Gaussian 09 GINC-KIMIK2030 CBGUSER 000003895 EM64L-G09RevD.01 12-Apr-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 346.22839999999974 0 1 AuxInfo=1/0/N:23,24,25,26,16,17,21,22,13,19,12,7,8,10,11,9,18,14,15,20,27,6,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46OOOOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s1s10;s2s11;s10;s11;s12;s13;s3s18s19;s14;s15;s16;s17;s21s23;s22s24;s4s5s18;s7;s7;s8;s8;s12;s13;s16;s17;s19;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13657.inp" -scrdir="/scratch/" chk=000003895.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 000003895 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 14 43 15 44 20 45 27 46 27 7 8 9 10 28 29 11 30 31 12 13 14 16 15 17 18 32 19 33 21 22 23 34 24 35 20 27 20 36 25 37 26 38 25 39 26 40 41 42 1.3626 0.9724 1.3626 0.9725 1.3629 0.9726 1.3604 0.981 1.2342 1.4493 1.4495 1.4105 1.5014 1.0975 1.0985 1.5013 1.0976 1.0984 1.3949 1.3947 1.3908 1.3908 1.3907 1.3908 1.3948 1.0876 1.3948 1.0868 1.3948 1.395 1.3949 1.0864 1.395 1.0864 1.3951 1.4564 1.395 1.0867 1.3949 1.0868 1.3948 1.0867 1.3946 1.0861 1.3948 1.0861 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 20 27 7 7 8 6 6 6 10 10 28 6 6 6 11 11 30 6 6 12 7 7 14 8 8 15 9 9 18 9 9 19 1 1 10 2 2 11 10 10 23 11 11 24 12 12 20 13 13 20 3 3 18 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 4 4 5 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 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 27 27 27 43 44 45 46 8 9 9 10 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 16 16 15 17 17 18 32 32 19 33 33 10 21 21 11 22 22 23 34 34 24 35 35 20 27 27 20 36 36 18 19 19 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 5 18 18 109.0654 109.0631 109.0719 111.8551 119.1585 120.4207 120.4177 111.9762 111.551 110.3272 110.3333 108.8408 103.4546 111.9744 111.622 110.3656 110.315 108.7734 103.4276 119.983 120.0129 120.0041 120.4455 118.9684 120.5861 120.4441 118.9656 120.5902 120.0048 119.2888 120.6871 120.0018 120.9925 119.0025 121.0519 119.2436 119.7045 121.0576 119.2433 119.6991 119.7006 121.1125 119.1869 119.7036 121.1042 119.1921 119.992 119.1687 120.8393 120.003 119.1983 120.7984 120.8823 119.1233 119.9944 120.0028 120.7883 119.2089 120.0072 120.7791 119.2137 120.0048 119.9984 119.9968 120.0017 120.0075 119.9908 120.0012 120.0066 119.9922 119.9981 120.0082 119.9937 122.2564 112.3976 125.3461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 44 45 45 46 46 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 28 28 29 29 6 6 30 30 31 31 6 6 13 13 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 9 9 32 32 9 9 33 33 1 1 10 10 2 2 11 11 10 10 34 34 11 11 35 35 12 12 27 27 12 12 20 20 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 15 15 20 20 27 27 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 27 27 27 27 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 10 21 11 22 18 19 5 18 10 28 29 10 28 29 11 30 31 11 30 31 12 13 12 13 14 16 14 16 14 16 15 17 15 17 15 17 18 32 18 32 19 33 19 33 1 21 1 21 23 34 23 34 2 22 2 22 24 35 24 35 20 27 20 27 20 36 20 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 3 19 3 19 4 5 4 5 3 18 3 18 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 42 179.5897 -0.4222 179.606 -0.3964 -179.9768 -0.0796 -0.0446 -179.9869 -97.351 138.4378 24.0392 82.0061 -42.2051 -156.6037 -98.6322 137.1281 22.6976 82.0107 -42.229 -156.6594 -119.9136 60.0059 59.4354 -120.6452 -90.0081 90.0018 34.88 -145.1102 147.7493 -32.2408 -90.0083 89.9961 34.9575 -145.0381 147.7485 -32.2471 179.9153 1.4994 -0.0042 -178.4201 -179.9055 0.7568 0.014 -179.3238 -0.009 -179.997 179.9809 -0.0071 179.9967 0.0799 0.0066 -179.9101 -0.0054 179.997 179.9901 -0.0075 179.9897 0.0601 -0.0059 -179.9355 -0.004 179.9366 178.3894 -1.67 -0.0156 -179.8365 179.3353 -0.4856 -179.9796 0.0286 0.0086 -179.9832 -179.9785 0.0158 0.0191 -179.9866 -0.0078 -179.9875 179.9106 -0.0691 0.0077 -179.9875 179.9386 -0.0565 179.8987 0.0024 -0.0409 -179.9372 -30.0589 150.0008 149.8812 -30.0591 -179.8907 0.0074 -0.0727 179.8254 -0.0098 -179.9951 179.9821 -0.0032 -0.0174 179.9938 179.9883 -0.0006 0.0094 179.9947 179.9892 -0.0255 0.004 179.9928 179.9992 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 17228 LenP2D= 53448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.77D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00249 0.00542 0.00720 0.00988 0.01243 0.01525 0.01604 0.01628 0.01896 0.01941 0.02016 0.02088 0.02133 0.02148 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02161 0.02165 0.02167 0.02170 0.02174 0.02179 0.02187 0.02193 0.02200 0.02207 0.02218 0.02239 0.02300 0.02334 0.02481 0.02699 0.06095 0.06393 0.06467 0.06640 0.08174 0.10364 0.10613 0.13902 0.14226 0.15127 0.15211 0.15517 0.15982 0.15997 0.16001 0.16002 0.16003 0.16017 0.16029 0.16042 0.16059 0.16122 0.16204 0.16382 0.21379 0.21550 0.21999 0.22092 0.22321 0.22570 0.22852 0.23303 0.23740 0.24255 0.24543 0.24751 0.24919 0.25021 0.25156 0.25230 0.25759 0.27311 0.28887 0.31711 0.33127 0.33764 0.33860 0.33999 0.34388 0.34866 0.35111 0.35195 0.35218 0.35225 0.35242 0.35266 0.35269 0.35289 0.35362 0.35734 0.36381 0.36588 0.37690 0.38600 0.40712 0.42126 0.42214 0.42338 0.42890 0.43612 0.44233 0.44786 0.45306 0.46334 0.46467 0.46526 0.46534 0.46608 0.46841 0.46943 0.47089 0.48118 0.49082 0.50897 0.51477 0.52670 0.52729 0.52819 0.52873 0.53751 0.54648 0.60313 0.66766 0.90828 RFO step: Lambda=-1.15930989D-07. 1 2 0.00124427 0.00000076 0.00000040 0.00000007 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 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 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 2.65927 1.86920 2.65231 1.86931 2.65259 1.87294 2.69023 1.87941 2.36911 2.79297 2.78958 2.67237 2.89331 2.07986 2.09739 2.89508 2.08095 2.09726 2.68614 2.70259 2.68570 2.67436 2.68708 2.67366 2.68650 2.05757 2.65377 2.06199 2.67243 2.67349 2.67256 2.07277 2.67266 2.07334 2.69465 2.80224 2.67284 2.07642 2.66936 2.07551 2.66892 2.07531 2.66870 2.06889 2.66909 2.06892 2.07003 2.07011 1.93927 1.94785 1.91082 1.86485 2.00892 2.13693 2.13643 2.01085 1.89606 1.89373 1.92293 1.87328 1.86102 2.02221 1.89431 1.89442 1.91864 1.86901 1.85830 2.12994 2.12119 2.03205 2.13177 2.10330 2.04805 2.13357 2.10010 2.04909 2.14555 2.10847 2.02813 2.11652 2.10112 2.06410 2.03875 2.12355 2.12067 2.03396 2.13021 2.11891 2.12966 2.06450 2.08902 2.12997 2.06372 2.08947 2.08047 2.08176 2.12079 2.12459 2.07446 2.08383 2.09732 2.11912 2.06674 2.09099 2.09635 2.09577 2.09165 2.09518 2.09629 2.08476 2.09790 2.10053 2.08406 2.09845 2.10068 2.09200 2.08801 2.10315 2.09256 2.08793 2.10269 2.08580 1.95218 2.24521 3.06216 -0.10169 -3.11546 0.01147 3.13638 -0.00266 -0.00771 3.13155 -1.08228 3.03440 1.01765 2.10396 -0.06255 -2.07930 -1.03609 3.07939 1.06641 2.06088 -0.10683 -2.11981 2.79484 -0.35171 -0.29886 2.83777 -1.22693 1.92748 0.92540 -2.20337 2.94517 -0.18360 -1.09883 2.07494 1.05621 -2.05320 3.06818 -0.04123 3.12494 -0.06766 -0.01194 3.07865 3.13152 -0.06891 -0.01477 3.06799 -0.03268 3.13113 3.09648 -0.02290 -3.13891 0.00584 0.01491 -3.12353 0.00086 -3.12618 3.11116 -0.01588 3.11772 -0.01632 0.00678 -3.12726 0.02697 -3.13374 -3.06580 0.05668 0.02667 3.14154 -3.05730 0.05757 -3.10546 0.02309 0.01283 3.14138 -3.11400 0.01595 0.01223 -3.14101 0.00315 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-0.00011 -0.00002 -0.00007 -0.00013 -0.00012 -0.00018 -0.00128 -0.00121 -0.00124 -0.00117 0.00005 0.00011 0.00014 0.00020 -0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00004 -0.00002 -0.00009 0.00005 0.00008 0.00000 0.00003 0.00005 0.00012 -0.00003 0.00003 0.00013 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00046 0.00002 -0.00011 -0.00007 0.00008 -0.00021 -0.00003 0.00005 -0.00002 -0.00005 0.00003 -0.00004 -0.00001 -0.00005 -0.00020 0.00014 -0.00012 0.00004 -0.00001 0.00001 0.00004 0.00004 0.00007 0.00004 -0.00010 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00005 -0.00001 -0.00009 0.00000 -0.00005 0.00000 0.00008 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00011 -0.00005 -0.00002 -0.00018 -0.00010 0.00005 0.00002 0.00009 0.00000 0.00001 -0.00007 -0.00003 -0.00001 -0.00004 -0.00007 -0.00017 0.00018 -0.00003 0.00014 -0.00005 0.00000 0.00005 0.00013 -0.00010 -0.00003 0.00014 -0.00014 0.00000 -0.00007 -0.00002 0.00010 0.00002 -0.00001 -0.00001 0.00004 -0.00008 0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00004 0.00003 0.00011 -0.00013 -0.00007 -0.00009 0.00015 -0.00009 0.00005 0.00004 0.00002 -0.00006 0.00004 0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00004 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00017 0.00005 0.00012 -0.00033 -0.00048 0.00145 0.00169 0.00057 0.00066 -0.00016 -0.00026 -0.00043 -0.00040 -0.00040 0.00023 0.00026 0.00026 -0.00003 -0.00018 -0.00022 -0.00069 -0.00084 -0.00088 0.00008 -0.00033 0.00079 0.00038 0.00133 0.00163 0.00133 0.00163 0.00127 0.00158 -0.00057 -0.00056 -0.00055 -0.00054 -0.00031 -0.00030 0.00003 0.00021 0.00043 0.00061 -0.00003 -0.00019 -0.00042 -0.00059 0.00043 0.00058 0.00014 0.00029 -0.00046 -0.00050 -0.00018 -0.00022 0.00050 0.00027 0.00049 0.00026 -0.00011 -0.00010 -0.00011 -0.00009 -0.00007 0.00001 -0.00024 -0.00016 0.00007 -0.00002 0.00023 0.00014 -0.00003 -0.00011 -0.00019 -0.00027 -0.00044 -0.00041 -0.00019 -0.00017 -0.00003 -0.00007 0.00001 -0.00003 -0.00010 -0.00009 -0.00012 -0.00011 -0.00021 -0.00030 -0.00029 -0.00038 -0.00099 -0.00111 -0.00091 -0.00103 0.00021 0.00030 0.00030 0.00040 -0.00003 -0.00007 0.00005 0.00001 -0.00003 -0.00007 -0.00005 -0.00009 0.00014 0.00018 0.00018 0.00022 0.00017 0.00021 0.00016 0.00020 2.65941 1.86920 2.65230 1.86930 2.65261 1.87293 2.69069 1.87943 2.36900 2.79290 2.78966 2.67216 2.89329 2.07990 2.09737 2.89504 2.08098 2.09723 2.68612 2.70254 2.68550 2.67450 2.68697 2.67370 2.68648 2.05758 2.65382 2.06202 2.67250 2.67353 2.67246 2.07278 2.67263 2.07334 2.69466 2.80221 2.67279 2.07640 2.66927 2.07550 2.66887 2.07531 2.66878 2.06888 2.66912 2.06892 2.07002 2.07010 1.93917 1.94781 1.91080 1.86467 2.00882 2.13698 2.13646 2.01094 1.89605 1.89375 1.92286 1.87325 1.86101 2.02216 1.89424 1.89426 1.91882 1.86898 1.85844 2.12989 2.12119 2.03210 2.13190 2.10320 2.04802 2.13371 2.09996 2.04909 2.14548 2.10844 2.02823 2.11654 2.10110 2.06409 2.03878 2.12346 2.12071 2.03400 2.13018 2.11892 2.12967 2.06447 2.08904 2.12997 2.06375 2.08944 2.08050 2.08187 2.12065 2.12453 2.07437 2.08398 2.09723 2.11917 2.06678 2.09101 2.09629 2.09582 2.09168 2.09512 2.09632 2.08476 2.09792 2.10050 2.08406 2.09840 2.10072 2.09196 2.08805 2.10314 2.09253 2.08794 2.10271 2.08562 1.95223 2.24533 3.06183 -0.10217 -3.11401 0.01316 3.13694 -0.00200 -0.00787 3.13129 -1.08271 3.03400 1.01725 2.10419 -0.06229 -2.07904 -1.03611 3.07922 1.06619 2.06019 -0.10766 -2.12069 2.79492 -0.35204 -0.29807 2.83815 -1.22560 1.92911 0.92673 -2.20174 2.94644 -0.18203 -1.09940 2.07438 1.05566 -2.05374 3.06787 -0.04153 3.12496 -0.06745 -0.01151 3.07926 3.13149 -0.06910 -0.01519 3.06740 -0.03225 3.13172 3.09662 -0.02261 -3.13937 0.00534 0.01473 -3.12375 0.00136 -3.12591 3.11165 -0.01562 3.11760 -0.01642 0.00668 -3.12735 0.02690 -3.13373 -3.06604 0.05652 0.02674 3.14152 -3.05708 0.05771 -3.10549 0.02298 0.01265 3.14112 -3.11444 0.01554 0.01204 -3.14117 0.00312 -3.13922 3.14155 -0.00079 0.00583 -3.13580 3.13975 -0.00188 3.12893 -0.01524 0.00681 -3.13736 0.01109 -3.13322 3.13320 -0.01111 3.12817 -0.01082 0.01353 -3.12546 0.00600 3.13929 -3.12247 0.01082 0.00099 3.13763 -3.12898 0.00766 -0.01370 3.13627 3.12864 -0.00458 -0.00971 3.13687 3.13191 -0.00469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000017 0.008486 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.024578e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 14 43 15 44 20 45 27 46 27 7 8 9 10 28 29 11 30 31 12 13 14 16 15 17 18 32 19 33 21 22 23 34 24 35 20 27 20 36 25 37 26 38 25 39 26 40 41 42 1.4072 0.9891 1.4035 0.9892 1.4037 0.9911 1.4236 0.9945 1.2537 1.478 1.4762 1.4142 1.5311 1.1006 1.1099 1.532 1.1012 1.1098 1.4214 1.4301 1.4212 1.4152 1.4219 1.4148 1.4216 1.0888 1.4043 1.0912 1.4142 1.4148 1.4143 1.0969 1.4143 1.0972 1.4259 1.4829 1.4144 1.0988 1.4126 1.0983 1.4123 1.0982 1.4122 1.0948 1.4124 1.0948 1.0954 1.0955 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 20 27 7 7 8 6 6 6 10 10 28 6 6 6 11 11 30 6 6 12 7 7 14 8 8 15 9 9 18 9 9 19 1 1 10 2 2 11 10 10 23 11 11 24 12 12 20 13 13 20 3 3 18 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 4 4 5 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 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 27 27 27 43 44 45 46 8 9 9 10 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 16 16 15 17 17 18 32 32 19 33 33 10 21 21 11 22 22 23 34 34 24 35 35 20 27 27 20 36 36 18 19 19 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 5 18 18 111.1122 111.6036 109.4818 106.848 115.1028 122.437 122.4086 115.2132 108.636 108.5028 110.1757 107.3311 106.6286 115.8639 108.5359 108.5425 109.9299 107.0861 106.4728 122.0367 121.5351 116.4277 122.1412 120.5103 117.3446 122.2444 120.3269 117.4043 122.9307 120.8062 116.2032 121.2677 120.3853 118.264 116.8115 121.6703 121.5056 116.5375 122.0523 121.4048 122.0204 118.2871 119.6922 122.0384 118.2422 119.718 119.2023 119.2762 121.5121 121.7302 118.8575 119.3947 120.1677 121.4167 118.4154 