Gaussian 09 GINC-KIMIK2064 CBGUSER 000144742 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,10,11,6,7,4,5,12,13,14,15,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:39NNCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13522.inp" -scrdir="/scratch/" chk=000144742.chk nprocshared=4 mem=3GB #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 000144742 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 3 8 10 3 9 11 4 5 6 18 19 7 20 21 7 22 23 24 25 9 12 13 26 27 28 29 30 31 14 32 15 33 15 16 17 34 35 36 37 38 39 1.4768 1.3889 1.4392 1.4744 1.3862 1.4381 1.5421 1.5426 1.5255 1.0968 1.0955 1.5247 1.0968 1.0951 1.5185 1.0939 1.0957 1.0941 1.0956 1.405 1.3857 1.3854 1.0936 1.0948 1.0951 1.0949 1.095 1.0934 1.3965 1.0856 1.3964 1.0857 1.4018 1.4946 1.4945 1.0957 1.0948 1.0949 1.0948 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 3 3 9 1 1 1 2 2 4 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 1 1 9 2 2 8 1 1 1 26 26 27 2 2 2 29 29 30 8 8 14 9 9 15 12 12 15 13 13 14 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 10 10 9 11 11 2 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 12 12 8 13 13 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 15 16 16 14 17 17 34 35 36 35 36 36 37 38 39 38 39 39 106.5066 127.0198 125.0294 106.7569 127.5331 125.6594 106.3126 110.5081 111.6109 111.4244 110.7286 106.3352 105.2637 111.4338 113.4915 108.8482 110.9844 106.7995 105.1026 111.4522 113.6152 108.7374 111.1572 106.7518 103.9815 112.1158 110.3364 112.2649 110.2225 107.9156 103.7932 112.1127 110.4486 112.2428 110.3074 107.9332 110.1906 129.0367 120.7708 110.137 129.0204 120.8405 111.4944 110.6642 110.9431 108.0043 107.0257 108.5658 110.5937 110.7183 111.744 108.5859 107.662 107.3984 118.5822 120.606 120.8113 118.5756 120.547 120.8768 120.6291 118.7458 120.625 120.5999 118.7675 120.6325 111.7472 110.6149 110.6531 107.1301 107.0781 109.4836 110.6546 111.7391 110.623 107.0802 109.4859 107.1239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 3 3 10 10 3 3 3 8 8 8 9 9 9 11 11 11 3 3 11 11 3 3 3 9 9 9 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 12 12 1 1 9 9 2 2 8 8 8 8 32 32 9 9 33 33 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 14 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 3 3 3 3 3 3 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 2 4 5 2 4 5 9 12 9 12 26 27 28 26 27 28 1 4 5 1 4 5 8 13 8 13 29 30 31 29 30 31 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 2 13 2 13 14 32 14 32 15 33 15 33 15 16 15 16 14 17 14 17 13 17 13 17 34 35 36 34 35 36 37 38 39 37 38 39 3.1199 124.1719 -117.7178 169.8445 -69.1035 49.0068 -2.8745 177.6308 -169.9361 10.5691 22.8834 -97.3521 142.0704 -172.7138 67.0507 -53.5268 -2.2501 -122.7122 119.1535 175.2587 54.7966 -63.3377 0.5545 -178.8982 -177.0142 3.5332 -114.6929 124.8997 5.2279 62.3708 -58.0366 -177.7083 132.4041 14.5718 -106.0379 -109.6321 132.5356 11.926 11.1125 -106.7197 132.6706 -107.2038 135.1809 14.5315 134.5707 16.9554 -103.6939 13.3792 -104.2361 135.1146 -31.5355 -153.0457 86.6405 88.0291 -33.481 -153.7948 -154.7111 83.7788 -36.5351 -32.9248 -154.2885 85.3001 86.5178 -34.8459 -155.2573 -156.2477 82.3886 -38.0228 40.1027 161.3793 -78.2196 161.5135 -77.21 43.1911 -78.1517 43.1249 163.5259 1.503 -178.9923 -178.9538 0.5509 179.0906 -0.6374 -0.3575 179.9145 179.0422 -0.6582 -0.3593 179.9404 -0.0068 -179.9144 179.7206 -0.187 -0.0053 -179.905 179.694 -0.2056 0.19 -179.9122 -179.9041 -0.0064 -0.5561 118.7097 -119.782 179.5363 -61.1979 60.3104 -119.7922 -0.568 118.6902 60.3082 179.5324 -61.2094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9935 LenP2D= 32645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.79D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00209 0.00267 0.00384 0.00573 0.00838 0.00846 0.00971 0.01140 0.01581 0.01630 0.01874 0.01949 0.02040 0.02057 0.02112 0.02201 0.02216 0.02247 0.02339 0.03972 0.04473 0.04909 0.05120 0.05168 0.05505 0.05677 0.05870 0.06170 0.06674 0.06940 0.07074 0.07132 0.07165 0.07168 0.07168 0.07196 0.07251 0.07386 0.07667 0.07775 0.09005 0.09266 0.10625 0.11020 0.11359 0.15385 0.15795 0.15906 0.15973 0.15993 0.16000 0.16000 0.16000 0.16011 0.16027 0.16059 0.16104 0.16162 0.16211 0.19876 0.20582 0.20655 0.21547 0.22997 0.23703 0.23936 0.24515 0.24969 0.24994 0.25640 0.26854 0.28142 0.29158 0.30698 0.31444 0.32959 0.33657 0.33957 0.34006 0.34101 0.34120 0.34165 0.34167 0.34181 0.34204 0.34208 0.34228 0.34247 0.34257 0.34261 0.34265 0.34331 0.34370 0.34376 0.34397 0.34451 0.34634 0.35071 0.35323 0.35891 0.39013 0.40147 0.40302 0.42742 0.43757 0.44130 0.45014 0.46797 0.47362 0.50572 RFO step: Lambda=-4.00013862D-08. 