Gaussian 09 GINC-KIMIK2020 CBGUSER 000045657 EM64L-G09RevD.01 14-May-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 208.17389999999995 2 1 AuxInfo=1/0/N:6,7,8,11,12,13,4,5,14,15,16,17,3,9,10,1,2/E:(1,2,3)(4,5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.4,17.4/rA:45N4N4CCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s1;s5;s2;s2;s2;s2;s9;s9;s10s14;s10s15;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26991.inp" -scrdir="/scratch/" chk=000045657.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 000045657 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 3 6 7 8 10 11 12 13 4 18 19 5 20 21 9 22 23 24 25 26 27 28 29 30 31 32 14 15 16 17 33 34 35 36 37 38 39 40 41 16 44 17 45 42 43 1.5219 1.5219 1.5219 1.5219 1.4462 1.5553 1.5554 1.5611 1.5256 1.0964 1.0953 1.5344 1.094 1.0952 1.508 1.0979 1.098 1.0941 1.0941 1.0941 1.0926 1.0949 1.094 1.0924 1.0939 1.095 1.3864 1.3865 1.3949 1.3949 1.0943 1.0933 1.0944 1.0943 1.0944 1.0934 1.0952 1.0944 1.0945 1.3949 1.0863 1.3948 1.0863 1.0862 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 6 6 7 10 10 10 11 11 12 1 1 1 4 4 18 3 3 3 5 5 20 4 4 4 9 9 22 1 1 1 24 24 25 1 1 1 27 27 28 1 1 1 30 30 31 5 5 14 2 2 16 2 2 2 33 33 34 2 2 2 36 36 37 2 2 2 39 39 40 9 9 16 9 9 17 10 10 14 10 10 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 6 7 8 7 8 8 11 12 13 12 13 13 4 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 44 44 17 45 45 14 42 42 15 43 43 109.472 109.4626 109.475 109.4719 109.4719 109.474 111.6999 111.7182 115.0873 107.7799 105.0049 104.9792 110.7121 107.6208 106.7372 111.064 111.7125 108.8095 115.4178 111.2583 110.5004 105.6437 106.5129 107.0282 113.8744 109.2821 109.3209 109.4311 109.2654 105.3149 108.4198 108.688 108.3895 110.3551 110.5487 110.3731 110.1858 107.9403 108.7848 108.5815 111.3926 109.8924 110.265 108.805 107.9214 111.4674 108.4658 109.8498 119.3926 119.3925 121.2149 120.0115 119.9988 119.9897 108.4111 108.9693 107.966 109.651 110.6904 111.0818 108.4165 107.9564 108.9229 110.7101 109.6963 111.0657 108.23 108.6114 108.6259 109.3722 109.3469 112.5568 119.3922 121.1238 119.4838 119.3861 121.1825 119.4313 120.0052 121.8037 118.1911 120.0119 123.6385 116.3496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 5 5 15 15 5 5 14 14 2 2 17 17 2 2 16 16 9 9 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 18 19 4 18 19 4 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 20 21 5 20 21 5 20 21 9 22 23 9 22 23 9 22 23 14 15 14 15 14 15 16 44 16 44 17 45 17 45 14 42 14 42 15 43 15 43 10 42 10 42 10 43 10 43 -179.7817 58.6673 -57.9979 -59.7857 178.6634 61.9981 60.2147 -61.3362 -178.0015 60.0341 -179.9873 -60.0047 -59.9562 60.0224 -179.995 -179.9604 -59.9818 60.0008 71.8658 -169.7168 -50.5148 -168.1381 -49.7207 69.4813 -48.1352 70.2822 -170.5158 -72.7762 49.7609 168.9125 167.2202 -70.2427 48.9088 47.2172 169.7543 -71.0941 60.0062 -120.0012 -60.809 119.1835 179.6085 -0.3989 177.4563 -63.2555 57.4957 -59.4606 59.8276 -179.4212 52.0682 171.3564 -67.8923 -177.6602 -57.6786 63.0207 59.2679 179.2495 -60.0512 -52.2783 67.7033 -171.5975 -179.8538 -61.2063 61.5209 -56.6131 62.0343 -175.2384 56.9012 175.5486 -61.7242 -177.7264 -57.3797 61.3664 -58.2257 62.121 -179.1329 63.4602 -176.1931 -57.447 -57.6437 179.6546 64.8719 178.993 56.2913 -58.4913 65.402 -57.2997 -172.0823 -90.0018 90.0034 32.6183 -147.3766 147.4521 -32.5427 -179.9974 0.1292 -0.0027 -179.8761 -179.9964 0.1299 0.0088 -179.8649 179.9998 0.0125 0.0072 -179.98 -179.9936 -0.0302 -0.001 179.9623 -0.0054 179.9823 179.8701 -0.1422 -0.0069 -179.9728 179.869 -0.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 11138 LenP2D= 35273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.91D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00228 0.00230 0.00233 0.00242 0.00253 0.00299 0.00322 0.00418 0.00513 0.01045 0.01683 0.01756 0.02145 0.02177 0.02189 0.02197 0.02219 0.02261 0.02383 0.03599 0.03756 0.03864 0.04661 0.04812 0.04897 0.05024 0.05107 0.05233 0.05426 0.05573 0.05632 0.05711 0.05749 0.05770 0.05776 0.05792 0.05800 0.05826 0.05842 0.05857 0.05864 0.05955 0.06485 0.08284 0.08775 0.09974 0.11947 0.12513 0.13360 0.14549 0.14846 0.15016 0.15342 0.15618 0.15880 0.15929 0.15969 0.15991 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16037 0.16056 0.16061 0.16148 0.16265 0.16536 0.16971 0.19488 0.21359 0.21988 0.22795 0.23726 0.24908 0.25068 0.26134 0.26852 0.27441 0.29001 0.29961 0.30207 0.30348 0.30696 0.31755 0.32756 0.33360 0.33885 0.33958 0.34067 0.34114 0.34217 0.34235 0.34249 0.34280 0.34306 0.34312 0.34316 0.34326 0.34338 0.34343 0.34353 0.34357 0.34358 0.34374 0.34404 0.34435 0.34452 0.34589 0.34689 0.34812 0.35214 0.35248 0.35392 0.35913 0.37785 0.42543 0.43592 0.46539 0.47183 0.47960 0.49040 RFO step: Lambda=-3.55005644D-08. 1 2 0.00138749 0.00000077 0.00000047 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D117 2.94062 2.89629 2.88850 2.89293 2.89308 2.90628 2.91091 2.89400 2.90782 2.08809 2.08743 2.95042 2.08809 2.08837 2.88549 2.09147 2.09005 2.07999 2.07991 2.07999 2.07661 2.08005 2.08029 2.07648 2.08001 2.08005 2.68584 2.67537 2.67400 2.66218 2.08034 2.07529 2.07847 2.08022 2.07836 2.07569 2.07912 2.07800 2.07758 2.66263 2.07118 2.67390 2.07058 2.06916 2.06368 1.88299 1.93772 1.93750 1.90017 1.89430 1.91013 1.91925 1.90882 1.96696 1.91225 1.87770 1.87783 2.01641 1.83909 1.84637 1.92654 1.93783 1.89082 1.94414 1.92876 1.93780 1.86652 1.90928 1.87469 2.03639 1.86217 1.90779 1.88579 1.91549 1.84606 1.90581 1.90557 1.90523 1.91425 1.91972 1.91314 1.91393 1.89843 1.90418 1.90873 1.92391 1.91444 1.91732 1.90491 1.89704 1.92196 1.90806 1.91436 2.11044 2.11459 2.05493 2.06609 2.11755 2.09909 1.89725 1.91387 1.89611 1.91278 1.92524 1.91835 1.89637 1.89565 1.91207 1.92702 1.91714 1.91531 1.88392 1.91458 1.91480 1.90950 1.90684 1.93349 2.11861 2.09688 2.06685 2.12386 2.09185 2.06691 2.08740 2.12781 2.06770 2.08221 2.13667 2.06416 -3.08946 1.06242 -0.93828 -1.00869 -3.13999 1.14249 1.12024 -1.01106 -3.01177 1.07015 -3.12022 -1.02912 -1.03432 1.05848 -3.13359 -3.11219 -1.01938 1.07172 1.15717 -3.03937 -0.95155 -3.05557 -0.96893 1.11889 -0.98763 1.09902 -3.09635 -1.13611 0.97276 3.06008 3.08041 -1.09390 0.99342 1.00882 3.11769 -1.07817 1.03315 -2.14066 -1.06741 2.04196 3.12797 -0.04585 3.13865 -1.05371 1.04321 -1.04604 1.04478 -3.14148 0.99050 3.08133 -1.10494 -3.13088 -1.03408 1.05779 1.04747 -3.13892 -1.04705 -0.98900 1.10780 -3.08352 -3.13119 -1.05189 1.07579 -1.01259 1.06671 -3.08879 1.04635 3.12564 -1.02986 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0.00002 -0.00002 -0.00004 0.00001 -0.00004 0.00010 0.00002 -0.00005 -0.00006 -0.00002 0.00011 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00005 0.00007 0.00003 -0.00009 0.00001 0.00008 -0.00001 -0.00003 -0.00004 0.00004 0.00013 -0.00002 -0.00012 0.00001 -0.00004 0.00002 -0.00003 -0.00006 0.00009 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00006 -0.00002 -0.00004 0.00001 0.00003 0.00052 0.00052 0.00054 0.00056 0.00055 0.00058 0.00061 0.00061 0.00063 0.00015 0.00016 0.00018 0.00012 0.00013 0.00014 0.00009 0.00010 0.00012 0.00044 0.00044 0.00047 0.00045 0.00045 0.00048 0.00042 0.00042 0.00045 0.00046 0.00046 0.00044 0.00052 0.00052 0.00050 0.00050 0.00050 0.00049 0.00097 0.00155 0.00096 0.00154 0.00103 0.00161 0.00055 0.00062 0.00054 0.00061 0.00068 0.00060 0.00061 0.00068 0.00059 0.00074 0.00072 0.00083 0.00086 0.00083 0.00095 0.00070 0.00067 0.00079 0.00008 -0.00001 0.00001 -0.00005 -0.00013 -0.00011 0.00002 -0.00006 -0.00004 0.00080 0.00090 0.00082 0.00079 0.00090 0.00082 0.00079 0.00089 0.00081 -0.00046 -0.00042 -0.00044 -0.00051 -0.00047 -0.00049 -0.00052 -0.00049 -0.00050 0.00021 0.00004 0.00016 -0.00001 0.00013 -0.00004 -0.00010 -0.00004 0.00007 0.00012 0.00010 0.00006 -0.00007 -0.00010 0.00048 0.00027 -0.00009 -0.00031 -0.00050 -0.00049 0.00009 0.00010 0.00001 0.00022 -0.00004 0.00017 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00002 0.00000 0.00016 -0.00005 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00004 0.00000 0.00002 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00005 0.00004 -0.00023 0.00009 0.00002 0.00006 0.00017 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0.00078 0.00077 0.00088 0.00078 0.00073 0.00070 0.00080 0.00092 0.00089 0.00099 0.00074 0.00071 0.00081 -0.00019 -0.00031 -0.00028 -0.00035 -0.00047 -0.00043 -0.00024 -0.00036 -0.00033 0.00118 0.00124 0.00114 0.00114 0.00120 0.00110 0.00113 0.00119 0.00109 -0.00059 -0.00057 -0.00054 -0.00062 -0.00060 -0.00057 -0.00058 -0.00056 -0.00053 -0.00030 -0.00041 -0.00033 -0.00045 -0.00038 -0.00049 -0.00001 0.00006 0.00010 0.00017 0.00001 0.00002 -0.00010 -0.00009 0.00040 0.00023 -0.00020 -0.00037 -0.00041 -0.00051 0.00021 0.00010 0.00005 0.00021 -0.00002 0.00014 -0.00005 0.00004 -0.00006 0.00004 2.94064 2.89624 2.88852 2.89293 2.89323 2.90623 2.91091 2.89395 2.90783 2.08810 2.08743 2.95046 2.08809 2.08839 2.88552 2.09145 2.09009 2.07999 2.07991 2.07999 2.07661 2.08006 2.08030 2.07648 2.08002 2.08007 2.68584 2.67541 2.67398 2.66219 2.08035 2.07531 2.07847 2.08022 2.07837 2.07567 2.07913 2.07799 2.07759 2.66268 2.07118 2.67392 2.07059 2.06917 2.06369 1.88299 1.93773 1.93746 1.90021 1.89424 1.91017 1.91903 1.90891 1.96698 1.91231 1.87787 1.87772 2.01641 1.83905 1.84638 1.92654 1.93787 1.89079 1.94418 1.92874 1.93777 1.86656 1.90930 1.87464 2.03640 1.86213 1.90785 1.88579 1.91548 1.84602 1.90581 1.90557 1.90522 1.91425 1.91971 1.91315 1.91392 1.89844 1.90421 1.90874 1.92387 1.91445 1.91736 1.90487 1.89708 1.92195 1.90805 1.91435 2.11045 2.11458 2.05494 2.06607 2.11753 2.09915 1.89733 1.91378 1.89609 1.91288 1.92521 1.91834 1.89634 1.89568 1.91223 1.92700 1.91701 1.91530 1.88389 1.91460 1.91478 1.90940 1.90692 1.93351 2.11861 2.09689 2.06683 2.12385 2.09187 2.06691 2.08736 2.12789 2.06766 2.08219 2.13667 2.06418 -3.08920 1.06270 -0.93796 -1.00837 -3.13966 1.14286 1.12059 -1.01069 -3.01136 1.07030 -3.12007 -1.02895 -1.03421 1.05860 -3.13347 -3.11212 -1.01931 1.07181 1.15739 -3.03914 -0.95129 -3.05533 -0.96867 1.11918 -0.98740 1.09926 -3.09607 -1.13537 0.97348 3.06079 3.08121 -1.09312 0.99418 1.00957 3.11843 -1.07745 1.03457 -2.13863 -1.06598 2.04400 3.12946 -0.04374 3.13942 -1.05284 1.04399 -1.04527 1.04566 -3.14070 0.99127 3.08220 -1.10416 -3.13014 -1.03337 1.05859 1.04838 -3.13803 -1.04606 -0.98826 1.10852 -3.08270 -3.13138 -1.05221 1.07551 -1.01293 1.06624 -3.08922 1.04610 3.12528 -1.03018 -2.99587 -0.92356 1.15475 -0.91204 1.16028 -3.04460 1.18511 -3.02575 -0.94745 -1.28883 2.88529 0.89673 2.88520 0.77614 -1.21242 0.86008 -1.24898 3.04565 -1.10452 2.12513 0.99196 -2.06157 2.99695 -0.05658 -3.03736 0.05929 0.01910 3.11575 3.03730 -0.06769 -0.01895 -3.12394 3.09447 -0.02167 -0.01585 -3.13199 -3.09338 0.02961 0.01601 3.13900 -0.00208 3.11493 -3.09948 0.01754 0.00172 -3.12204 3.10722 -0.01654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.005179 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223915e-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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 3 6 7 8 10 11 12 13 4 18 19 5 20 21 9 22 23 24 25 26 27 28 29 30 31 32 14 15 16 17 33 34 35 36 37 38 39 40 41 16 44 17 45 42 43 1.5561 1.5327 1.5285 1.5309 1.5309 1.5379 1.5404 1.5314 1.5388 1.105 1.1046 1.5613 1.105 1.1051 1.5269 1.1068 1.106 1.1007 1.1006 1.1007 1.0989 1.1007 1.1008 1.0988 1.1007 1.1007 1.4213 1.4157 1.415 1.4088 1.1009 1.0982 1.0999 1.1008 1.0998 1.0984 1.1002 1.0996 1.0994 1.409 1.096 1.415 1.0957 1.095 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 6 6 7 10 10 10 11 11 12 1 1 1 4 4 18 3 3 3 5 5 20 4 4 4 9 9 22 1 1 1 24 24 25 1 1 1 27 27 28 1 1 1 30 30 31 5 5 14 2 2 16 2 2 2 33 33 34 2 2 2 36 36 37 2 2 2 39 39 40 9 9 16 9 9 17 10 10 14 10 10 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 6 7 8 7 8 8 11 12 13 12 13 13 4 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 44 44 17 45 45 14 42 42 15 43 43 107.8875 111.0233 111.0103 108.8716 108.5353 109.4424 109.9651 109.3672 112.6985 109.5639 107.5842 107.5915 115.532 105.3718 105.789 110.3825 111.0294 108.3358 111.3907 110.5098 111.0276 106.9437 109.3939 107.4121 116.6763 106.6942 109.3086 108.0481 109.7495 105.7713 109.1947 109.1813 109.1616 109.6783 109.9919 109.6146 109.6601 108.7722 109.1014 109.3624 110.2321 109.6896 109.8545 109.1431 108.6925 110.1202 109.3235 109.6847 120.9193 121.1572 117.7388 118.3785 121.3264 120.2692 108.7045 109.6568 108.6393 109.5944 110.3083 109.9135 108.6537 108.6125 109.5538 110.4104 109.844 109.7392 107.9406 109.6974 109.7097 109.4065 109.2537 110.7808 121.3874 120.1421 118.4217 121.6881 119.8542 118.4255 119.5993 121.9143 118.4706 119.302 122.4221 118.