119.805 120.1118 120.079 119.8429 120.0452 120.1086 119.448 120.2006 120.3514 119.4078 120.2323 120.36 119.8626 119.6342 120.5015 119.8948 119.6293 120.4753 119.5073 111.8514 128.6411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 43 43 44 44 45 45 46 46 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 28 28 29 29 6 6 30 30 31 31 6 6 13 13 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 9 9 32 32 9 9 33 33 1 1 10 10 2 2 11 11 10 10 34 34 11 11 35 35 12 12 27 27 12 12 20 20 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 15 15 20 20 27 27 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 27 27 27 27 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 10 21 11 22 18 19 5 18 10 28 29 10 28 29 11 30 31 11 30 31 12 13 12 13 14 16 14 16 14 16 15 17 15 17 15 17 18 32 18 32 19 33 19 33 1 21 1 21 23 34 23 34 2 22 2 22 24 35 24 35 20 27 20 27 20 36 20 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 3 19 3 19 4 5 4 5 3 18 3 18 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 175.449 -5.8263 -178.5028 0.6573 179.7012 -0.1523 -0.4417 179.4244 -62.0099 173.8581 58.3068 120.548 -3.584 -119.1353 -59.3634 176.4362 61.101 118.0795 -6.1209 -121.4561 160.1327 -20.1514 -17.1236 162.5923 -70.298 110.4367 53.0214 -126.2439 168.7456 -10.5197 -62.9586 118.8853 60.5163 -117.6398 175.7937 -2.3624 179.0456 -3.8768 -0.684 176.3936 179.4226 -3.9483 -0.8463 175.7827 -1.8724 179.4007 177.415 -1.3119 -179.8461 0.3347 0.8543 -178.965 0.049 -179.1169 178.2563 -0.9096 178.632 -0.9353 0.3886 -179.1786 1.545 -179.5499 -175.6575 3.2476 1.5279 179.9971 -175.1706 3.2986 -177.9296 1.323 0.7354 179.988 -178.4189 0.914 0.7007 -179.9664 0.1804 -179.8601 179.9972 -0.0434 0.3398 -179.6627 179.9009 -0.1016 179.2861 -0.856 0.4064 -179.7358 0.6924 -179.4568 179.5713 -0.5779 179.2189 -0.6371 0.7577 -179.0983 0.3459 179.872 -178.907 0.6191 0.0581 179.7768 -179.2743 0.4444 -0.7932 179.6848 179.2474 -0.2746 -0.5664 179.7173 179.4361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.22839999999974 AuxInfo=1/0/N:23,24,25,26,16,17,21,22,13,19,12,7,8,10,11,9,18,14,15,20,27,6,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46OOOOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s1s10;s2s11;s10;s11;s12;s13;s3s18s19;s14;s15;s16;s17;s21s23;s22s24;s4s5s18;s7;s7;s8;s8;s12;s13;s16;s17;s19;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491820 0.000000 5.441601 5.449752 0.000000 6.028529 4.479501 4.090060 0.000000 5.906489 5.914184 2.757379 2.272942 0.000000 3.457397 3.457427 5.563014 4.973867 5.978861 0.000000 2.857236 4.844587 6.417213 6.138754 6.921285 1.449339 0.000000 4.838274 2.857244 6.422266 5.122048 6.582956 1.449467 2.499728 0.000000 3.253413 3.253395 4.152529 4.100620 4.767350 1.410496 2.481998 2.482072 0.000000 2.397043 5.842303 6.811696 6.134913 6.854489 2.446137 1.501439 3.372868 3.221003 0.000000 5.850829 2.397083 6.812397 5.966038 7.379695 2.446136 3.384327 1.501343 3.221017 4.586291 0.000000 3.771603 3.370759 3.667144 2.731412 3.569953 2.429360 3.549912 3.091953 1.394913 3.846338 4.011415 0.000000 3.382123 3.784374 3.653354 4.918361 5.068588 2.429515 3.096478 3.554785 1.394669 4.018404 3.855747 2.415898 0.000000 1.362581 6.559540 6.358467 6.086377 6.371163 3.286172 2.510926 4.448184 3.529546 1.390765 5.660073 3.946480 4.102141 0.000000 6.568843 1.362578 6.360383 5.667759 7.057474 3.286114 4.459842 2.510800 3.529498 5.658713 1.390735 4.092461 3.959319 6.567997 0.000000 3.665895 6.399386 7.954149 6.646850 7.655400 3.266736 2.492287 3.683412 4.259453 1.390825 4.971247 4.691938 5.244814 2.416010 6.159783 0.000000 6.416880 3.665937 7.950514 7.331711 8.686423 3.266623 3.699830 2.492159 4.259382 4.979907 1.390814 5.239160 4.700126 6.171139 2.416024 5.251550 0.000000 4.326602 3.984686 2.399037 2.341334 2.392531 3.705160 4.740501 4.408743 2.416061 4.998743 5.128499 1.394847 2.789858 4.802301 4.925401 5.937347 6.380132 0.000000 3.991380 4.340313 2.377794 4.713072 4.320982 3.705192 4.411050 4.744850 2.415814 5.132190 5.007707 2.789672 1.394848 4.930843 4.815421 6.383179 5.945449 2.416157 0.000000 4.424080 4.429057 1.362876 3.585936 2.947441 4.200259 5.089270 5.090663 2.789764 5.546244 5.549347 2.416029 2.416082 5.237545 5.242165 6.679737 6.682573 1.395055 1.394962 0.000000 2.378869 7.673392 7.170205 6.558700 6.770110 4.513094 3.789564 5.519631 4.730570 2.408774 6.844344 4.860293 5.381811 1.394804 7.767413 2.789661 7.368137 5.608263 6.065666 6.167522 0.000000 7.691194 2.379006 7.168361 6.851610 8.142496 4.513097 5.535595 3.789553 4.730600 6.848625 2.408826 5.372169 4.874340 7.774711 1.394969 7.361029 2.789681 6.060051 5.623518 6.173054 9.026035 0.000000 4.152168 7.537052 8.616799 7.081892 7.990419 4.499059 3.777335 4.924330 5.297541 2.408882 6.286802 5.482902 6.296391 2.789669 7.425568 1.394923 6.617222 6.606234 7.295460 7.431340 2.415796 8.672389 0.000000 7.562008 4.152317 8.610625 8.280955 9.588863 4.499062 4.944023 3.777289 5.297621 6.299534 2.408958 6.289783 5.493271 7.442645 2.789821 6.619835 1.394979 7.291867 6.617092 7.435343 8.684959 2.415852 7.991278 0.000000 3.653938 8.109946 8.265750 7.040776 7.580470 5.008941 4.282812 5.718198 5.493802 2.781454 7.112576 5.555804 6.353956 2.415955 8.144514 2.415894 7.559194 6.460940 7.158785 7.206647 1.394861 9.426102 1.394643 8.925344 0.000000 8.134663 3.654069 8.260181 8.072754 9.347161 5.008994 5.737609 4.282833 5.493896 7.122904 2.781571 6.345627 5.568682 8.159295 2.416130 7.558077 2.416020 7.154050 6.474876 7.211759 9.434922 1.394836 8.920258 1.394776 9.773223 0.000000 5.354058 4.774082 2.842344 1.360428 1.234204 4.888088 5.938636 5.387323 3.741854 5.970875 6.190136 2.459062 4.246176 5.692559 5.900818 6.729461 7.513183 1.456422 3.755657 2.480012 6.230658 7.041402 7.190343 8.438575 6.962066 8.232632 0.000000 2.551185 5.272920 6.207273 6.626964 7.096275 2.115116 1.097513 3.335383 2.696272 2.145703 3.927740 3.924746 2.785007 2.677219 4.861737 3.336065 4.130136 4.901484 4.046637 4.950805 4.039516 5.792009 4.503328 5.193412 4.782656 5.934313 6.214814 0.000000 3.832528 5.137929 7.396255 6.971482 7.923715 2.100806 1.098491 2.592080 3.364219 2.127501 3.222636 4.454428 3.934193 3.344413 4.486351 2.611778 3.142034 5.703261 5.306772 6.057054 4.494316 5.424017 3.979488 4.378014 4.745965 5.379639 6.889419 1.724020 0.000000 5.255750 2.551640 6.220288 4.295636 6.006875 2.116153 3.330153 1.097588 2.697681 3.905323 2.145447 2.780026 3.931326 4.836845 2.677153 4.101255 3.335573 4.044627 4.907816 4.953726 5.759781 4.039489 5.157693 4.502912 5.897356 4.782437 4.781457 4.192219 3.579459 0.000000 5.128002 3.832176 7.402252 5.844458 7.387076 2.101318 2.588116 1.098391 3.364708 3.207717 2.126480 