Gaussian 09 GINC-KIMIK2064 CBGUSER 000220106 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:10,11,8,9,16,15,5,4,13,6,14,7,12,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:38OOCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s3;s6;s6;s1s7;s7;s2s13;s12;s14s15;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13804.inp" -scrdir="/scratch/" chk=000220106.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 000220106 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 12 37 14 38 4 7 8 9 5 17 18 6 19 20 10 11 21 12 13 22 23 24 25 26 27 28 29 30 31 32 33 15 14 34 16 16 35 36 1.3853 0.9868 1.3799 0.9863 1.5526 1.5302 1.5434 1.5404 1.5318 1.1116 1.1056 1.5446 1.107 1.1084 1.5341 1.534 1.1211 1.4244 1.3908 1.0944 1.0935 1.0991 1.0957 1.0951 1.0953 1.0942 1.0963 1.0949 1.0947 1.0953 1.0947 1.3962 1.4104 1.0907 1.3942 1.4005 1.0867 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 4 4 4 7 7 8 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 10 10 11 3 3 12 3 3 3 22 22 23 3 3 3 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 7 7 7 14 2 2 13 12 12 16 14 14 15 1 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 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 13 13 13 14 14 14 15 15 15 16 16 16 37 38 7 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 10 11 21 11 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 7 15 15 14 34 34 13 16 16 16 35 35 15 36 36 111.344 111.7975 109.4329 109.3056 109.6826 108.1931 112.2256 107.9419 113.736 108.8727 109.005 109.4663 109.8182 105.6208 113.9112 109.6628 109.5519 108.8912 108.7529 105.7456 111.5787 111.9279 106.857 110.7793 107.7448 107.7059 121.112 122.3287 116.5592 111.325 111.4526 111.3615 107.7556 107.3135 107.4217 110.6853 111.7315 111.9671 107.1563 106.968 108.0885 111.371 111.4265 111.2298 107.5756 107.8324 107.2021 111.215 111.6229 111.3517 107.3054 107.6958 107.4365 116.7208 120.1826 123.0964 120.2748 122.0392 117.686 114.3938 122.8833 122.7229 119.5762 120.6637 119.7602 117.7705 121.7671 120.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 7 7 7 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 3 3 13 13 3 3 12 12 1 1 7 7 7 7 34 34 2 2 13 13 12 12 35 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 7 15 13 16 5 17 18 5 17 18 5 17 18 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 19 20 6 19 20 6 19 20 10 11 21 10 11 21 10 11 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 15 1 15 14 34 14 34 16 35 16 35 2 16 2 16 15 36 15 36 14 36 14 36 178.9922 -1.1535 179.8783 -0.1985 -60.7525 61.5945 176.3479 -179.0726 -56.7256 58.0278 62.7652 -174.8878 -60.1344 -59.8322 120.0391 59.1786 -120.9501 178.1636 -1.9651 176.95 -62.709 57.2322 57.8586 178.1996 -61.8592 -63.8047 56.5362 176.4774 57.0025 176.3381 -62.2505 178.8644 -61.7999 59.6114 -62.0032 57.3324 178.7438 172.9136 -64.7747 50.8644 50.8945 173.2062 -71.1547 -64.6336 57.6782 173.3173 -64.6085 60.1749 177.8558 172.6565 -62.5601 55.1209 57.8802 -177.3365 -59.6555 -177.7823 62.0922 -57.4642 56.7954 -63.3301 177.1136 -60.7831 179.0913 59.535 172.7972 -67.3936 52.6756 -61.9772 57.832 177.9012 55.6252 175.4344 -64.4965 -0.3081 179.8423 179.8135 -0.0361 -179.8967 0.0823 -0.0198 179.9591 -179.7996 0.1801 0.045 -179.9753 179.9925 0.0692 0.0127 -179.9106 -179.9767 0.0422 -0.0599 179.9591 0.0034 179.9847 -179.9765 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9212 LenP2D= 30302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00229 0.00233 0.00288 0.00309 0.00318 0.00548 0.00951 0.01467 0.01880 0.01941 0.01954 0.02033 0.02070 0.02099 0.02108 0.02133 0.02155 0.03075 