 3.12629 -3.10179 0.02876 -0.01717 -3.14092 3.11603 -0.00772 0.02905 -3.13039 -3.10141 0.02234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.003908 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.030730e-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 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 26 26 26 27 27 27 10 26 17 27 25 47 25 8 14 31 18 39 40 9 11 12 10 13 15 16 11 28 13 29 30 20 21 17 32 19 33 18 19 34 22 25 23 35 24 36 24 37 38 41 42 43 44 45 46 1.4204 1.4788 1.4144 1.4609 1.4034 0.9945 1.2717 1.4159 1.3906 1.0381 1.3898 1.0163 1.0147 1.4857 1.4232 1.424 1.429 1.4202 1.4277 1.4191 1.4029 1.0947 1.408 1.0957 1.0937 1.4497 1.4319 1.4029 1.0944 1.4095 1.0952 1.433 1.4179 1.0966 1.4246 1.4666 1.4021 1.0921 1.4014 1.0934 1.4214 1.0963 1.0941 1.1071 1.1004 1.1069 1.1076 1.1076 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 17 25 8 8 14 18 18 39 9 9 11 5 5 10 7 7 15 1 1 8 7 7 10 7 7 13 8 8 12 5 5 20 9 9 17 9 9 19 2 2 15 6 6 17 16 16 18 14 14 22 14 14 23 20 20 24 21 21 24 22 22 23 3 3 4 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 47 14 31 31 39 40 40 11 12 12 10 13 13 15 16 16 8 11 11 10 28 28 13 29 29 12 30 30 20 21 21 17 32 32 19 33 33 15 18 18 17 19 19 18 34 34 22 25 25 23 35 35 24 36 36 24 37 37 23 38 38 4 20 20 41 42 43 42 43 43 44 45 46 45 46 46 114.2951 117.4574 107.9175 128.9126 116.028 115.0239 118.8585 121.1189 120.0199 121.2661 121.7348 116.9942 117.2764 125.1428 117.3511 120.7933 121.5221 117.6846 118.9834 119.3955 121.5382 121.3021 120.9491 117.7329 121.9528 119.448 118.504 120.8459 119.8117 119.2283 120.0486 122.358 117.5623 120.9146 119.1415 119.9035 121.4948 119.6665 118.7988 125.3858 113.2959 121.3159 118.8857 123.5233 117.591 120.999 119.8576 119.1389 119.8762 120.4263 119.6911 121.0985 119.3505 119.5031 121.4373 117.7679 120.7931 121.2203 118.9631 119.8136 118.7518 120.6228 120.6174 119.563 114.2058 126.2299 110.3281 105.6286 111.2115 110.1189 109.6134 109.8783 111.2302 111.186 105.4992 109.4858 109.659 109.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 26 26 10 10 10 27 27 17 17 17 47 47 14 14 31 31 8 8 31 31 39 39 40 40 11 11 12 12 9 9 12 12 9 9 11 11 5 5 13 13 5 5 10 10 7 7 16 16 7 7 15 15 1 1 8 8 7 7 29 29 5 5 21 21 5 5 20 20 9 9 32 32 9 9 33 33 2 2 15 15 6 6 17 17 14 14 25 25 14 14 22 22 14 14 35 35 20 20 36 36 21 21 37 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 26 26 26 17 17 27 27 27 25 25 8 8 8 8 14 14 14 14 18 18 18 18 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 8 11 41 42 43 15 18 44 45 46 4 20 10 13 10 13 20 21 20 21 17 19 17 19 15 16 15 16 10 28 10 28 13 29 13 29 1 11 1 11 12 30 12 30 17 32 17 32 19 33 19 33 7 28 7 28 8 30 8 30 22 25 22 25 23 35 23 35 2 18 2 18 18 34 18 34 6 19 6 19 16 34 16 34 24 36 24 36 3 4 3 4 24 37 24 37 23 38 23 38 22 38 22 -82.3838 100.8752 -64.4117 176.6063 57.4426 -0.8019 179.7634 61.9157 -60.3857 -179.2509 0.1212 -179.4934 153.8537 -31.8178 -28.4421 145.8864 168.6657 -13.4134 -9.0577 168.8632 -0.0692 179.9585 179.3432 -0.6292 -151.3076 28.7745 29.5203 -150.3976 179.9683 1.4522 -0.8219 -179.338 179.5224 3.1263 0.3166 -176.0796 -0.9879 175.6804 -175.7678 0.9005 -175.7224 0.3646 -1.3977 174.6892 -179.8668 2.447 0.0541 -177.6321 179.7934 2.1191 -0.127 -177.8012 176.8686 -4.5691 0.2137 178.776 0.8135 -175.296 177.2424 1.1329 -179.537 1.3921 2.4441 -176.6268 -179.7733 -2.3009 -1.8034 175.6691 -179.3645 0.0278 -1.6958 177.6965 0.1189 -179.1054 177.8128 -1.4115 -0.5521 179.4218 -180.0127 -0.0387 179.9392 -0.831 -0.0335 179.1963 -1.0848 179.386 177.993 -1.5362 -175.4853 4.9303 5.442 -174.1424 -0.2401 179.1246 -177.7087 1.6559 -0.9867 -179.9633 178.5284 -0.4482 1.6668 -179.3565 -177.6925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 344.2356999999997 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0.000000 8.661093 0.000000 6.013203 13.309675 0.000000 3.793325 11.552958 2.312475 0.000000 2.766258 9.091871 4.281940 2.687440 0.000000 8.955154 2.664984 14.214910 12.205366 10.056244 0.000000 3.752103 5.036185 8.502119 6.579166 4.301112 5.755752 0.000000 2.454880 7.704589 5.671430 3.914549 1.415907 8.645446 2.889826 0.000000 4.971787 3.793257 9.970442 8.009861 5.786232 4.270170 1.485726 4.375552 0.000000 1.420352 7.450610 6.421257 4.348023 2.429271 8.000357 2.463436 1.429001 3.826166 0.000000 2.437559 6.246556 7.792067 5.699820 3.730960 6.619228 1.423232 2.471332 2.535333 1.402918 0.000000 4.218368 5.387300 7.931474 6.275719 3.786486 6.604743 1.424030 2.459607 2.541836 2.799423 2.427614 0.000000 3.732573 6.754283 6.586355 5.078440 2.517246 7.995823 2.476371 1.420152 3.840452 2.433857 2.816131 1.407972 0.000000 4.070212 9.828349 3.754766 2.962469 1.390571 11.055576 5.341327 2.532187 6.811978 3.730932 4.966764 4.558342 3.168019 0.000000 6.199581 2.503328 10.885419 9.067636 6.656816 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4.362847 5.380534 4.459488 3.160247 1.431877 7.264399 7.984133 8.655324 9.605150 9.275572 2.464352 0.000000 6.258331 12.118011 2.750533 3.695699 3.755428 13.485216 7.806254 5.010423 9.266198 6.162572 7.442006 6.915801 5.513344 2.487719 9.874032 10.253053 11.275261 12.114214 11.616239 1.424596 2.822622 0.000000 6.310806 10.448569 5.022899 5.157766 3.748792 12.147804 6.786584 4.456933 8.125928 5.758880 6.774555 5.707405 4.455227 2.467793 8.432963 9.320969 9.801385 10.830703 10.582867 2.828414 1.402080 2.429143 0.000000 6.876105 11.771077 4.150973 