3.932120 4.457456 4.471556 3.343535 3.121662 2.610440 5.305784 5.706045 6.058177 5.405289 4.493342 4.355324 3.978158 5.357625 4.744815 6.202335 3.579231 2.347792 1.723681 0.000000 4.190807 3.578014 4.556867 2.454214 3.836496 2.646149 3.741438 2.951342 2.147787 3.782846 4.103232 1.087588 3.396515 4.019199 4.308217 4.325596 5.346545 2.162607 3.876972 3.406147 4.735537 5.670069 4.998252 6.494200 5.180771 6.629966 2.681116 4.367549 4.545108 2.364308 3.599917 0.000000 3.595470 4.233490 4.519511 5.976427 6.136700 2.675589 2.984985 3.782117 2.165008 4.134207 3.832822 3.407365 1.086814 4.333152 4.069106 5.378919 4.374440 3.876515 2.144007 3.394132 5.693467 4.785195 6.524755 5.047627 6.656862 5.230676 5.332878 2.394546 3.632900 4.406512 4.583137 4.301435 0.000000 4.555527 6.191800 8.502183 6.995831 8.240953 3.346937 2.706687 3.359482 4.563334 2.162465 4.519964 5.070127 5.595311 3.405987 5.795848 1.086421 4.638169 6.408863 6.831857 7.180479 3.876002 6.925370 2.145738 5.990225 3.394842 7.007581 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4.703349 2.350236 9.305180 5.773397 8.681844 4.642516 9.922512 0.000000 7.150567 0.989195 6.559527 4.270659 5.856393 4.001715 4.762794 3.853744 4.075044 6.098954 3.252381 3.692266 5.148566 7.165697 1.992682 6.581862 4.412418 4.522835 5.747399 5.507906 8.421053 2.534020 7.929664 4.698817 8.755594 3.935950 4.833541 5.128613 4.343834 3.793789 4.923468 3.162522 5.816969 6.070148 5.369847 6.705201 9.271953 2.362592 8.458426 5.780117 9.804267 4.653170 8.042530 0.000000 6.411947 6.964412 0.991116 5.283777 3.732788 6.111254 6.848319 7.163874 4.719053 7.841467 8.225613 4.425803 3.885865 7.654549 8.140576 9.214754 9.558375 3.271575 2.486508 1.969932 8.859294 9.375453 10.250757 10.642434 10.088086 10.555526 3.887435 6.272978 7.565496 6.835002 7.808670 5.363042 4.559497 9.574772 9.847115 2.294493 8.953673 9.525194 11.285417 11.650517 11.019725 11.507620 6.619914 7.236948 0.000000 8.216771 4.826298 4.805276 0.994541 2.333511 5.942417 7.363687 5.749934 5.118114 8.419133 6.290439 3.698751 5.944703 8.791750 5.903076 9.328637 7.533313 3.247322 5.680882 4.478536 9.943657 6.869829 10.431577 8.321027 10.706084 8.026067 1.958697 7.619377 7.672378 4.784945 6.535436 3.213227 7.017483 9.312514 8.043084 6.631158 10.383713 6.900775 11.195216 9.316025 11.646179 8.843500 8.701346 4.909755 5.795735 0.000000 0.2377388 0.1344787 0.0923517 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 16893 LenP2D= 52258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 294 294 294 295 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1240.39558870960 -1240.56397953435 -0.168390824745 -1240.70851416532 -0.144534630977 -1239.33472479246 1.373789372861 -1240.73499739072 -1.400272598263 -1240.87821138681 -0.143213996091 -1240.88207016252 -0.003858775704 -1240.88301216067 -0.000941998151 -1240.88327713985 -0.000264979183 -1240.88329353252 -0.000016392672 -1240.88322031514 0.000073217382 -1240.88323294329 -0.000012628151 -1240.88322588795 0.000007055348 -1240.88323407898 -0.000008191032 -1240.88323442585 -0.000000346868 -1240.88323443033 -0.000000004489 -1240.88323443052 -0.000000000181 -1240.88323443062 -0.000000000103 -1240.88323443056 0.000000000055 -1240.88323443 19 1.236883478527e+03 -7.777489996840e+03 2.860870368781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. 7.34426427e-01 -7.16278955e-01 6.02567977e-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 8 8 8 8 8 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 0.020290521 0.014959463 0.021466831 -0.027244910 0.010471267 -0.013868267 -0.010438295 0.026647947 -0.009121015 0.016704805 -0.016904154 -0.027067800 -0.022522114 0.026245590 0.000211479 0.001056343 -0.001238297 0.000318877 0.005880359 -0.006109749 0.013315021 -0.004047159 -0.001357946 -0.015902864 0.002119905 -0.015786312 -0.006788715 0.022739865 -0.000745145 0.009398800 -0.020931598 -0.007513817 -0.010705351 0.002463514 -0.005174534 -0.000815521 0.001760494 0.006320780 0.013629526 -0.015935881 -0.009721868 -0.014441513 0.020144259 -0.005467214 0.009998966 -0.006328969 -0.005445920 -0.006245023 0.008913546 -0.003810283 0.003848527 0.000929421 -0.000443741 -0.014257053 0.004848727 -0.012071178 0.006337852 0.001535652 -0.006860607 0.010854485 -0.011938546 -0.002340403 -0.004200819 0.012024889 0.001882244 0.004120042 -0.000689835 -0.010721414 -0.013247543 0.007394145 -0.013522062 0.007371664 -0.009818116 -0.001701092 -0.002980966 0.009599854 0.001927203 0.003005572 -0.001447464 0.000985376 0.016258767 -0.002268752 0.005705813 0.005470900 0.005000143 -0.002825690 -0.003953904 -0.001340662 0.007673539 -0.002029463 -0.002755200 -0.006184936 0.001893346 -0.000275804 0.001536065 -0.003799245 0.002433542 -0.004968123 0.001863303 0.006838481 -0.001789491 0.000131534 -0.005167934 -0.004549172 -0.001664046 0.000954396 0.004366804 0.006946710 -0.006564988 0.004131522 0.003875474 0.003431971 0.007992934 -0.001082996 -0.001077374 -0.004445008 -0.004749509 0.003654602 -0.005014071 0.002369801 -0.005921645 -0.001309490 -0.001884128 0.006175181 0.000944507 0.001721136 -0.011225217 0.008230670 0.006815142 0.004975890 0.014634088 -0.001900986 0.002785410 0.006450847 0.014571413 -0.006715450 0.006915059 -0.005088442 0.027244910 0.009614669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.92050357082 -1240.92061775048 -0.000114179667 -1240.92061810356 -0.000000353079 -1240.92061824853 -0.000000144966 -1240.92061870253 -0.000000454004 -1240.92061874494 -0.000000042409 -1240.92061874565 -0.000000000706 -1240.92061874592 -0.000000000271 -1240.92061874591 0.000000000009 -1240.92061874592 -0.000000000010 -1240.92061875 10 1.234945739250e+03 -7.660788409584e+03 2.803569359723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13229 0.85944 0.94569 0.90658 1.04479 1.12272 1.29012 0.24930 0.37855 0.51657 1.13230 0.85942 0.94663 0.90805 1.15358 1.02902 1.27423 0.36993 0.27166 0.48964 1.13234 0.85937 0.95371 0.89959 1.20148 1.09153 1.15201 0.40677 0.34653 0.34655 1.13238 0.85938 0.95180 0.89643 1.17842 1.17044 1.09104 0.43336 0.40667 0.34288 1.13255 0.85913 0.97771 0.85512 1.11817 1.05014 1.20280 0.39907 0.21101 0.42418 1.15907 0.83119 0.80180 0.73798 1.18872 0.94314 0.96027 0.40448 0.05669 0.08885 1.17425 0.81412 0.72373 0.73759 0.93519 0.84767 0.87431 0.20236 0.10080 0.14360 1.17425 0.81412 0.72403 0.73214 0.87081 0.96557 0.82123 0.10921 0.22981 0.11918 1.17436 0.81409 0.76268 0.29478 0.84869 0.84500 0.88834 0.00538 -0.09865 -0.04425 1.17435 0.81394 0.75270 0.37666 0.88636 0.90725 0.80340 -0.21512 -0.10919 0.21191 1.17435 0.81394 0.75251 0.37615 0.88746 0.89963 0.81018 -0.15564 -0.12792 0.17251 1.17430 0.81388 0.74651 0.59748 