Gaussian 09 GINC-KIMIK2069 CBGUSER 000216200 EM64L-G09RevD.01 22-Nov-2017 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 356.20179999999976 0 1 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5363.inp" -scrdir="/scratch/" chk=000216200.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216200 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 16 16 16 14 14 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 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 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 0 0 0 2 2 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 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 25 25 14 17 43 17 22 44 24 45 26 46 27 47 10 14 34 11 35 36 12 17 28 13 14 29 15 30 31 16 32 33 18 19 20 21 22 37 23 38 24 39 25 40 26 26 41 27 27 42 1.2212 1.3704 0.9971 1.2071 1.3739 1.0064 1.3773 0.9911 1.3712 0.9998 1.3793 1.0008 1.4726 1.3928 1.02 1.4818 1.0198 1.0153 1.543 1.5315 1.1379 1.5481 1.5438 1.1237 1.5039 1.112 1.1145 1.5015 1.1087 1.1123 1.4081 1.3993 1.4061 1.4024 1.3911 1.0871 1.4008 1.0908 1.3926 1.0895 1.3984 1.0897 1.4218 1.3947 1.0894 1.4161 1.3957 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 22 24 26 27 10 10 14 11 11 35 8 8 8 12 12 17 9 9 9 13 13 14 10 10 10 15 15 30 11 11 11 16 16 32 1 1 8 12 12 18 13 13 20 2 2 3 15 15 22 15 15 23 16 16 24 16 16 25 4 4 18 19 19 26 5 5 20 21 21 27 6 6 22 7 7 24 2 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 47 14 34 34 35 36 36 12 17 28 17 28 28 13 14 29 14 29 29 15 30 31 30 31 31 16 32 33 32 33 33 8 11 11 18 19 19 20 21 21 3 10 10 22 37 37 23 38 38 24 39 39 25 40 40 18 26 26 26 41 41 20 27 27 27 42 42 22 23 23 24 25 25 112.7037 112.1221 111.6661 110.5055 110.5383 120.4903 116.1143 122.7958 111.371 111.1476 107.9224 112.4865 111.1967 108.5953 109.1786 108.3659 106.8173 114.7268 105.912 107.1891 108.6198 109.0213 111.3779 114.5412 108.0821 108.6836 110.3094 109.7451 105.0303 110.3719 109.8737 109.6929 110.5437 111.0034 105.2367 121.2459 122.949 115.7853 119.3773 120.4352 120.1688 119.5027 120.1104 120.3488 120.4113 112.0491 127.5374 119.0755 120.3662 120.5573 120.9495 120.2217 118.8265 118.7962 120.2676 120.9243 120.8952 120.0636 119.0397 124.9553 114.3703 120.6743 119.19 121.2706 119.5378 124.6102 114.6328 120.7393 118.9366 121.3643 119.6972 122.2584 117.8064 119.9351 122.3435 117.3663 120.2374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 43 43 44 44 45 45 46 46 47 47 14 14 14 34 34 34 10 10 34 34 35 35 35 36 36 36 8 8 8 17 17 17 28 28 28 8 8 12 12 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 10 10 30 30 31 31 11 11 32 32 33 33 12 12 19 19 12 12 18 18 13 13 21 21 13 13 20 20 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 4 4 18 18 19 19 41 41 5 5 20 20 21 21 42 42 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 17 17 22 22 24 24 26 26 27 27 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 3 10 18 26 20 27 22 23 24 25 12 17 28 12 17 28 1 11 1 11 13 14 29 13 14 29 15 30 31 15 30 31 15 30 31 2 3 2 3 2 3 16 32 33 16 32 33 16 32 33 1 8 1 8 1 8 18 19 18 19 18 19 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 25 40 25 40 4 26 4 26 26 41 26 41 5 27 5 27 27 42 27 42 6 23 6 23 6 22 6 22 7 25 7 25 7 24 7 24 -0.8913 179.6107 -6.2615 173.8833 5.8278 -175.6966 -1.4043 178.472 11.106 -171.5323 116.8663 -120.3224 -3.0718 -71.7668 51.0446 168.2952 -8.2585 173.3177 -179.0319 2.5443 65.7333 -54.0557 -173.065 -54.6432 -174.4322 66.5585 58.2224 -65.1763 -178.6539 -65.7155 170.8859 57.4083 178.2931 54.8945 -58.5831 -10.8167 169.7293 113.8786 -65.5754 -129.1444 51.4015 174.5001 52.3412 -62.8846 -67.2274 170.6136 55.3878 54.3075 -67.8515 176.9228 63.4746 -118.1313 -60.2384 118.1557 179.6808 -1.925 -103.2036 78.369 18.9916 -159.4358 134.2459 -44.1815 97.8152 -79.945 -140.4211 41.8187 -24.0291 158.2107 -178.3481 1.2837 0.0835 179.7153 179.0199 -0.4275 0.6051 -178.8423 -176.3865 2.3719 1.3683 -179.8734 176.0423 -3.5108 -1.6987 178.7482 179.4251 -0.7283 -0.2059 179.6407 -0.6343 179.8291 178.8207 -0.716 178.8892 0.5014 0.1393 -178.2484 0.1128 -179.3864 179.6704 0.1712 0.435 -179.4387 -179.427 0.6993 -179.8915 -0.0122 -0.3467 179.5325 -3.3405 179.3716 175.1998 -2.0881 -175.6647 1.7554 3.8431 -178.7369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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= 17810 LenP2D= 55273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.01D-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 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00355 0.00413 0.00503 0.00618 0.00797 0.00889 0.01169 0.01543 0.01653 0.01669 0.01794 0.01950 0.01993 0.01999 0.02024 0.02031 0.02056 0.02062 0.02076 0.02083 0.02088 0.02106 0.02111 0.02115 0.02126 0.02135 0.02155 0.02229 0.02281 0.02485 0.02774 0.03397 0.03583 0.04117 0.04246 0.04644 0.04801 0.05198 0.05354 0.05557 0.06085 0.06288 0.06766 0.08146 0.08498 0.09005 0.09641 0.13136 0.13668 0.14800 0.15618 0.15864 0.15963 0.15982 0.15996 0.15998 0.16000 0.16002 0.16007 0.16061 0.16151 0.16768 0.17337 0.18235 0.18472 0.19775 0.21660 0.22320 0.22470 0.23062 0.23290 0.23742 0.23945 0.24475 0.24572 0.24717 0.24850 0.24977 0.25009 0.25158 0.25571 0.26286 0.26884 0.27960 0.28295 0.29310 0.30148 0.31107 0.31267 0.31632 0.32147 0.32315 0.32352 0.32432 0.32794 0.34125 0.34741 0.34764 0.34854 0.34883 0.34968 0.35226 0.35327 0.39257 0.40275 0.40551 0.41631 0.43620 0.43743 0.44090 0.44434 0.44793 0.44885 0.45113 0.45332 0.45941 0.46031 0.46193 0.47441 0.47632 0.47919 0.48199 0.48739 0.49265 0.49698 0.50378 0.50710 0.51151 0.55009 0.62609 0.84977 0.99349 2.54355 23.90293 RFO step: Lambda=-3.65928706D-06. 