4.898518 4.268847 13.376873 7.868055 5.285441 9.266938 6.550178 7.707691 6.836565 5.497122 2.878435 9.682355 10.387996 11.066825 12.037482 11.696866 2.464971 2.460112 1.401435 1.421392 0.000000 4.705743 11.946603 1.403352 1.271677 2.889555 12.842007 7.117088 4.279623 8.589321 5.032639 6.405821 6.583547 5.254875 2.531020 9.510940 9.289021 10.881427 11.454488 10.695356 1.466578 3.816606 2.500013 4.294112 3.795198 0.000000 1.478769 9.269404 6.139751 4.144331 3.262492 9.668157 4.624097 3.215201 5.793588 2.435672 3.363978 5.052042 4.497720 4.269653 6.894795 6.163261 8.073340 8.356572 7.465884 5.006947 5.052334 6.241849 6.256018 6.796614 4.902635 0.000000 8.903684 1.460925 13.079539 11.506216 8.924774 4.125054 5.267765 7.607991 4.331773 7.602891 6.571836 5.260068 6.510079 9.471269 2.904435 5.128679 2.457673 3.724583 4.893381 10.897803 8.864518 11.619960 9.758390 11.121159 11.747023 9.431741 0.000000 2.624734 6.425065 8.436376 6.240067 4.572556 6.392817 2.196931 3.443327 2.777274 2.143815 1.094714 3.435761 3.910060 5.860472 4.114650 2.768651 5.077803 5.092395 4.072700 7.006507 6.352914 8.301894 7.746130 8.639025 7.075924 3.436081 6.950619 0.000000 5.311688 4.820264 8.675117 7.166456 4.667970 6.338093 2.182319 3.439371 2.762219 3.893832 3.426110 1.095671 2.157608 5.255176 2.755909 4.084313 4.049176 5.072778 5.055753 6.616769 4.947149 7.466282 6.049655 7.238522 7.372619 6.129976 4.525893 4.355582 0.000000 4.624829 7.236137 6.403277 5.241352 2.786742 8.701562 3.454842 2.181126 4.703939 3.431713 3.907490 2.163870 1.093680 2.971211 5.073346 5.898552 6.438567 7.377850 7.114761 4.261240 2.685909 5.026228 3.798045 4.853971 5.173408 5.318281 6.808580 5.001574 2.464969 0.000000 2.428152 9.745849 3.818411 1.843195 1.038120 10.483386 4.792306 2.091048 6.246969 2.604249 3.977322 4.501784 3.353022 2.057338 7.264406 6.890132 8.605335 9.097349 8.299427 2.580577 3.364520 3.996283 4.520022 4.790673 2.437309 3.001603 9.695869 4.645815 5.443865 3.713104 0.000000 6.361127 2.775245 10.606430 8.948700 6.400229 4.596594 2.740389 5.051169 2.181167 5.031847 4.073262 2.739762 4.038895 7.066216 1.094366 3.428865 2.167181 3.460270 3.913363 8.495314 6.646836 9.346279 7.718483 9.021918 9.250554 6.964118 2.584479 4.614350 2.237838 4.526496 7.132156 0.000000 4.683732 5.311957 10.183535 7.996713 6.333563 4.631413 2.756344 5.076383 2.179930 4.045085 2.747833 4.086403 5.058609 7.599849 3.434601 1.095235 3.902945 3.441646 2.161868 8.776991 7.997532 10.056854 9.376122 10.337197 8.847964 5.656958 6.205856 2.240273 4.594718 6.048724 6.449370 4.342889 0.000000 7.113755 4.550917 12.647779 10.476736 8.719853 2.726910 4.708173 7.395325 3.455875 6.447388 5.078334 5.915038 7.132391 9.924526 3.915990 2.174455 3.435731 2.174237 1.096580 11.164473 10.158308 12.396046 11.493827 12.559876 11.306991 7.949855 5.857237 4.552426 6.065086 8.031351 8.907093 5.009927 2.483195 0.000000 4.867368 8.409362 5.861320 5.075769 2.720897 10.028468 4.712762 2.773426 6.015018 4.013837 4.813933 3.687838 2.563188 2.185420 6.326160 7.235205 7.701323 8.707848 8.471937 3.457878 1.092143 3.913731 2.160282 3.443054 4.706042 4.951479 7.828496 5.809074 4.117164 2.174998 3.730214 5.655573 7.361823 9.400167 0.000000 6.978619 13.174825 2.335981 3.947593 4.619821 14.488099 8.781621 5.944538 10.251713 7.026649 8.346579 7.926627 6.519128 3.464627 10.907171 11.187680 12.308026 13.111702 12.564782 2.162495 3.915735 1.093398 3.430849 2.174502 2.678198 6.939390 12.694500 9.163386 8.490325 6.042293 4.676328 10.405733 10.931908 13.309710 5.006729 0.000000 7.080886 10.328136 6.089173 6.234567 4.627665 12.214416 7.131008 5.117113 8.369076 6.405917 7.281894 5.987273 4.885645 3.452148 8.496599 9.644414 9.818370 10.944665 10.834633 3.924343 2.157824 3.423764 1.096254 2.184387 5.389644 6.976246 9.506784 8.269396 6.176638 4.162657 5.479064 7.678210 9.814980 11.798100 2.470953 4.342285 0.000000 7.957592 12.597781 4.777321 5.845562 5.362897 14.307560 8.881410 6.359466 10.254101 7.632768 8.771049 7.802655 6.494899 3.972466 10.594894 11.410481 11.964232 12.985206 12.699740 3.457172 3.449758 2.173262 2.191208 1.094074 4.672172 7.823894 11.865178 9.709513 8.128087 5.783169 5.867561 9.878811 11.393509 13.584225 4.342703 2.518504 2.523750 0.000000 9.647576 2.259274 14.761504 12.823521 10.563855 1.016344 6.282620 9.148354 4.820641 8.615318 7.264126 6.979891 8.384400 11.478719 3.996789 4.540772 2.598269 2.080391 3.374614 12.871376 11.252754 13.866993 12.387688 13.661918 13.387358 10.317476 3.640773 7.133695 6.581646 9.006479 11.066445 4.691278 5.496638 3.734336 10.291052 14.893521 12.367192 14.549943 0.000000 9.331208 3.677788 14.734311 12.657690 10.635829 1.014672 6.365357 9.240226 4.894058 8.484852 7.086853 7.324149 8.691237 11.704293 4.563927 4.113163 3.361834 2.102083 2.715479 13.038459 11.687851 14.157353 12.926643 14.121689 13.369060 10.062800 5.136754 6.729123 7.139547 9.447873 10.984586 5.505371 4.823216 2.543828 10.800235 15.137418 13.045139 15.078596 1.759088 0.000000 2.133065 8.742945 7.206279 5.239666 4.066004 9.080003 4.471097 3.712881 5.448691 2.753960 3.259163 5.093630 4.798259 5.051819 6.488526 5.762096 7.576110 7.819294 6.971587 5.929458 5.617150 7.105638 6.828233 7.514745 5.955121 1.107120 8.957652 3.130100 6.134508 5.701982 3.977945 6.607540 5.330569 7.445387 5.325752 7.861440 7.423010 8.521864 9.717020 9.461148 0.000000 2.067469 10.249558 6.051806 4.085537 3.925556 10.480931 5.584989 4.112668 