0.84630 0.89284 0.89092 0.18373 0.05717 0.21966 1.17434 0.81403 0.75285 0.53395 0.82026 0.93579 0.86866 0.18876 0.04905 0.17700 1.17446 0.81384 0.77200 0.35708 0.92822 0.78914 0.81013 -0.01387 0.03038 0.18413 1.17445 0.81383 0.77187 0.35450 0.95710 0.76309 0.80892 -0.01023 0.03564 0.17538 1.17440 0.81400 0.75427 0.55108 0.94282 0.90367 0.76245 0.20569 0.04184 0.24096 1.17440 0.81401 0.75376 0.55023 0.93300 0.89938 0.77700 0.13358 0.12669 0.24082 1.17427 0.81391 0.74435 0.47389 0.85978 0.90595 0.86749 0.11011 -0.12058 0.03330 1.17431 0.81409 0.74160 0.55209 0.85254 0.91229 0.87584 0.25299 0.08944 0.18120 1.17441 0.81390 0.76824 0.35496 0.85464 0.78450 0.89675 0.10705 0.04322 0.05783 1.17432 0.81412 0.74462 0.54127 0.92094 0.89903 0.81602 0.15716 0.06869 0.26234 1.17432 0.81412 0.74448 0.54128 0.90209 0.91029 0.82356 0.09311 0.13113 0.26284 1.17438 0.81418 0.75073 0.52618 0.90932 0.92131 0.78594 -0.00690 0.14423 0.24547 1.17438 0.81418 0.75044 0.52615 0.90419 0.91618 0.79634 -0.01841 0.16859 0.23170 1.17443 0.81415 0.75643 0.52904 0.92265 0.91046 0.76687 0.01960 0.09013 0.22998 1.17443 0.81415 0.75632 0.52915 0.93603 0.89041 0.77362 0.11398 0.02188 0.20325 1.17465 0.81380 0.80276 0.26368 0.75586 0.88819 0.79156 0.16013 0.11604 0.14763 0.51489 0.25422 0.51351 0.24790 0.51377 0.24242 0.51389 0.24691 0.51144 0.20019 0.51499 0.23291 0.51519 0.23365 0.51552 0.23949 0.51436 0.27481 0.51298 0.26961 0.51297 0.26887 0.51575 0.25299 0.51583 0.25365 0.51557 0.25526 0.51564 0.25588 0.48280 0.15788 0.48247 0.15746 0.48707 0.16475 0.47488 0.15105 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 O O O O O 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 -0.446057 -0.434453 -0.389879 -0.462796 -0.229882 -0.172189 -0.553634 -0.560356 0.509588 0.397729 0.396816 -0.422806 -0.314682 0.154506 0.155460 -0.391181 -0.402880 0.137532 -0.446394 0.144503 -0.398516 -0.397220 -0.264832 -0.263737 -0.213735 -0.213220 0.085708 0.230899 0.238591 0.243811 0.239196 0.288367 0.252110 0.251163 0.244987 0.210826 0.217405 0.218162 0.231263 0.230515 0.229178 0.228485 0.359326 0.360076 0.348178 0.374070 0.00000 -3.21178026e-02 -2.28425328e+00 4.94997753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0816 -5.8060 1.2582 5.9413 -119.3644 -176.6321 -150.8838 7.5850 -7.8013 8.3882 29.5957 -27.6720 -1.9237 7.5850 -7.8013 8.3882 -40.6751 -300.5114 0.7069 8.6689 -6.3673 26.5771 -32.1285 53.1680 -10.5118 -38.9538 -3676.8536 -10198.0619 -1162.2852 227.4493 614.2303 289.5179 127.8776 670.9738 -81.3784 -1946.8346 -981.4379 -1497.0945 78.7832 15.1995 -41.9836 0 -1240.9206187 2.81E-9 3.272E-5 22.0036773,-20.5734554,-1.4302219,5.6392764,-5.8000767,6.2364561 C01 [X(C21H19N1O5)] -0.0321178 -2.2842533 0.4949978 @ -0.000018408 0.000033376 0.000017080 -0.000001569 -0.000009164 0.000042852 0.000002464 -0.000003965 -0.000008781 0.000102728 -0.000036777 -0.000112576 0.000035623 -0.000073345 -0.000016177 -0.000055679 0.000030972 0.000043043 0.000014701 0.000006069 -0.000029397 0.000030883 -0.000029518 -0.000043871 0.000029116 -0.000013633 0.000023979 -0.000083183 0.000052465 0.000000418 0.000028976 0.000049708 0.000018030 0.000003234 0.000002317 0.000000154 0.000016963 -0.000004216 -0.000018964 0.000087080 -0.000018618 -0.000023663 -0.000036807 -0.000007907 -0.000033990 -0.000004637 -0.000063195 0.000004985 -0.000003437 -0.000018785 -0.000008588 0.000018189 -0.000013822 -0.000007246 -0.000011481 0.000034621 0.000007711 0.000002668 -0.000026170 0.000018648 -0.000003253 -0.000041760 -0.000007784 0.000011087 -0.000025376 0.000002781 0.000041836 0.000027121 0.000011216 -0.000015349 0.000000344 -0.000000614 -0.000042300 0.000029062 -0.000001109 0.000000372 0.000015482 0.000011851 -0.000143555 0.000124458 0.000142133 -0.000001473 -0.000004407 0.000009962 0.000000328 0.000000512 -0.000001625 -0.000004374 0.000008914 0.000008683 0.000003400 0.000003722 0.000005844 -0.000009743 -0.000020165 -0.000001936 -0.000003598 -0.000021583 0.000000059 0.000001173 0.000001297 -0.000008748 0.000000613 -0.000000999 -0.000001993 0.000001801 -0.000010285 -0.000002980 0.000000250 0.000007424 0.000002898 -0.000003726 0.000002324 -0.000002479 -0.000005568 0.000000848 -0.000005475 -0.000005156 0.000000019 -0.000000094 0.000002508 0.000000570 0.000002436 -0.000003311 0.000000687 -0.000007651 0.000000782 -0.000002562 -0.000008029 0.000003818 0.000002452 -0.000024194 0.000014951 0.000000758 0.000001315 0.000001061 0.000010731 0.000001885 346.22839999999974 AuxInfo=1/0/N:23,24,25,26,16,17,21,22,13,19,12,7,8,10,11,9,18,14,15,20,27,6,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46OOOOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s1s10;s2s11;s10;s11;s12;s13;s3s18s19;s14;s15;s16;s17;s21s23;s22s24;s4s5s18;s7;s7;s8;s8;s12;s13;s16;s17;s19;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000003895 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:23,24,25,26,16,17,21,22,13,19,12,7,8,10,11,9,18,14,15,20,27,6,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46OOOOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s1s10;s2s11;s10;s11;s12;s13;s3s18s19;s14;s15;s16;s17;s21s23;s22s24;s4s5s18;s7;s7;s8;s8;s12;s13;s16;s17;s19;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15468.inp" -scrdir="/scratch/" chk=000003895-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 000003895 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000064 0.076857 0.014991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.911192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.3527310930 308 724 308 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 46 46 46 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 0 346.22839999999974 AuxInfo=1/0/N:23,24,25,26,16,17,21,22,13,19,12,7,8,10,11,9,18,14,15,20,27,6,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46OOOOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s1s10;s2s11;s10;s11;s12;s13;s3s18s19;s14;s15;s16;s17;s21s23;s22s24;s4s5s18;s7;s7;s8;s8;s12;s13;s16;s17;s19;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.274827 0.000000 6.424426 6.301514 0.000000 7.259446 4.059648 4.313960 0.000000 7.818371 5.748220 2.768945 2.314406 0.000000 3.213415 3.083088 5.708569 4.959616 6.176569 0.000000 2.871081 3.939691 6.619269 6.378132 7.456148 1.477976 0.000000 4.184849 2.866679 6.618878 4.844665 6.518145 1.476183 2.492936 0.000000 3.455426 3.300650 4.294417 4.126495 4.951298 1.414157 2.535031 2.533104 0.000000 2.409215 5.217271 7.670206 7.442774 8.564809 2.540971 1.531075 3.092848 3.656299 0.000000 5.400689 2.403161 7.649007 5.467344 7.334108 2.549370 3.081003 1.532012 3.646814 3.756449 0.000000 4.705269 3.051007 3.742301 2.709223 3.700293 