0.03238 0.03298 0.03555 0.04672 0.04760 0.04784 0.04921 0.05164 0.05198 0.05421 0.05442 0.05450 0.05492 0.05496 0.05615 0.05635 0.05852 0.06565 0.08673 0.08697 0.12327 0.12499 0.14822 0.15314 0.15511 0.15948 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16021 0.16060 0.16201 0.16340 0.17004 0.17316 0.17996 0.21752 0.22263 0.22727 0.23470 0.24384 0.25163 0.25581 0.27693 0.28158 0.28338 0.28593 0.29003 0.29054 0.30262 0.31414 0.31694 0.32719 0.32876 0.32974 0.33138 0.33894 0.33960 0.34099 0.34196 0.34219 0.34245 0.34262 0.34276 0.34302 0.34323 0.34337 0.34395 0.35062 0.35118 0.35421 0.37164 0.40853 0.42694 0.44564 0.45554 0.46794 0.47253 0.49064 0.49773 0.50238 0.50804 RFO step: Lambda=-1.19320368D-08. 1 2 0.00075969 0.00000031 0.00000015 0.00000001 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 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 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 2.68201 1.86943 2.66891 1.86873 2.96937 2.92533 2.94940 2.93305 2.92242 2.08442 2.09559 2.94342 2.09629 2.09584 2.92689 2.92633 2.10065 2.70407 2.67333 2.08982 2.09149 2.08236 2.08923 2.08984 2.08719 2.09097 2.08950 2.09088 2.09073 2.08989 2.09123 2.66711 2.67000 2.06313 2.66403 2.66792 2.07570 2.07296 1.91970 1.93134 1.93531 1.89417 1.90256 1.90196 1.95355 1.87443 2.01043 1.88435 1.86435 1.91421 1.91518 1.86979 2.00723 1.91458 1.90155 1.88640 1.89043 1.85781 1.96145 1.96176 1.85429 1.93561 1.87132 1.87295 2.13571 2.11807 2.02936 1.93272 1.91557 1.93959 1.88682 1.89492 1.89295 1.90165 1.94916 1.96680 1.87700 1.87742 1.88841 1.93386 1.94421 1.93854 1.87770 1.88621 1.88081 1.93572 1.94148 1.94079 1.87671 1.88381 1.88271 2.07060 2.09147 2.12112 2.13722 2.10264 2.04333 2.03158 2.14990 2.10170 2.11107 2.08957 2.08255 2.06591 2.11907 2.09821 3.12862 -0.01542 -3.14155 -0.00137 -1.03262 1.11297 3.11887 -3.12114 -0.97555 1.03035 1.12563 -3.01196 -1.00606 -1.01664 2.13504 1.06722 -2.06429 3.13782 0.00632 -3.12393 -1.04211 1.05164 1.05000 3.13182 -1.05761 -1.06952 1.01230 3.10606 0.97604 3.04695 -1.10631 3.12342 -1.08886 1.04107 -1.07291 0.99799 3.12793 3.03033 -1.12256 0.90477 0.90073 3.03102 -1.22484 -1.14873 0.98156 3.00889 -1.13656 1.06168 3.10521 3.00119 -1.08376 0.95978 0.99501 -3.08994 -1.04640 -3.02653 1.16695 -0.92984 1.04431 -1.04540 3.14101 -0.99531 -3.08502 1.10138 3.01972 -1.17557 0.92332 -1.05129 1.03660 3.13549 0.98733 3.07523 -1.10907 0.00641 -3.13269 3.13840 -0.00070 3.13138 -0.01027 -0.00071 3.14082 -3.13838 0.00185 0.00069 3.14092 -3.14081 0.00215 0.00084 -3.13938 3.14095 0.00078 -0.00211 3.14091 0.00073 3.14092 -3.13950 0.00069 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00001 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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0.00012 0.00015 0.00015 0.00013 0.00015 0.00024 0.00022 0.00024 0.00003 -0.00015 0.00003 -0.00014 -0.00009 -0.00026 0.00022 0.00023 0.00025 0.00018 0.00020 0.00021 0.00022 0.00024 0.00025 -0.00045 -0.00046 -0.00045 -0.00034 -0.00035 -0.00034 -0.00041 -0.00042 -0.00042 0.00120 0.00127 0.00117 0.00115 0.00122 0.00112 0.00120 0.00127 0.00117 -0.00028 -0.00020 -0.00021 -0.00034 -0.00027 -0.00028 -0.00029 -0.00022 -0.00022 0.00034 0.00033 0.00036 0.00021 0.00019 0.00022 0.00028 0.00027 0.00030 -0.00009 -0.00012 -0.00009 0.00002 -0.00002 0.00002 -0.00008 -0.00011 -0.00007 0.00000 -0.00007 0.00016 0.00009 0.00009 0.00004 -0.00007 -0.00012 -0.00010 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00005 -0.00002 0.00007 0.00001 -0.00005 0.00001 -0.00010 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00004 0.00001 0.00007 -0.00002 0.00000 -0.00010 0.00004 0.00005 0.00000 -0.00004 -0.00004 -0.00001 0.00012 -0.00002 -0.00006 -0.00002 0.00000 -0.00004 0.00004 0.00008 -0.00004 -0.00001 -0.00006 -0.00003 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00018 -0.00008 0.00017 0.00018 0.00008 0.00010 0.00011 0.00008 0.00009 0.00010 0.00015 0.00017 0.00018 -0.00006 -0.00029 -0.00003 -0.00027 -0.00017 -0.00040 0.00026 0.00027 0.00028 0.00022 0.00023 0.00023 0.00029 0.00030 0.00030 -0.00052 -0.00054 -0.00053 -0.00042 -0.00044 -0.00043 -0.00051 -0.00053 -0.00052 0.00096 0.00101 0.00092 0.00090 0.00095 0.00086 0.00095 0.00100 0.00092 -0.00038 -0.00030 -0.00031 -0.00043 -0.00035 -0.00036 -0.00038 -0.00029 -0.00031 0.00022 0.00021 0.00023 0.00008 0.00007 0.00009 0.00016 0.00015 0.00017 -0.00018 -0.00020 -0.00018 -0.00006 -0.00009 -0.00007 -0.00016 -0.00018 -0.00016 -0.00002 -0.00012 0.00020 0.00010 0.00014 0.00007 -0.00008 -0.00015 -0.00013 -0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00007 0.00005 0.00007 -0.00001 0.00009 0.00000 -0.00007 0.00002 -0.00011 -0.00002 2.68199 1.86942 2.66888 1.86872 2.96939 2.92538 2.94937 2.93303 2.92242 2.08443 2.09559 2.94343 2.09629 2.09584 2.92689 2.92631 2.10064 2.70408 2.67332 2.08984 2.09149 2.08236 2.08924 2.08984 2.08719 2.09098 2.08951 2.09089 2.09074 2.08989 2.09124 2.66710 2.67001 2.06314 2.66402 2.66789 2.07570 2.07298 1.91970 1.93136 1.93535 1.89418 1.90262 1.90194 1.95355 1.87433 2.01047 1.88440 1.86434 1.91417 1.91514 1.86978 2.00735 1.91456 1.90149 1.88638 1.89043 1.85777 1.96149 1.96184 1.85425 1.93560 1.87127 1.87291 2.13577 2.11805 2.02933 1.93273 1.91555 1.93960 1.88684 1.89489 1.89296 1.90162 1.94916 1.96684 1.87700 1.87743 1.88839 1.93388 1.94423 1.93854 1.87769 1.88621 1.88078 1.93573 1.94147 1.94081 1.87669 1.88380 1.88273 2.07059 2.09146 2.12114 2.13722 2.10266 2.04330 2.03157 2.14991 2.10171 2.11106 2.08956 2.08256 2.06590 2.11903 2.09825 3.12844 -0.01551 -3.14138 -0.00119 -1.03254 1.11307 3.11898 -3.12107 -0.97546 1.03045 1.12578 -3.01179 -1.00588 -1.01669 2.13475 1.06718 -2.06456 3.13765 0.00591 -3.12367 -1.04185 1.05192 1.05023 3.13204 -1.05737 -1.06922 1.01260 3.10636 0.97552 3.04641 -1.10684 3.12300 -1.08930 1.04064 -1.07342 0.99746 3.12741 3.03129 -1.12155 0.90569 0.90162 3.03197 -1.22398 -1.14778 0.98257 3.00981 -1.13695 1.06138 3.10490 3.00075 -1.08410 0.95941 0.99462 -3.09023 -1.04672 -3.02631 1.16715 -0.92961 1.04440 -1.04533 3.14109 -0.99515 -3.08487 1.10155 3.01954 -1.17577 0.92314 -1.05136 1.03651 3.13542 0.98718 3.07505 -1.10923 0.00639 -3.13281 3.13860 -0.00060 3.13152 -0.01020 -0.00079 3.14067 -3.13851 0.00176 0.00066 3.14093 -3.14081 0.00215 0.00090 -3.13933 3.14103 0.00077 -0.00202 3.14090 0.00067 3.14094 -3.13961 0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.003162 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.605613e-08 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 12 37 14 38 4 7 8 9 5 17 18 6 19 20 10 11 21 12 13 22 23 24 25 26 27 28 29 30 31 32 33 15 14 34 16 16 35 36 1.4193 0.9893 1.4123 0.9889 1.5713 1.548 1.5608 1.5521 1.5465 1.103 1.1089 1.5576 1.1093 1.1091 1.5488 1.5485 1.1116 1.4309 1.4147 1.1059 1.1068 1.1019 1.1056 1.1059 1.1045 1.1065 1.1057 1.1064 1.1064 1.1059 1.1066 1.4114 1.4129 1.0918 1.4097 1.4118 1.0984 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 4 4 4 7 7 8 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 10 10 11 3 3 12 3 3 3 22 22 23 3 3 3 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 7 7 7 14 2 2 13 12 12 16 14 14 15 1 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 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 