6.710968 3.332508 4.249681 6.059493 5.463913 4.872453 7.878613 6.933460 9.016040 9.194641 8.210131 5.342133 5.809421 6.573407 6.931704 7.289808 4.961723 1.100412 10.474665 4.165092 7.148114 6.247322 3.407102 8.008390 6.305560 8.587507 5.852874 7.128565 7.724177 8.290313 11.180305 10.803520 1.809621 0.000000 2.143923 9.499236 5.554225 3.820127 2.757074 10.179741 4.888008 2.992136 6.170899 2.715227 3.827256 5.022950 4.247208 3.483908 7.133615 6.754388 8.391449 8.844299 8.079345 4.212679 4.171433 5.339754 5.286469 5.814161 4.320014 1.106887 9.491687 4.153428 6.051702 4.903090 2.680572 7.031886 6.372670 8.668419 4.152489 6.071503 5.999171 6.813851 10.752424 10.660780 1.809313 1.806771 0.000000 8.471658 2.129094 12.650466 11.106357 8.478172 4.658150 5.024535 7.195489 4.256300 7.200287 6.243615 5.003654 6.165374 8.973204 2.895079 5.186447 2.782449 4.102661 5.129211 10.413530 8.301174 11.102919 9.171340 10.561464 11.311273 8.846993 1.107622 6.639251 4.386082 6.487978 9.279213 2.370997 6.226208 6.134272 7.231975 12.189983 8.883040 11.293557 4.273677 5.654825 8.322884 9.905852 8.845970 0.000000 8.699439 2.128565 12.511977 11.025806 8.462891 4.649605 5.015050 7.186461 4.246578 7.337465 6.401971 4.773359 5.975566 8.952188 2.883645 5.177481 2.770870 4.092757 5.119779 10.346570 8.339057 11.033219 9.198610 10.530596 11.214136 9.334448 1.107642 6.916417 3.888917 6.151966 9.257494 2.388847 6.207082 6.121352 7.345861 12.093022 8.958399 11.259020 4.265445 5.649949 8.984278 10.385700 9.342398 1.808918 0.000000 9.996439 2.050351 14.106896 12.577002 9.979955 4.518279 6.367668 8.680407 5.400206 8.698282 7.666706 6.332252 7.555442 10.475767 3.977498 6.108239 3.339810 4.427919 5.716170 11.897227 9.802357 12.565135 10.624997 12.000658 12.786183 10.495335 1.100258 8.020718 5.554223 7.792956 10.770137 3.678892 7.197557 6.601111 8.759545 13.642394 10.298867 12.696891 3.816406 5.489826 9.994084 11.540614 10.538797 1.804817 1.805346 0.000000 6.100746 13.754912 0.994457 2.342179 4.759124 14.492073 8.846476 6.099702 10.288908 6.676167 8.031612 8.399933 7.111600 4.475126 11.294682 10.854506 12.639221 13.114263 12.254420 3.248824 5.701059 3.738135 5.964143 5.139497 1.953722 6.269278 13.617642 8.579332 9.194340 7.031760 4.107886 11.101914 10.295075 12.769919 6.637859 3.301859 7.041467 5.766918 15.092355 14.953029 7.364647 6.026903 5.827426 13.215921 13.067170 14.665804 0.000000 0.4362499 0.0702912 0.0627231 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= 288 288 288 288 288 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 15781 LenP2D= 48284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.63084709571 -1220.78100466726 -0.150157571551 -1220.93491970951 -0.153915042250 -1219.95509359176 0.979826117752 -1220.95685828036 -1.001764688605 -1221.05691212568 -0.100053845315 -1221.06127476921 -0.004362643526 -1221.06179964347 -0.000524874268 -1221.06185201603 -0.000052372555 -1221.06186568520 -0.000013669174 -1221.06194603565 -0.000080350447 -1221.06195950037 -0.000013464715 -1221.06195790194 0.000001598426 -1221.06195966833 -0.000001766386 -1221.06195973194 -0.000000063615 -1221.06195973250 -0.000000000559 -1221.06195973260 -0.000000000098 -1221.06195973260 -0.000000000007 -1221.06195973 18 1.216343515069e+03 -7.386708527100e+03 2.680795017685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.54159043e-01 6.64908773e-01 -3.56786130e-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 43 44 45 46 47 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 0.003145836 -0.008647995 0.007111017 -0.007441284 -0.000943171 -0.011183510 0.029150224 0.007288070 0.002810731 -0.047002342 -0.055922658 0.009564319 -0.013141961 -0.011762006 0.000448423 0.007313506 0.001188289 -0.010366176 -0.011302136 0.000325091 -0.001270812 0.011960881 -0.001777935 -0.002122913 0.011758649 0.001597104 0.001297568 -0.003843667 0.000081289 0.007739828 0.000494164 -0.000865931 0.003136517 -0.000637501 0.008073014 0.001179765 0.003521002 0.007096638 0.001921291 -0.004593064 -0.007547958 0.002507978 -0.000429178 -0.000454433 0.003012559 0.001091922 -0.009016276 -0.000523696 -0.001279899 -0.008599562 -0.001652714 -0.009095078 0.004150245 0.005275344 -0.002964013 -0.002870234 0.001634665 0.002256042 0.004783348 -0.000600345 -0.009928065 -0.008557706 0.001746794 0.013132429 -0.006907280 0.003363657 0.004539176 0.012544979 -0.004275390 0.001778314 0.011938242 -0.003241256 0.028378818 0.035976061 -0.006740219 0.004892574 -0.013273669 0.000740145 -0.006048977 0.005037843 -0.009394987 -0.000800715 -0.002193866 -0.001075711 -0.002222466 0.001870652 0.002234348 0.001677153 0.000482690 0.001534480 0.004067658 0.010498055 -0.002853112 0.001595439 0.002426455 -0.002829127 0.002123358 -0.001911854 0.001015836 -0.003572659 -0.003975200 0.002499155 -0.002482178 -0.000190264 -0.000050773 -0.002164408 -0.000385866 -0.000258700 -0.001929572 0.001856433 -0.001310318 0.004029366 0.003721978 -0.000875348 -0.001313322 0.008512823 -0.002102620 -0.004975968 -0.009828485 0.005774990 -0.003467353 0.002298761 -0.008354627 0.004107611 0.000493393 -0.008662261 0.005964957 0.005846461 -0.002966293 0.005667048 0.005802851 0.004932141 -0.003848615 0.001116745 0.008321657 -0.002331440 0.008550635 0.004642014 -0.005830268 0.002074205 -0.001734310 0.055922658 0.009428972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.08841289013 -1221.08843049928 -0.000017609145 -1221.08842926175 