2.480513 3.821280 2.982038 1.421442 4.933226 3.972394 0.000000 3.090180 4.498123 3.747556 4.996666 5.207991 2.482082 2.986365 3.828862 1.430147 3.984385 4.928367 2.423912 0.000000 1.407227 6.254307 7.584011 7.825199 8.713968 3.264774 2.584434 3.912940 4.026549 1.421210 4.901541 5.301329 4.040068 0.000000 6.340405 1.403539 7.516534 5.153771 7.011098 3.220290 3.791056 2.587183 3.962922 4.811333 1.421944 4.018873 5.215466 6.006432 0.000000 3.692499 5.735871 9.005162 8.379166 9.716467 3.564093 2.558738 3.659565 4.855997 1.415210 3.865240 6.029513 5.338449 2.422893 4.995221 0.000000 5.983753 3.687621 9.009976 6.755573 8.697065 3.630056 3.773399 2.556905 4.892886 3.984329 1.414839 5.329191 6.095832 5.174751 2.423972 3.579600 0.000000 5.479976 4.112917 2.452635 2.407711 2.468276 3.793547 5.016256 4.394538 2.497722 6.128943 5.365936 1.421632 2.832180 6.320721 5.264699 7.319033 6.736974 0.000000 4.156204 5.251192 2.457784 4.842160 4.426295 3.766872 4.379301 4.990418 2.470276 5.368395 6.086332 2.792678 1.404315 5.287258 6.201956 6.736205 7.338456 2.439953 0.000000 5.255793 5.122125 1.403693 3.747419 3.020331 4.304877 5.247219 5.247118 2.890726 6.317490 6.298885 2.456107 2.462091 6.320979 6.253808 7.631085 7.643033 1.425948 1.414406 0.000000 2.463720 7.489563 8.818712 9.001892 9.931108 4.566426 3.887142 4.959641 5.376423 2.473943 5.868459 6.584429 5.393119 1.414187 7.093834 2.810913 5.865450 7.595907 6.575016 7.598412 0.000000 7.569190 2.465560 8.750903 6.231722 8.125515 4.548957 4.873845 3.889156 5.332634 5.800490 2.473854 5.374051 6.520937 7.100060 1.414750 5.713176 2.810834 6.548555 7.493153 7.535837 8.102121 0.000000 4.224893 7.063048 10.080070 9.497487 10.833605 4.791806 3.872835 4.767816 6.032202 2.474950 5.033950 7.193641 6.434255 2.818669 6.258085 1.414255 4.514842 8.456186 7.799825 8.730888 2.444635 6.912261 0.000000 7.275913 4.222917 10.075086 7.618694 9.628962 4.855161 4.867959 3.871913 6.065357 5.137013 2.474889 6.422978 7.254895 6.411872 2.820313 4.525401 1.414309 7.792392 8.469494 8.734949 7.047756 2.445012 5.377936 0.000000 3.744687 7.839636 9.992235 9.772643 10.924721 5.196216 4.390020 5.318919 6.244860 2.859078 5.921984 7.428079 6.453222 2.445631 7.199898 2.440956 5.583106 8.572221 7.726546 8.711741 1.412566 8.018284 1.412213 6.597869 0.000000 7.978293 3.744696 9.955263 7.389085 9.371991 5.224498 5.330421 4.390242 6.243866 5.937548 2.858571 6.437755 7.432781 7.274247 2.446387 5.512496 2.440683 7.707408 8.531973 8.683442 8.080703 1.412334 6.529560 1.412421 7.753311 0.000000 6.858278 4.609535 2.906876 1.423611 1.253677 4.985181 6.309490 5.270110 3.834889 7.416546 6.089091 2.506352 4.314534 7.647179 5.825380 8.523752 7.449665 1.482882 3.814625 2.538245 8.875861 6.994640 9.652780 8.406059 9.804585 8.204414 0.000000 2.753001 4.416859 6.179477 6.629989 7.386053 2.106036 1.100612 3.417372 2.593513 2.172081 4.039391 3.968195 2.506792 2.851573 4.520751 3.309949 4.818185 4.939141 3.822055 4.882672 4.204266 5.579454 4.531192 5.833226 4.887670 6.158212 6.333750 0.000000 3.936583 3.617849 7.294303 6.715591 7.949530 2.111263 1.109892 2.729572 3.233723 2.142076 2.712306 4.343701 3.820919 3.453192 3.233050 2.593524 3.264427 5.587176 5.155545 5.930678 4.611165 4.090083 4.004564 4.125088 4.828679 4.472976 6.781888 1.772666 0.000000 4.719570 2.856088 6.180236 3.920093 5.725852 2.103631 3.418945 1.101192 2.591255 4.058159 2.170208 2.503738 3.978480 4.668936 2.898318 4.704095 3.257276 3.831590 4.912885 4.883896 5.691883 4.228671 5.728622 4.484763 6.155173 4.872498 4.486341 4.204308 3.734829 0.000000 3.919579 3.943826 7.315183 5.656859 7.304175 2.110169 2.751342 1.109824 3.245986 2.750626 2.139597 3.824281 4.371541 3.406785 3.458881 3.142102 2.577908 5.184348 5.586755 5.950624 4.217919 4.612129 4.014366 3.991100 4.474985 4.821664 6.076617 3.759091 3.105598 1.771279 0.000000 5.376339 2.506056 4.587446 2.246608 3.899883 2.742858 4.171836 2.687153 2.188900 5.238080 3.461010 1.088819 3.427338 5.757431 3.420988 6.148287 4.809118 2.138582 3.879040 3.417444 6.973617 4.735873 7.308264 5.827011 7.664940 5.793683 2.647333 4.549812 4.514444 1.952446 3.594472 0.000000 2.400041 5.136787 4.603484 6.059546 6.276482 2.735462 2.689386 4.172664 2.194219 3.461762 5.229872 3.425314 1.091156 3.383527 5.653573 4.841313 6.234462 3.920880 2.148011 3.431699 4.711024 6.897709 5.856890 7.391196 5.800501 7.675607 5.403284 1.962113 3.599915 4.553748 4.535690 4.355039 0.000000 4.567426 5.305308 9.309071 8.384759 9.852127 3.716422 2.735229 3.650705 5.078076 2.162675 3.411738 6.157790 5.704232 3.414920 4.399461 1.096864 2.950318 7.499797 7.104711 7.918434 3.907761 4.905673 2.177158 3.661296 3.434552 4.590864 8.635145 3.548991 2.308282 4.736898 3.331230 6.154839 5.308851 0.000000 5.631314 4.561376 9.339148 7.246776 9.143794 3.811216 3.850458 2.730922 5.143683 3.639313 2.162094 5.698072 6.272585 4.674954 3.415869 3.064262 1.097167 7.114023 7.564905 7.956401 5.149272 3.907985 3.742982 2.177736 4.749441 3.434890 7.892429 4.942969 3.549007 3.468238 2.282469 5.258288 6.305638 2.650916 0.000000 4.413304 6.247193 2.696198 5.842741 5.130094 4.640991 5.012790 5.948318 3.455307 5.888776 7.041796 3.891349 2.160763 5.654720 7.173856 7.278842 8.246195 3.437908 1.098792 2.175662 6.870990 8.431779 8.271493 9.373048 8.091353 9.450032 4.708279 4.280470 5.810561 5.947618 6.471365 4.977789 2.451956 7.712608 8.430194 0.000000 2.715455 8.333004 8.982394 9.464046 10.224444 5.321148 4.766026 5.769833 5.937039 3.464978 6.809952 7.096797 5.791909 2.182813 8.033524 3.909165 6.868580 7.973110 6.826963 7.859379 1.098310 9.101974 3.440830 8.088221 2.181001 9.124927 9.243886 4.953118 5.585767 6.382498 5.021511 7.560419 5.091989 5.005988 6.128382 7.010499 0.000000 8.363729 2.720019 8.885907 6.352342 8.149926 5.281090 5.635611 4.768331 5.868059 6.699594 3.464695 5.769368 6.989969 7.995483 2.182517 6.686018 3.909005 6.789874 7.827215 7.768657 9.063170 1.098205 7.925064 3.441265 9.030205 2.181022 7.108508 6.205831 4.837804 4.995760 5.589741 5.135284 7.432293 5.864579 5.006138 8.747998 10.052996 0.000000 5.319354 7.633957 11.089075 10.282042 11.735213 5.655887 4.739391 5.466619 6.961959 3.461054 5.486132 8.073667 7.441452 3.913411 6.676655 2.180927 4.706948 9.381497 8.822715 9.723968 3.439476 7.138036 1.094807 5.331249 2.180697 6.545725 10.531342 5.437176 4.673894 6.432687 4.707343 8.095629 6.885635 2.508306 3.904068 9.316398 4.349210 8.157321 0.000000 7.880673 5.317429 11.099760 8.629756 10.669173 5.739954 5.620435 4.737876 7.015455 5.648069 3.461132 7.431733 8.170414 6.877134 3.915082 4.796396 2.181330 8.818040 9.428179 9.745104 7.323203 3.439796 5.403019 1.094827 6.672893 2.180994 9.440876 