13 13 13 14 14 14 15 15 15 16 16 16 37 38 7 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 10 11 21 11 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 7 15 15 14 34 34 13 16 16 16 35 35 15 36 36 109.9905 110.6575 110.885 108.5279 109.0086 108.974 111.9304 107.3969 115.1893 107.9654 106.8191 109.6761 109.7318 107.1308 115.0056 109.6972 108.9507 108.0829 108.3137 106.4447 112.3828 112.4004 106.243 110.9023 107.2189 107.3119 122.3674 121.3565 116.2738 110.737 109.7542 111.1301 108.1071 108.5707 108.4581 108.9567 111.6785 112.6893 107.544 107.5685 108.1977 110.8022 111.3949 111.0701 107.5841 108.0721 107.7622 110.9086 111.2388 111.1991 107.5273 107.9345 107.8715 118.6365 119.8323 121.531 122.4536 120.4724 117.0741 116.4012 123.1803 120.4185 120.9552 119.7237 119.3211 118.3679 121.4136 120.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 7 7 7 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 11 11 11 21 21 21 5 5 5 10 10 10 21 21 21 3 3 13 13 3 3 12 12 1 1 7 7 7 7 34 34 2 2 13 13 12 12 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 7 15 13 16 5 17 18 5 17 18 5 17 18 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 19 20 6 19 20 6 19 20 10 11 21 10 11 21 10 11 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 15 1 15 14 34 14 34 16 35 16 35 2 16 2 16 15 36 15 36 14 36 14 179.2567 -0.8836 -179.9975 -0.0786 -59.1649 63.7685 178.6982 -178.8283 -55.8949 59.0348 64.4939 -172.5727 -57.643 -58.249 122.3289 61.147 -118.2751 179.784 0.3618 -178.988 -59.7087 60.2547 60.1607 179.44 -60.5966 -61.2787 58.0006 177.964 55.923 174.5771 -63.3869 178.959 -62.3869 59.6492 -61.4733 57.1809 179.2169 173.6251 -64.318 51.8394 51.6078 173.6647 -70.1779 -65.8174 56.2395 172.3969 -65.1203 60.8297 177.9155 171.9554 -62.0947 54.9912 57.0096 -177.0404 -59.9546 -173.4073 66.8611 -53.2757 59.8347 -59.8969 179.9663 -57.0271 -176.7587 63.1045 173.0171 -67.3553 52.9021 -60.2347 59.393 179.6504 56.5701 176.1977 -63.5449 0.3674 -179.4897 179.8171 -0.0401 179.415 -0.5884 -0.0406 179.9559 -179.816 0.1057 0.0395 179.9612 -179.9553 0.1234 0.048 -179.8733 179.9633 0.0448 -0.1209 179.9606 0.042 179.9615 -179.8801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:10,11,8,9,16,15,5,4,13,6,14,7,12,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:38OOCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s3;s6;s6;s1s7;s7;s2s13;s12;s14s15;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.500474 0.000000 2.838945 4.903438 0.000000 2.923339 5.860794 1.552583 0.000000 3.819834 5.632685 2.582939 1.531812 0.000000 4.567628 6.911667 3.967512 2.578832 1.544631 0.000000 2.392243 3.637545 1.530155 2.516483 3.040451 4.407396 0.000000 2.881635 5.842322 1.543378 2.525261 3.918121 5.099574 2.489593 0.000000 4.362619 4.969743 1.540438 2.528740 3.071461 4.531367 2.549019 2.493941 0.000000 4.067679 7.218783 4.484908 3.119990 2.546076 1.534138 4.640040 5.399473 5.440673 0.000000 5.434822 8.175094 4.560057 3.082608 2.551241 1.534020 5.395490 5.441253 4.943182 2.525198 0.000000 1.385345 4.116190 2.573498 3.095151 3.664753 4.705859 1.424444 3.058854 3.887555 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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AuxInfo=1/0/N:10,11,8,9,16,15,5,4,13,6,14,7,12,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:38OOCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s3;s6;s6;s1s7;s7;s2s13;s12;s14s15;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636665 0.000000 2.940502 4.980311 0.000000 3.021923 6.005295 1.571322 0.000000 3.862042 5.835070 2.632322 1.546477 0.000000 