0.000001237530 -1221.08843076961 -0.000001507861 -1221.08843079122 -0.000000021616 -1221.08843080868 -0.000000017453 -1221.08843080997 -0.000000001294 -1221.08843081011 -0.000000000142 -1221.08843081016 -0.000000000045 -1221.08843081 9 1.215153536619e+03 -7.341946573387e+03 2.659205387092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806272 -18.794434 -18.772721 -18.763034 -14.024115 -14.002362 -10.034192 -9.965842 -9.955149 -9.953764 -9.952663 -9.946641 -9.946057 -9.937475 -9.924659 -9.916632 -9.912966 -9.911152 -9.907667 -9.905065 -9.903733 -9.902631 -9.900771 -9.899198 -9.898688 -9.895716 -9.893276 -1.012173 -0.967972 -0.948115 -0.929684 -0.870663 -0.835588 -0.784465 -0.772671 -0.752910 -0.706330 -0.697044 -0.681533 -0.675688 -0.671523 -0.648727 -0.626530 -0.618274 -0.602131 -0.575976 -0.560046 -0.553712 -0.538030 -0.527519 -0.516325 -0.486057 -0.482907 -0.476973 -0.470512 -0.462873 -0.456348 -0.439286 -0.424964 -0.419435 -0.414262 -0.411872 -0.407209 -0.403258 -0.396446 -0.396311 -0.394666 -0.388847 -0.381481 -0.380134 -0.376061 -0.367092 -0.354734 -0.350172 -0.347199 -0.343126 -0.332078 -0.326577 -0.323364 -0.319243 -0.309664 -0.302511 -0.295557 -0.287598 -0.283222 -0.274385 -0.272365 -0.264394 -0.235675 -0.235154 -0.226562 -0.221577 -0.212569 -0.201892 -0.178315 -0.152890 -0.085279 -0.051710 -0.035104 -0.023802 -0.019687 0.004419 0.015496 0.034235 0.043200 0.048688 0.079761 0.084129 0.089650 0.094177 0.101287 0.107501 0.109638 0.117082 0.123605 0.128057 0.132368 0.134117 0.139950 0.141994 0.148824 0.155118 0.159573 0.165436 0.166482 0.167958 0.169959 0.174819 0.179277 0.181258 0.193822 0.196216 0.200313 0.201894 0.203735 0.211232 0.222597 0.228642 0.234220 0.239034 0.241127 0.248539 0.254402 0.256434 0.266042 0.267422 0.273605 0.276510 0.277348 0.286806 0.290089 0.294881 0.298637 0.300576 0.304259 0.309389 0.312605 0.321355 0.331186 0.341111 0.344657 0.349158 0.352369 0.358635 0.361781 0.362648 0.367984 0.371172 0.376714 0.381140 0.387203 0.389139 0.391418 0.394752 0.396160 0.400365 0.403823 0.410306 0.412293 0.414388 0.424056 0.426961 0.429876 0.432743 0.446791 0.447307 0.450687 0.461408 0.467496 0.472952 0.475831 0.482459 0.487299 0.494736 0.502822 0.514591 0.525635 0.529842 0.533344 0.537247 0.549064 0.563588 0.569967 0.581064 0.591086 0.603960 0.607381 0.620321 0.622445 0.630703 0.638758 0.646103 0.651303 0.654949 0.665135 0.671902 0.689445 0.696799 0.700066 0.703509 0.718100 0.755103 0.768241 0.774134 0.787084 0.793349 0.796854 0.815549 0.822940 0.834247 0.838232 0.871620 0.884114 0.891849 0.904727 0.914278 0.922691 0.935462 0.941460 0.950180 0.953669 0.959620 0.961629 0.977282 0.984979 1.006296 1.029663 1.030820 1.042627 1.046041 1.050988 1.068084 1.070708 1.081131 1.087426 1.097244 1.105327 1.111069 1.129751 1.133998 1.152069 1.159772 1.175854 1.188962 1.207507 1.212140 1.229051 1.242297 1.261158 1.284142 1.291118 1.331919 1.351920 1.373765 1.437213 1.467623 1.481688 1.491634 1.549337 1.624967 1.720616 1.759214 1.793191 22.259796 22.304656 22.440803 22.490525 22.513146 22.526885 22.563353 22.571140 22.584353 22.592734 22.599904 22.650052 22.661440 22.673357 22.690121 22.722531 22.733153 22.737113 22.774038 22.787421 22.820234 31.501139 31.559315 41.468005 41.548199 41.558854 41.569723 29.116254 29.116826 29.117570 29.117238 22.044316 22.046923 15.956659 15.956335 15.955361 15.958438 15.954859 15.955283 15.956076 15.958692 15.953411 15.955822 15.954507 15.954210 15.954210 15.954022 15.955616 15.954055 15.954213 15.953250 15.952917 15.954805 15.954589 2.490487 2.523369 2.476456 2.806785 1.937997 1.885747 1.549721 1.550563 1.591014 1.645772 1.682080 1.654895 1.677601 1.661378 1.685230 1.691508 1.652971 1.726504 1.578904 1.480541 1.519265 1.598556 1.651494 1.629431 1.286350 1.375313 1.466154 1.476097 1.528340 1.674518 1.682535 1.761008 1.673379 1.163668 1.338272 1.317362 1.505342 1.421958 1.321605 1.379251 1.276245 1.467823 1.345958 1.445364 1.396631 1.480033 1.361671 1.093538 1.796990 1.251005 1.773830 1.523058 1.319078 1.476351 1.452560 1.471545 1.898840 1.722537 1.673981 2.246932 1.425499 1.693138 1.852633 1.467643 1.964676 1.688647 1.471908 1.599943 1.602831 1.833191 1.478987 1.465803 1.609649 1.554892 1.864485 1.722698 1.818756 1.600313 1.914472 1.373182 1.263256 1.451069 1.731245 1.318863 1.322174 1.624495 1.700128 1.506475 1.425208 1.602965 1.627884 1.388671 1.455264 1.529053 1.510761 1.440294 1.418682 1.324147 1.856142 1.520894 1.616002 1.636901 1.343943 1.714829 1.696475 1.236500 1.774830 1.817817 1.585843 1.158589 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13234 0.85941 0.94094 0.91875 1.26465 1.13060 1.02931 0.40608 0.36000 0.25714 1.13229 0.85943 0.93899 0.90579 1.15921 0.96210 1.31526 0.38731 0.16228 0.48475 1.13235 0.85939 0.95194 0.89299 1.07540 1.11930 1.25316 0.31629 0.34294 0.49629 1.13251 0.85921 0.96755 0.87722 1.19410 1.11667 1.07119 0.38620 0.29463 0.41300 1.15905 0.83115 0.81258 0.77860 0.95667 1.02430 1.15477 0.11795 0.20242 0.46242 1.15901 0.83143 0.81089 0.75141 0.94809 0.99726 1.21407 0.19575 0.21508 0.55749 1.17435 0.81385 0.75289 0.45269 0.91024 0.89636 0.79507 -0.12655 -0.19427 0.12681 1.17432 0.81400 0.75684 0.35294 0.81923 0.93167 0.83982 -0.03712 -0.07230 0.14153 1.17430 0.81388 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C C 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 H H H H H -0.299214 -0.307406 -0.440052 -0.312276 -0.499909 -0.680479 0.398570 0.279064 0.396447 0.110159 -0.517044 -0.436158 -0.378684 0.323286 -0.515892 -0.414979 0.179108 0.311465 -0.406537 0.050470 -0.376438 -0.300377 -0.222935 -0.261506 0.134787 -0.522046 -0.531069 0.254405 0.230477 0.263294 0.396464 0.242846 0.233628 0.219103 0.270560 0.274050 0.226985 0.232702 0.335830 0.302223 0.219894 0.237973 0.229410 0.223656 0.222359 0.239772 0.384013 0.00000 -9.87215719e-01 1.08783933e+00 -6.59287874e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5093 2.7650 -1.6757 4.0926 -120.9388 -139.8407 -159.7091 -2.3554 -2.8560 1.2900 19.2241 0.3222 -19.5463 -2.3554 -2.8560 1.2900 -145.8078 66.3354 -19.7890 -27.7837 -32.2069 27.9115 34.5368 -10.9774 -18.2888 3.1969 -14454.4476 -2613.3064 -572.2947 -31.0466 188.3604 -38.8112 -39.7461 269.9091 11.9695 -2733.6800 -3238.2027 -531.4684 -198.2143 31.9336 -71.1791 0 -1221.0884308 7.28E-9 1.954E-5 14.2926258,0.2395428,-14.5321687,-1.7511744,-2.1233343,0.9590926 C01 [X(C21H20N2O4)] -0.9872157 1.0878393 -0.6592879 @ -0.000056871 0.000005897 0.000000362 -0.000043863 0.000013983 0.000037914 -0.000004647 -0.000000529 -0.000003227 -0.000016292 -0.000022990 0.000012022 0.000028182 0.000017394 0.000045209 -0.000002801 -0.000022275 -0.000033480 0.000025908 0.000005956 -0.000008479 -0.000066081 0.000022290 -0.000045617 -0.000012602 0.000043365 0.000007354 0.000037970 -0.000016712 0.000007590 0.000010020 -0.000038122 0.000000391 0.000000436 0.000017790 0.000017806 0.000005113 -0.000006713 -0.000000351 -0.000034170 0.000010173 -0.000019045 0.000047170 -0.000009978 -0.000016147 -0.000047253 -0.000030381 0.000002920 0.000015184 -0.000054284 0.000003645 -0.000012017 0.000046864 0.000015646 0.000049736 -0.000021312 -0.000007075 0.000012555 -0.000017966 0.000005462 0.000001737 -0.000001585 0.000004938 -0.000002042 0.000003368 -0.000005295 0.000006280 -0.000005917 -0.000000829 0.000000880 0.000007161 -0.000000871 0.000020963 0.000041163 -0.000016959 0.000023183 0.000007009 -0.000016946 0.000009952 0.000032419 -0.000053897 -0.000015521 0.000012909 0.000002423 -0.000007482 -0.000008660 -0.000001854 0.000013356 -0.000002721 0.000000699 0.000015771 -0.000012233 0.000005553 -0.000011029 -0.000007092 0.000003817 0.000011753 0.000005021 0.000002851 -0.000006634 0.000002913 -0.000000853 0.000000471 0.000007449 0.000002903 0.000000061 0.000002268 -0.000000089 -0.000003427 -0.000000619 -0.000002180 -0.000001484 -0.000001278 -0.000001393 -0.000000849 -0.000009114 0.000006116 0.000000921 0.000008843 0.000017505 0.000002656 -0.000004825 0.000004807 0.000002192 0.000003855 -0.000003494 -0.000005169 -0.000012118 -0.000004802 0.000005988 -0.000007712 0.000021170 -0.000001455 0.000004408 0.000010564 0.000000176 -0.000008458 0.000003403 0.000003073 0.000001094 -0.000000190 344.2356999999997 AuxInfo=1/0/N:27,26,24,23,22,21,16,12,19,13,15,11,9,7,20,18,14,8,17,10,25,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s1s8;s7s10;s7;s8s12;s5;s9;s9;s2s15;s6s17;s16s18;s14;s14;s20;s21;s22s23;s3s4s20;s1;s2;s11;s12;s13;s5;s15;s16;s19;s21;s22;s23;s24;s6;s6;s26;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000258421 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:27,26,24,23,22,21,16,12,19,13,15,11,9,7,20,18,14,8,17,10,25,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s1s8;s7s10;s7;s8s12;s5;s9;s9;s2s15;s6s17;s16s18;s14;s14;s20;s21;s22s23;s3s4s20;s1;s2;s11;s12;s13;s5;s15;s16;s19;s21;s22;s23;s24;s6;s6;s26;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25703.inp" -scrdir="/scratch/" chk=000258421-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 000258421 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 16 16 16 16 14 14 12 12 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 0 0 0 0 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 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 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| 0.000077 0.000024 0.028424 0.006636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.146688e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2246.4992192777 310 728 310 96 96 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 47 47 47 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 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:27,26,24,23,22,21,16,12,19,13,15,11,9,7,20,18,14,8,17,10,25,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s1s8;s7s10;s7;s8s12;s5;s9;s9;s2s15;s6s17;s16s18;s14;s14;s20;s21;s22s23;s3s4s20;s1;s2;s11;s12;s13;s5;s15;s16;s19;s21;s22;s23;s24;s6;s6;s26;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.661094 0.000000 6.013204 13.309675 0.000000 3.793325 11.552958 2.312476 0.000000 2.766259 9.091872 4.281939 2.687439 0.000000 8.955154 2.664983 14.214909 12.205365 10.056244 0.000000 3.752104 5.036184 8.502120 6.579166 4.301113 5.755751 0.000000 2.454880 7.704589 5.671430 3.914549 1.415908 8.645446 2.889826 0.000000 4.971788 3.793257 9.970443 8.009860 5.786232 4.270170 1.485726 4.375551 0.000000 1.420352 7.450610 6.421257 4.348023 2.429271 8.000357 2.463437 1.429001 3.826166 0.000000 2.437559 6.246556 7.792068 5.699820 3.730960 6.619227 1.423232 2.471331 2.535333 1.402918 0.000000 4.218368 5.387300 7.931474 6.275719 3.786486 6.604743 1.424030 2.459607 2.541836 2.799423 2.427614 0.000000 3.732573 6.754283 6.586355 5.078440 2.517247 7.995822 2.476371 1.420153 3.840451 2.433857 2.816130 1.407972 0.000000 4.070213 9.828350 3.754765 2.962468 1.390571 11.055576 