Gaussian 09 GINC-KIMIK2065 CBGUSER 000286975 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.59209999999996 0 1 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3120.inp" -scrdir="/scratch/" chk=000286975.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286975 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 2 3 4 5 6 7 15 8 9 16 10 11 17 12 18 19 13 20 21 12 22 23 14 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.828 1.5445 1.5445 1.5445 1.5389 1.5389 1.1205 1.5389 1.5389 1.1205 1.5389 1.5389 1.1205 1.5347 1.1084 1.1056 1.5347 1.1056 1.1084 1.5347 1.1056 1.1084 1.5347 1.1084 1.1056 1.5347 1.1084 1.1056 1.5347 1.1056 1.1084 1.1066 1.1067 1.1067 1.1066 1.1066 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 11 3 3 3 12 12 18 3 3 3 13 13 20 4 4 4 12 12 22 4 4 4 14 14 24 5 5 5 13 13 26 5 5 5 14 14 28 6 6 6 8 8 30 7 7 7 10 10 32 9 9 9 11 11 34 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 7 15 7 15 15 8 9 16 9 16 16 10 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 8 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 107.6395 107.6376 107.639 111.2399 111.2401 111.2399 110.985 110.9853 107.0558 111.4527 108.0863 108.0864 110.9846 110.9844 107.0562 111.4521 108.0871 108.0871 110.9851 110.9846 107.0559 111.4526 108.0866 108.0866 111.1372 110.2141 109.82 109.7982 109.9465 105.7877 111.1372 109.82 110.2144 109.9464 109.7982 105.7875 111.1376 109.82 110.2138 109.9466 109.7981 105.7877 111.1375 110.2137 109.8201 109.7981 109.9467 105.7877 111.1373 110.2143 109.82 109.7981 109.9465 105.7875 111.1372 109.8201 110.2139 109.9466 109.7982 105.7878 111.5833 109.9772 109.6101 109.9772 109.6102 105.9241 111.5832 109.6103 109.9772 109.6103 109.9771 105.9241 111.5832 109.9772 109.6102 109.9772 109.6102 105.9242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 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 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 7 15 6 7 15 6 7 15 8 9 16 8 9 16 8 9 16 10 11 17 10 11 17 10 11 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 12 22 23 12 22 23 12 22 23 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 10 32 33 10 32 33 10 32 33 6 30 31 6 30 31 6 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 9 34 35 9 34 35 9 34 35 62.2573 -62.2606 179.9983 -55.4338 -179.9517 62.3071 179.9502 55.4324 -62.3088 -62.2586 62.2576 179.9994 55.4337 179.9499 -62.3083 -179.9503 -55.4341 62.3078 62.2608 -62.2566 -179.9978 -55.4324 -179.9498 62.309 179.9517 55.4342 -62.3069 55.4241 -66.5361 177.3028 179.6767 57.7166 -58.4445 -61.688 176.3518 60.1907 -55.4238 -177.3024 66.5366 -179.6763 58.445 -57.7159 61.6885 -60.1902 -176.3511 -55.4243 -177.3034 66.5357 -179.6752 58.4457 -57.7152 61.6885 -60.1906 -176.3515 55.4245 -66.5355 177.3037 179.6754 57.7155 -58.4454 -61.6883 176.3518 60.1909 55.424 -66.5363 177.3028 179.6759 57.7156 -58.4453 -61.6885 176.3512 60.1903 -55.4244 -177.3033 66.5357 -179.6766 58.4445 -57.7165 61.6878 -60.1911 -176.3521 -55.812 66.514 -177.4191 66.3897 -171.2843 -55.2174 -177.6171 -55.2911 60.7758 55.8126 177.42 -66.5131 177.6177 -60.775 55.292 -66.3895 55.2178 171.2848 55.8123 -66.5137 177.4194 177.6176 55.2917 -60.7753 -66.3892 171.2849 55.2179 -55.8123 66.5135 -177.4194 66.389 -171.2852 -55.2181 -177.6178 -55.292 60.7751 -55.8128 -177.4201 66.513 66.3892 -55.2181 -171.285 -177.6179 60.7748 -55.2921 55.8122 -66.5137 177.4193 177.6174 55.2915 -60.7755 -66.3894 171.2848 55.2177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 41397 LenC2= 8221 LenP2D= 27680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00466 0.00468 0.00531 0.00531 0.00556 0.01306 0.01415 0.01454 0.02245 0.02245 0.02606 0.02835 0.03365 0.03373 0.03747 0.03984 0.03986 0.04168 0.04174 0.04310 0.04778 0.04779 0.04809 0.04847 0.04937 0.04937 0.05185 0.05325 0.05487 0.05495 0.05662 0.05665 0.05691 0.06556 0.06606 0.07022 0.07700 0.07709 0.08136 0.08138 0.08138 0.08147 0.08147 0.08148 0.08149 0.08156 0.08158 0.08778 0.08781 0.09760 0.11728 0.11912 0.11915 0.12031 0.13133 0.14737 0.14754 0.17243 0.17249 0.19340 0.19384 0.19667 0.22893 0.22998 0.23033 0.26802 0.27068 0.27072 0.28289 0.28339 0.28373 0.28379 0.28620 0.28624 0.28719 0.28761 0.29880 0.31516 0.31520 0.31750 0.32775 0.32775 0.32775 0.32775 0.32781 0.32839 0.32950 0.32950 0.32961 0.32962 0.32999 0.33074 0.33074 0.33074 0.33074 0.33075 0.33200 0.33502 RFO step: Lambda=-7.55049973D-07. 1 2 0.00088317 0.00000059 0.00000468 0.00000465 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 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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.72810 2.92867 2.93149 2.93023 2.92250 2.92380 2.11034 2.92291 2.92131 2.11071 2.92337 2.92197 2.11035 2.92482 2.09207 2.09373 2.92448 2.09376 2.09207 2.92378 2.09392 2.09206 2.92441 2.09197 2.09377 2.92342 2.09229 2.09388 2.92502 2.09374 2.09225 2.09869 2.09207 2.09215 2.09848 2.09860 2.09207 1.86018 1.85953 1.86183 1.95892 1.95776 1.95725 1.95890 1.95854 1.81324 1.97630 1.87302 1.87187 1.95904 1.95816 1.81148 1.97651 1.87187 1.87473 1.95987 1.96006 1.81173 1.97523 1.87226 1.87254 1.95259 1.89933 1.90099 1.91604 1.92284 1.87002 1.95239 1.90145 1.90041 1.92182 1.91593 1.86984 1.95251 1.90057 1.90035 1.92213 