1 2 3 0.00215196 0.00000419 0.00000000 0.00000192 0.00000019 0.00000019 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 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.40909 2.64532 1.87987 2.35947 2.65178 1.90796 2.66951 1.86466 2.64261 1.88286 2.68056 1.87839 2.77132 2.60023 1.93114 2.78071 1.93733 1.93416 2.97688 2.88352 2.09289 2.97247 2.91738 2.09322 2.87681 2.08774 2.09051 2.86568 2.09248 2.08857 2.68581 2.68226 2.68232 2.68233 2.66305 2.06821 2.67274 2.07129 2.65639 2.07348 2.66977 2.07109 2.69103 2.65701 2.06753 2.67318 2.65093 2.06715 1.91423 2.00666 1.96120 1.87128 1.90074 2.12132 2.05029 2.09588 1.97608 2.00834 1.98052 2.00298 1.95246 1.86230 1.90838 1.85314 1.87723 1.99210 1.85043 1.89260 1.92205 1.88923 1.91658 2.02670 1.84785 1.84931 1.93011 1.92540 1.87674 1.95591 1.87085 1.86992 1.93824 1.93992 1.88542 2.14471 2.10515 2.03272 2.09678 2.11359 2.07248 2.09687 2.10581 2.07668 2.13765 1.96553 2.17925 2.10288 2.08368 2.09663 2.11172 2.09071 2.08051 2.09109 2.08577 2.10526 2.11518 2.08680 2.08110 2.20849 1.97933 2.09537 2.09050 2.11962 2.07290 2.19375 1.98705 2.10171 2.07664 2.12364 2.08264 2.07968 2.11018 2.09317 2.07982 2.09732 2.10366 0.02306 -3.07868 -0.13962 3.00163 0.00425 3.10630 -0.00422 3.11847 0.21129 -3.00411 1.72999 -2.36594 -0.31739 -1.60098 0.58627 2.63483 -0.13793 2.96639 -3.08528 0.01904 1.22429 -0.89449 -2.95169 -1.09325 3.07115 1.01396 1.12455 -1.02454 -3.01451 -1.08554 3.04855 1.05859 -3.10606 1.02803 -0.96194 -0.23597 2.94660 2.00256 -1.09806 -2.27554 0.90703 3.13796 1.00719 -1.01298 -1.06653 3.08588 1.06571 1.02888 -1.10190 -3.12207 1.17010 -1.93513 -0.99313 2.18484 -3.07193 0.10604 -1.76545 1.40455 0.34008 -2.77311 2.41400 -0.69919 1.73004 -1.31669 -2.46131 0.77514 -0.36177 2.87469 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0.00061 0.00027 0.00005 0.00019 0.00072 0.00051 0.00064 -0.00191 -0.00224 -0.00144 -0.00177 -0.00192 -0.00225 -0.00066 -0.00032 -0.00093 -0.00059 -0.00065 -0.00031 0.00079 0.00031 0.00121 0.00073 0.00091 0.00044 -0.00023 -0.00067 -0.00057 -0.00101 0.00003 0.00023 0.00037 0.00057 -0.00074 -0.00041 -0.00027 0.00005 0.00054 0.00036 0.00008 -0.00010 0.00022 0.00039 0.00066 0.00084 0.00001 -0.00006 -0.00019 -0.00026 0.00012 0.00023 -0.00021 -0.00010 0.00016 -0.00018 0.00034 0.00000 0.00010 0.00015 -0.00006 -0.00001 -0.00014 -0.00019 -0.00008 -0.00012 0.00050 0.00012 0.00040 0.00002 -0.00061 -0.00021 -0.00027 0.00012 2.40902 2.64498 1.87988 2.35936 2.65172 1.90778 2.66941 1.86468 2.64250 1.88287 2.68035 1.87831 2.77129 2.60030 1.93110 2.78113 1.93734 1.93417 2.97708 2.88327 2.09295 2.97220 2.91722 2.09323 2.87679 2.08772 2.09047 2.86564 2.09253 2.08856 2.68575 2.68220 2.68223 2.68228 2.66297 2.06819 2.67268 2.07128 2.65632 2.07346 2.66976 2.07108 2.69103 2.65693 2.06752 2.67318 2.65088 2.06714 1.91426 2.00675 1.96110 1.87122 1.90044 2.12080 2.05088 2.09595 1.97527 2.00793 1.98046 2.00340 1.95197 1.86232 1.90840 1.85326 1.87713 1.99177 1.85017 1.89263 1.92223 1.88944 1.91676 2.02641 1.84777 1.84936 1.93017 1.92556 1.87686 1.95610 1.87113 1.86977 1.93817 1.93985 1.88526 2.14435 2.10487 2.03337 2.09683 2.11348 2.07253 2.09675 2.10587 2.07677 2.13784 1.96538 2.17919 2.10276 2.08379 2.09664 2.11177 2.09067 2.08050 2.09104 2.08580 2.10529 2.11515 2.08682 2.08112 2.20839 1.97934 2.09545 2.09043 2.11961 2.07298 2.19370 1.98712 2.10169 2.07657 2.12364 2.08272 2.07974 2.11011 2.09318 2.07990 2.09718 2.10374 0.02262 -3.07847 -0.13763 3.00345 0.00705 3.10899 -0.00426 3.11838 0.21303 -3.00198 1.73187 -2.36409 -0.31591 -1.59829 0.58893 2.63711 -0.13767 2.96699 -3.08590 0.01876 1.22760 -0.89103 -2.94832 -1.08858 3.07598 1.01869 1.12220 -1.02672 -3.01681 -1.08758 3.04668 1.05659 -3.10806 1.02620 -0.96389 -0.23495 2.94827 2.00378 -1.09618 -2.27422 0.90901 3.13865 1.00766 -1.01238 -1.06627 3.08593 1.06589 1.02960 -1.10139 -3.12143 1.16819 -1.93736 -0.99457 2.18306 -3.07384 0.10379 -1.76611 1.40423 0.33914 -2.77370 2.41335 -0.69950 1.73082 -1.31638 -2.46010 0.77588 -0.36086 2.87512 -3.12051 0.02035 -0.00700 3.13387 3.13269 0.01526 0.01945 -3.09798 -3.01801 0.07468 0.03076 3.12345 3.00758 -0.11885 -0.04069 3.11606 3.12838 -0.01267 -0.01248 3.12965 -0.01202 -3.13401 3.10555 -0.01644 3.11221 0.01267 0.02007 -3.07947 0.00648 -3.11031 3.13296 0.01617 0.00199 -3.12084 -3.14008 0.02028 -3.13048 -0.00798 -0.00796 3.11453 -0.08414 3.13115 3.02010 -0.04778 -3.02933 0.03783 0.08805 -3.12798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001540 0.000238 0.008636 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.446055e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 25 25 14 17 43 17 22 44 24 45 26 46 27 47 10 14 34 11 35 36 12 17 28 13 14 29 15 30 31 16 32 33 18 19 20 21 22 37 23 38 24 39 25 40 26 26 41 27 27 42 1.2748 1.3998 0.9948 1.2486 1.4033 