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 11 11 12 12 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 5 5 15 15 5 5 14 14 2 2 17 17 2 2 16 16 9 9 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 18 19 4 18 19 4 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16 17 16 17 16 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 20 21 5 20 21 5 20 21 9 22 23 9 22 23 9 22 23 14 15 14 15 14 15 16 44 16 44 17 45 17 45 14 42 14 42 15 43 15 43 10 42 10 42 10 43 10 -177.013 60.8722 -53.7596 -57.7935 -179.9083 65.4598 64.185 -57.9297 -172.5616 61.3153 -178.7756 -58.964 -59.2624 60.6466 -179.5418 -178.3154 -58.4064 61.4052 66.3008 -174.143 -54.5199 -175.0715 -55.5153 64.1079 -56.5869 62.9692 -177.4076 -65.0943 55.7351 175.3297 176.4945 -62.6761 56.9186 57.8011 178.6305 -61.7748 59.1954 -122.6507 -61.1583 116.9956 179.2193 -2.6268 179.8315 -60.373 59.7715 -59.9339 59.8617 -179.9938 56.7515 176.5471 -63.3085 -179.386 -59.2482 60.6068 60.0154 -179.8468 -59.9918 -56.6654 63.4725 -176.6726 -179.4039 -60.269 61.6383 -58.0171 61.1178 -176.9749 59.9513 179.0862 -59.0065 -171.7186 -52.9871 66.0968 -52.321 66.4105 -174.5056 67.8372 -173.4313 -54.3474 -73.811 165.3479 51.4101 165.3451 44.5041 -69.4338 49.3121 -71.5289 174.5332 -63.2672 121.7847 56.8543 -118.0938 171.7342 -3.2139 -174.0272 3.3934 1.0887 178.5093 174.0235 -3.8795 -1.0802 -178.9831 177.2774 -1.2548 -0.8967 -179.4289 -177.2137 1.7259 0.9056 179.8452 -0.1221 178.4605 -177.5858 0.9968 0.1017 -178.882 178.0336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:6,7,8,11,12,13,4,5,14,15,16,17,3,9,10,1,2/E:(1,2,3)(4,5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.4,17.4/rA:45N4N4CCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s1;s5;s2;s2;s2;s2;s9;s9;s10s14;s10s15;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.664761 0.000000 1.521899 6.474160 0.000000 2.507203 6.501256 1.525627 0.000000 3.911708 5.727010 2.586774 1.534391 0.000000 1.521873 8.013327 2.485242 3.845623 5.071261 0.000000 1.521876 7.651689 2.485099 2.938011 4.376200 2.485221 0.000000 1.521883 8.920719 2.485295 2.942774 4.348469 2.485226 2.485261 0.000000 4.514345 4.219025 3.099013 2.549775 1.507985 5.430638 4.812741 5.340602 0.000000 6.448777 1.446152 5.179737 5.098733 4.280858 6.949971 6.512199 7.620261 2.772873 0.000000 7.828652 1.555296 6.862184 6.962464 6.465727 8.109198 7.553631 9.192733 5.007231 2.484665 0.000000 8.919081 1.555381 7.656020 7.452069 6.466109 9.400413 8.879540 10.081288 5.007608 2.485005 2.513074 0.000000 8.175887 1.561142 6.991112 7.285473 6.543390 8.271323 8.358407 9.459842 5.081500 2.538306 2.472520 2.472162 0.000000 5.315123 3.739119 4.083961 3.364673 2.499689 6.292798 5.233714 6.212472 1.386436 2.416057 4.327247 4.332602 4.951548 0.000000 4.794618 3.739019 3.324874 3.364754 2.499767 5.356123 5.333980 5.746502 1.386530 2.416097 4.713316 4.709029 4.205346 2.416022 0.000000 6.236621 2.460660 5.031950 4.593981 3.781457 7.002739 6.086892 7.309896 2.401295 1.394855 3.032221 3.039638 3.839983 1.394893 2.789752 0.000000 5.799293 2.460524 4.437971 4.593911 3.781411 6.174614 6.173153 6.918125 2.401240 1.394879 3.561494 3.555722 2.813045 2.789634 1.394822 2.415855 0.000000 2.128025 6.802745 1.096397 2.175314 2.849843 2.676970 3.423836 2.699530 3.436029 5.518342 7.368080 7.966486 7.132123 4.642464 3.358949 5.559539 4.542903 0.000000 2.115638 5.597037 1.095290 2.182561 2.898435 2.657271 2.691114 3.415349 2.841715 4.398523 5.891187 6.878803 6.074522 3.695567 2.845514 4.393609 3.707107 1.782169 0.000000 2.748722 7.534507 2.175951 1.094030 2.111061 4.160634 3.291705 2.570065 3.445098 6.112963 8.036722 8.417896 8.310767 4.256402 4.266972 5.560651 5.568627 2.544847 3.092362 0.000000 2.769316 6.425463 2.167316 1.095181 2.123451 4.166718 2.585367 3.346216 2.798325 5.080208 6.681811 7.352398 7.377459 3.157741 3.819050 4.357927 4.858369 3.082672 2.514114 1.760132 0.000000 4.668080 6.179634 3.512876 2.161579 1.097932 5.961274 4.938624 4.915306 2.140343 4.760077 6.910278 6.706949 7.153014 2.635458 3.340649 4.001943 4.497656 3.840103 3.879763 2.403484 2.424267 0.000000 4.241456 6.176863 2.876644 2.162146 1.098025 5.258348 5.015408 4.488209 2.138299 4.757443 7.087709 6.885263 6.796361 3.339264 2.632307 4.495807 3.998785 2.706651 3.320667 2.418763 3.034963 1.745837 0.000000 2.136645 7.282129 2.699721 4.112349 5.188704 1.094051 2.699055 3.428553 5.237808 6.344009 7.270461 8.731114 7.481652 5.993107 5.031064 6.506833 5.633117 3.015542 2.404846 4.671253 4.316395 6.131147 5.469796 0.000000 2.140118 8.959827 3.430782 4.639018 5.982404 1.094074 2.703696 2.703362 6.414161 7.928027 8.940439 10.361496 9.238002 7.197317 6.419481 7.918353 7.218525 3.674512 3.655421 4.817389 4.834102 6.795638 6.207024 1.796288 0.000000 2.136300 8.260458 2.699039 4.114078 5.170935 1.094113 3.428355 2.698994 5.594905 7.180974 8.527099 9.628365 8.376393 6.634261 5.348749 7.360935 6.227217 2.424716 2.996472 4.330585 4.678824 6.116753 5.126744 1.798428 1.796535 0.000000 2.158120 7.864172 2.825500 2.680211 4.109196 3.432236 1.092615 2.633724 4.728791 6.655886 7.808285 8.957934 8.728194 5.022721 5.507740 6.020047 6.430101 3.798215 3.207718 2.854113 2.090269 4.443364 4.841097 3.739918 3.642151 4.259220 0.000000 2.131078 8.564100 3.418276 3.974585 5.446583 2.609847 1.094916 2.781295 5.899484 7.491530 8.353639 9.835489 9.218990 6.297962 6.362330 7.096878 7.153899 4.229590 3.620808 4.185111 3.633459 5.988897 