1 2 0.00065319 0.00000049 0.00000042 0.00000023 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.83268 2.66852 2.75169 2.82255 2.65903 2.74725 2.97050 2.99747 2.92944 2.08813 2.08472 2.92033 2.09119 2.08612 2.93540 2.08708 2.09358 2.08755 2.09209 2.69308 2.64911 2.64993 2.08644 2.10531 2.08751 2.09001 2.10478 2.08606 2.70178 2.07101 2.70141 2.07101 2.68823 2.87366 2.87358 2.08633 2.09411 2.09432 2.09402 2.08627 2.09421 1.91666 2.12415 2.13605 1.92555 2.13764 2.15306 1.74896 1.96443 1.97955 1.98145 1.97725 1.81901 1.87083 1.89229 1.92240 1.93205 1.98568 1.85927 1.84703 1.89566 1.94254 1.90739 1.99694 1.87249 1.81290 1.96713 1.92925 1.97106 1.90915 1.87439 1.79831 1.97083 1.93281 1.96884 1.91883 1.87451 1.88524 2.29360 2.10393 1.88437 2.29273 2.10580 1.92698 1.98362 1.90785 1.88804 1.87311 1.88054 1.91449 1.98286 1.92126 1.87815 1.87555 1.88804 2.08429 2.11491 2.08398 2.08318 2.11314 2.08685 2.09449 2.08264 2.10603 2.09460 2.08354 2.10502 1.94001 1.95190 1.95464 1.87683 1.87681 1.85917 1.95133 1.94062 1.95394 1.87713 1.85919 1.87719 0.32106 2.43170 -1.79164 2.99321 -1.17934 0.88050 -0.22138 2.95185 -2.88973 0.28350 0.77170 -1.35337 2.82837 -2.89812 1.26000 -0.84144 -0.31530 -2.41369 1.79905 -3.08305 1.10175 -0.96870 0.20374 -2.96384 2.96755 -0.20003 -2.65193 1.52861 -0.59167 0.91213 -1.19051 2.97239 2.25806 0.17173 -1.85642 -2.05357 2.14329 0.11514 0.10581 -1.98052 2.27452 -1.81631 2.42066 0.36303 2.48817 0.44196 -1.61567 0.32608 -1.72014 2.50541 -0.49448 -2.63386 1.55165 1.56616 -0.57322 -2.67091 -2.62410 1.51970 -0.57798 -0.63234 -2.76158 1.41872 1.40598 -0.72327 -2.82614 -2.77753 1.37641 -0.72646 0.69217 2.82276 -1.36872 2.82896 -1.32364 0.76807 -1.36790 0.76269 2.85440 0.01165 -3.10727 3.12570 0.00677 3.09350 -0.05147 -0.01315 3.12506 -3.10857 0.03977 0.00429 -3.13056 0.00859 -3.13969 -3.12968 0.00523 -0.00874 3.14126 3.12620 -0.00699 0.00234 3.13543 -3.13247 0.00061 0.00266 2.10060 -2.09712 3.13752 -1.04773 1.03774 -2.10826 -0.00990 2.09031 1.04179 3.14015 -1.04282 -0.00006 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00012 -0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00001 0.00004 -0.00001 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00016 0.00034 0.00015 0.00016 0.00029 0.00020 0.00005 0.00003 -0.00010 0.00013 -0.00001 -0.00009 0.00000 0.00004 0.00012 -0.00008 -0.00005 -0.00003 -0.00002 -0.00008 -0.00003 -0.00007 0.00014 0.00004 -0.00005 0.00008 0.00002 0.00001 -0.00011 0.00005 -0.00016 0.00016 0.00005 -0.00001 -0.00008 0.00002 -0.00003 0.00004 0.00000 -0.00005 0.00006 0.00000 0.00006 0.00000 -0.00009 0.00000 -0.00002 0.00005 -0.00004 0.00002 0.00009 0.00001 -0.00002 -0.00006 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00068 -0.00048 -0.00065 0.00067 0.00087 0.00070 0.00041 0.00007 -0.00100 -0.00134 0.00059 0.00055 0.00055 0.00212 0.00208 0.00207 0.00072 0.00059 0.00062 -0.00105 -0.00117 -0.00114 -0.00052 -0.00009 0.00129 0.00171 -0.00027 -0.00027 -0.00026 -0.00226 -0.00226 -0.00225 -0.00043 -0.00036 -0.00041 -0.00027 -0.00019 -0.00025 -0.00026 -0.00018 -0.00024 0.00057 0.00070 0.00072 0.00059 0.00071 0.00073 0.00049 0.00061 0.00064 -0.00002 -0.00004 -0.00017 -0.00002 -0.00004 -0.00017 -0.00015 -0.00017 -0.00030 -0.00049 -0.00046 -0.00064 -0.00062 -0.00060 -0.00077 -0.00052 -0.00050 -0.00068 0.00031 0.00040 0.00036 0.00038 0.00047 0.00044 0.00036 0.00045 0.00042 0.00006 -0.00031 0.00035 -0.00002 0.00025 0.00037 -0.00012 0.00000 -0.00033 -0.00042 0.00014 0.00005 0.00014 0.00013 0.00002 0.00001 -0.00012 -0.00010 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00034 0.00033 0.00037 0.00033 0.00032 0.00036 0.00060 0.00059 0.00057 0.00061 0.00061 0.00059 2.83247 2.66848 2.75162 2.82241 2.65899 2.74714 2.97051 2.99753 2.92943 2.08812 2.08472 2.92020 2.09121 2.08612 2.93552 2.08706 2.09359 2.08754 2.09210 2.69312 2.64908 2.64990 2.08645 2.10528 2.08749 2.09000 2.10477 2.08609 2.70183 2.07101 2.70144 2.07100 2.68816 2.87366 2.87359 2.08633 2.09410 2.09431 2.09401 2.08627 2.09420 1.91682 2.12449 2.13620 1.92571 2.13793 2.15326 1.74900 1.96446 1.97944 1.98158 1.97724 1.81892 1.87083 1.89233 1.92253 1.93197 1.98563 1.85924 1.84701 1.89559 1.94250 1.90732 1.99709 1.87253 1.81286 1.96721 1.92926 1.97107 1.90904 1.87443 1.79816 1.97099 1.93286 1.96883 1.91875 1.87453 1.88521 2.29364 2.10393 1.88432 2.29279 2.10580 1.92705 1.98362 1.90776 1.88804 1.87309 1.88059 1.91446 1.98288 1.92134 1.87816 1.87553 1.88798 2.08428 2.11495 2.08395 2.08317 2.11317 2.08682 2.09450 2.08261 2.10606 2.09460 2.08353 2.10502 1.94001 1.95190 1.95464 1.87682 1.87679 1.85919 1.95133 1.94063 1.95391 1.87712 1.85922 1.87719 0.32038 2.43122 -1.79229 2.99387 -1.17847 0.88120 -0.22097 2.95193 -2.89073 0.28216 0.77229 -1.35282 2.82892 -2.89600 1.26208 -0.83937 -0.31458 -2.41310 1.79967 -3.08409 1.10057 -0.96985 0.20322 -2.96393 2.96884 -0.19831 -2.65220 1.52835 -0.59194 0.90987 -1.19276 2.97014 2.25762 0.17137 -1.85683 -2.05384 2.14310 0.11490 0.10555 -1.98070 2.27428 -1.81573 2.42136 0.36375 2.48876 0.44267 -1.61494 0.32657 -1.71952 2.50605 -0.49450 -2.63390 1.55148 1.56614 -0.57327 -2.67107 -2.62425 1.51953 -0.57828 -0.63283 -2.76205 1.41808 1.40536 -0.72386 -2.82692 -2.77805 1.37591 -0.72714 0.69248 2.82315 -1.36836 2.82934 -1.32317 0.76850 -1.36753 0.76314 2.85482 0.01171 -3.10758 3.12605 0.00675 3.09375 -0.05110 -0.01327 3.12506 -3.10891 0.03935 0.00443 -3.13051 0.00874 -3.13956 -3.12966 0.00524 -0.00886 3.14115 3.12618 -0.00699 0.00232 3.13538 -3.13248 0.00058 0.00300 2.10093 -2.09675 3.13785 -1.04740 1.03810 -2.10766 -0.00931 2.09089 1.04241 3.14075 -1.04223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.003895 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427739e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 3 8 10 3 9 11 4 5 6 18 19 7 20 21 7 22 23 24 25 9 12 13 26 27 28 29 30 31 14 32 15 33 15 16 17 34 35 36 37 38 39 1.499 1.4121 1.4561 1.4936 1.4071 1.4538 1.5719 1.5862 1.5502 1.105 1.1032 1.5454 1.1066 1.1039 1.5533 1.1044 1.1079 1.1047 1.1071 1.4251 1.4018 1.4023 1.1041 1.1141 1.1047 1.106 1.1138 1.1039 1.4297 1.0959 1.4295 1.0959 1.4225 1.5207 1.5206 1.104 1.1082 1.1083 1.1081 1.104 1.1082 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 8 3 3 9 1 1 1 2 2 4 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 1 1 9 2 2 8 1 1 1 26 26 27 2 2 2 29 29 30 8 8 14 9 9 15 12 12 15 13 13 14 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 10 10 9 11 11 2 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 12 12 8 13 13 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 15 16 16 14 17 17 34 35 36 35 36 36 37 38 39 38 39 39 109.8167 121.7051 122.3867 110.3258 122.4777 123.361 100.2078 112.5534 113.4196 113.5287 113.2879 104.2215 107.1907 108.4205 110.1456 110.6984 113.771 106.5283 105.827 108.6136 111.2992 109.2852 114.4163 107.2859 103.8716 112.7085 110.5378 112.9333 109.3863 107.3945 103.0358 112.9202 110.7418 112.8062 109.941 107.4013 108.0162 131.4137 120.5464 107.9667 131.3639 120.6533 110.408 113.6528 109.3117 108.1769 107.3211 107.747 109.6925 113.6093 110.08 107.6102 107.4609 108.1767 119.4209 121.1754 119.4034 119.3573 121.0739 119.5677 120.0057 119.3265 120.6666 120.0116 119.3781 120.6085 111.1541 111.8355 111.9926 107.5344 107.5331 106.5226 111.803 111.1893 111.9525 107.5517 106.5236 107.5549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 10 10 3 3 10 10 3 3 3 8 8 8 9 9 9 11 11 11 3 3 11 11 3 3 3 9 9 9 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 12 12 1 1 9 9 2 2 8 8 8 8 32 32 9 9 33 33 12 12 16 16 12 12 12 15 15 15 13 13 13 14 14 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 3 3 3 3 3 3 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 2 4 5 2 4 5 9 12 9 12 26 27 28 26 27 28 1 4 5 1 4 5 8 13 8 13 29 30 31 29 30 31 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 2 13 2 13 14 32 14 32 15 33 15 33 15 16 15 16 14 17 14 17 13 17 13 17 34 35 36 34 35 36 37 38 39 37 38 18.3954 139.3262 -102.6535 171.4981 -67.5711 50.4492 -12.6842 169.1287 -165.5694 16.2435 44.2151 -77.5424 162.0538 -166.0499 72.1926 -48.2112 -18.0652 -138.294 103.078 -176.6456 63.1256 -55.5024 11.6733 -169.8155 170.0281 -11.4607 -151.9446 87.5832 -33.9005 52.2612 -68.211 170.3054 129.3771 9.8394 -106.3649 -117.6609 122.8015 6.5972 6.0624 -113.4753 130.3205 -104.0667 138.6939 20.8001 142.5618 25.3224 -92.5713 18.6828 -98.5566 143.5496 -28.3315 -150.9088 88.9028 89.7341 -32.8433 -153.0317 -150.3501 87.0726 -33.1158 -36.2304 -158.2271 81.2869 80.5567 -41.4401 -161.9261 -159.1407 78.8626 -41.6234 39.6585 161.732 -78.4218 162.0874 -75.8391 44.007 -78.3746 43.6989 163.545 0.6678 -178.0334 179.0891 0.388 177.2447 -2.9491 -0.7534 179.0528 -178.1082 2.2786 0.2455 -179.3677 0.4924 -179.891 -179.3173 0.2994 -0.5009 179.9807 179.1182 -0.4002 0.1342 179.6467 -179.4772 0.0352 0.1525 120.3556 -120.1561 179.7666 -60.0304 59.458 -120.7943 -0.5672 119.7661 59.6902 179.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 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5.714364 7.018405 3.680648 4.874031 4.073677 2.485524 4.944958 5.306564 4.337775 2.959906 1.796565 0.000000 2.098694 4.377072 3.471447 4.061989 4.188399 5.024688 4.635402 2.738095 4.081082 1.104664 5.802368 2.913640 5.178590 4.327339 5.278693 5.134278 6.742328 3.481206 4.792495 5.192069 3.921740 5.427014 5.967010 5.628252 4.087956 1.779203 1.792127 0.000000 4.363459 2.102448 3.449172 3.977717 4.235101 4.776613 5.268788 4.099744 2.780059 5.786269 1.105986 5.209821 2.993906 5.333551 4.402159 6.800183 5.224745 4.849478 3.446228 3.773777 4.893234 5.732182 4.416358 5.856700 6.089301 6.125837 6.268338 6.402250 0.000000 4.242291 2.156623 3.133848 3.988060 3.211282 4.337618 4.374732 4.115542 2.946298 5.506970 1.113802 5.272920 3.361243 5.526652 4.723909 6.994473 5.633383 4.989495 3.887615 2.426535 3.759291 5.411897 3.921360 4.733505 5.293589 5.879352 5.685680 6.316262 1.791404 0.000000 4.077861 2.105716 2.726950 2.828834 3.197472 3.204210 3.854010 4.384750 3.413573 5.300695 1.103898 5.724163 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4.697286 7.473327 7.597951 8.247494 2.352730 5.615448 0.000000 5.776360 6.253722 6.842998 8.005148 7.773918 9.315281 9.057147 4.493624 4.875720 6.330104 7.262429 3.292575 