1.91698 1.86924 1.95237 1.89869 1.90121 1.91657 1.92285 1.87012 1.95332 1.89884 1.90051 1.91720 1.92265 1.86921 1.95243 1.90064 1.90046 1.92236 1.91640 1.86952 1.94816 1.90601 1.91872 1.90652 1.91974 1.86261 1.94816 1.91928 1.90633 1.91879 1.90651 1.86271 1.94795 1.90578 1.91919 1.90600 1.91980 1.86308 1.12452 -1.12439 -3.14076 -0.90489 3.12939 1.11302 -3.12711 0.90717 -1.10921 -1.12545 1.12355 -3.14107 0.90434 -3.12984 -1.11127 3.12684 -0.90734 1.11123 1.12560 -1.12397 -3.14099 -0.90496 3.12866 1.11163 -3.12808 0.90554 -1.11148 0.92893 -1.19123 3.05881 -3.11467 1.04835 -0.98479 -1.05245 3.11057 1.07743 -0.93101 -3.05978 1.18963 3.11241 0.98364 -1.05014 1.04952 -1.07925 -3.11303 -0.92756 -3.05619 1.19444 3.11625 0.98762 -1.04494 1.05112 -1.07751 -3.11007 0.93177 -1.18849 3.06166 -3.11159 1.05134 -0.98170 -1.04812 3.11481 1.08177 0.92626 -1.19550 3.05604 -3.11530 1.04612 -0.98553 -1.05337 3.10805 1.07641 -0.92733 -3.05625 1.19395 3.11433 0.98541 -1.04757 1.05256 -1.07635 -3.10934 -0.94992 1.15996 -3.08520 1.16058 -3.01272 -0.97470 -3.06722 -0.95734 1.08068 0.94920 3.08366 -1.16088 3.06624 -1.08248 0.95616 -1.16246 0.97200 3.01065 0.94924 -1.16034 3.08393 3.06545 0.95587 -1.08304 -1.16315 3.01045 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2.09852 2.09864 2.09221 1.85968 1.86047 1.86106 1.95907 1.95769 1.95746 1.95915 1.95823 1.81419 1.97595 1.87270 1.87174 1.95951 1.95859 1.81233 1.97654 1.87103 1.87371 1.95950 1.96015 1.81278 1.97482 1.87218 1.87241 1.95269 1.89949 1.90095 1.91615 1.92293 1.86957 1.95226 1.90144 1.90059 1.92197 1.91610 1.86947 1.95222 1.90059 1.90055 1.92222 1.91728 1.86892 1.95197 1.89895 1.90121 1.91692 1.92296 1.86980 1.95311 1.89911 1.90049 1.91733 1.92280 1.86887 1.95252 1.90061 1.90064 1.92247 1.91646 1.86908 1.94828 1.90599 1.91897 1.90657 1.91984 1.86209 1.94816 1.91949 1.90637 1.91900 1.90653 1.86221 1.94803 1.90588 1.91933 1.90601 1.91998 1.86255 1.12638 -1.12199 -3.13862 -0.90394 3.13087 1.11424 -3.12652 0.90829 -1.10833 -1.12608 1.12374 -3.14140 0.90377 -3.12961 -1.11156 3.12647 -0.90690 1.11115 1.12322 -1.12554 3.14014 -0.90624 3.12818 1.11068 -3.12968 0.90474 -1.11276 0.92834 -1.19215 3.05836 -3.11577 1.04693 -0.98575 -1.05413 3.10857 1.07589 -0.93132 -3.06018 1.18957 3.11232 0.98345 -1.04998 1.05012 -1.07875 -3.11218 -0.92732 -3.05589 1.19500 3.11545 0.98689 -1.04541 1.05213 -1.07644 -3.10874 0.93157 -1.18905 3.06133 -3.11074 1.05183 -0.98097 -1.04897 3.11360 1.08080 0.92690 -1.19509 3.05671 -3.11522 1.04598 -0.98540 -1.05374 3.10746 1.07607 -0.92694 -3.05603 1.19461 3.11551 0.98642 -1.04613 1.05418 -1.07491 -3.10746 -0.94983 1.16018 -3.08549 1.16103 -3.01215 -0.97463 -3.06721 -0.95720 1.08032 0.94910 3.08397 -1.16103 3.06614 -1.08218 0.95601 -1.16283 0.97205 3.01023 0.94920 -1.16047 3.08436 3.06531 0.95564 -1.08271 -1.16346 3.01005 0.97170 -0.95084 1.15823 -3.08675 1.15938 -3.01474 -0.97653 -3.06808 -0.95901 1.07920 -0.94681 -3.08197 1.16322 1.16465 -0.97050 -3.00850 -3.06379 1.08424 -0.95376 0.94812 -1.16087 3.08366 3.06463 0.95564 -1.08302 -1.16428 3.00991 0.97125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000030 0.006806 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533187e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 2 3 4 5 6 7 15 8 9 16 10 11 17 12 18 19 13 20 21 12 22 23 14 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.9728 1.5498 1.5513 1.5506 1.5465 1.5472 1.1167 1.5467 1.5459 1.1169 1.547 1.5462 1.1168 1.5478 1.1071 1.108 1.5476 1.108 1.1071 1.5472 1.1081 1.1071 1.5475 1.107 1.108 1.547 1.1072 1.108 1.5479 1.108 1.1072 1.1106 1.1071 1.1071 1.1105 1.1105 1.1071 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 11 3 3 3 12 12 18 3 3 3 13 13 20 4 4 4 12 12 22 4 4 4 14 14 24 5 5 5 13 13 26 5 5 5 14 14 28 6 6 6 8 8 30 7 7 7 10 10 32 9 9 9 11 11 34 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 7 15 7 15 15 8 9 16 9 16 16 10 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 8 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 106.5803 106.5434 106.6748 112.2378 112.1716 112.1421 112.2365 112.2158 103.8911 113.2337 107.3162 107.2502 112.2447 112.1946 103.7902 113.2458 107.2504 107.4144 112.2921 112.3032 103.8046 113.1724 107.2724 107.2889 111.8753 108.8234 108.919 109.7808 110.1707 107.144 111.8638 108.9451 108.8852 110.1122 109.7746 107.1338 111.8703 108.8946 108.8821 110.1301 109.8351 107.0998 111.8627 108.7869 108.9316 109.8113 110.1712 107.1498 111.9169 108.7958 108.8911 109.8472 110.1598 107.0977 111.8658 108.8985 108.8885 110.1433 109.8015 107.1155 111.6214 109.2062 109.9345 109.2358 109.9933 106.7199 111.6212 109.9668 109.2249 109.9386 109.235 106.7252 111.6091 109.1929 109.9617 109.2055 109.9962 106.7468 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 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 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 7 15 6 7 15 6 7 15 8 9 16 8 9 16 8 9 16 10 11 17 10 11 17 10 11 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 12 22 23 12 22 23 12 22 23 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 10 32 33 10 32 33 10 32 33 6 30 31 6 30 31 6 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 9 34 35 9 34 35 9 34 64.4304 -64.4226 -179.9524 -51.8461 179.3009 63.7711 -179.1702 51.9767 -63.553 -64.4838 64.3748 -179.9698 51.8149 -179.3265 -63.6711 179.1548 -51.9867 63.6688 64.4922 -64.3987 180.0345 -51.8503 179.2588 63.692 -179.2256 51.8835 -63.6833 53.224 -68.2526 175.2568 -178.4572 60.0662 -56.4244 -60.3007 178.2227 61.732 -53.3428 -175.3122 68.1607 178.3277 56.3583 -60.1688 60.1329 -61.8365 -178.3636 -53.1454 -175.1069 68.4361 178.5478 56.5863 -59.8707 60.2245 -61.737 -178.1939 53.3863 -68.0957 175.42 -178.281 60.2371 -56.2473 -60.0528 178.4652 61.9809 53.071 -68.4972 175.0979 -178.4934 59.9384 -56.4664 -60.3535 178.0784 61.6735 -53.1323 -175.1102 68.4085 178.4378 56.4599 -60.0215 60.3074 -61.6705 -178.1519 -54.4265 66.4611 -176.769 66.4964 -172.616 -55.8461 -175.7389 -54.8514 61.9186 54.3854 176.6807 -66.5135 175.6829 -62.0218 54.7839 -66.6038 55.6915 172.4973 54.3876 -66.4827 176.6964 175.6376 54.7673 -62.0536 -66.6434 172.4863 55.6654 -54.4743 66.3585 -176.8312 66.415 -172.7522 -55.9419 -175.7946 -54.9618 61.8485 -54.246 -176.5575 66.6471 66.715 -55.5965 -172.3919 -175.5434 62.1451 -54.6503 54.3135 -66.5119 176.6506 175.5746 54.7492 -62.0883 -66.6996 172.475 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.828049 0.000000 2.727353 1.544517 0.000000 2.727315 1.544510 2.549405 0.000000 2.727344 1.544516 2.549412 2.549404 0.000000 3.128763 2.540868 1.538865 2.973149 3.914529 0.000000 3.128810 2.540875 1.538868 3.914527 2.973148 2.543307 0.000000 3.128724 2.540857 2.973137 1.538866 3.914520 2.538425 4.400908 0.000000 3.128709 2.540855 3.914519 1.538866 2.973138 4.400903 5.081728 2.543297 0.000000 3.128798 2.540872 2.973145 3.914525 1.538867 4.400907 2.538424 5.081726 4.400906 0.000000 3.128736 2.540863 3.914526 2.973146 1.538865 5.081728 4.400907 4.400902 2.538423 2.543305 0.000000 3.717657 2.963772 2.535106 2.535113 4.399178 1.534721 3.905176 1.534722 3.905173 5.302893 5.302894 0.000000 3.717728 2.963779 2.535109 4.399170 2.535110 3.905175 1.534721 5.302887 5.302888 1.534722 3.905176 5.070181 0.000000 3.717635 2.963770 4.399179 2.535112 2.535107 5.302897 5.302896 3.905172 1.534722 3.905174 1.534721 5.070191 5.070183 0.000000 3.715561 2.157810 1.120467 2.775706 2.775727 2.166595 2.166598 3.333981 4.189176 3.334000 4.189192 2.773373 2.773381 4.529639 0.000000 3.715537 2.157810 2.775721 1.120467 2.775716 3.334009 4.189184 2.166607 2.166606 4.189179 3.334003 2.773399 4.529619 2.773395 2.529664 0.000000 3.715555 2.157811 2.775730 2.775705 1.120467 4.189194 3.334005 4.189174 3.333983 2.166600 2.166599 4.529636 2.773385 2.773377 2.529689 2.529658 0.000000 2.717813 2.844708 2.185227 3.410636 4.258497 1.108352 2.777646 2.838326 4.624240 4.584462 5.278064 2.176260 4.203322 5.595102 3.094962 4.047591 4.778600 0.000000 4.121452 3.499016 2.178096 3.972714 4.720486 1.105566 2.776188 3.494719 5.450677 5.017021 6.015183 2.176075 4.202774 6.294132 2.495902 4.145179 4.861351 1.765643 0.000000 4.121492 3.499021 2.178098 4.720482 3.972715 2.776193 1.105566 5.017022 6.015180 3.494718 5.450681 4.202775 2.176074 6.294129 2.495901 4.861335 4.145178 3.101773 2.549813 0.000000 2.717880 2.844725 2.185233 4.258513 3.410636 2.777646 1.108351 4.584477 5.278082 2.838321 4.624248 4.203327 2.176259 5.595113 3.094966 4.778606 4.047588 2.550567 3.101761 1.765639 0.000000 4.121401 3.499006 3.972707 2.178096 4.720478 3.494720 5.450682 1.105566 2.776185 6.015181 5.017020 2.176077 6.294121 4.202777 4.145155 2.495914 4.861330 3.842308 4.329766 6.023993 5.684207 0.000000 2.717755 2.844688 3.410616 2.185224 4.258479 2.838318 4.624244 1.108351 2.777618 5.278060 4.584439 2.176258 5.595096 4.203297 4.047559 3.094967 4.778574 2.689710 3.842303 5.303299 4.538748 1.765643 0.000000 2.717734 2.844683 4.258473 2.185222 3.410615 4.584437 5.278057 2.777619 1.108351 4.624239 2.838315 4.203297 5.595092 2.176258 4.778571 3.094966 4.047560 4.538706 5.684167 6.258440 5.240259 3.101749 2.550517 0.000000 4.121388 3.499005 4.720481 2.178098 3.972709 5.017023 6.015185 2.776184 1.105567 5.450681 3.494720 4.202778 6.294123 2.176078 4.861335 2.495917 4.145159 5.303297 6.023995 6.879578 6.258470 2.549810 3.101743 1.765643 0.000000 2.717860 2.844717 3.410628 4.258506 2.185231 4.624245 2.838318 5.278077 4.584469 1.108351 2.777640 5.595108 2.176259 4.203321 4.047580 4.778598 3.094966 4.538733 5.303296 3.842300 2.689707 6.258464 5.240260 4.538736 5.684200 0.000000 4.121476 3.499017 3.972714 4.720479 2.178097 5.450682 3.494718 6.015178 5.017020 1.105566 2.776191 6.294127 2.176076 4.202774 4.145175 4.861330 2.495903 5.684191 6.023994 4.329764 3.842302 6.879574 6.258444 5.303294 6.023992 1.765640 0.000000 4.121424 3.499012 4.720487 3.972714 2.178097 6.015185 5.017023 5.450677 3.494719 2.776187 1.105566 6.294132 4.202776 2.176077 4.861354 4.145176 2.495909 6.258451 6.879581 6.023995 5.303298 6.023994 5.684169 3.842300 4.329768 3.101754 2.549812 0.000000 2.717774 2.844696 4.258485 3.410628 2.185225 5.278056 4.584454 4.624233 2.838319 2.777641 1.108351 5.595093 4.203317 2.176259 4.778590 4.047581 3.094963 5.240239 6.258442 5.684183 4.538728 5.303291 4.538702 2.689702 3.842302 2.550557 3.101770 1.765643 0.000000 4.542515 3.400780 2.835770 2.835776 4.622808 2.177251 4.247019 2.177251 4.247028 5.595398 5.595408 