6.037838 2.902227 2.364297 3.626906 1.776253 0.000000 2.141333 6.791070 2.629079 3.162922 4.380077 2.785884 1.094032 3.425614 4.462578 5.755541 6.572702 8.063271 7.504202 4.731762 4.898568 5.386312 5.533249 3.638438 2.374202 3.815872 2.690760 5.002674 5.116619 2.549513 3.163783 3.758195 1.806306 1.791902 0.000000 2.158993 9.030654 2.834604 2.696622 4.095117 3.431240 2.628328 1.092440 5.240772 7.681351 9.306076 10.080633 9.726368 5.979750 5.892737 7.183231 7.110829 3.221115 3.801789 2.066720 2.933506 4.432161 4.348637 4.259031 3.636342 3.741973 2.305118 3.028345 3.610982 0.000000 2.141505 9.049304 2.623905 3.159888 4.321266 2.792766 3.424676 1.093905 5.381152 7.728928 9.483469 10.185376 9.471490 6.432745 5.631282 7.539244 6.868054 2.376697 3.627094 2.697256 3.855752 4.950738 4.187548 3.763650 3.172655 2.557780 3.609718 3.792246 4.238954 1.806860 0.000000 2.130893 9.777863 3.417188 3.981334 5.424743 2.603407 2.788239 1.094991 6.363267 8.526704 9.942932 10.994226 10.282141 7.181206 6.730149 8.231118 7.840575 3.627423 4.216721 3.614556 4.246290 5.972199 5.580792 3.622137 2.358022 2.891894 3.048873 2.637989 3.795119 1.774881 1.791391 0.000000 8.841036 2.166019 7.893314 8.043288 7.522053 9.032119 8.566847 10.229468 6.046144 3.406384 1.094340 2.711767 2.596244 5.375420 5.660486 4.039698 4.411905 8.360432 6.898718 9.119424 7.773826 7.963328 8.102043 8.144737 9.846971 9.430756 8.857255 9.326812 7.561399 10.374485 10.506943 10.958432 0.000000 7.878274 2.172518 6.956052 6.858028 6.376595 8.324790 7.438879 9.192614 4.983461 2.757556 1.093335 2.722987 3.432835 4.044533 4.992604 2.768883 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9.367077 10.860338 10.223906 8.780532 10.040401 8.354718 10.024024 10.550584 11.179298 3.082970 2.519037 3.748092 1.799771 1.797810 0.000000 10.128149 2.143318 8.824788 8.711900 7.720672 10.344106 10.279498 11.366039 6.224297 3.479090 2.659215 2.677470 1.100224 5.901173 5.367719 4.661040 3.953077 9.027388 8.004498 9.706663 8.614238 8.137920 7.989592 9.607076 11.340237 10.422036 10.408461 11.243693 9.486436 11.453072 11.427679 12.256438 2.369905 3.654734 3.035678 2.388986 3.064059 3.668684 0.000000 8.677760 2.165569 7.399180 7.507319 6.604768 8.758408 8.964628 9.933355 5.163583 2.798311 2.712229 3.445785 1.099631 5.128138 4.142988 4.132054 2.800550 7.522052 6.539933 8.530752 7.531715 7.212088 6.766351 8.017017 9.762278 8.770574 9.216197 9.904360 8.194249 10.133532 9.936657 10.800996 3.009689 3.733536 2.487727 3.677099 3.727571 4.296418 1.795456 0.000000 9.333093 2.165561 7.904835 7.718903 6.535381 9.632123 9.689642 10.427219 5.138843 2.809301 3.442828 2.696004 1.099410 5.125856 4.113764 4.147699 2.784681 7.958299 7.226961 8.634053 7.799063 6.910122 6.651546 9.038785 10.689461 9.579285 9.773870 10.711574 9.042333 10.479992 10.367001 11.391892 3.666154 4.294219 3.733239 2.982461 2.472536 3.720687 1.793580 1.809900 0.000000 7.108552 2.753471 5.985668 5.307083 4.720161 7.903215 6.800095 8.213325 3.445111 2.199857 2.896508 2.936747 4.253663 2.157575 3.909052 1.094953 3.452143 6.647901 5.413058 6.199365 4.747393 4.855609 5.578081 7.385589 8.783569 8.335209 6.542758 7.796780 6.131207 7.969801 8.616091 9.062599 3.796144 2.233940 3.413989 3.827435 3.469514 2.283867 4.856213 4.649785 4.672583 0.000000 7.288815 2.816991 5.844449 5.840966 4.719499 7.537082 7.829477 8.343831 3.442881 2.197016 3.937969 3.883155 2.494195 3.912533 2.158314 3.453574 1.092054 5.791504 5.206451 6.760540 6.102119 5.318176 4.694563 7.023765 8.616063 7.404060 7.999551 8.842701 7.280093 8.481888 8.213253 9.309108 4.653796 4.596006 3.782775 4.606986 3.682919 4.547172 3.574053 2.271896 2.237762 4.380356 0.000000 5.244230 4.687115 4.166266 3.117671 2.780705 6.351696 5.000207 6.100999 2.187641 3.424541 5.055869 5.013689 5.961098 1.096022 3.429732 2.157914 3.916604 4.903096 3.973793 3.864049 2.493836 2.781272 3.840669 6.129179 7.195149 6.790745 4.530596 6.047961 4.646990 5.695741 6.539888 6.987152 6.080388 4.506679 5.221858 6.046220 5.148718 4.456558 6.810781 6.141132 6.131818 2.452692 5.008038 0.000000 5.481501 4.723169 3.958738 3.949693 2.775211 5.890807 6.318078 6.271611 2.179291 3.420510 5.710921 5.615447 4.872410 3.428497 1.095705 3.909962 2.163033 3.665855 3.686070 4.703226 4.558620 3.518832 2.391164 5.688812 6.988832 5.615739 6.443790 7.336107 6.071131 6.385113 6.000621 7.299275 6.644893 6.025744 5.467067 6.563159 5.292842 5.932550 5.970804 4.622321 4.570469 5.004391 2.453779 4.347551 0.000000 1.0338833 0.1591760 0.1555734 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= 218 218 219 219 219 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 10894 LenP2D= 34235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.42D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 218 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -696.031641145992 -696.087281186294 -0.055640040302 -696.326499368933 -0.239218182639 -696.345938719690 -0.019439350757 -696.360160837464 -0.014222117773 -696.361880865868 -0.001720028404 -696.361910589842 -0.000029723973 -696.361913558583 -0.000002968742 -696.361864704464 0.000048854119 -696.361865016814 -0.000000312350 -696.361865114897 -0.000000098083 -696.361865449279 -0.000000334382 -696.361865454225 -0.000000004946 -696.361865454338 -0.000000000113 -696.361865454376 -0.000000000038 -696.361865454 15 6.934645333716e+02 -4.115167948359e+03 1.458297740246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40378209e-01 -2.06805939e+00 3.86302016e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003568051 0.001656276 0.002927735 0.052572974 -0.028565846 0.003950153 0.003315971 0.007331788 0.000914505 0.003147121 0.007846172 0.005795075 0.003654111 0.003290276 -0.010523061 0.000619183 0.003364866 0.000959999 -0.006456992 -0.005561389 0.000359896 -0.006255350 -0.006510954 0.001474590 -0.030189088 0.016737934 -0.004439268 -0.017244699 0.004411172 -0.009623408 -0.001962840 0.006769225 -0.004788660 -0.007337308 -0.002488762 0.000574759 -0.006228320 0.007936505 0.007207416 0.010511939 -0.001656853 