1.0096 1.4126 0.9867 1.3984 0.9964 1.4185 0.994 1.4665 1.376 1.0219 1.4715 1.0252 1.0235 1.5753 1.5259 1.1075 1.573 1.5438 1.1077 1.5223 1.1048 1.1062 1.5165 1.1073 1.1052 1.4213 1.4194 1.4194 1.4194 1.4092 1.0944 1.4144 1.0961 1.4057 1.0972 1.4128 1.096 1.424 1.406 1.0941 1.4146 1.4028 1.0939 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 22 24 26 27 10 10 14 11 11 35 8 8 8 12 12 17 9 9 9 13 13 14 10 10 10 15 15 30 11 11 11 16 16 32 1 1 8 12 12 18 13 13 20 2 2 3 15 15 22 15 15 23 16 16 24 16 16 25 4 4 18 19 19 26 5 5 20 21 21 27 6 6 22 7 7 24 2 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 47 14 34 34 35 36 36 12 17 28 17 28 28 13 14 29 14 29 29 15 30 31 30 31 31 16 32 33 32 33 33 8 11 11 18 19 19 20 21 21 3 10 10 22 37 37 23 38 38 24 39 39 25 40 40 18 26 26 26 41 41 20 27 27 27 42 42 22 23 23 24 25 25 109.6772 114.9732 112.3685 107.2162 108.9044 121.5426 117.4729 120.0853 113.2212 115.0694 113.4756 114.7622 111.8676 106.702 109.3422 106.1772 107.5576 114.1389 106.0219 108.4382 110.1253 108.2451 109.8117 116.1216 105.874 105.9576 110.587 110.3172 107.5295 112.0656 107.1921 107.1388 111.0528 111.1491 108.0268 122.8827 120.6161 116.4664 120.1366 121.0997 118.7441 120.142 120.6538 118.9848 122.4784 112.6166 124.8618 120.4861 119.3861 120.1278 120.9926 119.7888 119.2046 119.8108 119.5058 120.6225 121.191 119.5649 119.2384 126.537 113.4073 120.0557 119.7769 121.4453 118.7684 125.6925 113.8495 120.4194 118.9826 121.6757 119.3262 119.1566 120.9046 119.9299 119.165 120.1675 120.5307 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 44 44 45 45 46 46 47 47 14 14 14 34 34 34 10 10 34 34 35 35 35 36 36 36 8 8 8 17 17 17 28 28 28 8 8 12 12 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 10 10 30 30 31 31 11 11 32 32 33 33 12 12 19 19 12 12 18 18 13 13 21 21 13 13 20 20 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 4 4 18 18 19 19 41 41 5 5 20 20 21 21 42 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 17 17 22 22 24 24 26 26 27 27 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 3 10 18 26 20 27 22 23 24 25 12 17 28 12 17 28 1 11 1 11 13 14 29 13 14 29 15 30 31 15 30 31 15 30 31 2 3 2 3 2 3 16 32 33 16 32 33 16 32 33 1 8 1 8 1 8 18 19 18 19 18 19 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 25 40 25 40 4 26 4 26 26 41 26 41 5 27 5 27 27 42 27 42 6 23 6 23 6 22 6 22 7 25 7 25 7 24 7 1.3214 -176.3953 -7.9996 171.9805 0.2437 177.9778 -0.2415 178.6751 12.1062 -172.1229 99.1209 -135.5586 -18.1848 -91.7296 33.5909 150.9647 -7.9028 169.9617 -176.7736 1.0909 70.1467 -51.2506 -169.1192 -62.6386 175.9641 58.0955 64.4321 -58.702 -172.7186 -62.1966 174.6693 60.6527 -177.9642 58.9018 -55.1148 -13.5198 168.8277 114.7383 -62.9142 -130.3786 51.9689 179.7919 57.7075 -58.0397 -61.1079 176.8077 61.0605 58.9504 -63.134 -178.8813 67.0415 -110.8746 -56.902 125.1819 -176.0084 6.0755 -101.1526 80.4747 19.4851 -158.8876 138.3118 -40.0609 99.1238 -75.4408 -141.0229 44.4125 -20.7279 164.7075 -178.7789 1.2049 -0.3682 179.6157 179.4881 0.8613 1.0932 -177.5336 -172.8767 4.3026 1.7781 178.9574 172.2906 -6.8301 -2.336 178.5432 179.2304 -0.7485 -0.7533 179.2678 -0.6889 -179.5618 177.9458 -0.9271 178.3096 0.7129 1.1623 -176.4344 0.3621 -178.197 179.4857 0.9265 0.1083 -178.8191 -179.9101 1.1625 -179.3549 -0.4466 -0.4519 178.4564 -4.8498 179.3951 173.0162 -2.7389 -173.5332 2.1793 5.0603 -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 = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 356.20179999999976 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5.556944 1.942445 5.471458 8.024035 7.705891 6.431767 6.690538 9.123196 9.354815 6.490867 10.298907 10.158545 4.512692 5.354293 8.203881 6.953010 3.618704 5.097402 7.225726 3.043681 7.536819 0.000000 6.746914 8.130225 8.696929 3.288723 2.143873 5.844750 0.994003 6.361774 8.263067 6.727729 6.815557 5.738906 6.144413 6.479130 5.190775 4.658948 7.871585 3.898422 6.245841 3.858890 4.403845 3.958214 6.293711 2.458261 3.255026 5.290093 1.978332 7.275893 6.766164 5.087380 6.493564 6.779489 6.502934 6.490248 8.576753 8.791464 3.173031 7.233169 4.569390 5.373566 7.293506 3.619916 8.946778 2.328977 3.100201 5.242416 0.000000 0.1995583 0.1795263 0.1125543 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= 302 302 302 302 302 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= 17699 LenP2D= 54740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.45D-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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1331.81057625327 -1331.78294986766 0.027626385609 -1332.16531853077 -0.382368663113 -1332.17699860092 -0.011680070152 -1332.35057196346 -0.173573362533 -1332.35580777370 -0.005235810243 -1332.35720935594 -0.001401582240 -1332.35743973099 -0.000230375054 -1332.35745875993 -0.000019028934 -1332.35723104492 0.000227715010 -1332.35723822301 -0.000007178096 -1332.35723452116 0.000003701852 -1332.35723932442 -0.000004803260 -1332.35723945923 -0.000000134813 -1332.35723946140 -0.000000002169 -1332.35723946188 -0.000000000477 -1332.35723946179 0.000000000089 -1332.35723946183 -0.000000000040 -1332.35723946 18 1.327261655058e+03 -8.339159455811e+03 3.068502717306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. 