1.106612 5.266137 5.266161 2.614611 2.614637 4.479044 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3.993564 4.741838 1.107955 2.793279 3.518999 5.495142 5.046597 6.059185 2.192193 4.224321 6.337917 2.487175 4.122679 4.826100 1.782220 0.000000 4.237962 3.516844 2.175904 4.744330 3.992949 2.793373 1.107969 5.047765 6.059153 3.518195 5.495229 4.225687 2.191294 6.338721 2.487901 4.829655 4.123345 3.130842 2.545238 0.000000 2.801788 2.871439 2.174466 4.291455 3.420920 2.822071 1.107078 4.645502 5.343144 2.859113 4.678999 4.259895 2.186292 5.658705 3.077484 4.761044 4.024950 2.606348 3.133309 1.782117 0.000000 4.240478 3.517710 3.993438 2.174900 4.742515 3.518815 5.496804 1.108057 2.793782 6.060799 5.047605 2.191263 6.339495 4.224104 4.123965 2.486170 4.825705 3.873193 4.357270 6.046485 5.743973 0.000000 2.806045 2.874835 3.424209 2.174010 4.293365 2.860500 4.683492 1.107073 2.819045 5.350345 4.647394 2.186739 5.664023 4.258264 4.028193 3.077250 4.761316 2.715280 3.874517 5.344327 4.609622 1.781794 0.000000 2.797671 2.868880 4.287207 2.171990 3.418815 4.640604 5.340580 2.820260 1.107022 4.677798 2.858342 4.256612 5.656659 2.186688 4.759227 3.077345 4.022894 4.601273 5.739297 6.310734 5.311900 3.134389 2.603977 0.000000 4.236129 3.517017 4.743004 2.174577 3.993347 5.045596 6.059559 2.791482 1.107976 5.496411 3.519362 4.223901 6.339750 2.192021 4.831202 2.490135 4.123795 5.338852 6.045277 6.902608 6.313395 2.544425 3.126978 1.782262 0.000000 2.809969 2.874752 3.424675 4.293106 2.173185 4.685024 2.861047 5.349881 4.643004 1.107191 2.817354 5.664249 2.186816 4.256041 4.025778 4.761259 3.076776 4.611613 5.345613 3.874840 2.716754 6.318841 5.325864 4.602599 5.741825 0.000000 4.244396 3.517710 3.992468 4.742813 2.175049 5.495901 3.518683 6.060387 5.045791 1.108035 2.791822 6.337840 2.191460 4.223885 4.119237 4.825877 2.486132 5.743772 6.044533 4.356515 3.873976 6.901397 6.319320 5.339397 6.045333 1.781848 0.000000 4.243202 3.517306 4.741408 3.992627 2.174443 6.058664 5.045147 5.496328 3.518931 2.791663 1.107961 6.337285 4.223451 2.191936 4.825443 4.120419 2.485775 6.314918 6.900163 6.044042 5.340296 6.045101 5.745489 3.873355 4.357669 3.128042 2.543097 0.000000 2.808933 2.874912 4.292180 3.424902 2.173730 5.348181 4.643506 4.685564 2.860722 2.819269 1.107173 5.663690 4.256964 2.186956 4.761449 4.026900 3.077229 5.321142 6.317201 5.742129 4.605046 5.346786 4.613532 2.715054 3.874478 2.601526 3.130119 1.781977 0.000000 4.674395 3.412059 2.855530 2.855723 4.644788 2.181708 4.271727 2.181608 4.271234 5.621001 5.620895 1.110580 5.290287 5.289491 2.612184 2.610695 4.442959 3.096121 2.488640 4.414441 4.816467 2.487487 3.096372 4.814421 4.414321 6.113722 6.494943 6.494851 6.113655 0.000000 4.516963 4.004022 3.518871 3.519081 5.497122 2.188504 4.764357 2.188773 4.763761 6.360193 6.359884 1.107074 6.063099 6.062350 3.795500 3.794392 5.619040 2.498075 2.543448 4.910765 4.931007 2.544159 2.498191 4.928746 4.909848 6.570417 7.369643 7.369341 6.570071 1.779449 0.000000 4.517514 4.004348 3.519519 5.498860 3.519192 4.764556 2.188791 6.360545 6.358274 2.187934 4.762557 6.063588 1.107117 6.062595 3.794267 5.622233 3.796656 4.929689 4.910752 2.543597 2.497368 7.370780 6.569141 6.560792 7.370235 2.497002 2.544221 4.908985 4.926532 6.273629 6.932965 0.000000 4.676924 3.414551 2.856285 4.649481 2.857890 4.270934 2.181710 5.623816 5.624080 2.181347 4.272340 5.290892 1.110469 5.293474 2.610566 4.448856 2.615016 4.814750 4.411882 2.487389 3.095915 6.498993 6.115327 6.110201 6.501717 3.096263 2.486967 4.413226 4.815438 5.219859 6.273170 1.779454 0.000000 4.674760 3.412392 4.645686 2.853609 2.855657 5.619946 5.621776 4.268725 2.181306 4.271070 2.181751 5.287764 5.291723 1.110530 4.446673 2.609501 2.611861 6.109039 6.496085 6.498369 6.110283 4.409765 4.813126 3.096128 2.488913 4.813169 4.412186 2.487637 3.096307 5.217312 6.270887 6.274364 5.224064 0.000000 4.517350 4.004419 5.497293 3.518254 3.519047 6.358517 6.358587 4.763749 2.188662 4.763882 2.189388 6.062018 6.063193 1.107076 5.622104 3.794689 3.795493 6.564325 7.369329 7.369852 6.563792 4.910302 4.929272 2.499346 2.543219 4.926726 4.910207 2.545174 2.498192 6.272573 6.932244 6.931963 6.276325 1.779720 0.000000 0.7157685 0.7153489 0.4726134 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 41397 LenC2= 8191 LenP2D= 27536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.30D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -966.922865880991 -967.017187713523 -0.094321832533 -967.258424877977 -0.241237164453 -967.259816712983 -0.001391835006 -967.266876796751 -0.007060083768 -967.266941263105 -0.000064466353 -967.266945892327 -0.000004629223 -967.267549692463 -0.000603800136 -967.267551338968 -0.000001646505 -967.267551329364 0.000000009604 -967.267551412868 -0.000000083504 -967.267551414433 -0.000000001565 -967.267551414552 -0.000000000118 -967.267551414479 0.000000000072 -967.267551414518 -0.000000000039 -967.267551415 15 9.635143651712e+02 -4.569160417940e+03 1.488851058928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34475768e-05 4.58212286e-05 7.12041702e-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 17 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 -0.000026849 0.000022888 -0.038544692 -0.000466633 0.000250637 0.034995622 -0.008524033 0.000693042 -0.002956298 0.004159490 -0.008511927 -0.002985500 0.005394662 0.007035118 -0.002903881 -0.005094731 -0.002120881 0.001375273 -0.004463355 0.003165997 0.001286387 -0.000611335 -0.005426747 0.001337956 0.004308865 -0.003289522 0.001296982 0.000316520 0.005626766 0.001494971 0.004691753 0.002577842 0.001459845 -0.005932151 -0.008723056 -0.002021942 -0.004171854 0.009575974 -0.001929848 0.010509906 -0.001143949 -0.001929127 0.002055478 -0.000213856 -0.004486531 -0.000908159 0.001919939 -0.004475745 -0.001263046 -0.001658116 -0.004481605 0.001919737 0.001180307 0.000879421 -0.001135585 0.001360323 0.001983060 -0.001407875 -0.001040064 0.001991456 0.001600842 -0.001509480 0.000789788 0.001656499 -0.000693928 0.001989992 0.000577371 0.002096705 0.000886784 -0.002003679 0.001080377 0.000851606 -0.000633272 -0.001661500 0.001985246 0.000168623 -0.002178700 0.000721095 0.001735410 0.000331660 0.001992157 -0.000286305 0.001776114 0.001981533 -0.002120179 -0.000540847 0.000754485 0.000820928 0.001128289 0.002395448 -0.000717203 -0.000992587 -0.000148190 -0.000503220 0.001134048 -0.000148723 0.000543386 -0.001274243 0.002352297 -0.001425696 0.000171684 0.002365664 0.001235691 -0.000148306 -0.000154986 0.038544692 0.005928304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.275831535445 -967.275880073677 -0.000048538232 -967.275877827972 0.000002245705 -967.275881129760 -0.000003301788 -967.275881178079 -0.000000048320 -967.275881184801 -0.000000006722 -967.275881185051 -0.000000000250 -967.275881185074 -0.000000000023 -967.275881185 8 9.630714224699e+02 -4.533717323344e+03 1.471416732753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -100.661958 -9.956751 -9.903748 -9.903726 -9.903710 -9.887665 -9.887661 -9.887656 -9.884502 -9.884492 -9.884457 -9.884453 -9.884408 -9.884358 -9.140972 -6.965413 -6.953739 -6.953739 -0.794235 -0.725992 -0.725959 -0.707930 -0.663973 -0.663912 -0.650854 -0.593180 -0.547044 -0.541040 -0.540994 -0.490299 -0.490254 -0.479318 -0.419391 -0.419341 -0.398454 -0.398422 -0.384322 -0.378685 -0.378609 -0.374633 -0.331791 -0.331156 -0.327748 -0.327730 -0.317792 -0.300812 -0.297274 -0.297185 -0.292914 -0.292883 -0.273228 -0.273149 -0.270908 -0.270752 -0.242984 -0.242886 -0.229970 -0.229906 -0.026543 0.086286 0.086301 0.091421 0.104654 0.109659 0.109761 0.110412 0.134057 0.134116 0.140736 0.145809 0.145879 0.151589 0.167258 0.167473 0.169886 0.173046 0.173283 0.178235 0.184261 0.184289 0.196466 0.196595 0.198705 0.206804 0.206957 0.216522 0.229836 0.229945 0.238036 0.238253 0.241203 0.246683 0.266444 0.266501 0.275413 0.290752 0.290762 0.292769 0.322716 0.322778 0.346055 0.356044 0.357004 0.357224 0.364537 0.367319 0.367352 0.393874 0.394043 0.437603 0.438764 0.443551 0.443645 0.463759 0.472998 0.473105 0.491536 0.492343 0.502591 0.502693 0.521457 0.534797 0.535166 0.564082 0.564121 0.585911 0.586093 0.597887 0.642537 0.720782 0.726770 0.727203 0.773671 0.773994 0.810980 0.851921 0.912471 0.912603 0.919361 0.923809 0.923959 0.935876 0.971048 0.971268 1.009061 1.009207 1.010929 1.035604 1.086993 1.090293 1.090476 1.126146 1.126705 1.134302 1.154833 1.154981 1.165966 1.181000 1.197798 1.197986 1.203815 1.208417 1.208567 1.212095 1.212354 1.358289 1.401816 1.458595 1.458978 1.517356 1.522337 1.522763 5.981254 5.999778 6.000149 8.815199 22.427980 22.576472 22.576652 22.612397 22.622543 22.622652 22.684152 22.684369 22.694266 22.694341 22.730465 22.730586 22.754826 217.704137 137.016981 15.958761 15.957002 15.956801 15.958553 15.958022 15.958059 15.958514 15.956690 15.957785 15.957208 15.957192 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74382 1.22405 0.97424 1.01144 1.07225 0.94963 1.80198 1.80198 1.78373 0.22794 0.22795 0.22985 0.90643 0.90640 0.66956 0.99241 0.99247 0.63642 1.17470 0.81350 0.72669 0.69527 0.91452 0.91422 0.61359 0.06631 0.06681 0.04805 1.17433 0.81401 0.72177 0.55467 0.84798 0.88111 0.88707 0.02782 0.00971 0.13345 1.17433 0.81401 0.72177 0.55450 0.87610 0.85279 0.88692 0.01213 0.02526 0.13368 1.17433 0.81401 0.72179 0.55441 0.86985 0.85919 0.88698 0.01594 0.02186 0.13323 1.17428 0.81418 0.72088 0.64155 0.88858 0.85272 0.91964 0.15770 0.07112 0.20506 1.17428 0.81418 0.72089 0.64150 0.89090 0.85024 0.91958 0.15307 0.07572 0.20525 1.17428 0.81418 0.72090 0.64132 0.86183 0.87952 0.91964 0.07816 0.15060 0.20549 1.17428 0.81418 0.72090 0.64150 0.85368 0.88798 0.91966 0.09440 0.13420 0.20489 1.17428 0.81418 0.72089 0.64129 0.87012 0.87121 0.91959 0.09067 0.13803 0.20549 1.17428 0.81418 0.72091 0.64145 0.85946 0.88191 0.91960 0.11207 0.11668 0.20572 1.17430 0.81422 0.72127 0.63212 0.86932 0.88277 0.90089 0.10195 0.13228 0.19102 1.17430 0.81422 0.72127 0.63198 0.86135 0.89074 0.90106 0.08428 0.14978 0.19139 1.17430 0.81422 0.72127 0.63220 0.89752 0.85440 0.90092 0.16494 0.06919 0.19090 0.51177 0.28928 0.51173 0.28942 0.51179 0.28912 0.51081 0.26599 0.51464 0.29313 0.51464 0.29314 0.51080 0.26580 0.51460 0.29317 0.51083 0.26582 0.51079 0.26597 0.51462 0.29316 0.51081 0.26594 0.51462 0.29317 0.51465 0.29315 0.51081 0.26582 0.51413 0.29459 0.51475 0.28107 0.51473 0.28105 0.51418 0.29439 