4.243255 2.189524 2.892221 1.108155 2.946711 7.948668 8.104660 8.133259 7.392483 10.109901 9.784639 9.944764 9.053221 7.325354 6.596849 5.811965 7.105966 7.541251 8.215049 3.516302 5.005495 1.784405 0.000000 5.793706 6.260657 6.783338 8.158410 7.375111 9.272507 8.745284 4.495870 4.874100 6.266168 7.216734 3.293173 4.238653 2.191564 2.890950 1.108264 2.941456 8.222954 8.417698 7.662002 6.797692 10.144542 9.713419 9.503146 8.756698 7.351077 6.235665 5.914477 7.227906 7.246476 8.226483 3.512915 4.995143 1.784478 1.776176 0.000000 6.255005 5.776960 6.843127 8.006418 7.777382 9.277471 9.193090 4.874674 4.495263 7.260305 6.330971 4.239728 3.295110 2.888460 2.189046 2.941882 1.108106 8.246493 7.856986 7.811540 7.599883 10.193907 9.470144 9.993954 9.485196 8.200427 7.582761 7.061542 5.877356 6.510885 7.361464 4.998488 3.524364 4.007871 2.503328 3.063765 0.000000 6.166950 5.114009 6.380492 7.588853 7.130766 8.692509 8.605349 4.855690 4.029040 7.357947 5.309503 4.648236 2.629896 3.474178 2.178248 4.065523 1.104008 8.059552 7.388752 6.924920 7.038443 9.693977 8.698365 9.278850 9.082764 8.252122 7.605627 7.427351 4.799225 5.288960 6.377231 5.614374 2.358071 5.150392 4.011464 4.006962 1.784539 0.000000 6.268947 5.783456 6.781536 8.157419 7.376675 9.232064 8.883437 4.875451 4.493095 7.202012 6.278007 4.239319 3.290768 2.891213 2.190989 2.944063 1.108211 8.508670 8.177615 7.317945 7.020575 10.225542 9.394379 9.552066 9.199734 8.220542 7.268061 7.143574 6.024416 6.166859 7.373274 4.994690 3.512116 4.008444 3.072514 2.500204 1.776105 1.784660 0.000000 1.0306320 0.2921770 0.2452696 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9888 LenP2D= 32370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.916148994826 -693.025568958128 -0.109419963301 -693.255386972845 -0.229818014718 -692.829177220511 0.426209752334 -693.267946721449 -0.438769500937 -693.318312677867 -0.050365956418 -693.318675992020 -0.000363314153 -693.318687123839 -0.000011131819 -693.318853588914 -0.000166465075 -693.318853748638 -0.000000159725 -693.318853814232 -0.000000065594 -693.318854718426 -0.000000904194 -693.318854737125 -0.000000018699 -693.318854739062 -0.000000001937 -693.318854739178 -0.000000000116 -693.318854739194 -0.000000000017 -693.318854739 16 6.909115299689e+02 -4.153306300698e+03 1.497874432156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26239698e+00 -1.00704910e-02 6.32539936e-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 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 -0.010466924 -0.022795902 -0.007043040 -0.008956268 0.023916672 0.000533201 0.020813388 -0.000236250 -0.000752196 0.015146370 -0.001891101 -0.008772852 0.013738915 0.002275600 0.010328648 0.010172537 -0.001964514 -0.009080364 0.010081048 0.001888744 0.009380467 -0.004111292 0.016331593 -0.000729596 -0.003623814 -0.016064530 0.001139446 0.002778570 -0.005386345 0.001641111 0.001539642 0.004913427 -0.000832047 0.009391556 0.007683201 -0.000081937 0.008861927 -0.008311173 -0.000170429 -0.010938257 0.003108475 -0.000111868 -0.010804966 -0.003012436 0.000100473 -0.003034880 0.004787263 -0.000008356 -0.003029997 -0.004843808 0.000182544 -0.003988498 0.005636996 -0.001043845 -0.006887983 -0.002328820 -0.002253314 -0.003519065 -0.005870707 0.000736560 -0.006853955 0.002487820 0.002421632 0.006655792 -0.000074592 -0.004278480 0.002782818 -0.007262568 0.001329516 0.006289147 0.000356403 0.004593496 0.002422538 0.007335579 -0.001065138 0.006366393 -0.000942874 -0.001499659 -0.001428017 0.008222393 0.009632271 -0.004842167 0.003870485 -0.004581651 -0.002930148 -0.007482392 -0.007378854 -0.003928886 -0.006205321 0.006588343 0.006193213 0.001657896 0.000268286 -0.001076891 0.006605673 0.000136266 -0.001050112 -0.006559082 0.000198318 0.001582040 0.005337292 -0.000247799 -0.008814333 -0.001744147 -0.003746882 -0.008646840 -0.001542404 0.004008363 -0.008725422 0.001630800 -0.003767928 0.001558518 -0.005343905 0.000197324 -0.008715699 0.001816557 0.004029974 0.023916672 0.006860644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.339253499584 -693.339259527174 -0.000006027590 -693.339259516906 0.000000010267 -693.339259550395 -0.000000033489 -693.339259554162 -0.000000003767 -693.339259555253 -0.000000001091 -693.339259555287 -0.000000000034 -693.339259555296 -0.000000000010 -693.339259555 8 6.896972917445e+02 -4.113157890526e+03 1.478480968391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.003598 -14.003353 -9.973313 -9.923204 -9.921872 -9.914406 -9.913848 -9.895383 -9.895275 -9.890371 -9.889826 -9.881259 -9.880838 -9.875469 -9.875068 -9.872164 -9.872126 -0.898770 -0.814273 -0.761630 -0.739278 -0.686433 -0.665250 -0.662925 -0.643448 -0.620797 -0.616828 -0.591307 -0.557853 -0.520495 -0.516096 -0.503629 -0.497152 -0.451325 -0.437509 -0.433238 -0.412826 -0.398067 -0.397308 -0.392461 -0.384161 -0.370247 -0.367065 -0.361777 -0.358414 -0.347786 -0.338234 -0.333218 -0.331864 -0.320960 -0.320079 -0.311360 -0.307980 -0.300062 -0.297584 -0.292168 -0.284155 -0.282963 -0.276797 -0.230912 -0.216052 -0.168081 -0.122143 0.001509 0.008381 0.063366 0.065147 0.083221 0.089064 0.095747 0.100811 0.104526 0.114503 0.118341 0.122408 0.129934 0.131961 0.133805 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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 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 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 1.15914 0.83106 0.80854 0.76810 0.92779 0.92238 1.23433 0.09032 0.06975 0.43798 1.15909 0.83110 0.80425 0.76969 0.93127 0.92499 1.23970 0.08647 0.06748 0.44287 1.17456 0.81384 0.74621 0.47030 0.85169 0.73905 0.88692 -0.10492 -0.06757 0.03754 1.17430 0.81414 0.72410 0.64691 0.84562 0.93103 0.88547 0.06716 0.30134 0.15934 1.17430 0.81415 0.72346 0.64587 0.86342 0.91901 0.87654 0.09713 0.23067 0.13950 1.17432 0.81426 0.72555 0.61185 0.88707 0.90589 0.85791 0.14314 0.20358 0.10154 1.17431 0.81424 0.72522 0.62260 0.86978 0.90553 0.87675 0.11342 0.19739 0.14249 1.17430 0.81391 0.76100 0.31400 0.85812 0.91685 0.83063 -0.06261 -0.04964 0.19746 1.17430 0.81391 0.76128 0.30365 0.86302 0.91360 0.82973 -0.06954 -0.04987 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0.27239 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 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 -0.249392 -0.256935 0.452386 -0.549422 -0.484045 -0.425094 -0.441739 0.245983 0.259660 -0.662735 -0.685212 -0.603829 -0.606369 0.368729 0.373701 -0.833513 -0.833587 0.233958 0.241791 0.224666 0.235861 0.221528 0.205034 0.222346 0.215110 0.222654 0.212826 0.233999 0.236093 0.215253 0.230924 0.226565 0.228468 0.224561 0.219260 0.218109 0.219268 0.224809 0.218330 0.00000 1.12440163e+00 -2.63936163e-02 2.41917325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8579 -0.0671 0.6149 2.9241 -97.6589 -93.9369 -107.9821 -0.1636 -0.5554 -0.3419 2.2004 5.9224 -8.1228 -0.1636 -0.5554 -0.3419 -3.8045 -0.1614 14.5102 4.4583 0.4513 2.9788 4.4070 0.1181 0.3727 -1.2372 -4706.9594 -1219.8701 -366.5384 -0.3359 15.6978 -3.8574 -4.5811 22.4471 -0.4576 -997.9489 -856.5934 -282.9573 -8.8854 4.9398 -1.7529 0 -693.3392596 6.469E-9 2.187E-5 1.6359726,4.4031419,-6.0391144,-0.1216335,-0.4129297,-0.25417 C01 [X(C15H22N2)] 1.1244016 -0.0263936 0.2419173 @ 0.000068619 -0.000029020 0.000095988 0.000055357 0.000020789 0.000035038 -0.000079450 0.000019941 -0.000089619 -0.000021098 0.000003052 0.000041817 0.000035467 0.000014314 0.000044340 0.000003126 -0.000010093 -0.000030339 -0.000016488 0.000008089 0.000027704 0.000016675 0.000005583 -0.000049923 -0.000061459 -0.000004770 -0.000021661 -0.000031914 -0.000016277 -0.000022437 -0.000009769 -0.000027342 -0.000001630 0.000011644 0.000015451 0.000010316 0.000027375 -0.000003795 0.000001616 -0.000003575 -0.000027460 -0.000001034 -0.000008781 0.000020620 -0.000001292 -0.000009503 -0.000001535 -0.000007060 -0.000009849 0.000001522 0.000000776 0.000008397 -0.000004531 -0.000007808 0.000007998 -0.000002773 -0.000001565 0.000001643 0.000003256 0.000001324 -0.000006779 0.000004327 -0.000004085 -0.000002090 0.000002414 0.000011560 0.000000862 0.000002548 0.000009999 0.000002911 0.000003242 0.000003435 0.000000290 0.000003044 0.000001327 -0.000001192 0.000004125 -0.000006050 0.000008619 0.000000287 -0.000004006 -0.000001625 -0.000007540 -0.000004392 0.000000628 0.000004343 0.000008710 0.000005505 0.000010850 -0.000002268 0.000001493 -0.000001839 -0.000000656 -0.000003391 -0.000003010 -0.000003785 -0.000003373 0.000001088 -0.000000335 -0.000001239 -0.000000532 -0.000008748 0.000003738 -0.000002432 -0.000006152 0.000002679 0.000002736 -0.000006484 0.000005190 -0.000006256 -0.000006241 0.000000359 -0.000002087 -0.000000115 0.000002999 -0.000000326 -0.000006267 208.17389999999995 AuxInfo=1/0/N:16,17,10,11,6,7,4,5,12,13,14,15,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:39NNCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000144742 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:16,17,10,11,6,7,4,5,12,13,14,15,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:39NNCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14581.inp" -scrdir="/scratch/" chk=000144742-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 000144742 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000030 0.018172 0.006500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.410757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.6403784750 214 496 214 63 63 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 39 39 39 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,10,11,6,7,4,5,12,13,14,15,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:39NNCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295964 0.000000 1.498987 1.493630 0.000000 2.554484 2.564460 1.571923 0.000000 2.579350 2.572985 1.586193 2.492398 0.000000 3.673829 3.584599 2.512856 1.550194 2.425689 0.000000 3.445959 3.752665 2.498251 2.443482 1.545371 1.553347 0.000000 