1.93963178e+00 -2.51375614e-01 -5.31986922e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 7 7 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 0.016190678 -0.045443101 0.052251299 0.005478462 0.001216874 -0.030230950 -0.050963013 -0.007098734 0.047495297 0.026003050 0.011648708 -0.003057638 0.000073773 0.005734990 0.026893931 0.007521701 0.022983176 -0.013540959 -0.004328315 0.024849209 0.018852193 0.000794072 -0.005812524 0.007991620 0.000702493 0.003452380 0.002314639 0.002469838 -0.015191224 0.004244724 -0.009271172 -0.003631381 -0.007876633 0.002151989 0.001839204 0.021065337 0.011335784 -0.006857763 0.000568311 -0.021314567 0.051977722 -0.051834227 0.006282544 -0.005867579 0.006948704 0.005696410 -0.010565182 0.001040089 0.040153289 0.001225353 -0.025399023 -0.003296597 -0.002319837 0.001979495 -0.010453050 -0.001476005 -0.000751825 0.000905911 0.000922401 -0.002743939 -0.000471320 0.000824839 -0.007142964 -0.014268946 0.001464115 -0.003385158 -0.004111797 -0.002527047 0.000762262 0.001109391 0.004912919 -0.014611054 -0.000043317 0.001615180 -0.003525210 0.000392220 -0.009442538 0.005297218 0.002336014 -0.016745872 -0.007243240 -0.000664661 0.012489645 -0.014175537 0.002219365 -0.005010435 0.009342510 -0.002064444 -0.001663865 -0.004043448 0.001051149 -0.002748659 -0.004485180 -0.003343267 0.000663738 -0.002661877 -0.004974496 0.001202126 -0.001639338 0.002162034 -0.002547325 -0.002949358 -0.002953750 -0.005073821 0.009440998 0.004188827 -0.000905161 -0.013165437 0.003726726 -0.001661407 0.001506201 -0.002129036 -0.001726642 0.002299525 -0.000481662 -0.003874407 0.003409973 0.000315695 -0.002241302 -0.003710181 -0.001908282 0.002168509 -0.001280615 0.000082146 0.002509722 -0.000419718 0.002051387 0.000914962 0.005173584 -0.002482322 0.006086249 -0.003682167 -0.000585569 0.004593652 -0.000683175 -0.004193518 -0.004181603 0.001961741 -0.001091845 -0.000682259 -0.006600801 0.052251299 0.013609111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1332.37935872882 -1332.37937573002 -0.000017001199 -1332.37937318921 0.000002540814 -1332.37941270470 -0.000039515489 -1332.37941699405 -0.000004289350 -1332.37941392233 0.000003071714 -1332.37941742969 -0.000003507354 -1332.37941756509 -0.000000135403 -1332.37941756631 -0.000000001218 -1332.37941756662 -0.000000000308 -1332.37941756665 -0.000000000033 -1332.37941756666 -0.000000000005 -1332.37941757 12 1.326200252788e+03 -8.280981543587e+03 3.040097654943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 -18.827196 -18.826146 -18.825951 -18.778670 -18.776863 -18.773480 -18.741424 -14.036331 -13.985916 -10.051077 -10.006948 -9.991740 -9.986179 -9.967806 -9.957712 -9.954014 -9.952380 -9.932095 -9.927455 -9.926971 -9.920885 -9.912813 -9.911460 -9.907310 -9.899722 -9.895465 -9.893754 -1.031122 -1.012197 -0.987562 -0.966618 -0.954425 -0.950786 -0.938385 -0.858375 -0.819660 -0.799466 -0.770495 -0.727561 -0.721659 -0.699181 -0.677586 -0.665807 -0.659341 -0.618490 -0.605017 -0.602492 -0.569990 -0.564922 -0.555454 -0.536018 -0.524536 -0.520909 -0.508058 -0.491853 -0.487318 -0.480120 -0.471147 -0.452749 -0.437702 -0.432019 -0.426865 -0.423791 -0.419614 -0.411257 -0.409124 -0.402201 -0.393964 -0.383273 -0.379712 -0.374771 -0.373228 -0.370314 -0.368758 -0.362542 -0.355148 -0.353895 -0.345538 -0.340242 -0.332223 -0.330530 -0.328824 -0.320866 -0.316439 -0.314705 -0.301989 -0.295927 -0.292210 -0.286058 -0.284661 -0.271197 -0.252922 -0.236808 -0.224348 -0.216422 -0.213252 -0.204486 -0.186831 -0.172635 -0.065660 -0.054928 -0.047058 -0.034514 -0.024076 -0.015499 -0.009068 0.023291 0.035999 0.056655 0.061171 0.065331 0.076191 0.080723 0.094010 0.100699 0.105736 0.108519 0.113162 0.118783 0.121080 0.127590 0.132707 0.136298 0.140895 0.142627 0.145344 0.149845 0.159554 0.164517 0.167834 0.171517 0.173473 0.178963 0.180590 0.183775 0.191133 0.193937 0.198680 0.206737 0.216174 0.220066 0.228990 0.234426 0.242095 0.252516 0.255408 0.264620 0.268742 0.279151 0.287052 0.295599 0.300594 0.304375 0.312973 0.317621 0.320754 0.329413 0.333012 0.338781 0.340632 0.352867 0.355082 0.358769 0.359879 0.366586 0.369560 0.373524 0.376473 0.378762 0.381058 0.385244 0.389698 0.398389 0.403917 0.407325 0.409448 0.417271 0.419842 0.429650 0.435457 0.444191 0.460940 0.463458 0.470068 0.473796 0.475688 0.481629 0.489240 0.492855 0.496248 0.506128 0.521095 0.522383 0.524558 0.532742 0.538468 0.554060 0.559931 0.564113 0.569584 0.583113 0.587257 0.589422 0.604603 0.608203 0.630387 0.639810 0.641810 0.646419 0.656718 0.668293 0.677853 0.687368 0.691256 0.705372 0.711094 0.714603 0.726836 0.736325 0.738508 0.754248 0.765344 0.773145 0.782210 0.788299 0.800128 0.812021 0.822777 0.826399 0.837604 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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 1.13250 0.85920 0.96912 0.86495 1.21517 1.08960 1.07605 0.44119 0.38350 0.26488 1.13235 0.85939 0.95230 0.88775 1.13388 1.26311 1.05234 0.36127 0.51248 0.27400 1.13254 0.85913 0.97705 0.85802 1.12549 1.02090 1.22811 0.25880 0.36824 0.39597 1.13220 0.85959 0.93170 0.90382 1.02827 1.19083 1.26006 0.25295 0.45848 0.51274 1.13224 0.85954 0.93892 0.90156 1.32598 1.16215 