4.628435 7.172750 4.032584 2.618033 1.557592 0.000000 2.451213 3.726344 1.548020 2.568992 3.116309 4.512984 0.000000 3.043618 5.923371 1.560754 2.542364 3.964538 5.155003 2.530503 0.000000 4.471652 4.996522 1.552101 2.542987 3.134285 4.597824 2.569065 2.508693 0.000000 4.138778 7.567718 4.582950 3.189436 2.581144 1.548843 4.794367 5.484600 5.538557 0.000000 5.568455 8.406760 4.641248 3.147366 2.581163 1.548545 5.514305 5.512473 5.004538 2.551141 0.000000 1.419259 4.217542 2.610677 3.163825 3.717062 4.801779 1.430931 3.143015 3.922721 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5.745710 3.094818 2.496924 0.000000 3.578694 5.002090 2.812791 2.176150 1.109070 2.177554 2.697254 4.242797 3.434044 2.783329 3.521390 3.152053 3.230399 4.031631 3.962923 4.360103 2.574810 3.092518 1.776844 0.000000 5.438477 7.234881 4.781762 3.529091 2.151837 1.111619 5.088105 6.053424 5.154664 2.157302 2.158278 5.420001 5.641330 6.407631 6.208417 6.676072 3.818995 3.875675 2.419998 2.457138 0.000000 3.624037 5.632965 2.209349 3.518696 4.817690 6.123439 2.781405 1.105884 2.762247 6.481164 6.539959 3.454422 3.553920 4.638867 4.559063 5.076027 3.741206 3.735016 5.064521 4.961564 6.954228 0.000000 3.906848 6.854719 2.197397 2.768432 4.234384 5.280916 3.496024 1.106768 2.719975 5.737381 5.320008 4.170932 4.534733 5.800384 5.516041 6.227944 3.039278 2.480644 4.472176 4.760036 6.225917 1.791288 0.000000 2.338255 6.308101 2.211375 2.791946 4.246750 5.243996 2.789281 1.101935 3.487006 5.256315 5.665406 2.862967 4.062941 5.053147 4.142896 5.100811 2.499880 3.088972 4.842151 4.445728 6.208975 1.792606 1.792056 0.000000 5.063828 6.089820 2.178574 2.725950 3.429446 4.689206 3.514976 2.734679 1.105574 5.733972 4.741121 4.764001 3.971686 5.382514 5.988673 6.264413 3.699420 2.426890 3.024370 4.022344 5.312170 3.115003 2.478070 3.740935 0.000000 4.926688 4.703268 2.213626 3.523621 4.171666 5.670746 2.862792 2.739857 1.105896 6.547275 6.108873 4.228208 2.840004 4.155790 5.202787 5.192311 4.351100 3.712524 3.864473 4.317907 6.198223 2.530419 3.035935 3.775358 1.783930 0.000000 4.937933 4.675999 2.225183 2.844109 2.845069 4.305675 2.855932 3.502666 1.104494 5.408002 4.836338 4.228966 2.817193 4.135393 5.199009 5.179855 3.868838 3.131050 2.258249 3.035706 4.638624 3.786792 3.756092 4.383877 1.783078 1.790482 0.000000 5.127470 8.548757 5.663620 4.220518 3.539752 2.200120 5.896244 6.525612 6.560884 1.106496 2.807192 5.665362 6.821451 7.456220 6.408018 7.279435 3.828491 4.553073 4.346714 3.768716 2.481678 7.545659 6.704552 6.264301 6.681798 7.594675 6.383584 0.000000 3.592554 7.815647 4.328743 2.939489 2.906464 2.207033 4.667923 4.939145 5.460678 1.105715 2.816402 4.367494 5.823173 6.577521 5.323292 6.372983 2.249914 3.319725 3.921196 3.232075 3.094233 5.976218 5.141919 4.560261 5.587444 6.432454 5.552352 1.784985 0.000000 3.800769 6.908605 4.627432 3.488188 2.795034 2.203479 4.471327 5.615675 5.663626 1.106443 3.520152 4.102241 5.314361 5.787555 4.690468 5.519824 3.058437 4.222824 3.773364 2.539994 2.525929 6.513126 6.066452 5.340109 6.059743 6.586004 5.474846 1.791123 1.786972 0.000000 6.366952 9.316095 5.713251 4.189952 3.540138 2.201109 6.509781 6.551787 6.105776 2.811903 1.106365 6.803968 7.375632 8.356241 7.850716 8.582382 4.306010 3.924520 3.791715 4.355248 2.481481 7.599233 6.344701 6.622319 5.830888 7.210891 5.894327 2.614276 3.175801 3.828741 0.000000 5.214797 8.656912 4.395998 2.895003 2.908397 2.204954 5.427806 4.974462 4.906611 2.810008 1.105920 5.774157 6.470372 7.590705 7.000819 7.836646 2.990439 2.379676 3.296340 3.904824 3.093563 6.045725 4.660940 