1.412121 2.290853 2.382490 3.668425 3.396043 4.851478 4.594882 0.000000 2.295623 1.407099 2.381371 3.670062 3.397539 4.809061 4.743854 1.425119 0.000000 1.456134 3.700439 2.580995 3.238889 3.120289 4.046966 3.547241 2.513399 3.675363 0.000000 3.707289 1.453780 2.583868 3.225469 3.165557 3.861988 4.209465 3.681918 2.518575 5.054343 0.000000 2.564801 3.618543 3.756969 4.997169 4.621981 6.183473 5.812311 1.401847 2.454964 3.140945 4.932361 0.000000 3.624440 2.560115 3.756126 4.998258 4.627133 6.116760 6.048972 2.456646 1.402281 4.925942 3.145518 2.852543 0.000000 3.812880 4.214124 4.765141 6.058410 5.607550 7.268759 6.940750 2.445063 2.828557 4.554734 5.291186 1.429719 2.470111 0.000000 4.219930 3.807461 4.764781 6.058587 5.610009 7.240490 7.041090 2.829773 2.444473 5.284541 4.560510 2.470209 1.429522 1.422547 0.000000 5.106771 5.731336 6.199424 7.467212 6.977512 8.680203 8.275855 3.831972 4.349192 5.581900 6.801902 2.546817 3.868829 1.520675 2.557884 0.000000 5.737149 5.102519 6.199282 7.467904 6.982264 8.631227 8.451739 4.350385 3.832138 6.794591 5.588321 3.868459 2.547283 2.557112 1.520635 2.972418 0.000000 2.526987 3.296526 2.188529 1.104989 3.176028 2.198860 2.946000 3.780329 4.128210 2.829477 4.189193 4.951760 5.477655 6.139722 6.358187 7.439748 7.814086 0.000000 3.190880 2.573554 2.209627 1.103187 3.313687 2.235797 3.397621 4.033847 3.745509 4.102708 2.938221 5.359785 4.920572 6.253930 6.070785 7.693321 7.380735 1.769636 0.000000 3.403860 2.604116 2.204794 3.050489 1.106609 2.824105 2.177696 3.937596 3.544054 4.158826 2.676265 5.175571 4.574579 5.947472 5.696942 7.361749 6.936064 3.949079 3.608952 0.000000 2.641316 3.116279 2.237579 3.396138 1.103928 3.416977 2.239912 3.264075 3.521147 2.909915 3.875062 4.254681 4.651159 5.246356 5.412122 6.494945 6.773839 3.875224 4.266160 1.780231 0.000000 4.407351 4.583735 3.453429 2.223682 3.413940 1.104436 2.229269 5.687293 5.771427 4.531423 4.885034 6.967197 7.103706 8.127579 8.186150 9.496690 9.601748 2.437233 2.795455 3.883626 4.306908 0.000000 4.384476 3.696065 3.008045 2.198981 2.806434 1.107875 2.186947 5.381296 5.049717 4.976498 3.537044 6.764453 6.231904 7.708642 7.481381 9.177044 8.775808 3.079374 2.454039 2.762222 3.879607 1.782902 0.000000 4.473853 4.561975 3.470936 3.427843 2.222203 2.227886 1.104684 5.532537 5.580103 4.535277 4.771350 6.724880 6.805677 7.794997 7.830231 9.120943 9.184495 3.991246 4.272394 2.452235 2.750407 2.716981 2.471730 0.000000 3.416165 4.353234 2.922203 2.832173 2.196734 2.193521 1.107086 4.689653 5.150844 3.058199 5.063442 5.761318 6.503692 7.019080 7.335602 8.245198 8.802709 2.920639 3.904371 3.085861 2.501317 2.484057 3.089531 1.782543 0.000000 2.112011 4.113505 2.777900 2.880526 3.246688 3.504942 3.176084 3.411010 4.400613 1.104098 5.348791 4.173908 5.735241 5.579667 6.232727 6.630795 7.751899 2.241644 3.821558 4.331819 3.283489 3.756716 4.548108 4.176162 2.511268 0.000000 2.159439 4.172890 3.057309 3.918969 3.053830 4.417812 3.524220 2.965109 4.090841 1.114082 5.442472 3.430383 5.262120 4.781085 5.549972 5.714364 7.018405 3.680648 4.874032 4.073677 2.485524 4.944958 5.306564 4.337775 2.959907 1.796566 0.000000 2.098695 4.377072 3.471447 4.061989 4.188399 5.024688 4.635401 2.738095 4.081083 1.104664 5.802369 2.913639 5.178590 4.327338 5.278693 5.134278 6.742327 3.481206 4.792495 5.192069 3.921740 5.427014 5.967010 5.628252 4.087956 1.779204 1.792127 0.000000 4.363459 2.102449 3.449172 3.977718 4.235101 4.776613 5.268789 4.099744 2.780059 5.786270 1.105987 5.209821 2.993906 5.333551 4.402159 6.800183 5.224745 4.849478 3.446228 3.773778 4.893234 5.732183 4.416358 5.856700 6.089301 6.125837 6.268338 6.402250 0.000000 4.242291 2.156623 3.133848 3.988060 3.211281 4.337618 4.374731 4.115542 2.946297 5.506970 1.113801 5.272920 3.361243 5.526652 4.723909 6.994473 5.633383 4.989495 3.887615 2.426535 3.759290 5.411897 3.921360 4.733504 5.293589 5.879352 5.685680 6.316262 1.791404 0.000000 4.077861 2.105716 2.726950 2.828835 3.197472 3.204210 3.854010 4.384750 3.413573 5.300695 1.103898 5.724163 4.195851 6.236948 5.598001 7.756828 6.661345 3.881268 2.417247 2.702734 4.126747 4.148176 2.674882 4.344678 4.788334 5.369551 5.736955 6.125976 1.781704 1.796174 0.000000 2.906262 4.471345 4.303389 5.424206 5.071821 6.558271 6.092695 2.181018 3.455674 2.953525 5.853539 1.095932 3.948380 2.187166 3.458211 2.737843 4.742247 5.184766 5.910445 5.779847 4.592770 7.231577 7.271758 7.015258 5.840729 3.987453 3.164121 2.415878 6.206464 6.205279 6.558345 0.000000 4.475191 2.900452 4.299452 5.423321 5.077212 6.443690 6.484296 3.456304 2.180339 5.845211 2.953176 3.948391 1.095931 3.459235 2.188775 4.744482 2.741637 6.045878 5.188669 4.797340 5.225931 7.459802 6.371740 7.148599 7.083512 6.575169 6.176259 6.183278 2.522022 3.049278 4.022107 5.044160 0.000000 5.116075 6.159914 6.379349 7.586911 7.120334 8.775248 8.301694 4.027167 4.853160 5.302525 7.364049 2.628318 4.647758 2.177864 3.474376 1.104036 4.065399 