0.98032 0.54148 0.41415 0.23291 1.13230 0.85945 0.94765 0.89985 1.14434 1.07070 1.24151 0.34588 0.32238 0.47319 1.13224 0.85955 0.93545 0.92106 1.28932 1.07107 1.10786 0.55032 0.33497 0.31836 1.15915 0.83110 0.82480 0.72683 1.00395 1.10942 1.00274 0.17729 0.35968 0.18629 1.15926 0.83120 0.82889 0.76598 1.21750 0.89902 0.97132 0.55916 0.16802 0.16772 1.17433 0.81407 0.73472 0.59287 0.79894 0.94229 0.86921 0.01006 0.12077 0.08173 1.17440 0.81404 0.73245 0.59895 0.87155 0.81405 0.89501 0.09384 0.06886 0.18475 1.17427 0.81412 0.72210 0.71074 0.94967 0.84029 0.88020 0.28355 0.05913 0.15600 1.17428 0.81410 0.72289 0.69550 0.86405 0.87225 0.93623 0.12686 0.14448 0.25358 1.17456 0.81399 0.79222 0.24396 0.83318 0.75976 0.88013 0.07653 0.13609 0.03239 1.17436 0.81402 0.74933 0.39531 0.91052 0.86731 0.81489 -0.31531 -0.06148 0.10357 1.17440 0.81398 0.75565 0.39950 0.76870 0.90889 0.90383 0.20090 -0.18167 -0.31184 1.17469 0.81382 0.81047 0.25456 0.92435 0.70711 0.78563 0.11946 0.18590 0.06482 1.17431 0.81395 0.74310 0.56128 0.93462 0.87583 0.82949 0.19348 0.15027 0.24344 1.17435 0.81407 0.74663 0.56568 0.92466 0.88422 0.81342 0.13122 0.12094 0.22441 1.17431 0.81402 0.74251 0.57371 0.80489 0.90346 0.93251 0.26432 0.12547 0.20795 1.17436 0.81407 0.74689 0.56735 0.77953 0.90681 0.93416 0.25790 0.05775 0.17088 1.17438 0.81399 0.76461 0.31112 0.82305 0.87166 0.85519 -0.01375 0.06890 0.17832 1.17434 0.81412 0.74815 0.53204 0.92592 0.88703 0.81792 0.13674 0.08931 0.21708 1.17437 0.81395 0.76530 0.32097 0.85126 0.94374 0.75938 0.22452 -0.01150 -0.01594 1.17434 0.81409 0.74993 0.54032 0.77988 0.93859 0.91087 0.23743 0.09638 0.08221 1.17440 0.81398 0.76945 0.33906 0.94857 0.78390 0.81633 0.02691 0.04348 0.16031 1.17437 0.81399 0.76518 0.34122 0.85851 0.74286 0.95363 0.22502 -0.02642 -0.02477 0.50207 0.20048 0.51891 0.25149 0.51256 0.25735 0.50943 0.24421 0.51201 0.27429 0.51028 0.25782 0.48616 0.16928 0.49508 0.21062 0.50173 0.22537 0.51574 0.24497 0.51550 0.23706 0.50972 0.23095 0.51537 0.24578 0.51193 0.24060 0.51009 0.23229 0.46924 0.13899 0.44772 0.12888 0.47596 0.14119 0.46965 0.14591 0.46408 0.13119 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 O O O N N 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 -0.296162 -0.428869 -0.224238 -0.530639 -0.489263 -0.437247 -0.520207 -0.381265 -0.568082 -0.139005 -0.247910 -0.590085 -0.604235 0.257189 0.547499 0.567661 0.159189 -0.519766 -0.399603 -0.543146 -0.409707 0.152539 -0.342627 0.173940 -0.324035 0.123605 0.176417 0.297450 0.229596 0.230088 0.246366 0.213708 0.231900 0.344557 0.294298 0.272909 0.239287 0.247436 0.259330 0.238848 0.247476 0.257625 0.391764 0.423394 0.382850 0.384441 0.404728 0.00000 1.90501728e+00 -8.76587793e-01 -3.34945893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8421 -2.2281 -0.8513 5.3977 -157.3964 -170.8600 -144.0463 1.6748 8.4775 13.6513 0.0378 -13.4258 13.3879 1.6748 8.4775 13.6513 -1.4466 -60.3644 22.7409 83.4896 -35.7986 -17.4513 43.2754 -14.8488 -16.3840 -0.7727 -5787.2871 -5671.9438 -1072.4896 174.5809 419.7161 301.6406 74.5247 173.6942 -55.5023 -1974.7594 -1019.1512 -1139.5234 128.5747 -33.0487 95.0052 0 -1332.3794176 4.716E-9 4.666E-5 0.0281342,-9.9817212,9.953587,1.2451855,6.3027871,10.1494277 C01 [X(C18H20N2O7)] 1.9050173 -0.8765878 -0.3349459 @ -0.000041045 0.000051902 -0.000072377 0.000024778 0.000013706 0.000100264 0.000080460 0.000025020 -0.000024023 0.000274468 -0.000070186 0.000037749 -0.000073959 -0.000030313 -0.000015511 0.000018300 -0.000029549 0.000009249 -0.000135134 0.000026929 -0.000005217 -0.000079565 0.000083175 -0.000012991 -0.000001738 -0.000083091 -0.000074100 -0.000007255 -0.000050884 0.000020629 0.000029946 0.000059932 0.000086730 -0.000027676 0.000040255 0.000101298 -0.000000459 0.000005678 -0.000060865 0.000043884 -0.000092077 -0.000027652 -0.000006607 0.000024967 -0.000018425 -0.000041783 0.000028783 -0.000011491 -0.000045451 -0.000111101 -0.000112073 0.000017608 -0.000015853 -0.000039384 -0.000002356 -0.000005370 -0.000006977 -0.000026555 -0.000009512 -0.000013843 0.000034204 -0.000011118 0.000004739 -0.000040318 -0.000043204 0.000036957 0.000013758 0.000014564 -0.000005431 0.000040046 0.000024466 0.000058268 -0.000029512 0.000047695 0.000017463 0.000001038 0.000040527 0.000007278 -0.000062237 0.000116885 0.000059476 -0.000010032 0.000013522 -0.000034662 -0.000003379 -0.000000647 0.000016079 -0.000013244 -0.000040652 -0.000017659 0.000002001 0.000002030 -0.000021679 0.000039716 0.000005991 0.000013724 0.000010683 -0.000011256 -0.000011910 0.000038673 -0.000023990 -0.000009561 -0.000018667 0.000052473 0.000008250 0.000035266 0.000019099 0.000014759 0.000003702 0.000017351 0.000028147 0.000001330 0.000007830 0.000008261 0.000000397 -0.000008371 0.000003697 0.000002230 0.000012934 0.000002286 -0.000004416 -0.000007094 0.000006272 0.000004954 0.000008567 0.000010205 0.000017498 0.000007011 -0.000009472 -0.000065650 -0.000044551 -0.000016118 0.000031781 -0.000009348 0.000001010 -0.000027945 -0.000003561 0.000017091 -0.000001734 -0.000049562 -0.000048461 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216200 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H20N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.20179999999976 