0.011807043 0.006288359 -0.008435781 -0.005449127 0.005519135 0.003806027 0.014166326 -0.001967263 -0.007035849 -0.013511010 -0.001232090 -0.000400970 -0.005374726 0.004633709 -0.002796265 0.000326223 -0.005864217 0.002174809 -0.001242186 0.000025844 -0.002035001 0.006474808 -0.002805595 0.002699660 0.003826805 -0.001363230 0.001042155 -0.005749753 0.002778241 -0.003794293 -0.000094291 -0.002866845 -0.003079856 0.000307930 -0.000774667 -0.001393927 -0.004440323 0.001430249 0.002263064 0.001781220 -0.002370050 -0.002826079 0.002591962 0.003407530 -0.001347201 0.002352435 -0.000092380 0.003351458 0.000074758 -0.001322854 0.002252347 -0.003546348 -0.004356970 -0.001370520 -0.000014151 0.003084297 -0.001898397 0.000371999 -0.001789642 0.001034342 0.003380699 -0.002688117 -0.002279752 0.000942211 0.003281182 -0.001649642 0.000132514 0.000261512 0.003258547 -0.001837799 -0.000439979 0.003541801 0.001944813 0.002335673 -0.000190271 0.002027239 -0.002150295 -0.001943855 -0.002800303 -0.000974280 0.000148491 -0.003708049 0.004382818 0.000606080 0.004876977 0.005154099 -0.003633525 -0.002345031 -0.001620345 0.004273271 0.003317693 -0.002482479 0.001098723 -0.005380289 0.052572974 0.007471310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.378764697724 -696.378949876676 -0.000185178952 -696.378950287884 -0.000000411208 -696.379099874736 -0.000149586852 -696.379099360198 0.000000514538 -696.379100316897 -0.000000956699 -696.379100382299 -0.000000065402 -696.379100397061 -0.000000014761 -696.379100397264 -0.000000000203 -696.379100397375 -0.000000000111 -696.379100397347 0.000000000028 -696.379100397 11 6.926128419749e+02 -4.048788786800e+03 1.425970999889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -14.363843 -14.362186 -10.190023 -10.187685 -10.173783 -10.172914 -10.171069 -10.170271 -10.170001 -10.167264 -10.144610 -10.144520 -10.143590 -10.138576 -10.134517 -10.132962 -10.125864 -1.159496 -1.159097 -1.013811 -0.964522 -0.926000 -0.918582 -0.909167 -0.907276 -0.902759 -0.895626 -0.876057 -0.835057 -0.802599 -0.784342 -0.774360 -0.747806 -0.725430 -0.706686 -0.702777 -0.690318 -0.689017 -0.686893 -0.662152 -0.645568 -0.634191 -0.629861 -0.622385 -0.616708 -0.612294 -0.606470 -0.603946 -0.600320 -0.587761 -0.587281 -0.586654 -0.585973 -0.583852 -0.582108 -0.580849 -0.578458 -0.571108 -0.560617 -0.543230 -0.539799 -0.524056 -0.521457 -0.458153 -0.452399 -0.274362 -0.270688 -0.213390 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15948 0.83084 0.83101 0.77492 0.99245 0.99447 0.99248 0.19312 0.17529 0.17101 1.15947 0.83078 0.82426 0.83713 0.98679 0.99433 1.00163 0.22179 0.19424 0.18171 1.17441 0.81407 0.73748 0.64387 0.76504 0.92612 0.91000 0.05671 0.11308 0.17209 1.17426 0.81421 0.72140 0.65444 0.89501 0.86270 0.91200 0.15364 0.07457 0.16550 1.17424 0.81417 0.71808 0.71400 0.84169 0.91869 0.91994 0.06408 0.19060 0.21307 1.17431 0.81420 0.73934 0.70849 0.97739 0.74537 0.94432 0.20327 0.05655 0.17719 1.17429 0.81423 0.73847 0.71259 0.98520 0.98647 0.70120 0.21201 0.20085 0.02948 1.17430 0.81423 0.73865 0.71368 0.81495 0.88261 0.97389 0.10218 0.13498 0.19630 1.17444 0.81398 0.75880 0.40658 0.88074 0.78067 0.90746 -0.07023 0.12457 -0.28102 1.17441 0.81397 0.75672 0.36657 0.75434 0.85223 0.94799 -0.12547 0.15643 -0.21265 1.17432 0.81419 0.74027 0.71648 0.99066 0.83851 0.83523 0.21205 0.11875 0.11291 1.17432 0.81418 0.74056 0.71985 0.87715 0.81467 0.97108 0.14102 0.10257 0.19598 1.17430 0.81420 0.73870 0.72562 0.94004 0.93729 0.79388 0.20149 0.17420 0.09132 1.17438 0.81398 0.75096 0.59090 0.88747 0.79610 0.92909 0.12786 0.20645 0.13268 1.17440 0.81398 0.75234 0.58931 0.88617 0.78602 0.93698 0.16136 0.18737 0.15496 1.17435 0.81404 0.75235 0.53484 0.90422 0.79843 0.92388 0.13750 0.18264 0.11426 1.17435 0.81400 0.75110 0.57701 0.90454 0.80455 0.91612 0.07723 0.21306 0.10998 0.51087 0.22819 0.51133 0.22267 0.51211 0.23961 0.51407 0.24171 0.50618 0.22433 0.51136 0.25164 0.50707 0.22773 0.50528 0.21766 0.50638 0.22158 0.50842 0.21470 0.50529 0.21891 0.50756 0.22740 0.50797 0.22256 0.50644 0.22137 0.50518 0.22018 0.50616 0.22019 0.50951 0.22005 0.50651 0.21714 0.50632 0.22212 0.50561 0.21066 0.50890 0.21865 0.50613 0.21686 0.50733 0.21790 0.50703 0.21345 0.51220 0.23407 0.51310 0.21303 0.51241 0.22941 0.51194 0.22270 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.115056 -0.232133 -0.312885 -0.427727 -0.568584 -0.540422 -0.554791 -0.545757 0.504011 0.515450 -0.553354 -0.551391 -0.591030 -0.409868 -0.442890 -0.336497 -0.341953 0.260935 0.266002 0.248284 0.244228 0.269486 0.237000 0.265196 0.277065 0.272035 0.276887 0.275798 0.265036 0.269476 0.272196 0.274643 0.273647 0.270436 0.276353 0.271562 0.283731 0.272448 0.277010 0.274770 0.279518 0.253730 0.273871 0.258181 0.265354 2.00000 -8.84331107e-01 -1.76441418e+00 4.67785118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2477 -4.4847 1.1890 5.1554 84.6483 -83.6871 -82.3954 -1.7842 -2.1342 0.4334 111.7930 -56.5424 -55.2506 -1.7842 -2.1342 0.4334 -52.5075 3.9056 1.5172 -10.4665 -119.1373 33.6486 7.8855 1.7234 5.6468 8.2019 -3167.5843 -779.8615 -626.9320 82.0463 -7.5976 26.4981 25.3750 46.8021 31.7922 -1108.4312 -1165.5571 -243.5790 -5.0087 26.5252 4.2132 0 -696.3791004 4.625E-9 1.075E-5 83.1153861,-42.0378855,-41.0775006,-1.3265354,-1.5867611,0.3222386 C01[X(C15H28N2)] -0.6612808 -1.3591066 0.4538286 @ -0.000003733 -0.000010338 0.000001231 0.000014872 -0.000038190 0.000008183 0.000002693 -0.000002056 -0.000000964 0.000002075 0.000005889 -0.000001740 -0.000022292 0.000017421 -0.000001017 -0.000009576 0.000011151 -0.000004647 0.000000572 -0.000010644 -0.000008977 0.000009688 0.000002833 -0.000006948 0.000021358 -0.000004562 0.000021362 -0.000018913 0.000033322 -0.000002352 -0.000005627 -0.000007413 0.000000716 -0.000007885 -0.000003784 0.000003908 0.000017535 0.000025694 -0.000029662 -0.000027198 0.000008634 0.000012542 -0.000021298 0.000002674 -0.000016159 0.000037352 -0.000005262 0.000006502 0.000007747 -0.000038652 0.000003046 0.000002415 0.000002361 -0.000006408 