6.601978 4.884571 5.373691 4.656794 6.842445 8.227159 3.921469 2.509472 10.306748 8.363807 4.349635 5.138487 0.000000 4.632676 8.883412 10.945028 10.730144 11.883031 6.259886 5.485422 6.307504 7.287851 3.954462 6.888082 8.442479 7.470109 3.436491 8.196608 3.438951 6.433823 9.565996 8.706146 9.692056 2.173816 8.967325 2.182803 7.381505 1.095414 8.604229 10.776765 5.963400 5.902780 7.099051 5.395989 8.662498 6.799843 4.346581 5.521006 9.029250 2.504693 9.998713 2.521414 7.332427 0.000000 9.011339 4.634008 10.904487 8.266849 10.253128 6.291383 6.323440 5.485688 7.288866 6.906746 3.954001 7.454437 8.449708 8.266702 3.437174 6.377324 3.438667 8.683612 9.527034 9.661956 9.027667 2.173589 7.324497 2.182745 8.608304 1.095455 9.119259 7.107182 5.401440 5.946560 5.895201 6.792249 8.677880 5.389811 4.346988 10.430008 10.088645 2.504827 7.220127 2.521363 9.414387 0.000000 0.989137 7.158685 6.702165 7.778026 8.193427 4.099221 3.854692 4.974358 4.209809 3.252033 6.261848 5.344198 3.732694 1.990332 7.247330 4.409888 6.801469 5.978031 4.581914 5.653961 2.523963 8.496883 4.692259 8.121435 3.926910 8.882755 7.312590 3.715807 4.915795 5.404224 4.606135 6.040574 3.077447 5.369001 6.358143 4.703349 2.350236 9.305180 5.773397 8.681844 4.642515 9.922512 0.000000 7.150567 0.989195 6.559527 4.270658 5.856392 4.001715 4.762794 3.853744 4.075044 6.098954 3.252381 3.692267 5.148567 7.165697 1.992682 6.581862 4.412418 4.522834 5.747399 5.507907 8.421053 2.534019 7.929664 4.698818 8.755594 3.935950 4.833540 5.128613 4.343834 3.793789 4.923468 3.162522 5.816969 6.070148 5.369846 6.705201 9.271954 2.362592 8.458427 5.780116 9.804267 4.653171 8.042531 0.000000 6.411947 6.964412 0.991116 5.283778 3.732788 6.111254 6.848319 7.163874 4.719052 7.841467 8.225612 4.425802 3.885865 7.654549 8.140576 9.214753 9.558375 3.271576 2.486507 1.969932 8.859293 9.375453 10.250756 10.642434 10.088086 10.555525 3.887435 6.272978 7.565496 6.835002 7.808670 5.363042 4.559496 9.574772 9.847115 2.294492 8.953673 9.525194 11.285417 11.650516 11.019725 11.507620 6.619913 7.236948 0.000000 8.216771 4.826298 4.805277 0.994541 2.333511 5.942417 7.363687 5.749934 5.118113 8.419132 6.290439 3.698751 5.944703 8.791749 5.903076 9.328636 7.533313 3.247322 5.680881 4.478536 9.943657 6.869828 10.431577 8.321028 10.706084 8.026066 1.958697 7.619377 7.672377 4.784945 6.535436 3.213227 7.017483 9.312514 8.043084 6.631157 10.383713 6.900775 11.195216 9.316024 11.646179 8.843500 8.701345 4.909754 5.795735 0.000000 C21H19NO5 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 0 346.22839999999974 AuxInfo=1/0/N:23,24,25,26,16,17,21,22,13,19,12,7,8,10,11,9,18,14,15,20,27,6,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46OOOOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s9;s9;s1s10;s2s11;s10;s11;s12;s13;s3s18s19;s14;s15;s16;s17;s21s23;s22s24;s4s5s18;s7;s7;s8;s8;s12;s13;s16;s17;s19;s21;s22;s23;s24;s25;s26;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2377388 0.1344787 0.0923517 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= 20100 NPrTT= 103909 LenC2= 16893 LenP2D= 52258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 295 295 295 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1240.46963211109 -1240.62210009988 -0.152467988794 -1240.73508551980 -0.112985419921 -1239.66122718157 1.073858338234 -1240.81731593170 -1.156088750133 -1240.91418432855 -0.096868396847 -1240.91883091091 -0.004646582368 -1240.92037598970 -0.001545078786 -1240.92047471823 -0.000098728533 -1240.92050025212 -0.000025533886 -1240.92054092238 -0.000040670261 -1240.92055571678 -0.000014794403 -1240.92054353093 0.000012185854 -1240.92055733890 -0.000013807974 -1240.92055798612 -0.000000647215 -1240.92055798960 -0.000000003483 -1240.92055798984 -0.000000000236 -1240.92055798996 -0.000000000121 -1240.92055798988 0.000000000083 -1240.92055799 19 1.234946235543e+03 -7.660789567036e+03 2.803570042410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 720000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 8.23D+02 1.27D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.73D+02 3.04D+00. 138 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.26D+00 1.47D-01. 138 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 8.45D-04 2.00D-03. 110 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.47D-07 3.21D-05. 19 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.57D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 6.34D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 684 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.598 -19.837 272.281 -17.480 -2.484 152.935 697.393 -63.098 505.474 -48.988 2.839 289.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8705.100S 2017-04-12T06:51:44.000+02:00 -18.80142 -18.79574 -18.78278 -18.78043 -18.73848 -14.00739 -10.01331 -9.97542 -9.97229 -9.95819 -9.93450 -9.93223 -9.93030 -9.91863 -9.91733 -9.91698 -9.91631 -9.91490 -9.91417 -9.91175 -9.91167 -9.91007 -9.90836 -9.90626 -9.90094 -9.89635 -9.88935 -0.98737 -0.97926 -0.97492 -0.96002 -0.90543 -0.85503 -0.78359 -0.78120 -0.76380 -0.70932 -0.70314 -0.68659 -0.67867 -0.67596 -0.66088 -0.63729 -0.59738 -0.58295 -0.57473 -0.57181 -0.55589 -0.54154 -0.53177 -0.50728 -0.49626 -0.49405 -0.48062 -0.46762 -0.45270 -0.44196 -0.43946 -0.42973 -0.42133 -0.41364 -0.39844 -0.39560 -0.38880 -0.38586 -0.38559 -0.37824 -0.37619 -0.37303 -0.36368 -0.36079 -0.35648 -0.35040 -0.34591 -0.33768 -0.33401 -0.32828 -0.31850 -0.31730 -0.31602 -0.31270 -0.30607 -0.30045 -0.29802 -0.29423 -0.28693 -0.28343 -0.24900 -0.23571 -0.22841 -0.21996 -0.21951 -0.20531 -0.20286 -0.20112 -0.14649 -0.06550 -0.04985 -0.04241 -0.03787 -0.03067 -0.00933 0.02276 0.02951 0.03063 0.04215 0.06027 0.07649 0.08230 0.08851 0.09375 0.09710 0.10971 0.11359 0.11691 0.12283 0.12794 0.12908 0.13838 0.14293 0.14586 0.14869 0.15211 0.15514 0.15641 0.16294 0.16904 0.17064 0.17376 0.17595 0.17996 0.20349 0.21610 0.22051 0.22756 0.23338 0.23777 0.24044 0.24571 0.25637 0.25794 0.26476 0.26750 0.27374 0.27892 0.28015 0.28609 0.28939 0.29102 0.29737 0.30248 0.31327 0.31942 0.32483 0.32997 0.33376 0.33726 0.34123 0.34719 0.35505 0.35617 0.35882 0.36421 0.36493 0.37125 0.37148 0.37634 0.38110 0.38686 0.38850 0.39443 0.39659 0.40057 0.40149 0.40365 0.40828 0.41728 0.41866 0.42191 0.42730 0.43100 0.43826 0.44095 0.44633 0.45098 0.45931 0.47145 0.47898 0.48430 0.48673 0.49581 0.49832 0.50196 0.51139 0.52471 0.53330 0.53583 0.55081 0.55996 0.58213 0.58407 0.58553 0.60925 0.61169 0.61750 0.62289 0.63047 0.64339 0.64818 0.65097 0.65929 0.66695 0.67486 0.68086 0.69329 0.69981 0.70590 0.71113 0.71882 0.73183 0.73762 0.74950 0.77043 0.79338 0.79711 0.80325 