5.341328 2.532188 6.811978 3.730933 4.966764 4.558343 3.168020 0.000000 6.199581 2.503328 10.885418 9.067636 6.656816 3.723329 2.533246 5.251979 1.427653 4.959695 3.786173 3.029985 4.418998 7.498275 0.000000 5.278983 4.218150 10.653088 8.549117 6.613895 3.752126 2.534965 5.258211 1.419139 4.410803 3.027015 3.786672 4.971488 7.778940 2.436136 0.000000 7.389992 1.414352 12.256269 10.394737 8.035570 2.430862 3.822600 6.624696 2.462602 6.229936 4.961074 4.412231 5.810755 8.899797 1.402927 2.808260 0.000000 7.614359 2.378419 12.829413 10.827579 8.666917 1.389807 4.366918 7.256738 2.881197 6.623033 5.250599 5.255277 6.634675 9.676428 2.472130 2.460901 1.432976 0.000000 6.644235 3.680916 12.057578 9.952832 8.007929 2.473632 3.832903 6.637800 2.467941 5.810682 4.417779 4.970807 6.249370 9.145361 2.819488 1.409527 2.438475 1.417948 0.000000 4.893068 11.251852 2.409973 2.443882 2.460554 12.420286 6.680897 3.812484 8.161484 4.867839 6.190156 5.934190 4.536376 1.449732 8.904905 9.051487 10.303089 11.036135 10.437671 0.000000 4.986913 9.414929 4.872120 4.383410 2.472912 10.948022 5.455426 3.060112 6.837641 4.362847 5.380535 4.459487 3.160248 1.431878 7.264399 7.984133 8.655325 9.605150 9.275572 2.464353 0.000000 6.258331 12.118010 2.750533 3.695700 3.755427 13.485215 7.806254 5.010423 9.266198 6.162572 7.442006 6.915801 5.513345 2.487719 9.874032 10.253053 11.275261 12.114214 11.616239 1.424596 2.822622 0.000000 6.310806 10.448568 5.022899 5.157765 3.748792 12.147803 6.786584 4.456933 8.125927 5.758880 6.774554 5.707404 4.455227 2.467793 8.432963 9.320968 9.801385 10.830703 10.582866 2.828414 1.402079 2.429143 0.000000 6.876105 11.771077 4.150972 4.898518 4.268847 13.376872 7.868055 5.285442 9.266938 6.550178 7.707691 6.836565 5.497123 2.878435 9.682355 10.387996 11.066825 12.037483 11.696866 2.464971 2.460112 1.401435 1.421393 0.000000 4.705743 11.946603 1.403352 1.271677 2.889554 12.842006 7.117088 4.279623 8.589321 5.032639 6.405821 6.583546 5.254876 2.531019 9.510940 9.289021 10.881427 11.454488 10.695355 1.466578 3.816606 2.500013 4.294111 3.795197 0.000000 1.478770 9.269404 6.139751 4.144331 3.262492 9.668156 4.624098 3.215200 5.793588 2.435671 3.363978 5.052041 4.497721 4.269653 6.894794 6.163260 8.073340 8.356572 7.465883 5.006948 5.052334 6.241849 6.256018 6.796614 4.902635 0.000000 8.903683 1.460925 13.079539 11.506215 8.924775 4.125054 5.267764 7.607990 4.331772 7.602891 6.571835 5.260068 6.510078 9.471269 2.904436 5.128679 2.457673 3.724583 4.893381 10.897803 8.864517 11.619959 9.758389 11.121158 11.747022 9.431740 0.000000 2.624734 6.425065 8.436377 6.240067 4.572557 6.392816 2.196931 3.443327 2.777274 2.143815 1.094714 3.435761 3.910059 5.860472 4.114649 2.768650 5.077803 5.092394 4.072700 7.006508 6.352914 8.301894 7.746129 8.639025 7.075924 3.436081 6.950618 0.000000 5.311689 4.820264 8.675117 7.166456 4.667971 6.338092 2.182318 3.439371 2.762218 3.893833 3.426110 1.095672 2.157607 5.255177 2.755909 4.084313 4.049176 5.072778 5.055753 6.616769 4.947149 7.466282 6.049655 7.238522 7.372619 6.129976 4.525893 4.355581 0.000000 4.624829 7.236137 6.403277 5.241352 2.786742 8.701562 3.454842 2.181126 4.703939 3.431713 3.907490 2.163870 1.093680 2.971211 5.073346 5.898552 6.438568 7.377850 7.114761 4.261241 2.685908 5.026227 3.798044 4.853971 5.173407 5.318281 6.808579 5.001573 2.464969 0.000000 2.428152 9.745849 3.818411 1.843195 1.038120 10.483385 4.792306 2.091048 6.246968 2.604249 3.977322 4.501784 3.353022 2.057338 7.264405 6.890131 8.605335 9.097349 8.299426 2.580578 3.364520 3.996284 4.520022 4.790674 2.437309 3.001603 9.695868 4.645814 5.443865 3.713104 0.000000 6.361127 2.775245 10.606430 8.948699 6.400229 4.596594 2.740388 5.051168 2.181166 5.031847 4.073262 2.739762 4.038894 7.066216 1.094367 3.428865 2.167182 3.460270 3.913363 8.495314 6.646835 9.346278 7.718482 9.021918 9.250553 6.964118 2.584479 4.614350 2.237838 4.526496 7.132155 0.000000 4.683732 5.311956 10.183535 7.996713 6.333563 4.631413 2.756343 5.076382 2.179929 4.045085 2.747833 4.086403 5.058608 7.599849 3.434601 1.095235 3.902945 3.441646 2.161868 8.776991 7.997532 10.056853 9.376121 10.337197 8.847963 5.656958 6.205855 2.240273 4.594717 6.048724 6.449370 4.342889 0.000000 7.113755 4.550917 12.647780 10.476736 8.719854 2.726910 4.708173 7.395325 3.455875 6.447389 5.078334 5.915039 7.132391 9.924526 3.915990 2.174455 3.435731 2.174237 1.096580 11.164474 10.158308 12.396047 11.493827 12.559876 11.306991 7.949855 5.857237 4.552425 6.065086 8.031351 8.907092 5.009927 2.483195 0.000000 4.867368 8.409362 5.861320 5.075768 2.720897 10.028467 4.712762 2.773425 6.015017 4.013837 4.813933 3.687837 2.563187 2.185420 6.326159 7.235204 7.701323 8.707848 8.471936 3.457878 1.092142 3.913731 2.160282 3.443055 4.706042 4.951479 7.828496 5.809073 4.117164 2.174997 3.730213 5.655572 7.361822 9.400167 0.000000 6.978619 13.174825 2.335980 3.947592 4.619821 14.488098 8.781621 5.944538 10.251712 7.026649 8.346579 7.926627 6.519128 3.464626 10.907171 11.187680 12.308027 13.111703 12.564782 2.162494 3.915735 1.093398 3.430849 2.174501 2.678197 6.939390 12.694500 9.163386 8.490325 6.042293 4.676328 10.405733 10.931908 13.309710 5.006729 0.000000 7.080887 10.328136 6.089173 6.234567 4.627665 12.214416 7.131009 5.117113 8.369076 6.405917 7.281894 5.987273 4.885646 3.452149 8.496599 9.644414 9.818371 10.944666 10.834633 3.924343 2.157824 3.423763 1.096254 