0 1 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6580.inp" -scrdir="/scratch/" chk=000216200-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216200 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 16 16 16 14 14 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 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 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 0 0 0 2 2 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| 0.000259 0.000070 0.100893 0.025233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.408618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2582.3042774632 310 728 310 99 99 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 0 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692167 0.000000 5.036001 2.322843 0.000000 7.190841 6.463613 7.319467 0.000000 5.214125 7.692062 8.004546 4.714134 0.000000 8.632837 6.377075 7.072837 2.663634 7.111249 0.000000 6.621053 7.676976 8.488505 2.722573 2.679710 5.378046 0.000000 2.328790 2.629947 3.660387 5.732807 5.501297 6.721859 6.001736 0.000000 2.957927 5.027475 6.338395 8.266404 7.136219 9.596467 7.827798 3.365865 0.000000 2.845432 2.435318 2.462782 5.977942 5.817975 6.624821 6.516471 1.466521 4.559016 0.000000 2.452183 4.602563 5.972039 6.852263 5.807680 8.345976 6.362306 2.483974 1.471488 3.858690 0.000000 3.658349 3.489109 3.081742 5.062590 4.965438 5.763963 5.671149 2.562716 5.801215 1.575295 4.839117 0.000000 3.015227 5.985625 7.232387 6.842280 5.047873 8.749723 5.745719 3.616021 2.555898 4.911102 1.572966 5.540708 0.000000 1.274835 3.851885 4.740703 6.476619 5.294057 7.826054 6.175519 1.375983 2.408863 2.480983 1.543810 3.471862 2.555121 0.000000 4.801444 3.620839 3.693887 3.785264 5.018178 4.241785 4.995963 3.201408 6.521067 2.628834 5.394749 1.522341 6.027459 4.306012 0.000000 3.547907 6.119045 7.309643 5.558185 3.778259 7.697745 4.241236 3.725031 3.883861 4.906242 2.562429 5.117382 1.516455 3.042551 5.336517 0.000000 4.155956 1.399846 1.248576 6.550356 7.199099 6.602626 7.582058 2.479109 5.273557 1.525891 4.803140 2.530252 6.075959 3.652403 3.110147 6.156152 0.000000 5.097329 4.547635 5.041147 2.511898 4.094771 3.723001 3.617498 3.638502 6.653789 3.572913 5.336397 2.551491 5.650982 4.519189 1.421268 4.661919 4.291038 0.000000 5.969369 3.595024 3.496038 4.215799 6.333756 3.725926 6.005702 4.140046 7.464348 3.406717 6.447265 2.562113 7.241644 5.403556 1.419391 6.609523 3.233515 2.444369 0.000000 3.481629 6.517891 7.295128 5.379676 2.507725 7.652295 3.731389 4.009625 4.774881 4.850278 3.486024 4.708084 2.544823 3.379413 5.037956 1.419423 6.264438 4.335600 6.419244 0.000000 4.694150 6.226758 7.697182 4.824154 4.213285 6.965029 3.726178 4.219982 4.619373 5.447567 3.276595 5.569719 2.551336 3.913140 5.402448 1.419429 6.502497 4.507402 6.528700 2.445848 0.000000 6.415951 5.281783 5.960668 1.403259 4.824192 2.433889 3.533304 4.787556 7.672018 4.806736 6.329357 3.849427 6.589309 5.718311 2.457266 5.483653 5.265888 1.409224 2.818962 5.283580 4.985472 0.000000 7.132287 4.482228 4.726553 3.671437 6.839089 2.439711 5.963519 5.179630 8.382742 4.687534 7.289726 3.865023 7.996587 6.441603 2.466277 7.215504 4.445828 2.831464 1.414354 7.100182 6.868534 2.450056 0.000000 4.560674 6.945770 7.629625 4.403975 1.412644 6.853984 2.443133 4.671733 6.025537 5.307808 4.643870 4.764241 3.830743 4.392993 4.769314 2.444305 6.664805 3.784209 6.110370 1.405703 2.806420 4.522984 6.601492 0.000000 5.549589 6.672274 8.012290 3.703161 3.678708 6.070659 2.445392 4.857640 5.913141 5.859613 4.500276 5.616731 3.852080 4.823484 5.150402 2.467354 6.887783 3.978825 6.220430 2.839551 1.412783 4.167718 6.345546 2.446445 0.000000 7.323568 5.246585 5.826889 2.363198 6.196824 1.398409 4.879160 5.449679 8.474449 5.263393 7.236799 4.365799 7.709503 6.575210 2.843544 6.728148 5.325855 2.454371 2.439777 6.617729 6.188546 1.424033 1.406029 5.930844 5.442209 0.000000 5.472990 6.992748 7.953481 3.416367 2.369093 5.990830 1.418491 5.034925 6.499083 5.768711 5.048695 5.206274 4.337821 5.003760 4.800833 2.827658 6.938515 3.555711 5.978644 2.447593 2.425788 3.873251 6.179159 1.414588 1.402812 5.276254 0.000000 2.407639 3.210067 2.730455 6.904470 6.072225 7.657100 7.166303 2.076253 4.494211 1.107511 4.025559 2.163398 5.032099 2.531791 3.525482 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6.947518 7.173993 3.427436 6.941988 4.184002 6.594639 3.798601 2.601058 8.665800 8.215035 4.392406 8.006290 8.528756 4.345199 0.000000 3.007092 6.750042 7.264054 6.242004 2.796264 8.420600 4.615980 4.149186 4.718317 4.828832 3.634104 4.746103 2.745841 3.311166 5.377375 2.180097 6.319963 4.899797 6.787022 1.097240 3.440148 6.004178 7.629759 2.179740 3.936352 7.296458 3.444674 4.787578 4.307911 3.813281 5.549481 3.673981 2.420045 4.763567 4.634582 5.347957 3.882942 7.375599 0.000000 5.182334 6.282694 8.004662 5.394181 5.308590 7.311802 4.609225 4.538176 4.452373 5.885529 3.290574 6.216281 2.759037 4.253851 6.005547 2.179701 6.771248 5.195929 7.005362 3.439312 1.095976 5.559417 7.277605 3.902365 2.170187 6.623755 3.416573 6.473678 2.754114 5.931637 7.318448 2.612693 3.800283 4.169151 5.207682 4.454635 4.608610 7.796384 