0.51416 0.29466 0.51474 0.28111 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 Cl 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 -0.152525 -0.033656 -0.051915 -0.051484 -0.051595 -0.445726 -0.445606 -0.445922 -0.445675 -0.445766 -0.446245 -0.420127 -0.420362 -0.419860 0.198955 0.198846 0.199085 0.223205 0.192232 0.192225 0.223398 0.192229 0.223354 0.223244 0.192221 0.223248 0.192217 0.192203 0.223372 0.191272 0.204180 0.204219 0.191433 0.191179 0.204144 0.00000 4.19501972e-04 1.77706168e-03 9.42560493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0011 0.0045 2.3957 2.3958 -92.1777 -92.1607 -96.6025 0.0029 -0.0062 0.0015 1.4692 1.4863 -2.9555 0.0029 -0.0062 0.0015 -0.2572 0.0230 42.0329 0.2880 0.1369 11.0793 0.0199 0.0549 11.0761 0.0027 -1625.5889 -1626.6906 -535.9139 -0.0262 -9.3895 -0.0227 -3.1278 -0.0034 -0.0622 -542.0190 -362.5580 -362.7071 3.0264 9.3846 0.0170 0 -967.2758812 8.195E-9 7.497E-5 1.0923298,1.1050127,-2.1973425,0.0021885,-0.0046066,0.0010975 C01 [X(C13H21Cl1)] 0.0004195 0.0017771 0.9425605 @ -0.000039242 0.000135541 -0.000175894 0.000010659 0.000053643 -0.000063177 0.000260546 0.000001848 0.000099964 -0.000115940 0.000228741 0.000076431 -0.000209112 -0.000207724 0.000106723 0.000059372 -0.000091702 0.000014462 0.000112982 0.000013201 0.000018768 -0.000040496 0.000008343 0.000023165 0.000073549 0.000082134 0.000012875 -0.000112204 -0.000054179 0.000000625 0.000001538 -0.000070227 0.000012884 0.000118209 0.000117125 -0.000088970 0.000039601 -0.000179628 -0.000080132 -0.000185275 0.000041684 -0.000086938 -0.000094399 -0.000014566 0.000001769 0.000085668 -0.000129188 -0.000039482 0.000042687 0.000077024 0.000014170 -0.000036080 -0.000010014 0.000032698 -0.000030903 -0.000018348 -0.000013477 -0.000053037 -0.000038294 -0.000006500 -0.000054349 -0.000013393 0.000005556 0.000053630 -0.000032556 -0.000026462 0.000048767 -0.000026273 0.000028983 0.000017425 -0.000018351 0.000023221 0.000029625 -0.000016917 -0.000025106 -0.000010247 0.000042790 -0.000002842 -0.000003543 0.000019579 -0.000007737 -0.000000917 0.000060731 -0.000017278 0.000011962 0.000059961 0.000017133 0.000000613 -0.000048586 0.000002202 0.000001866 -0.000080687 0.000026409 -0.000058186 0.000043707 0.000053880 -0.000035658 0.000013665 0.000028996 0.000045016 0.000024245 0.000007450 0.000065874 0.000026670 0.000025628 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000286975 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H21Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.59209999999996 0 1 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18410.inp" -scrdir="/scratch/" chk=000286975-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 000286975 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000403 0.000087 0.004981 0.001533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.506605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.9532931060 190 432 190 58 58 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 35 35 35 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 0 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.972823 0.000000 2.835280 1.549784 0.000000 2.835728 1.551280 2.574492 0.000000 2.837598 1.550610 2.572937 2.573733 0.000000 3.250701 2.570520 1.546519 2.996877 3.952393 0.000000 3.250548 2.570781 1.547209 3.954123 2.996305 2.583292 0.000000 3.252035 2.572068 2.997456 1.546738 3.953414 2.560096 4.454651 0.000000 3.249247 2.570608 3.952325 1.545890 2.996022 4.452344 5.141274 2.582555 0.000000 3.255690 2.572427 2.996912 3.954275 1.546979 4.454351 2.559787 5.144325 4.453242 0.000000 3.254312 2.571978 3.952595 2.997226 1.546240 5.142342 4.452551 4.454931 2.560269 2.581956 0.000000 3.850616 2.999351 2.563382 2.563030 4.444462 1.547751 3.954638 1.547198 3.953128 5.362722 5.362097 0.000000 3.852351 3.000356 2.563629 4.446886 2.563775 3.954153 1.547570 5.363583 5.361982 1.547008 3.953205 5.126015 0.000000 3.851196 2.999878 4.444914 2.562487 2.563090 5.361288 5.361622 3.953501 1.547531 3.953644 1.547853 5.124526 5.125968 0.000000 3.810297 2.116592 1.116744 2.764960 2.761394 2.160312 2.160030 3.321081 4.175536 3.317324 4.173482 2.777079 2.774916 4.519745 0.000000 3.810104 2.116614 2.762894 1.116939 2.761663 3.318796 4.175048 2.159768 2.161213 4.173857 3.318646 2.775232 4.519965 2.775692 2.482805 0.000000 3.811332 2.116107 2.761446 2.761801 1.116751 4.172419 3.319440 4.172936 3.318833 2.160133 2.159709 4.516588 2.777555 2.776345 2.479004 2.478820 0.000000 2.801891 2.871079 2.173055 3.421141 4.290266 1.107074 2.820118 2.858586 4.678137 4.645550 5.345527 2.186527 4.258452 5.658880 3.077027 4.024208 4.759018 0.000000 4.238348 3.516303 2.174950 3.993564 4.741838 1.107955 2.793279 3.518999 5.495143 5.046597 6.059185 2.192193 4.224322 6.337916 2.487175 4.122679 4.826101 1.782221 0.000000 4.237962 3.516844 2.175905 4.744330 3.992949 2.793373 1.107969 5.047765 6.059153 3.518196 5.495229 4.225687 2.191295 6.338721 2.487901 4.829655 4.123346 3.130843 2.545239 0.000000 2.801788 2.871438 2.174466 4.291455 3.420920 2.822071 1.107077 4.645502 5.343144 2.859113 4.678999 4.259896 2.186292 5.658705 3.077484 4.761044 4.024950 2.606349 3.133309 1.782116 0.000000 4.240478 3.517710 3.993438 2.174900 