2.184387 5.389643 6.976246 9.506784 8.269396 6.176639 4.162657 5.479065 7.678210 9.814980 11.798101 2.470954 4.342285 0.000000 7.957593 12.597781 4.777321 5.845563 5.362897 14.307560 8.881411 6.359466 10.254101 7.632768 8.771049 7.802655 6.494900 3.972466 10.594894 11.410482 11.964233 12.985207 12.699740 3.457172 3.449759 2.173262 2.191209 1.094074 4.672172 7.823895 11.865178 9.709513 8.128088 5.783169 5.867562 9.878811 11.393509 13.584226 4.342704 2.518504 2.523749 0.000000 9.647576 2.259275 14.761505 12.823521 10.563856 1.016345 6.282620 9.148354 4.820641 8.615318 7.264126 6.979892 8.384400 11.478720 3.996790 4.540772 2.598268 2.080391 3.374614 12.871377 11.252754 13.866993 12.387688 13.661919 13.387358 10.317476 3.640774 7.133695 6.581646 9.006479 11.066445 4.691278 5.496638 3.734337 10.291052 14.893521 12.367193 14.549943 0.000000 9.331208 3.677787 14.734310 12.657690 10.635829 1.014672 6.365356 9.240225 4.894057 8.484851 7.086853 7.324148 8.691236 11.704293 4.563927 4.113163 3.361833 2.102082 2.715478 13.038458 11.687850 14.157353 12.926642 14.121689 13.369060 10.062800 5.136753 6.729123 7.139546 9.447872 10.984585 5.505371 4.823216 2.543828 10.800234 15.137417 13.045139 15.078595 1.759088 0.000000 2.133065 8.742945 7.206278 5.239666 4.066004 9.080003 4.471097 3.712881 5.448691 2.753960 3.259164 5.093630 4.798259 5.051819 6.488526 5.762096 7.576110 7.819295 6.971587 5.929458 5.617149 7.105638 6.828232 7.514744 5.955121 1.107119 8.957652 3.130100 6.134508 5.701981 3.977944 6.607540 5.330569 7.445387 5.325752 7.861439 7.423010 8.521863 9.717021 9.461148 0.000000 2.067470 10.249559 6.051806 4.085536 3.925557 10.480931 5.584990 4.112668 6.710969 3.332508 4.249682 6.059494 5.463914 4.872453 7.878613 6.933460 9.016041 9.194642 8.210131 5.342134 5.809421 6.573408 6.931704 7.289808 4.961724 1.100412 10.474665 4.165093 7.148115 6.247322 3.407102 8.008391 6.305560 8.587508 5.852874 7.128565 7.724178 8.290314 11.180306 10.803520 1.809621 0.000000 2.143923 9.499236 5.554225 3.820127 2.757074 10.179741 4.888009 2.992135 6.170899 2.715226 3.827256 5.022950 4.247208 3.483908 7.133614 6.754388 8.391449 8.844299 8.079344 4.212679 4.171433 5.339754 5.286468 5.814161 4.320014 1.106886 9.491686 4.153428 6.051702 4.903090 2.680572 7.031885 6.372670 8.668419 4.152489 6.071503 5.999171 6.813851 10.752424 10.660780 1.809312 1.806771 0.000000 8.471659 2.129094 12.650467 11.106357 8.478173 4.658149 5.024535 7.195489 4.256300 7.200287 6.243616 5.003654 6.165374 8.973204 2.895080 5.186447 2.782449 4.102660 5.129211 10.413531 8.301174 11.102919 9.171340 10.561465 11.311273 8.846993 1.107621 6.639251 4.386082 6.487978 9.279213 2.370998 6.226208 6.134272 7.231975 12.189983 8.883041 11.293557 4.273677 5.654824 8.322884 9.905853 8.845970 0.000000 8.699439 2.128564 12.511978 11.025806 8.462892 4.649605 5.015049 7.186461 4.246578 7.337466 6.401971 4.773360 5.975566 8.952189 2.883646 5.177481 2.770870 4.092757 5.119779 10.346571 8.339057 11.033219 9.198610 10.530597 11.214136 9.334448 1.107642 6.916417 3.888918 6.151966 9.257494 2.388848 6.207081 6.121352 7.345860 12.093022 8.958399 11.259021 4.265445 5.649948 8.984278 10.385701 9.342398 1.808917 0.000000 9.996440 2.050352 14.106896 12.577001 9.979955 4.518279 6.367667 8.680407 5.400206 8.698283 7.666707 6.332252 7.555441 10.475768 3.977499 6.108240 3.339811 4.427920 5.716170 11.897227 9.802357 12.565135 10.624997 12.000658 12.786183 10.495335 1.100258 8.020718 5.554223 7.792956 10.770137 3.678893 7.197557 6.601112 8.759545 13.642394 10.298867 12.696891 3.816406 5.489826 9.994084 11.540615 10.538798 1.804817 1.805346 0.000000 6.100746 13.754912 0.994457 2.342180 4.759123 14.492072 8.846477 6.099702 10.288908 6.676167 8.031612 8.399932 7.111600 4.475125 11.294681 10.854506 12.639221 13.114264 12.254420 3.248823 5.701059 3.738135 5.964142 5.139497 1.953722 6.269279 13.617642 8.579332 9.194340 7.031759 4.107886 11.101913 10.295075 12.769920 6.637858 3.301859 7.041466 5.766918 15.092355 14.953028 7.364646 6.026902 5.827426 13.215921 13.067170 14.665804 0.000000 C21H20N2O4 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 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:27,26,24,23,22,21,16,12,19,13,15,11,9,7,20,18,14,8,17,10,25,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:47OOOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7;s1s8;s7s10;s7;s8s12;s5;s9;s9;s2s15;s6s17;s16s18;s14;s14;s20;s21;s22s23;s3s4s20;s1;s2;s11;s12;s13;s5;s15;s16;s19;s21;s22;s23;s24;s6;s6;s26;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4362499 0.0702912 0.0627231 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= 20503 NPrTT= 105738 LenC2= 15781 LenP2D= 48284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.67058711179 -1220.81224243824 -0.141655326446 -1220.93421621339 -0.121973775156 -1220.00277614609 0.931440067307 -1220.99741712243 -0.994640976344 -1221.07456262469 -0.077145502255 -1221.08724549868 -0.012682873992 -1221.08822519424 -0.000979695561 -1221.08834476427 -0.000119570033 -1221.08836439606 -0.000019631786 -1221.08841804600 -0.000053649943 -1221.08842954336 -0.000011497359 -1221.08842439080 0.000005152559 -1221.08843010332 -0.000005712521 -1221.08843033828 -0.000000234955 -1221.08843033980 -0.000000001519 -1221.08843033992 -0.000000000118 -1221.08843033995 -0.000000000035 -1221.08843033998 -0.000000000029 -1221.08843034 19 1.215153543936e+03 -7.341946588882e+03 2.659205395328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 1.96D+03 2.59D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.67D+02 2.82D+00. 