7.419983 7.921765 7.646104 6.564192 9.511820 9.387063 9.167071 8.123588 6.335815 5.389653 4.697286 7.473328 7.597950 8.247495 2.352730 5.615448 0.000000 5.776361 6.253722 6.842998 8.005149 7.773918 9.315281 9.057147 4.493625 4.875720 6.330105 7.262430 3.292576 4.243254 2.189525 2.892221 1.108156 2.946711 7.948668 8.104660 8.133259 7.392483 10.109901 9.784640 9.944764 9.053222 7.325355 6.596850 5.811965 7.105966 7.541251 8.215049 3.516302 5.005495 1.784405 0.000000 5.793707 6.260657 6.783338 8.158410 7.375111 9.272507 8.745284 4.495870 4.874101 6.266169 7.216734 3.293173 4.238653 2.191565 2.890950 1.108264 2.941456 8.222954 8.417699 7.662003 6.797692 10.144543 9.713419 9.503146 8.756699 7.351077 6.235665 5.914477 7.227906 7.246476 8.226484 3.512915 4.995143 1.784478 1.776176 0.000000 6.255005 5.776960 6.843128 8.006419 7.777381 9.277470 9.193090 4.874674 4.495263 7.260306 6.330971 4.239729 3.295110 2.888460 2.189046 2.941882 1.108106 8.246493 7.856985 7.811540 7.599883 10.193907 9.470144 9.993954 9.485197 8.200428 7.582762 7.061543 5.877356 6.510885 7.361464 4.998489 3.524364 4.007871 2.503328 3.063765 0.000000 6.166950 5.114010 6.380492 7.588853 7.130766 8.692509 8.605349 4.855690 4.029041 7.357948 5.309503 4.648237 2.629897 3.474178 2.178249 4.065523 1.104007 8.059552 7.388752 6.924921 7.038443 9.693977 8.698365 9.278849 9.082764 8.252123 7.605627 7.427351 4.799225 5.288960 6.377232 5.614374 2.358071 5.150392 4.011464 4.006962 1.784539 0.000000 6.268947 5.783456 6.781536 8.157419 7.376674 9.232063 8.883436 4.875451 4.493095 7.202012 6.278007 4.239319 3.290767 2.891212 2.190989 2.944062 1.108210 8.508670 8.177614 7.317945 7.020576 10.225542 9.394378 9.552065 9.199734 8.220542 7.268061 7.143573 6.024416 6.166859 7.373274 4.994689 3.512116 4.008444 3.072513 2.500203 1.776104 1.784660 0.000000 C15H22N2 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 0 208.17389999999995 AuxInfo=1/0/N:16,17,10,11,6,7,4,5,12,13,14,15,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:39NNCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s1;s2;s8;s9;s12;s13s14;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0306319 0.2921770 0.2452696 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= 10731 NPrTT= 53724 LenC2= 9888 LenP2D= 32370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.978394108292 -693.074083382125 -0.095689273833 -693.276000252436 -0.201916870311 -692.816656196274 0.459344056162 -693.283382233866 -0.466726037592 -693.338799563301 -0.055417329435 -693.339187274515 -0.000387711214 -693.339199003024 -0.000011728509 -693.339266783799 -0.000067780775 -693.339266721896 0.000000061902 -693.339267312394 -0.000000590498 -693.339267600050 -0.000000287656 -693.339267619899 -0.000000019848 -693.339267622655 -0.000000002756 -693.339267622868 -0.000000000213 -693.339267622877 -0.000000000009 -693.339267623 16 6.896972314286e+02 -4.113157831460e+03 1.478480953934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606947. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 4.74D+02 1.55D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.69D+02 2.74D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 5.01D-01 7.25D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 1.76D-04 1.03D-03. 59 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 1.14D-08 7.36D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 4.79D-13 6.19D-08. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 6.38D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 532 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.876 -0.413 173.170 3.234 0.655 114.537 421.196 -1.693 325.895 14.695 3.747 190.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909.400S 2017-07-22T01:26:57.000+02:00 -14.00360 -14.00335 -9.97331 -9.92320 -9.92187 -9.91441 -9.91385 -9.89538 -9.89528 -9.89037 -9.88983 -9.88126 -9.88084 -9.87547 -9.87507 -9.87216 -9.87213 -0.89877 -0.81427 -0.76163 -0.73928 -0.68643 -0.66525 -0.66293 -0.64345 -0.62080 -0.61683 -0.59131 -0.55785 -0.52050 -0.51610 -0.50363 -0.49715 -0.45133 -0.43751 -0.43324 -0.41283 -0.39807 -0.39731 -0.39246 -0.38416 -0.37025 -0.36707 -0.36178 -0.35841 -0.34779 -0.33823 -0.33322 -0.33186 -0.32096 -0.32008 -0.31136 -0.30798 -0.30006 -0.29758 -0.29217 -0.28416 -0.28296 -0.27680 -0.23091 -0.21605 -0.16808 -0.12214 0.00151 0.00838 0.06336 0.06515 0.08322 0.08907 0.09575 0.10081 0.10452 0.11450 0.11834 0.12241 0.12994 0.13196 0.13381 0.13684 0.14050 0.14767 0.15015 0.15552 0.16139 0.16416 0.16655 0.17409 0.18352 0.18637 0.18722 0.19329 0.19595 0.20400 0.21072 0.21757 0.22125 0.23316 0.24087 0.24500 0.25803 0.26190 0.26518 0.26636 0.27335 0.27969 0.28332 0.29257 0.30034 0.30212 0.30703 0.31194 0.31954 0.33443 0.33794 0.34776 0.35734 0.36915 0.37048 0.37514 0.38955 0.39310 0.40289 0.41119 0.41544 0.41631 0.42145 0.43412 0.43786 0.43862 0.44342 0.45187 0.45800 0.47078 0.47560 0.48178 0.49454 0.50557 0.51040 0.51897 0.54787 0.55658 0.56285 0.56580 0.58899 