5.041527 4.534898 5.977442 4.985188 3.162004 2.622874 3.829295 1.784398 0.000000 6.182613 8.409588 4.722171 3.418243 2.794470 2.204989 5.718318 5.657096 4.730712 3.521392 1.106630 6.368175 6.434835 7.572026 7.511117 8.066895 3.973776 2.973344 2.584807 3.799923 2.532054 6.608094 5.368185 6.010220 4.339650 5.814610 4.461399 3.827167 3.834001 4.378991 1.789607 1.788531 0.000000 4.622646 2.554649 2.799916 3.959074 4.022518 5.547255 2.181675 3.889832 2.459500 6.254349 6.489125 3.422792 1.091762 2.142987 3.886794 3.416096 4.629498 4.661783 3.847709 3.579638 5.811028 3.741403 4.629315 4.570323 3.541235 2.256603 2.218445 7.304668 6.386961 5.933911 7.510795 6.628087 6.350116 0.000000 2.676418 4.645683 4.785793 5.186773 5.483340 6.279610 3.469526 5.159379 6.035205 5.689888 7.568778 2.176186 3.894395 3.419606 1.098414 2.172212 4.691768 6.221133 6.289322 4.693097 6.739195 5.311513 6.204777 4.651013 6.926392 6.227203 6.227204 6.567004 5.509461 4.876900 8.286382 7.483391 8.155405 4.985192 0.000000 4.628327 2.765380 5.530759 6.275936 6.251183 7.298919 3.982817 6.213418 6.269694 7.108473 8.693710 3.448684 3.451865 2.191521 2.180695 1.096965 6.187938 7.338352 6.720560 5.276284 7.485409 6.081389 7.296460 6.105860 7.339080 6.205155 6.192114 8.014047 7.216315 6.226614 9.480636 8.825566 9.041456 4.325678 2.501818 0.000000 0.989260 6.056890 3.923494 3.927547 4.631883 5.216387 3.278080 3.954143 5.444714 4.467010 6.211181 1.988189 4.404438 4.653892 2.477202 3.884532 3.090817 4.778316 5.608274 4.250231 5.976186 4.454716 4.803618 3.135053 6.053019 5.864493 5.872081 5.346695 3.905831 3.998937 6.906589 5.866788 6.922161 5.390714 2.272343 4.587041 0.000000 6.101365 0.988891 5.818612 6.790939 6.584482 7.840960 4.459475 6.708521 5.949069 8.107327 9.149667 4.699481 3.241796 1.989466 3.941881 2.545468 7.086972 7.741969 6.659554 5.671694 7.860666 6.403880 7.686771 6.989694 7.048354 5.661328 5.636684 9.050876 8.373082 7.350853 10.016018 9.417198 9.214060 3.527065 4.674259 2.409006 6.382900 0.000000 0.7213225 0.3101597 0.2962241 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= 200 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9166 LenP2D= 30024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.770105726046 -695.894682244531 -0.124576518485 -696.177059247818 -0.282377003287 -696.180807808030 -0.003748560212 -696.192302461671 -0.011494653641 -696.193162557641 -0.000860095970 -696.193197033494 -0.000034475853 -696.193202993529 -0.000005960035 -696.193101398211 0.000101595317 -696.193101634517 -0.000000236306 -696.193101515932 0.000000118585 -696.193102186151 -0.000000670219 -696.193102192336 -0.000000006185 -696.193102192547 -0.000000000210 -696.193102192686 -0.000000000139 -696.193102192668 0.000000000018 -696.193102193 16 6.932490036245e+02 -3.955776740976e+03 1.399349956049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.13670866e-01 -1.05484670e+00 1.92426271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 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 -0.014276699 -0.011732231 0.018076955 0.016787053 0.007411548 -0.018562783 -0.001365386 0.001994955 0.004463473 -0.005215369 -0.006426084 0.005230927 0.000779438 0.000489465 -0.005764718 0.000417216 -0.000917192 -0.009706168 -0.004452182 -0.000867045 0.004500390 -0.000011506 -0.003292572 0.007765392 0.000586033 -0.001085979 -0.002376224 0.000678531 -0.001538697 0.000158339 -0.001421363 0.000446351 -0.000650146 0.001760725 0.004382721 -0.003977377 0.006226135 -0.001681741 -0.003853440 -0.004288644 0.006609798 -0.000030829 0.001141662 0.000244509 -0.001068577 -0.000480036 -0.001770687 