4.346012 0.000000 8.062137 4.938154 5.067865 4.520283 7.912094 2.661750 6.958332 6.046538 9.214430 5.478231 8.196441 4.753807 8.987669 7.357787 3.464078 8.256296 4.980176 3.925315 2.193623 8.183883 7.867700 3.434394 1.094093 7.691613 7.347159 2.157466 7.231134 6.436525 7.674897 5.589372 4.863220 9.725400 9.626940 5.694337 9.722513 9.897533 5.019750 2.520091 8.706709 8.207858 0.000000 6.505036 7.041059 8.521738 3.463620 4.529478 5.708340 2.667106 5.548833 6.640951 6.537468 5.270010 6.271855 4.739986 5.671450 5.578669 3.465782 7.404886 4.341873 6.469019 3.933252 2.194446 4.177367 6.360810 3.432020 1.093890 5.316913 2.160472 7.306519 4.740688 5.975256 7.327019 4.909439 5.610558 5.177109 7.318230 6.834677 3.845680 7.471600 5.029936 2.522694 7.283754 0.000000 5.627448 0.994782 2.408205 7.036948 8.605211 6.588233 8.478895 3.622803 5.826289 3.299213 5.516144 4.235710 6.933406 4.820528 4.248536 7.083179 1.971536 5.244564 3.903286 7.500865 7.120615 5.829622 4.652257 7.885983 7.522941 5.563824 7.870236 3.993391 5.092245 5.195582 4.505372 7.548900 7.479817 3.205634 6.291708 6.465128 5.834874 3.536100 7.741675 7.115696 4.890896 7.809432 0.000000 6.882633 6.834699 7.680668 1.009648 3.869601 3.667466 1.713424 5.707996 8.023831 6.063486 6.568465 5.149008 6.344578 6.253452 4.083974 4.958567 6.846404 2.681070 4.791402 4.670490 4.270523 2.045691 4.474399 3.576092 3.036827 3.263663 2.535718 6.899526 6.182178 4.937966 5.967300 6.932599 6.997872 5.518055 8.544838 8.529554 2.555354 5.877157 5.557207 4.965919 5.399566 2.921766 7.510013 0.000000 4.891867 7.847441 7.963383 5.562004 0.986733 7.841286 3.663786 5.554891 7.057784 5.771697 5.839095 4.969295 5.080914 5.207703 5.301062 4.020888 7.220969 4.599786 6.654622 2.618345 4.737612 5.506049 7.321982 2.007520 4.438647 6.832375 3.230544 5.845089 6.295396 3.923418 5.565435 5.956384 4.907165 6.138761 7.005551 7.740796 3.594106 7.346504 2.494360 5.823790 8.391198 5.370579 8.776291 4.774335 0.000000 8.743344 6.917074 7.735913 2.081006 6.729077 0.996369 4.731710 6.947681 9.659215 7.003480 8.341664 6.119762 8.576100 7.934439 4.624622 7.417275 7.157397 3.809116 4.382033 7.365093 6.587092 2.404881 3.239041 6.464997 5.556944 1.942445 5.471458 8.024035 7.705891 6.431767 6.690538 9.123197 9.354815 6.490867 10.298907 10.158545 4.512692 5.354292 8.203881 6.953010 3.618704 5.097402 7.225727 3.043680 7.536819 0.000000 6.746914 8.130225 8.696929 3.288723 2.143874 5.844749 0.994003 6.361774 8.263067 6.727729 6.815558 5.738907 6.144414 6.479131 5.190776 4.658948 7.871585 3.898422 6.245841 3.858891 4.403846 3.958213 6.293712 2.458261 3.255026 5.290092 1.978333 7.275894 6.766164 5.087381 6.493564 6.779490 6.502934 6.490248 8.576753 8.791465 3.173032 7.233169 4.569390 5.373566 7.293506 3.619916 8.946778 2.328978 3.100202 5.242415 0.000000 C18H20N2O7 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 0 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1995583 0.1795263 0.1125543 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= 17699 LenP2D= 54740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.45D-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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1331.84769027499 -1331.72225375171 0.125436523283 -1332.13851838254 -0.416264630834 -1332.11820537715 0.020313005388 -1332.32972725733 -0.211521880182 -1332.37661166427 -0.046884406931 -1332.37855116245 -0.001939498188 -1332.37918723820 -0.000636075752 -1332.37929321201 -0.000105973801 -1332.37929746074 -0.000004248730 -1332.37943642341 -0.000138962673 -1332.37944217331 -0.000005749896 -1332.37944025050 0.000001922801 -1332.37944272967 -0.000002479165 -1332.37944277141 -0.000000041746 -1332.37944277479 -0.000000003375 -1332.37944277525 -0.000000000459 -1332.37944277531 -0.000000000061 -1332.37944277525 0.000000000056 -1332.37944278 19 1.326200072027e+03 -8.280981473643e+03 3.040097681378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 402652400 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= 750000000 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= 2.09D-14 1.00D-09 XBig12= 4.47D+02 8.04D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.44D+02 1.87D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 4.88D-01 1.01D-01. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 5.06D-04 1.34D-03. 112 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 9.07D-08 1.68D-05. 15 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 6.55D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.88D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 694 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.263 -19.481 230.728 -11.258 8.141 194.979 458.893 -54.061 419.288 -55.607 35.633 424.