0.000002799 -0.000000715 -0.000003731 -0.000011125 -0.000002140 0.000016268 0.000002467 -0.000004052 0.000012859 -0.000003644 -0.000003518 0.000005615 0.000004125 0.000008434 -0.000012865 0.000003257 0.000000893 -0.000010440 -0.000000660 0.000002195 -0.000008612 0.000004765 0.000005907 -0.000010351 0.000000378 -0.000009355 0.000002895 -0.000005209 -0.000010232 -0.000002508 0.000002044 -0.000001211 0.000003893 0.000000588 0.000004112 0.000000994 -0.000000969 -0.000002480 -0.000004172 -0.000011140 0.000001223 0.000000312 0.000001712 -0.000006708 -0.000005959 -0.000011367 0.000004224 -0.000001683 0.000000141 -0.000001734 -0.000007006 0.000001988 0.000000266 0.000008714 0.000001641 0.000007829 0.000005731 0.000015430 -0.000002119 0.000009232 -0.000001953 -0.000003795 0.000006952 0.000002569 0.000003161 0.000001101 -0.000003973 0.000010256 0.000004034 -0.000002596 -0.000004588 0.000010250 0.000002759 0.000009736 -0.000005158 0.000004236 -0.000002111 0.000005425 0.000001956 0.000007445 -0.000000405 208.17389999999995 AuxInfo=1/0/N:6,7,8,11,12,13,4,5,14,15,16,17,3,9,10,1,2/E:(1,2,3)(4,5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.4,17.4/rA:45N4N4CCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s1;s5;s2;s2;s2;s2;s9;s9;s10s14;s10s15;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000045657 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.17389999999995 2 1 AuxInfo=1/0/N:6,7,8,11,12,13,4,5,14,15,16,17,3,9,10,1,2/E:(1,2,3)(4,5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.4,17.4/rA:45N4N4CCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s1;s5;s2;s2;s2;s2;s9;s9;s10s14;s10s15;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16733.inp" -scrdir="/scratch/" chk=000045657-Freq.chk nprocshared=8 mem=31GB #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 000045657 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000304 0.000059 0.064944 0.025802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.8258162741 226 520 226 65 65 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 45 45 45 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 0 208.17389999999995 AuxInfo=1/0/N:6,7,8,11,12,13,4,5,14,15,16,17,3,9,10,1,2/E:(1,2,3)(4,5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.4,17.4/rA:45N4N4CCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s1;s5;s2;s2;s2;s2;s9;s9;s10s14;s10s15;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.413653 0.000000 1.556107 7.114930 0.000000 2.617886 6.820288 1.538752 0.000000 3.980861 5.898736 2.560832 1.561293 0.000000 1.532651 8.842214 2.497112 3.916215 5.050378 0.000000 1.528531 8.452910 2.542533 3.084153 4.567916 2.490163 0.000000 1.530875 9.617263 2.544261 3.147222 4.492972 2.486830 2.497550 0.000000 4.748518 4.377901 3.272518 2.628640 1.526934 5.596643 5.135731 5.609480 0.000000 7.021823 1.530951 5.667269 5.317283 4.371261 7.551869 7.149427 8.159460 2.848217 0.000000 8.533945 1.537937 7.424722 7.261913 6.629624 8.864761 8.357938 9.863757 5.129040 2.513351 0.000000 9.412315 1.540386 8.081356 7.528444 6.496060 10.012538 9.385549 10.512196 5.058962 2.506131 2.514878 0.000000 9.132665 1.531437 7.792578 7.685673 6.668140 9.376022 9.358477 10.335827 5.187579 2.549226 2.476615 2.478711 0.000000 5.343101 3.830112 4.068128 3.263963 2.565506 6.270073 5.327317 6.304611 1.421287 2.440726 4.368443 4.335322 4.988922 0.000000 5.478536 3.853609 3.954644 3.736100 2.563746 6.017967 6.062917 6.400932 1.415747 2.436778 4.798198 4.727182 4.276737 2.428478 0.000000 6.468906 2.530886 5.216042 4.612045 3.865069 7.218833 6.376248 7.561615 2.468064 1.415022 3.040006 3.046944 3.856495 1.409002 2.814619 0.000000 6.587666 2.563408 5.133338 4.966512 3.870830 7.004122 7.012383 7.648686 2.472052 1.408763 3.631862 3.583835 2.862636 2.821157 1.414966 2.448783 0.000000 2.134015 7.463649 1.104970 2.184739 2.749677 2.670398 3.458116 2.703786 3.577212 6.009956 7.921062 8.455341 7.960902 4.651086 3.967483 5.766619 5.232516 0.000000 2.139411 6.358001 1.104623 2.192680 2.884184 2.615545 2.773074 3.459964 3.046415 4.994212 6.543806 7.448022 7.005426 3.711589 3.546419 4.646763 4.520345 1.791397 0.000000 2.834683 7.805465 2.186357 1.104969 2.159662 4.251145 3.363951 2.785292 3.516856 6.292508 8.303972 8.414645 8.672186 4.154917 4.615139 5.547798 5.909571 2.574006 3.106008 0.000000 2.941614 6.613619 2.193029 1.105117 2.191986 4.285575 2.826732 3.638026 2.815240 5.182512 6.887994 7.257763 7.650925 2.933777 4.094136 4.243305 5.127007 3.105958 2.514757 1.781309 0.000000 4.740462 6.260032 3.474388 2.157618 1.106758 5.955373 5.191346 5.028392 2.145595 4.782041 7.074981 6.606412 7.121208 2.819858 3.247755 4.127138 4.439427 3.682079 3.905620 2.342699 2.560390 0.000000 4.171242 6.357046 2.732753 2.191540 1.106009 5.057112 5.073580 4.522008 2.167049 4.852260 7.204654 7.015277 6.903140 3.464735 2.639424 4.626386 4.047415 2.457109 3.156299 2.547495 3.099137 1.764533 0.000000 2.160971 8.181443 2.724795 4.158290 5.160912 1.100681 2.709729 3.445806 5.401895 6.995486 8.078879 9.429271 8.687632 5.958958 5.714534 6.735172 6.522485 3.047655 2.371156 4.734744 4.380389 6.142069 5.259446 0.000000 2.160767 9.830104 3.461114 4.755218 6.013616 1.100639 2.721088 2.697265 6.618558 8.563995 9.763644 10.998587 10.394957 7.211017 7.101202 8.166213 8.073397 3.667703 3.640453 4.947269 5.025450 6.852129 6.051103 1.799664 0.000000 2.160545 9.032684 2.704111 4.174074 5.087338 1.100682 3.447399 2.722197 5.703207 7.722506 9.197497 10.222458 9.421481 6.587065 5.941255 7.543041 6.986555 2.405867 2.926815 4.442095 4.779249 6.020289 4.853550 1.803161 1.798959 0.000000 2.161991 8.464650 2.829618 2.785158 4.302535 3.449020 1.098896 2.703161 4.988797 7.129601 8.437599 9.239022 9.487839 5.051895 6.106558 6.195155 7.093513 3.794889 3.236440 2.881601 2.314846 4.712136 4.945039 3.737859 3.703167 4.290246 0.000000 2.151938 9.453362 3.487996 4.120292 5.629891 2.671152 1.100714 2.743306 6.231718 8.189229 9.269570 10.413634 10.343723 6.407969 7.123805 7.420419 8.056380 4.267779 3.725651 4.253203 3.883699 6.228993 6.076344 