0.001257095 0.001970543 0.005717913 -0.002985365 0.000485221 0.003980827 0.000146282 -0.001614095 0.000799859 -0.001140947 0.000158297 -0.000764887 0.000660354 0.000103226 0.000609008 0.005443903 0.006877913 0.004284029 0.000342650 -0.006717373 0.006173266 0.000315647 -0.000427627 -0.000981111 0.000004484 -0.005558878 0.001754831 0.003393063 0.006260496 0.003128988 0.001395785 0.000314379 0.000119761 -0.006161698 -0.006533478 -0.004143944 -0.001705366 -0.000577997 0.000583793 0.005713823 0.006184258 -0.003586617 -0.002951533 -0.006029275 -0.004197731 -0.002047046 0.000238822 0.000178431 0.006776469 -0.000373806 0.007068885 -0.003449386 0.000159896 0.000021072 -0.000166757 -0.000111042 -0.006346920 0.003968328 0.006452272 -0.004507996 -0.002792487 0.000463459 -0.001389085 0.000513686 0.001409182 -0.000769491 -0.000736200 0.018562783 0.004888812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.200632966113 -696.200640723656 -0.000007757544 -696.200640638692 0.000000084964 -696.200640751860 -0.000000113168 -696.200640754013 -0.000000002153 -696.200640754720 -0.000000000707 -696.200640754763 -0.000000000043 -696.200640754773 -0.000000000010 -696.200640755 8 6.925323192223e+02 -3.919133393859e+03 1.381434449554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 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 -18.789559 -18.786879 -9.960595 -9.960514 -9.912699 -9.911684 -9.910352 -9.910278 -9.896873 -9.889332 -9.873134 -9.872152 -9.870462 -9.869446 -9.868704 -9.866208 -0.965110 -0.962907 -0.777129 -0.735980 -0.709643 -0.672765 -0.662741 -0.630502 -0.605861 -0.599788 -0.570665 -0.557490 -0.553857 -0.507731 -0.487832 -0.474899 -0.454594 -0.433189 -0.408167 -0.397060 -0.391669 -0.383310 -0.375769 -0.373555 -0.364722 -0.357576 -0.347728 -0.337268 -0.334993 -0.326103 -0.319228 -0.318945 -0.315892 -0.304587 -0.299649 -0.289988 -0.288954 -0.279634 -0.272561 -0.259171 -0.256351 -0.250117 -0.248825 -0.219924 -0.176472 -0.037639 -0.015069 0.026529 0.039737 0.081605 0.090707 0.097071 0.101877 0.110649 0.117892 0.126761 0.130570 0.136875 0.140833 0.146370 0.147196 0.155398 0.158762 0.163739 0.167113 0.173916 0.175427 0.183409 0.189719 0.196182 0.197960 0.207359 0.210325 0.215737 0.218531 0.225346 0.233333 0.235090 0.248331 0.263368 0.266064 0.268501 0.275835 0.285181 0.287203 0.293779 0.296542 0.302336 0.313344 0.320976 0.337566 0.342981 0.347788 0.353415 0.356544 0.364702 0.372478 0.382780 0.385369 0.391217 0.399899 0.406687 0.409635 0.421358 0.433814 0.439169 0.450704 0.461267 0.466469 0.467733 0.483254 0.485204 0.490277 0.506238 0.516742 0.535648 0.549482 0.562088 0.575896 0.586601 0.598245 0.604625 0.624389 0.660441 0.668166 0.690791 0.699590 0.719277 0.728615 0.749480 0.770396 0.792095 0.842758 0.850728 0.872040 0.899993 0.918021 0.926855 0.948091 0.964179 0.973017 0.994873 1.010200 1.017034 1.043803 1.053645 1.065716 1.081473 1.088603 1.100720 1.101687 1.111039 1.130600 1.136539 1.154682 1.172256 1.176966 1.181736 1.204015 1.224432 1.245302 1.276221 1.286088 1.307450 1.337056 1.374136 1.377290 1.434190 1.477266 1.493709 1.706636 1.793128 22.319262 22.509543 22.553460 22.583902 22.612031 22.642376 22.651680 22.662838 22.682707 22.697317 22.702762 22.713942 22.742077 22.794218 41.515599 41.547811 29.116816 29.117100 15.956117 15.956149 15.955127 15.954346 15.954837 15.960091 15.953087 15.960319 15.955875 15.957730 15.956944 15.957290 15.957291 15.956066 2.566612 2.582544 1.564516 1.376551 1.357194 1.639319 1.788661 1.391839 1.326483 1.339583 1.476663 1.712189 1.434329 1.420617 1.623463 1.389912 1.564506 1.411264 1.012219 1.010641 