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11388.900S 2017-11-22T23:19:29.000+01:00 -18.82721 -18.82614 -18.82596 -18.77867 -18.77686 -18.77348 -18.74141 -14.03634 -13.98592 -10.05107 -10.00694 -9.99175 -9.98618 -9.96780 -9.95772 -9.95401 -9.95238 -9.93211 -9.92747 -9.92698 -9.92089 -9.91281 -9.91146 -9.90731 -9.89973 -9.89547 -9.89375 -1.03112 -1.01220 -0.98757 -0.96662 -0.95442 -0.95078 -0.93838 -0.85837 -0.81966 -0.79947 -0.77050 -0.72756 -0.72166 -0.69918 -0.67758 -0.66581 -0.65934 -0.61849 -0.60502 -0.60249 -0.56999 -0.56492 -0.55546 -0.53602 -0.52454 -0.52091 -0.50806 -0.49185 -0.48732 -0.48012 -0.47114 -0.45275 -0.43770 -0.43202 -0.42687 -0.42379 -0.41961 -0.41126 -0.40913 -0.40220 -0.39397 -0.38327 -0.37971 -0.37477 -0.37323 -0.37031 -0.36876 -0.36254 -0.35515 -0.35389 -0.34554 -0.34024 -0.33222 -0.33053 -0.32883 -0.32086 -0.31644 -0.31470 -0.30199 -0.29593 -0.29221 -0.28605 -0.28466 -0.27119 -0.25292 -0.23682 -0.22435 -0.21642 -0.21325 -0.20449 -0.18683 -0.17264 -0.06565 -0.05493 -0.04707 -0.03451 -0.02408 -0.01550 -0.00908 0.02330 0.03599 0.05666 0.06118 0.06533 0.07619 0.08072 0.09401 0.10069 0.10573 0.10852 0.11316 0.11879 0.12108 0.12759 0.13271 0.13630 0.14090 0.14263 0.14534 0.14983 0.15955 0.16451 0.16784 0.17152 0.17347 0.17896 0.18059 0.18377 0.19113 0.19394 0.19867 0.20671 0.21617 0.22004 0.22900 0.23439 0.24211 0.25253 0.25538 0.26463 0.26876 0.27914 0.28707 0.29565 0.30059 0.30437 0.31294 0.31761 0.32077 0.32942 0.33301 0.33877 0.34063 0.35286 0.35508 0.35879 0.35987 0.36659 0.36957 0.37352 0.37647 0.37876 0.38104 0.38524 0.38971 0.39839 0.40391 0.40732 0.40947 0.41730 0.41988 0.42967 0.43545 0.44416 0.46098 0.46348 0.47006 0.47379 0.47569 0.48161 0.48923 0.49285 0.49624 0.50613 0.52109 0.52241 0.52455 0.53275 0.53844 0.55406 0.55995 0.56413 0.56959 0.58312 0.58726 0.58942 0.60460 0.60821 0.63037 0.63981 0.64181 0.64643 0.65673 0.66829 0.67784 0.68738 0.69126 0.70537 0.71109 0.71460 0.72684 0.73631 0.73849 0.75425 0.76536 0.77316 0.78221 0.78830 0.80015 0.81203 0.82278 0.82640 0.83760 0.84397 0.85323 0.86139 0.87954 0.88548 0.89298 0.89979 0.91723 0.92260 0.93442 0.93955 0.95056 0.95186 0.96892 0.98016 0.98719 0.99787 1.00756 1.01982 1.02968 1.03723 1.05494 1.06899 1.07339 1.08960 1.11015 1.12514 1.13080 1.14225 1.15861 1.17144 1.17256 1.20078 1.21126 1.22951 1.24817 1.26973 1.29783 1.31254 1.33622 1.35989 1.42111 1.43512 1.49154 1.51106 1.54228 1.65353 1.68649 1.70654 1.73224 1.75243 1.76376 1.81135 22.27083 22.29210 22.41523 22.44752 22.52601 22.54821 22.56921 22.58934 22.60479 22.60857 22.63455 22.65072 22.66091 22.67302 22.68671 22.72415 22.76372 22.80965 31.46710 31.51295 41.45759 41.48765 41.50271 41.53202 41.54391 41.56552 41.57613 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 O O O N N 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 -0.296331 -0.428834 -0.224196 -0.530636 -0.489215 -0.437267 -0.520195 -0.381378 -0.568157 -0.139222 -0.247938 -0.589907 -0.604025 0.257636 0.547536 0.567569 0.159192 -0.519794 -0.399711 -0.542788 -0.409725 0.152407 -0.342561 0.173561 -0.324009 0.123612 0.176368 0.297428 0.229580 0.230060 0.246360 0.213670 0.231832 0.344583 0.294305 0.272917 0.239321 0.247465 0.259278 0.238866 0.247489 0.257648 0.391773 0.423398 0.382870 0.384434 0.404727 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 O O N N C C C C C C C C C C C C C C C C C C -0.296331 -0.037061 -0.224196 -0.107238 -0.106345 -0.052832 -0.115468 -0.036795 -0.000935 0.158206 -0.018357 -0.113487 -0.158522 0.257636 0.547536 0.567569 0.159192 -0.280473 -0.152246 -0.283509 -0.170859 0.152407 -0.095071 0.173561 -0.066360 0.123612 0.176368 0.00000 -1.84043451e+00 -1.03147588e+00 -2.43074938e-01 2.58263035e+02 -1.94806072e+01 2.30728386e+02 -1.12577688e+01 8.14105640e+00 1.94979023e+02 -3.7712 -2.1418 -0.0009 -0.0006 -0.0004 5.3460 15.8546 29.4908 37.8087 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 15.6331 29.3508 37.7809 49.3007 56.2506 61.8674 68.5408 75.2399 81.1928 113.3832 121.9658 147.3185 162.4862 169.8440 208.1438 220.6682 248.1564 259.4708 268.5710 276.9803 280.5551 302.0458 314.7451 316.4189 326.9438 336.0080 343.4929 372.1930 398.7457 428.7106 434.2564 439.0854 448.7108 461.0486 502.6051 524.9215 532.9436 539.5497 543.7780 553.5126 569.4319 578.9373 588.1687 593.5647 608.4864 620.2641 643.5681 651.9334 703.1117 707.2739 710.3779 725.8590 740.9973 746.8940 759.2058 766.4028 803.1450 816.2347 826.9168 845.5701 855.9478 863.5115 882.9289 904.3030 923.5744 933.4174 942.6905 943.9754 963.4806 990.6145 1007.4764 1071.4171 1072.5405 1088.1404 1103.0930 1108.5290 1122.6047 1139.6681 1144.0824 1162.1677 1173.1034 1184.7070 1192.6571 1195.8681 1201.1955 1211.5224 1229.9079 1247.0743 1259.3653 1279.5853 1284.2526 1287.2454 1289.5787 1317.3101 1320.7641 1340.6326 1345.3109 1372.7322 1382.4300 1409.4597 1416.1008 1431.1665 1433.6768 1458.8715 1461.7961 1492.3961 1517.0348 1526.4541 1591.0211 1611.0880 1620.0090 1623.0948 1625.7646 1636.3762 1665.1622 2992.8892 2997.8894 3002.6006 3017.6228 3063.4296 3066.9946 3126.7542 3134.2090 3134.9452 3153.2898 3168.0908 3171.6554 3178.6375 3461.0282 3481.3172 3522.8862 3527.0349 3554.1878 3595.0420 3622.8737 6.2807 8.0722 5.5092 6.9039 6.9850 6.2627 5.6823 9.7714 5.7974 5.5512 6.2333 6.0084 5.9421 6.6333 5.9341 5.6957 2.7961 4.3112 3.2639 3.0016 2.6131 2.5278 2.4711 1.3203 3.5977 3.7628 3.7620 5.2762 4.2831 5.0796 3.1133 3.2856 3.5539 3.2108 3.7235 2.5189 1.9697 1.4333 1.5161 2.6942 5.1812 4.9464 1.7981 2.1811 1.6526 4.1412 2.1180 2.4919 5.2419 3.9013 4.1919 6.3109 3.4934 4.8195 4.0724 5.3261 2.8128 1.4259 1.4859 1.6297 1.6793 1.2390 2.6929 4.0961 2.5057 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