4.742515 3.518814 5.496804 1.108057 2.793783 6.060800 5.047606 2.191262 6.339495 4.224104 4.123965 2.486169 4.825705 3.873193 4.357269 6.046485 5.743974 0.000000 2.806045 2.874834 3.424209 2.174009 4.293364 2.860500 4.683491 1.107072 2.819045 5.350345 4.647393 2.186739 5.664023 4.258263 4.028192 3.077250 4.761316 2.715280 3.874517 5.344326 4.609621 1.781794 0.000000 2.797671 2.868879 4.287207 2.171990 3.418815 4.640604 5.340579 2.820259 1.107022 4.677799 2.858342 4.256612 5.656659 2.186688 4.759227 3.077344 4.022894 4.601272 5.739297 6.310734 5.311900 3.134389 2.603976 0.000000 4.236129 3.517017 4.743004 2.174577 3.993347 5.045596 6.059559 2.791482 1.107976 5.496411 3.519363 4.223901 6.339750 2.192022 4.831201 2.490134 4.123796 5.338852 6.045276 6.902608 6.313395 2.544425 3.126978 1.782262 0.000000 2.809968 2.874751 3.424675 4.293106 2.173185 4.685024 2.861048 5.349880 4.643003 1.107192 2.817353 5.664249 2.186817 4.256040 4.025778 4.761259 3.076776 4.611613 5.345613 3.874840 2.716754 6.318841 5.325863 4.602599 5.741825 0.000000 4.244395 3.517709 3.992468 4.742813 2.175049 5.495901 3.518683 6.060387 5.045790 1.108035 2.791821 6.337840 2.191459 4.223884 4.119237 4.825878 2.486132 5.743773 6.044533 4.356515 3.873976 6.901397 6.319319 5.339396 6.045332 1.781848 0.000000 4.243202 3.517307 4.741409 3.992627 2.174444 6.058664 5.045148 5.496329 3.518931 2.791663 1.107961 6.337286 4.223451 2.191936 4.825443 4.120420 2.485775 6.314919 6.900164 6.044043 5.340296 6.045102 5.745490 3.873355 4.357669 3.128042 2.543096 0.000000 2.808933 2.874912 4.292180 3.424902 2.173731 5.348181 4.643506 4.685564 2.860722 2.819269 1.107173 5.663691 4.256964 2.186957 4.761448 4.026901 3.077229 5.321143 6.317201 5.742129 4.605046 5.346787 4.613532 2.715055 3.874479 2.601526 3.130119 1.781978 0.000000 4.674394 3.412059 2.855529 2.855723 4.644787 2.181708 4.271727 2.181608 4.271234 5.621001 5.620895 1.110581 5.290287 5.289491 2.612184 2.610694 4.442959 3.096121 2.488640 4.414441 4.816467 2.487487 3.096372 4.814420 4.414320 6.113722 6.494943 6.494851 6.113655 0.000000 4.516963 4.004022 3.518871 3.519081 5.497121 2.188504 4.764357 2.188772 4.763761 6.360193 6.359884 1.107073 6.063099 6.062350 3.795500 3.794391 5.619040 2.498075 2.543448 4.910765 4.931007 2.544159 2.498191 4.928745 4.909847 6.570417 7.369643 7.369341 6.570071 1.779449 0.000000 4.517513 4.004348 3.519520 5.498860 3.519192 4.764556 2.188792 6.360545 6.358274 2.187934 4.762557 6.063589 1.107117 6.062595 3.794267 5.622233 3.796656 4.929690 4.910753 2.543598 2.497368 7.370780 6.569141 6.560792 7.370235 2.497003 2.544222 4.908985 4.926532 6.273629 6.932965 0.000000 4.676923 3.414551 2.856284 4.649480 2.857889 4.270934 2.181710 5.623816 5.624080 2.181347 4.272339 5.290892 1.110469 5.293473 2.610565 4.448856 2.615015 4.814751 4.411882 2.487389 3.095915 6.498992 6.115327 6.110200 6.501716 3.096264 2.486967 4.413225 4.815438 5.219859 6.273169 1.779455 0.000000 4.674759 3.412392 4.645686 2.853609 2.855658 5.619946 5.621776 4.268725 2.181305 4.271070 2.181752 5.287764 5.291723 1.110530 4.446672 2.609501 2.611862 6.109039 6.496086 6.498369 6.110283 4.409765 4.813125 3.096128 2.488913 4.813169 4.412186 2.487638 3.096308 5.217312 6.270886 6.274364 5.224064 0.000000 4.517350 4.004419 5.497293 3.518255 3.519048 6.358518 6.358588 4.763750 2.188662 4.763882 2.189388 6.062019 6.063193 1.107077 5.622104 3.794689 3.795493 6.564326 7.369330 7.369852 6.563792 4.910303 4.929272 2.499346 2.543220 4.926726 4.910207 2.545175 2.498193 6.272573 6.932244 6.931963 6.276325 1.779721 0.000000 C13H21Cl 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 0 191.59209999999996 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:35ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7157686 0.7153489 0.4726134 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= 8515 NPrTT= 41397 LenC2= 8191 LenP2D= 27536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.30D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -966.951360871392 -967.041737111271 -0.090376239879 -967.265548140976 -0.223811029706 -967.265176071118 0.000372069859 -967.275574100337 -0.010398029219 -967.275638603011 -0.000064502674 -967.275645194200 -0.000006591189 -967.275972733941 -0.000327539741 -967.275973708504 -0.000000974564 -967.275973680103 0.000000028401 -967.275973806685 -0.000000126582 -967.275973815308 -0.000000008622 -967.275973815623 -0.000000000315 -967.275973815635 -0.000000000013 -967.275973815642 -0.000000000006 -967.275973816 15 9.630710163053e+02 -4.533716918601e+03 1.471416635374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123593. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.59D+02 5.54D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 1.89D+01 8.84D-01. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 9.08D-02 4.92D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 3.39D-05 6.38D-04. 49 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.54D-09 6.25D-06. 4 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 1.15D-13 2.88D-08. 1 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 2.67D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.190 -0.015 145.122 -0.012 -0.001 123.090 213.755 -0.032 213.622 -0.052 -0.005 256.