0.81569 0.82466 0.83709 0.84486 0.85023 0.86381 0.87336 0.88682 0.90675 0.91739 0.92538 0.92826 0.93960 0.95038 0.95866 0.96751 0.97227 0.98815 1.00071 1.00970 1.01864 1.03604 1.04961 1.05459 1.07293 1.10113 1.10687 1.12562 1.13656 1.15379 1.15638 1.16581 1.17803 1.18378 1.18555 1.20466 1.21291 1.21888 1.24388 1.28336 1.28723 1.31543 1.33913 1.36686 1.41880 1.44233 1.48094 1.50222 1.51766 1.58928 1.64012 1.74428 1.74618 1.75565 1.79160 22.26971 22.31182 22.31963 22.52452 22.52650 22.53449 22.56782 22.58178 22.59724 22.61028 22.63083 22.65491 22.65915 22.66695 22.67559 22.68943 22.69156 22.75247 22.77183 22.78462 22.80755 31.58939 41.48289 41.52146 41.52819 41.53715 41.57478 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 O O O O O 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 -0.446048 -0.434489 -0.389880 -0.462799 -0.229869 -0.172230 -0.553829 -0.560231 0.509879 0.397772 0.396636 -0.422723 -0.314786 0.154641 0.155535 -0.391207 -0.402907 0.137512 -0.446396 0.144535 -0.398581 -0.397252 -0.264861 -0.263677 -0.213761 -0.213217 0.085679 0.230960 0.238605 0.243785 0.239154 0.288341 0.252073 0.251159 0.245014 0.210823 0.217396 0.218176 0.231284 0.230504 0.229179 0.228477 0.359303 0.360081 0.348170 0.374069 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 O N C C C C C C C C C C C C C C C C C C C C C -0.086745 -0.074408 -0.041710 -0.088730 -0.229869 -0.172230 -0.084265 -0.077292 0.509879 0.397772 0.396636 -0.134382 -0.062713 0.154641 0.155535 -0.140049 -0.157893 0.137512 -0.235572 0.144535 -0.181184 -0.179077 -0.033577 -0.033173 0.015418 0.015260 0.085679 0.00000 -2.26574554e+00 -3.31384969e-01 -4.69538206e-01 3.64597956e+02 -1.98371722e+01 2.72281439e+02 -1.74800166e+01 -2.48392806e+00 1.52935017e+02 -4.9239 -0.0010 -0.0008 -0.0007 1.3779 3.1575 19.1125 19.8066 28.4240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8978 19.4865 28.4071 35.5536 42.6390 48.4124 56.0058 90.1669 106.8698 134.5669 154.1111 166.5471 171.6661 193.2187 211.1985 245.7790 269.9924 274.0987 296.5985 341.9569 348.2289 354.7395 356.4529 361.0306 363.1921 385.2067 410.1264 418.3778 436.1106 443.7888 450.4730 485.2518 489.7492 525.6617 526.6023 532.3921 542.5034 557.4387 575.4968 590.5599 609.7680 613.3136 620.5628 684.4823 689.5244 718.0227 723.6126 749.6762 751.9024 754.2305 755.3716 757.7934 762.7341 794.0443 833.5906 834.8314 852.7146 853.3310 859.0235 886.4540 918.1996 924.0786 927.4012 941.2222 949.3432 973.1540 974.4371 979.0824 1021.2881 1040.8969 1046.9912 1074.0581 1079.9500 1095.5964 1142.1202 1150.8818 1152.1858 1157.3875 1171.2574 1171.7720 1183.6530 1196.9927 1202.3126 1223.5542 1238.9540 1245.1186 1252.0021 1255.3468 1294.0243 1303.2877 1304.5235 1316.6854 1355.4209 1360.5088 1375.1560 1390.6406 1394.9785 1412.1988 1422.4662 1437.5862 1440.8790 1471.1908 1473.4268 1494.5127 1496.6323 1510.1966 1587.8012 1602.7885 1603.2408 1610.9927 1612.6191 1620.4238 1653.0604 2957.5906 2961.9465 3077.1653 3082.5592 3104.9254 3110.9695 3112.1109 3120.2894 3125.1187 3141.7941 3142.7451 3164.8877 3165.3728 3188.5570 3215.7420 3529.2354 3550.5323 3580.8739 3580.9794 5.8837 5.4392 10.2389 6.5024 6.3967 5.4258 5.4352 5.7663 5.8393 5.9867 5.1452 4.8790 5.2703 5.5535 6.1904 6.1380 4.6669 5.9597 2.8471 1.5836 1.9108 1.1641 3.2900 2.8146 1.4188 8.7154 3.8714 3.1593 2.7504 2.8630 3.4038 4.7997 4.5153 3.8287 4.0432 3.5273 2.7451 6.4417 3.1552 1.5929 4.9394 4.9901 4.6757 4.4753 4.1052 4.1658 3.5727 3.8408 3.9274 2.5120 1.7811 1.4286 5.6544 1.6154 2.2619 2.2502 2.1882 2.3236 4.9614 1.6685 1.3503 1.7160 1.8711 1.5857 1.7388 1.3325 2.8683 1.5175 2.4964 2.2145 2.1191 2.1955 2.1354 2.1311 3.2330 1.2628 1.4000 1.3673 1.0561 1.0628 1.2409 2.7588 2.7785 1.5682 1.8267 2.4425 1.8128 2.5248 2.0087 1.6102 1.3849 1.3245 1.3327 1.4886 2.4387 6.8359 5.2607 3.0277 4.4356 2.3106 2.2896 1.1690 1.2351 2.2816 2.0479 2.8372 6.0222 6.2898 6.2890 6.6483 6.6245 6.6258 8.1544 1.0709 1.0711 1.0889 1.0895 1.0900 1.0886 1.0882 1.0888 1.0882 1.0918 1.0921 1.1003 1.1003 1.0921 1.0900 1.0640 1.0657 1.0661 1.0661 0.0012 0.0012 0.0049 0.0048 0.0069 0.0075 0.0100 0.0276 0.0393 0.0639 0.0720 0.0797 0.0915 0.1222 0.1627 0.2185 0.2004 0.2638 0.1476 0.1091 0.1365 0.0863 0.2463 0.2162 0.1103 0.7619 0.3837 0.3258 0.3082 0.3322 0.4070 0.6659 0.6381 0.6233 0.6606 0.5891 0.4760 1.1794 0.6157 0.3273 1.0821 1.1059 1.0609 1.2354 1.1500 1.2654 1.1022 1.2718 1.3082 0.8419 0.5988 0.4833 1.9381 0.6001 0.9260 0.9240 0.9374 0.9969 2.1571 0.7725 0.6708 0.8633 0.9481 0.8277 0.9233 0.7435 1.6047 0.8571 1.5341 1.4137 1.3687 1.4922 1.4674 1.5071 2.4847 0.9855 1.0950 1.0791 0.8536 0.8598 1.0243 2.3289 2.3664 1.3832 1.6520 2.2310 1.6742 2.3442 1.9817 1.6114 1.3886 1.3529 1.4426 1.6234 2.7171 7.7889 6.0315 3.5576 5.2880 2.8134 2.8007 1.4907 1.5799 3.0025 2.7027 3.8124 8.9454 9.5201 9.5242 10.1659 10.1500 10.2505 13.1287 5.5194 5.5366 6.0747 6.0998 6.1914 6.2072 6.2099 6.2461 6.2616 6.3494 6.3555 6.4932 6.4956 6.5419 6.6410 7.8081 7.9154 8.0543 8.0544 0.2039 0.2722 0.9108 0.3018 0.6202 0.8061 0.3604 0.6494 1.5275 0.3157 1.8544 3.1638 0.8582 1.3569 0.0168 7.3822 0.3680 6.1172 25.8098 44.3306 30.9409 103.8628 21.4202 21.5505 107.8196 8.0175 5.3336 12.8458 4.5823 6.3931 2.1908 9.6873 6.6155 27.5334 9.5572 7.4618 6.6874 1.7017 20.3773 136.4908 8.8411 6.9075 23.5803 14.7774 8.0601 2.7227 6.1534 7.0859 12.7785 60.4184 122.1123 3.6820 49.8942 56.2963 1.1148 2.3184 24.7475 6.3811 47.3607 13.9850 1.1263 15.1865 50.6342 9.0919 37.0738 7.3653 174.5180 40.9490 14.3020 6.0514 0.5114 36.2381 164.0601 179.4899 3.4932 18.0927 58.0214 176.1947 3.9032 0.8320 4.2636 4.0097 35.9677 110.9894 13.3965 31.6262 9.4860 51.0343 102.6683 37.4829 9.7676 48.9024 31.5696 42.0626 24.9267 23.1809 13.2101 78.8026 38.9068 4.9290 58.4975 2.2793 26.5014 83.1483 10.7712 314.5919 35.0369 7.5872 44.8987 4.6755 8.2301 277.0811 217.4364 59.8156 39.2451 6.8118 5.3142 28.5788 14.6819 14.0377 10.6141 1.0913 31.9702 6.7972 14.0968 40.2146 3.9055 5.4033 30.1247 34.3730 22.2548 47.4755 8 8 8 8 8 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 0.06 0.00 -0.07 0.04 0.01 0.01 -0.04 0.05 -0.08 -0.06 -0.16 0.23 -0.05 -0.05 0.07 -0.04 0.03 -0.02 -0.06 0.01 0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.03 -0.01 -0.03 0.04 0.00 0.05 -0.05 -0.04 -0.02 0.03 -0.03 0.08 -0.12 0.05 -0.03 0.01 0.04 0.03 -0.04 -0.02 -0.06 0.12 0.00 0.07 -0.10 -0.04 -0.02 0.02 -0.03 0.09 -0.13 -0.04 0.04 -0.07 0.10 -0.07 0.05 0.07 0.04 -0.06 0.03 -0.10 0.17 0.03 0.08 -0.13 0.09 -0.10 0.13 0.07 0.06 -0.11 -0.05 -0.07 0.10 -0.07 0.04 -0.02 -0.10 0.01 0.04 -0.04 0.03 -0.02 -0.05 0.06 -0.04 -0.04 -0.06 0.11 -0.03 0.11 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