0.59468 0.61975 0.62916 0.66126 0.69561 0.70231 0.73275 0.75372 0.77272 0.78684 0.85309 0.85349 0.88406 0.89581 0.91273 0.92041 0.93743 0.96441 0.96977 0.99108 1.00375 1.01712 1.02746 1.03320 1.03990 1.06160 1.06548 1.07907 1.10478 1.10919 1.11391 1.11915 1.13200 1.13466 1.15786 1.17085 1.17389 1.20040 1.21049 1.21525 1.22434 1.23776 1.24331 1.26852 1.28092 1.31163 1.34740 1.38764 1.42499 1.43512 1.44223 1.59031 1.60424 22.33678 22.49376 22.54382 22.56988 22.58443 22.61888 22.62999 22.65393 22.65458 22.67366 22.67823 22.68287 22.73537 22.75482 22.83770 31.58125 31.61381 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 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 -0.249411 -0.256950 0.452390 -0.549393 -0.484075 -0.425127 -0.441743 0.245989 0.259682 -0.662740 -0.685196 -0.603828 -0.606374 0.368712 0.373722 -0.833510 -0.833589 0.233955 0.241787 0.224675 0.235867 0.221535 0.205045 0.222349 0.215115 0.222656 0.212829 0.234000 0.236087 0.215249 0.230923 0.226564 0.228464 0.224561 0.219259 0.218111 0.219269 0.224810 0.218331 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 N N C C C C C C C C C C C C C C C -0.249411 -0.256950 0.452390 -0.073652 -0.023533 0.001454 -0.004278 0.245989 0.259682 0.006745 -0.002937 -0.377264 -0.377910 0.368712 0.373722 -0.171579 -0.171179 0.00000 -1.12155270e+00 2.72309248e-02 2.54588915e-01 2.54875513e+02 -4.12941447e-01 1.73170303e+02 3.23377798e+00 6.54986158e-01 1.14537017e+02 -11.0250 -0.0005 0.0003 0.0005 5.2988 7.1469 48.2064 59.3449 87.7176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6050 59.1710 87.6837 106.3527 108.3377 137.0630 138.8472 149.7670 156.9701 188.0733 198.6136 222.1809 259.5975 269.6027 284.3358 292.4304 320.3403 348.6257 357.3703 378.4768 431.7913 462.8370 502.0420 513.7016 538.6778 593.3199 609.1359 631.4962 675.9473 682.0758 732.7861 735.2925 803.3140 822.0581 838.4660 842.7581 846.3111 857.9767 904.7316 945.2040 964.2196 994.5028 998.5376 1010.6441 1020.4807 1021.9723 1042.9126 1047.3190 1054.9881 1094.1689 1113.1417 1114.2028 1133.3340 1141.7683 1164.1208 1168.0078 1205.2268 1215.3459 1222.8328 1229.7927 1251.8660 1254.8891 1278.5669 1296.7211 1307.4146 1311.8166 1340.1692 1351.4106 1388.9667 1403.2333 1416.4441 1430.3640 1441.3758 1445.7359 1451.9003 1460.7638 1462.1115 1467.0198 1468.2103 1474.2167 1475.9806 1480.0793 1482.3325 1483.2066 1490.4931 1494.1410 1530.0473 1612.5192 1628.9438 2905.5638 2907.7901 2956.1223 2957.4017 2985.5330 2992.5429 2998.5924 3012.9444 3015.1836 3022.2782 3025.0609 3027.2019 3054.1586 3058.6127 3069.1134 3070.5390 3072.0624 3074.6874 3075.7207 3080.6629 3128.3189 3131.3369 3.9576 2.4960 2.9313 1.1000 2.2141 1.2806 1.1653 1.1769 2.4805 2.2593 2.1465 2.3591 2.2253 2.3788 2.6108 2.2742 3.9643 3.4891 4.9712 3.5032 2.8480 4.1550 4.0480 2.9198 2.3249 3.9545 3.1011 4.3942 3.6117 2.4063 5.0946 3.4029 2.0622 2.1550 1.3889 1.4686 2.2787 2.3289 2.4783 1.5946 1.8850 1.4205 1.5297 1.5256 1.4112 2.6708 2.3179 1.5851 1.7651 2.8199 1.3355 1.3405 1.8080 2.9800 1.9481 2.0677 1.9231 1.4821 2.3609 1.6751 2.7343 1.4290 1.3061 1.3521 1.4851 1.5633 4.8036 5.8985 1.2333 1.2123 2.5308 2.1837 1.4698 1.2483 1.1079 1.0754 1.0479 1.0726 1.0826 1.0732 1.0471 1.1694 1.1003 1.1043 1.1606 1.1001 4.7109 8.8202 7.1498 1.0525 1.0518 1.0372 1.0382 1.0645 1.0617 1.0638 1.0635 1.0813 1.0973 1.0785 1.0970 1.0967 1.1005 1.0978 1.1028 1.0970 1.0989 1.0996 1.1030 1.0908 1.0912 0.0053 0.0051 0.0133 0.0073 0.0153 0.0142 0.0132 0.0156 0.0360 0.0471 0.0499 0.0686 0.0884 0.1019 0.1244 0.1146 0.2397 0.2499 0.3741 0.2957 0.3128 0.5244 0.6011 0.4540 0.3975 0.8202 0.6779 1.0325 0.9723 0.6596 1.6118 1.0840 0.7841 0.8580 0.5753 0.6146 0.9616 1.0101 1.1952 0.8394 1.0325 0.8278 0.8987 0.9181 0.8659 1.6435 1.4854 1.0244 1.1575 1.9891 0.9750 0.9805 1.3683 2.2888 1.5555 1.6620 1.6458 1.2898 2.0800 1.4927 2.5247 1.3258 1.2580 1.3396 1.4956 1.5851 5.0832 6.3470 1.4019 1.4065 2.9917 2.6324 1.7991 1.5372 1.3760 1.3520 1.3198 1.3601 1.3750 1.3742 1.3440 1.5093 1.4245 1.4313 1.5191 1.4471 6.4977 13.5126 11.1777 5.2354 5.2397 5.3404 5.3500 5.5903 5.6017 5.6357 5.6884 5.7918 5.9052 5.8149 5.9229 6.0271 6.0655 6.0923 6.1258 6.0997 6.1210 6.1286 6.1678 6.2893 6.3037 0.5384 0.1432 0.0804 1.0354 9.4994 2.4430 0.2946 0.8958 0.4460 0.6489 1.0224 0.2077 0.1697 0.2650 0.7005 0.1138 0.0614 2.8842 2.2195 0.1721 7.2247 14.0327 4.0435 1.0123 0.9861 3.5956 3.8954 0.4553 2.4513 1.6506 0.6444 0.3369 2.3909 0.9467 46.5730 1.2565 12.5156 9.5486 2.4889 2.4139 23.0103 36.4667 2.5136 26.0575 13.1420 6.3242 16.0422 0.0120 14.4955 28.2348 19.7184 18.2841 26.6017 8.7246 1.4640 1.8280 3.5340 0.4822 0.4134 2.7043 32.4718 10.3247 6.5656 9.4417 2.2004 1.7364 75.0709 188.8889 3.8815 16.5306 0.0530 4.6497 13.4979 9.5449 16.7696 10.2700 0.0282 11.3549 18.9869 38.0789 23.8994 9.0097 1.7300 14.6174 24.2107 20.7476 380.1922 11.8635 29.0916 133.1126 108.3190 125.5171 21.8419 41.2304 40.8556 15.9083 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