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2314.100S 2018-04-15T22:19:51.000+02:00 -100.66196 -9.95676 -9.90375 -9.90373 -9.90371 -9.88767 -9.88766 -9.88766 -9.88450 -9.88449 -9.88446 -9.88446 -9.88441 -9.88436 -9.14097 -6.96542 -6.95374 -6.95374 -0.79424 -0.72599 -0.72596 -0.70793 -0.66397 -0.66391 -0.65085 -0.59318 -0.54704 -0.54104 -0.54099 -0.49030 -0.49025 -0.47932 -0.41940 -0.41934 -0.39846 -0.39843 -0.38432 -0.37868 -0.37861 -0.37463 -0.33179 -0.33116 -0.32775 -0.32773 -0.31779 -0.30081 -0.29728 -0.29718 -0.29291 -0.29288 -0.27323 -0.27315 -0.27091 -0.27075 -0.24298 -0.24288 -0.22997 -0.22990 -0.02654 0.08629 0.08629 0.09142 0.10465 0.10966 0.10976 0.11041 0.13405 0.13410 0.14074 0.14580 0.14588 0.15159 0.16726 0.16747 0.16988 0.17305 0.17328 0.17824 0.18426 0.18429 0.19647 0.19659 0.19871 0.20680 0.20696 0.21652 0.22984 0.22994 0.23803 0.23826 0.24120 0.24668 0.26644 0.26650 0.27541 0.29075 0.29076 0.29276 0.32270 0.32277 0.34605 0.35604 0.35700 0.35722 0.36454 0.36732 0.36735 0.39387 0.39404 0.43760 0.43876 0.44355 0.44364 0.46376 0.47299 0.47310 0.49153 0.49234 0.50259 0.50269 0.52144 0.53479 0.53517 0.56407 0.56411 0.58590 0.58606 0.59788 0.64254 0.72076 0.72676 0.72720 0.77367 0.77399 0.81097 0.85192 0.91246 0.91259 0.91935 0.92380 0.92396 0.93585 0.97104 0.97127 1.00906 1.00919 1.01093 1.03560 1.08699 1.09028 1.09047 1.12614 1.12670 1.13430 1.15483 1.15498 1.16596 1.18100 1.19780 1.19798 1.20381 1.20842 1.20857 1.21209 1.21235 1.35829 1.40182 1.45859 1.45898 1.51736 1.52234 1.52276 5.98125 5.99978 6.00015 8.81520 22.42798 22.57647 22.57665 22.61239 22.62254 22.62265 22.68415 22.68437 22.69426 22.69434 22.73046 22.73058 22.75482 217.70413 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 Cl 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 -0.152454 -0.033762 -0.051865 -0.051576 -0.051787 -0.445875 -0.445695 -0.445811 -0.445607 -0.445736 -0.446139 -0.420106 -0.420271 -0.420013 0.198969 0.198908 0.199112 0.223247 0.192252 0.192238 0.223423 0.192200 0.223338 0.223254 0.192213 0.223256 0.192226 0.192207 0.223382 0.191286 0.204184 0.204201 0.191417 0.191224 0.204161 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 Cl C C C C C C C C C C C C C -0.152454 -0.033762 0.147103 0.147332 0.147326 -0.030377 -0.030034 -0.030273 -0.030140 -0.030254 -0.030550 -0.024636 -0.024653 -0.024628 0.00000 1.77124276e-03 2.80225093e-04 -9.42554211e-01 1.45189650e+02 -1.52370614e-02 1.45121882e+02 -1.17721800e-02 -7.50430395e-04 1.23090133e+02 -2.7975 -0.0006 -0.0005 0.0014 13.0893 28.2289 120.4280 126.2912 179.0366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 120.4013 126.2822 179.0336 188.1809 193.5283 199.2386 282.8326 299.9011 300.5795 349.0287 352.8824 377.5359 379.2038 403.4130 450.5330 467.8672 517.8810 523.9942 525.7531 540.8333 541.8400 778.3104 823.5614 824.9669 825.3163 826.9616 858.1061 859.4103 884.0921 885.1891 928.7506 978.6932 983.1953 983.9486 1007.0261 1008.1643 1041.0225 1042.1920 1083.4039 1107.4173 1109.3247 1114.5186 1129.4705 1133.4715 1133.8773 1154.1914 1155.9507 1164.2580 1168.2336 1222.2157 1223.0309 1252.2509 1253.7126 1260.3611 1277.7224 1278.4896 1284.0445 1319.8797 1322.1214 1328.6850 1337.6328 1338.4105 1339.7188 1340.8319 1343.0182 1344.3084 1346.6797 1348.4314 1351.2235 1451.2826 1455.9103 1457.2111 1464.5770 1464.8611 1465.7426 1468.9449 1469.3184 1475.1963 2899.9641 2900.7336 2916.5234 2959.3530 2959.5368 2960.2888 2977.6851 2979.4831 2980.2194 2982.1576 2983.1362 2984.4586 3025.2495 3025.4643 3027.1308 3035.4338 3039.6002 3039.9217 3046.6239 3047.2002 3051.6678 2.9405 3.0618 3.2822 3.1378 4.0993 3.1162 2.3679 1.8321 1.8468 3.4514 3.4727 3.2556 3.2922 3.2596 3.6771 3.9758 2.2821 2.5118 2.4655 1.7524 1.7474 2.5694 1.8263 2.1869 2.0288 1.3762 2.1965 2.2724 1.7263 1.6897 2.5423 2.4796 1.7014 1.6775 1.8071 1.8252 2.0558 2.0611 1.2091 1.6773 1.7008 1.6362 2.2337 2.2529 2.5243 1.6216 1.6026 3.7584 1.2645 1.4380 1.4398 1.3350 1.3282 1.2730 1.2236 1.2237 1.2184 1.6007 1.6169 1.4378 1.4205 1.4324 1.4861 1.4604 1.4699 1.4943 1.2893 1.5837 1.6226 1.0877 1.0857 1.0847 1.0846 1.0847 1.0837 1.0914 1.0909 1.0850 1.0801 1.0801 1.0804 1.0633 1.0633 1.0635 1.0607 1.0615 1.0614 1.0611 1.0605 1.0631 1.0962 1.0962 1.0953 1.1023 1.1019 1.1020 1.1021 1.1021 1.1013 0.0251 0.0288 0.0620 0.0655 0.0905 0.0729 0.1116 0.0971 0.0983 0.2477 0.2548 0.2734 0.2789 0.3126 0.4397 0.5128 0.3606 0.4063 0.4015 0.3020 0.3023 0.9170 0.7298 0.8769 0.8142 0.5545 0.9529 0.9888 0.7950 0.7801 1.2921 1.3993 0.9690 0.9569 1.0797 1.0930 1.3126 1.3190 0.8362 1.2119 1.2332 1.1975 1.6789 1.7053 1.9121 1.2728 1.2617 3.0016 1.0168 1.2657 1.2689 1.2334 1.2300 1.1915 1.1769 1.1784 1.1836 1.6430 1.6652 1.4955 1.4975 1.5118 1.5715 1.5470 1.5621 1.5910 1.3776 1.6967 1.7455 1.3497 1.3559 1.3571 1.3707 1.3714 1.3718 1.3875 1.3876 1.3912 5.3519 5.3544 5.4145 5.4867 5.4874 5.4911 5.5411 5.5523 5.5542 5.5601 5.5607 5.5790 5.9112 5.9118 5.9133 5.9842 5.9980 5.9998 6.0274 6.0296 6.0428 0.0791 0.1240 0.6085 0.9807 1.4092 0.9076 2.6030 0.3562 0.3213 0.4520 0.4318 0.1794 0.1896 9.4828 0.0004 3.6029 14.2553 0.2474 0.0235 1.0019 1.0130 40.8915 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