2.988589 2.434074 3.688649 1.794767 0.000000 2.156281 7.703111 2.725038 3.327059 4.623594 2.748392 1.100844 3.452285 4.854884 6.498563 7.472913 8.699803 8.615477 4.889459 5.699037 5.759924 6.471174 3.721082 2.502781 3.906126 2.906405 5.336365 5.213990 2.505607 3.119158 3.742948 1.804473 1.799984 0.000000 2.166479 9.597386 2.824049 2.844679 4.211827 3.449072 2.716615 1.098826 5.455192 8.114170 9.898032 10.351304 10.424913 6.047405 6.423491 7.380167 7.699932 3.126460 3.825032 2.184129 3.236839 4.523032 4.373925 4.292912 3.693246 3.742212 2.456886 3.082988 3.715635 0.000000 2.158760 9.781449 2.737115 3.443433 4.513840 2.732310 3.452306 1.100696 5.699229 8.305217 10.155298 10.698444 10.367294 6.604049 6.314940 7.857793 7.620504 2.431908 3.695323 3.044571 4.191652 5.081615 4.272510 3.740752 3.067588 2.503838 3.710109 3.746657 4.286918 1.803066 0.000000 2.152960 10.517131 3.489660 4.162762 5.565628 2.676885 2.732557 1.100716 6.629567 9.092266 10.659445 11.447223 11.246272 7.244315 7.417877 8.467120 8.622972 3.681438 4.268537 3.799403 4.506136 6.087024 5.619188 3.682827 2.416396 3.027379 3.049608 2.516420 3.743782 1.794281 1.799811 0.000000 9.611976 2.159408 8.514048 8.359924 7.694388 9.895743 9.415588 10.955457 6.183367 3.461885 1.100867 2.733150 2.662493 5.419007 5.777041 4.053048 4.520254 8.991275 7.617554 9.397747 7.978565 8.108200 8.244398 9.075098 10.781708 10.220870 9.504080 10.304213 8.504837 10.997515 11.241830 11.740905 0.000000 8.297760 2.169692 7.269704 6.974611 6.469465 8.758632 7.951905 9.606577 5.037917 2.752112 1.098195 2.746026 3.439750 4.026539 5.015070 2.726564 4.053117 7.893833 6.438157 7.984856 6.452231 6.828601 7.187342 8.006461 9.608189 9.200164 7.934206 8.848783 7.068535 9.557392 10.001466 10.372708 1.796891 0.000000 8.002874 2.157833 6.967872 7.027678 6.522919 8.170678 7.871102 9.398160 5.062535 2.732298 1.099876 3.464625 2.717176 4.482377 4.643762 3.341305 3.553765 7.439528 6.000939 8.110982 6.708835 7.123702 7.033551 7.316747 9.049559 8.493090 8.085819 8.734653 6.940715 9.545988 9.673655 10.146130 1.806132 1.799602 0.000000 10.391856 2.160850 9.086456 8.590138 7.580684 10.925465 10.329736 11.536796 6.125828 3.456487 2.733681 1.100805 2.663275 5.392866 5.718289 4.058547 4.481504 9.460261 8.399171 9.494734 8.296899 7.707028 8.080807 10.283643 11.900367 11.142643 10.215431 11.334428 9.590350 11.403107 11.729630 12.453304 2.489076 3.082765 3.734266 0.000000 9.533465 2.159589 8.116368 7.487698 6.286068 10.182110 9.644181 10.526388 4.937418 2.718209 3.463824 1.099821 2.720447 4.423831 4.514771 3.348992 3.466952 8.380093 7.586557 8.299986 7.340716 6.305915 6.695687 9.686486 11.206443 10.297608 9.460208 10.707834 9.054337 10.330572 10.622653 11.514747 3.734183 3.747075 4.290940 1.807156 0.000000 9.197499 2.170684 7.937498 7.249303 6.329331 9.918020 9.025095 10.269563 4.963540 2.743284 2.746272 1.098407 3.440974 3.987713 4.944369 2.731710 4.007775 8.427908 7.354228 8.097177 6.843486 6.338037 6.994221 9.367077 10.860338 10.223906 8.780532 10.040402 8.354718 10.024025 10.550584 11.179298 3.082969 2.519038 3.748092 1.799771 1.797810 0.000000 10.128149 2.143318 8.824788 8.711900 7.720672 10.344106 10.279497 11.366040 6.224297 3.479091 2.659215 2.677470 1.100224 5.901173 5.367719 4.661040 3.953077 9.027388 8.004497 9.706664 8.614238 8.137920 7.989592 9.607076 11.340237 10.422037 10.408461 11.243693 9.486436 11.453073 11.427679 12.256438 2.369905 3.654734 3.035678 2.388986 3.064059 3.668684 0.000000 8.677760 2.165569 7.399179 7.507319 6.604769 8.758408 8.964628 9.933355 5.163583 2.798312 2.712230 3.445785 1.099631 5.128138 4.142988 4.132055 2.800550 7.522052 6.539932 8.530752 7.531715 7.212088 6.766351 8.017017 9.762278 8.770574 9.216197 9.904360 8.194249 10.133532 9.936657 10.800997 3.009689 3.733536 2.487728 3.677099 3.727571 4.296418 1.795456 0.000000 9.333093 2.165561 7.904835 7.718903 6.535382 9.632124 9.689643 10.427220 5.138843 2.809302 3.442829 2.696004 1.099410 5.125855 4.113764 4.147700 2.784681 7.958300 7.226961 8.634053 7.799064 6.910123 6.651546 9.038785 10.689461 9.579286 9.773870 10.711574 9.042334 10.479993 10.367001 11.391892 3.666154 4.294219 3.733240 2.982460 2.472536 3.720686 1.793580 1.809901 0.000000 7.108553 2.753471 5.985667 5.307083 4.720162 7.903215 6.800095 8.213325 3.445111 2.199857 2.896507 2.936747 4.253663 2.157575 3.909053 1.094953 3.452143 6.647901 5.413057 6.199365 4.747394 4.855610 5.578081 7.385589 8.783570 8.335210 6.542758 7.796780 6.131207 7.969802 8.616092 9.062599 3.796144 2.233940 3.413989 3.827435 3.469514 2.283867 4.856212 4.649785 4.672583 0.000000 7.288815 2.816991 5.844449 5.840966 4.719500 7.537082 7.829476 8.343831 3.442881 2.197016 3.937969 3.883155 2.494196 3.912533 2.158314 3.453575 1.092054 5.791504 5.206451 6.760540 6.102119 5.318176 4.694563 7.023765 8.616063 7.404061 7.999551 8.842701 7.280093 8.481889 8.213253 9.309108 4.653796 4.596006 3.782776 4.606986 3.682919 4.547172 3.574053 2.271896 2.237762 4.380356 0.000000 5.244231 4.687115 4.166266 3.117671 2.780705 6.351696 5.000207 6.101000 2.187641 3.424541 5.055868 5.013689 5.961098 1.096022 3.429732 2.157913 3.916604 4.903096 3.973792 3.864049 2.493836 2.781272 3.840669 6.129179 7.195150 6.790746 4.530595 6.047961 4.646990 5.695742 6.539889 6.987153 6.080387 4.506679 5.221858 6.046220 5.148718 4.456558 6.810781 6.141133 6.131818 2.452692 5.008038 0.000000 5.481500 4.723169 3.958737 3.949692 2.775211 5.890806 6.318078 6.271610 2.179291 3.420510 5.710921 5.615447 4.872411 3.428497 1.095704 3.909962 2.163033 3.665855 3.686069 4.703226 4.558619 3.518832 2.391163 5.688811 6.988832 5.615739 6.443789 7.336106 6.071130 6.385113 6.000621 7.299275 6.644893 6.025743 5.467068 6.563159 5.292842 5.932550 5.970805 4.622321 4.570470 5.004391 2.453779 4.347551 0.000000 C15H28N2(2+) 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 0 208.17389999999995 AuxInfo=1/0/N:6,7,8,11,12,13,4,5,14,15,16,17,3,9,10,1,2/E:(1,2,3)(4,5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.4,17.4/rA:45N4N4CCCCCCC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s1;s1;s5;s2;s2;s2;s2;s9;s9;s10s14;s10s15;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0338832 