141 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.22D+00 8.18D-02. 141 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 7.25D-04 1.67D-03. 109 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.23D-07 2.25D-05. 18 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.03D-11 2.29D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.16D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 694 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.116 -23.596 284.752 1.269 10.762 131.094 994.972 -44.347 602.369 11.603 31.454 211.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7167S 2018-02-22T05:47:25.000+01:00 -18.80627 -18.79443 -18.77272 -18.76303 -14.02411 -14.00236 -10.03419 -9.96584 -9.95515 -9.95376 -9.95266 -9.94664 -9.94606 -9.93748 -9.92466 -9.91663 -9.91297 -9.91115 -9.90767 -9.90506 -9.90373 -9.90263 -9.90077 -9.89920 -9.89869 -9.89572 -9.89328 -1.01217 -0.96797 -0.94812 -0.92968 -0.87066 -0.83559 -0.78447 -0.77267 -0.75291 -0.70633 -0.69704 -0.68153 -0.67569 -0.67152 -0.64873 -0.62653 -0.61827 -0.60213 -0.57598 -0.56005 -0.55371 -0.53803 -0.52752 -0.51633 -0.48606 -0.48291 -0.47697 -0.47051 -0.46287 -0.45635 -0.43929 -0.42496 -0.41943 -0.41426 -0.41187 -0.40721 -0.40326 -0.39645 -0.39631 -0.39467 -0.38885 -0.38148 -0.38013 -0.37606 -0.36709 -0.35473 -0.35017 -0.34720 -0.34313 -0.33208 -0.32658 -0.32336 -0.31924 -0.30966 -0.30251 -0.29556 -0.28760 -0.28322 -0.27438 -0.27236 -0.26439 -0.23568 -0.23516 -0.22656 -0.22158 -0.21257 -0.20189 -0.17832 -0.15289 -0.08528 -0.05171 -0.03511 -0.02380 -0.01969 0.00442 0.01550 0.03424 0.04320 0.04869 0.07976 0.08413 0.08965 0.09418 0.10129 0.10750 0.10964 0.11708 0.12361 0.12806 0.13237 0.13411 0.13995 0.14199 0.14882 0.15512 0.15957 0.16543 0.16648 0.16796 0.16996 0.17482 0.17928 0.18126 0.19382 0.19622 0.20031 0.20189 0.20374 0.21123 0.22260 0.22865 0.23422 0.23904 0.24113 0.24854 0.25440 0.25643 0.26605 0.26742 0.27362 0.27651 0.27734 0.28682 0.29009 0.29488 0.29864 0.30058 0.30426 0.30939 0.31261 0.32136 0.33119 0.34113 0.34465 0.34916 0.35237 0.35863 0.36178 0.36266 0.36798 0.37118 0.37671 0.38115 0.38721 0.38914 0.39142 0.39476 0.39617 0.40037 0.40382 0.41031 0.41230 0.41439 0.42406 0.42697 0.42987 0.43275 0.44680 0.44730 0.45069 0.46142 0.46750 0.47295 0.47584 0.48246 0.48730 0.49474 0.50282 0.51460 0.52564 0.52985 0.53335 0.53725 0.54907 0.56359 0.56997 0.58107 0.59109 0.60397 0.60739 0.62032 0.62245 0.63070 0.63876 0.64612 0.65130 0.65495 0.66513 0.67191 0.68945 0.69680 0.70007 0.70352 0.71809 0.75510 0.76824 0.77414 0.78709 0.79335 0.79685 0.81555 0.82294 0.83425 0.83823 0.87162 0.88411 0.89185 0.90473 0.91428 0.92269 0.93546 0.94146 0.95018 0.95367 0.95962 0.96162 0.97728 0.98498 1.00629 1.02966 1.03081 1.04263 1.04604 1.05099 1.06808 1.07070 1.08113 1.08743 1.09724 1.10533 1.11107 1.12975 1.13400 1.15207 1.15978 1.17586 1.18896 1.20751 1.21214 1.22905 1.24229 1.26116 1.28415 1.29112 1.33192 1.35192 1.37376 1.43722 1.46762 1.48170 1.49165 1.54934 1.62497 1.72062 1.75921 1.79320 22.25980 22.30466 22.44080 22.49052 22.51314 22.52689 22.56335 22.57114 22.58435 22.59273 22.59990 22.65005 22.66144 22.67336 22.69012 22.72253 22.73315 22.73711 22.77404 22.78742 22.82023 31.50114 31.55932 41.46801 41.54820 41.55886 41.56972 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 43 44 45 46 47 O O O O N N C C C C 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 H H H H H -0.299227 -0.307413 -0.440056 -0.312268 -0.499919 -0.680512 0.398597 0.279120 0.396473 0.110201 -0.517075 -0.436198 -0.378709 0.323276 -0.515940 -0.414999 0.179154 0.311535 -0.406592 0.050470 -0.376437 -0.300352 -0.222915 -0.261515 0.134781 -0.522039 -0.531055 0.254397 0.230504 0.263296 0.396451 0.242868 0.233621 0.219107 0.270529 0.274043 0.226980 0.232710 0.335832 0.302223 0.219890 0.237972 0.229409 0.223648 0.222354 0.239768 0.384012 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 23 24 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.299227 -0.307413 -0.056045 -0.312268 -0.103469 -0.042457 0.398597 0.279120 0.396473 0.110201 -0.262677 -0.205694 -0.115412 0.323276 -0.273073 -0.181378 0.179154 0.311535 -0.187485 0.050470 -0.105908 -0.026309 0.004066 -0.028805 0.134781 0.165232 0.154715 0.00000 9.92044929e-01 1.05456149e+00 7.04555416e-01 5.64115815e+02 -2.35956182e+01 2.84752416e+02 1.26942017e+00 1.07620696e+01 1.31093944e+02 -6.2164 -3.4096 -0.0009 -0.0002 0.0006 2.5137 19.7941 22.3655 34.0556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6572 22.3508 34.0434 40.4912 55.5736 74.5986 90.4185 92.1245 98.2394 129.8978 141.9208 153.3872 159.0522 164.2671 183.9910 199.7987 216.6752 239.4170 257.9803 275.5567 282.0921 295.9046 316.1335 339.7134 362.1346 384.2831 393.5251 400.0388 425.8315 444.4979 466.3359 482.3322 484.6712 506.0932 513.6492 517.8379 524.7029 535.4014 571.6842 582.1776 595.2272 603.7090 637.9787 656.4382 670.4781 682.2892 727.3591 733.8545 740.8987 750.4683 764.7120 772.6124 795.3377 809.6047 819.0198 826.3612 845.0058 854.0333 871.9210 877.7537 892.5787 903.0124 926.6745 949.0744 966.0619 973.2567 990.0900 1003.6290 1004.7635 1023.4941 1041.8549 1046.1159 1105.5043 1111.2257 1113.5526 1115.3680 1150.8273 1152.8630 1155.5588 1164.1966 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