0.1591760 0.1555734 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= 12561 NPrTT= 61866 LenC2= 10894 LenP2D= 34235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.42D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -696.060703267923 -696.108762661983 -0.048059394059 -696.345706204543 -0.236943542560 -696.365783951119 -0.020077746576 -696.376768477065 -0.010984525946 -696.378854483158 -0.002086006093 -696.378883379688 -0.000028896530 -696.378886055737 -0.000002676049 -696.379056028546 -0.000169972809 -696.379056591995 -0.000000563449 -696.379056542712 0.000000049283 -696.379056862715 -0.000000320003 -696.379056874963 -0.000000012248 -696.379056875585 -0.000000000622 -696.379056875654 -0.000000000069 -696.379056875649 0.000000000006 -696.379056876 16 6.926129865437e+02 -4.048788978346e+03 1.425971118652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023570. IVT= 175416 IEndB= 175416 NGot= 4160749568 MDV= 3831574427 LenX= 3831574427 LenY= 3831522910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861136. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.39D+02 8.73D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 4.33D+01 1.54D+00. 135 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.06D-01 4.55D-02. 135 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.12D-05 3.19D-04. 50 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.55D-10 3.23D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.60D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 593 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.318 18.218 134.935 0.825 -1.814 152.711 309.648 44.067 217.109 3.071 -6.772 297.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.100S 2017-05-14T18:39:32.000+02:00 -14.36384 -14.36219 -10.19001 -10.18769 -10.17378 -10.17291 -10.17107 -10.17027 -10.17000 -10.16726 -10.14460 -10.14452 -10.14358 -10.13858 -10.13452 -10.13295 -10.12587 -1.15950 -1.15909 -1.01381 -0.96452 -0.92600 -0.91857 -0.90916 -0.90728 -0.90276 -0.89562 -0.87606 -0.83506 -0.80260 -0.78434 -0.77436 -0.74781 -0.72543 -0.70668 -0.70278 -0.69032 -0.68902 -0.68689 -0.66215 -0.64556 -0.63419 -0.62986 -0.62238 -0.61671 -0.61229 -0.60647 -0.60395 -0.60032 -0.58776 -0.58728 -0.58665 -0.58597 -0.58385 -0.58211 -0.58085 -0.57845 -0.57111 -0.56062 -0.54323 -0.53980 -0.52406 -0.52146 -0.45815 -0.45239 -0.27436 -0.27068 -0.21338 -0.20382 -0.16745 -0.16354 -0.16022 -0.15890 -0.15553 -0.15282 -0.15225 -0.14575 -0.13511 -0.13072 -0.12351 -0.11511 -0.11074 -0.10412 -0.09599 -0.09232 -0.08793 -0.08198 -0.08185 -0.07916 -0.07596 -0.07416 -0.07238 -0.06920 -0.06490 -0.05593 -0.05181 -0.04808 -0.03964 -0.03398 -0.03042 -0.02724 -0.02107 -0.01147 -0.00373 -0.00188 0.00058 0.00828 0.01213 0.02665 0.03311 0.03474 0.04124 0.04979 0.05690 0.06231 0.06813 0.06931 0.07198 0.07680 0.07876 0.08180 0.08881 0.09373 0.10555 0.10691 0.10885 0.11976 0.12396 0.13043 0.14180 0.14677 0.15075 0.15427 0.15803 0.16332 0.16886 0.18017 0.18537 0.19113 0.20439 0.21001 0.22064 0.22311 0.23443 0.24132 0.25864 0.27561 0.28782 0.29576 0.31029 0.33831 0.36483 0.37836 0.40158 0.41340 0.43627 0.43975 0.44835 0.46134 0.47953 0.48732 0.52962 0.55188 0.58102 0.60642 0.63169 0.63456 0.66526 0.69324 0.69536 0.69870 0.70228 0.70849 0.72616 0.74212 0.75750 0.78480 0.80338 0.81340 0.81876 0.82263 0.82784 0.83520 0.85674 0.85947 0.86468 0.86933 0.89270 0.90316 0.91374 0.91637 0.93342 0.93893 0.94585 0.95304 0.96907 0.99250 0.99538 1.00835 1.02613 1.03114 1.07714 1.11304 1.12584 1.17161 1.18499 1.26695 1.32578 1.38217 22.09601 22.23806 22.29099 22.31320 22.33198 22.33816 22.33968 22.34240 22.34892 22.35879 22.39679 22.42809 22.45687 22.49993 22.55885 31.21088 31.25491 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.115119 -0.232125 -0.312857 -0.427812 -0.568557 -0.540329 -0.554729 -0.545778 0.504165 0.515547 -0.553418 -0.551407 -0.590897 -0.410034 -0.442808 -0.336603 -0.341942 0.260937 0.266025 0.248292 0.244220 0.269470 0.237011 0.265197 0.277028 0.272016 0.276872 0.275789 0.265024 0.269488 0.272190 0.274645 0.273673 0.270434 0.276370 0.271575 0.283725 0.272446 0.277001 0.274723 0.279475 0.253746 0.273834 0.258178 0.265321 2.00000 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 N N C C C C C C C C C C C C C C C -0.115119 -0.232125 0.214105 0.064700 -0.062076 0.273912 0.262956 0.270545 0.504165 0.515547 0.267059 0.276338 0.240302 -0.151855 -0.177487 -0.082857 -0.068109 2.00000 -6.58481576e-01 1.43389458e+00 2.32858745e-02 2.13317864e+02 1.82182160e+01 1.34935082e+02 8.24650153e-01 -1.81382979e+00 1.52710809e+02 -12.6513 -0.0007 -0.0002 0.0002 3.2792 4.6716 11.1492 21.0390 27.5496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.9796 18.0534 27.4634 55.9843 77.3350 83.8556 143.3521 153.7128 170.2383 187.2777 220.4232 228.6415 246.3629 249.5384 261.2244 292.6599 324.8580 330.0383 340.4081 347.6574 351.2135 367.3477 399.8429 410.9956 429.9417 435.8303 453.2277 469.3774 513.4533 519.9860 570.7178 630.6333 638.5333 717.8382 727.7148 762.6708 800.0255 816.5720 837.3523 839.5552 855.3357 899.8793 912.4987 918.4280 929.8178 935.6099 968.4092 982.1169 991.2759 1006.6586 1038.9097 1042.2188 1043.3452 1062.0241 1093.1786 1103.4452 1104.1153 1106.9977 1109.8619 1147.9216 1173.3433 1201.0511 1210.6536 1212.3021 1217.3220 1221.1428 1232.4743 1245.7935 1251.3038 1271.6729 1313.9760 1321.9188 1331.2537 1346.9367 1375.5251 1385.3715 1410.2378 1417.6527 1421.8590 1422.5145 1422.6989 1448.8463 1451.0817 1453.1939 1455.6716 1458.3125 1460.5611 1462.6236 1464.6812 1468.2341 1470.7593 1479.1548 1479.5206 1486.7856 1487.8114 1488.2359 1498.6072 1499.4609 1499.7732 1594.0616 1611.0370 2996.2012 3006.1605 3017.0713 3025.0831 3028.4442 3031.1943 3031.9211 3032.5256 3035.3268 3052.1787 3064.8567 3093.8916 3136.5667 3141.1300 3142.6527 3144.3773 3145.8086 3146.7967 3147.2156 3148.3345 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