1.242204 1.175754 1.042532 1.288361 1.049657 1.198751 1.272158 1.249050 1.492264 1.392871 1.202395 1.585125 1.231989 1.127020 2.082361 1.172284 1.221491 1.323160 1.398868 1.486463 1.581337 1.408137 1.335333 1.228094 1.864211 1.419010 1.783677 1.498797 1.454689 1.598289 1.135269 1.143081 1.400765 1.262176 1.062270 1.273360 1.179961 1.335380 1.356305 1.317173 1.069800 1.169909 1.068597 1.094457 1.317424 1.482889 1.594231 1.482547 1.163463 1.225911 1.211911 1.098101 1.230753 1.368713 1.091489 1.180594 1.435544 1.369383 1.468231 1.431186 1.395466 1.375548 1.405993 1.375968 1.458467 1.409768 1.604086 1.498666 1.485081 1.622555 1.669860 1.313080 1.497562 1.547121 1.437223 1.725014 1.676813 1.999228 1.752603 2.012111 2.060262 1.714529 2.263123 1.989990 2.232712 1.790181 1.686063 1.984606 2.353440 2.392463 2.319807 2.040222 2.062649 1.857775 2.034523 1.910458 1.830875 2.060961 2.252174 2.074049 2.148458 2.142165 2.977525 2.100239 1.984907 2.860717 2.206930 2.568913 2.334084 2.674357 2.208332 2.592616 2.496477 2.885508 2.955424 3.045984 2.968201 2.813751 2.879144 3.166913 2.916882 3.059613 3.053779 2.740889 2.853577 2.723270 2.718524 2.720554 2.777910 2.755394 2.783097 2.830309 2.676175 2.660957 2.705067 2.557687 3.078633 2.738090 2.702394 2.663102 2.638382 2.644411 2.698060 2.707959 2.999432 2.833414 2.921162 3.026870 3.073371 2.972862 5.023457 5.114849 57.406838 57.415753 57.409445 57.407649 57.398840 57.397383 57.397246 57.397449 57.399694 57.390712 57.398860 57.385938 57.386611 57.385883 105.846869 105.843153 6.925323192223D+02 PT2596.900S 2017-11-27T11:31:10.000+01:00 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 O O 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 -0.463775 -0.435558 0.264570 -0.469454 -0.425402 -0.025363 0.345546 -0.787728 -0.814227 -0.727084 -0.737418 0.170404 -0.530734 0.285867 -0.400153 -0.414888 0.255781 0.210166 0.202816 0.219895 0.192320 0.215833 0.208439 0.270162 0.225329 0.220676 0.227571 0.210155 0.213490 0.215400 0.211671 0.222150 0.216092 0.280297 0.218890 0.226882 0.350852 0.350531 0.00000 -9.91168 -9.91035 -9.91028 -9.89687 -9.88933 -9.87313 -9.87215 -9.87046 -9.86945 -9.86870 -9.86621 -0.96511 -0.96291 -0.77713 -0.73598 -0.70964 -0.67276 -0.66274 -0.63050 -0.60586 -0.59979 -0.57066 -0.55749 -0.55386 -0.50773 -0.48783 -0.47490 -0.45459 -0.43319 -0.40817 -0.39706 -0.39167 -0.38331 -0.37577 -0.37355 -0.36472 -0.35758 -0.34773 -0.33727 -0.33499 -0.32610 -0.31923 -0.31895 -0.31589 -0.30459 -0.29965 -0.28999 -0.28895 -0.27963 -0.27256 -0.25917 -0.25635 -0.25012 -0.24883 -0.21992 -0.17647 -0.03764 -0.01507 0.02653 0.03974 0.08160 0.09071 0.09707 0.10188 0.11065 0.11789 0.12676 0.13057 0.13688 0.14083 0.14637 0.14720 0.15540 0.15876 0.16374 0.16711 0.17392 0.17543 0.18341 0.18972 0.19618 0.19796 0.20736 0.21032 0.21574 0.21853 0.22535 0.23333 0.23509 0.24833 0.26337 0.26606 0.26850 0.27584 0.28518 0.28720 0.29378 0.29654 0.30234 0.31334 0.32098 0.33757 0.34298 0.34779 0.35341 0.35654 0.36470 0.37248 0.38278 0.38537 0.39122 0.39990 0.40669 0.40963 0.42136 0.43381 0.43917 0.45070 0.46127 0.46647 0.46773 0.48325 0.48520 0.49028 0.50624 0.51674 0.53565 0.54948 0.56209 0.57590 0.58660 0.59824 0.60463 0.62439 0.66044 0.66817 0.69079 0.69959 0.71928 0.72862 0.74948 0.77040 0.79209 0.84276 0.85073 0.87204 0.89999 0.91802 0.92686 0.94809 0.96418 0.97302 0.99487 1.01020 1.01703 1.04380 1.05364 1.06572 1.08147 1.08860 1.10072 1.10169 1.11104 1.13060 1.13654 1.15468 1.17226 1.17697 1.18174 1.20401 1.22443 1.24530 1.27622 1.28609 1.30745 1.33706 1.37414 1.37729 1.43419 1.47727 1.49371 1.70664 1.79313 22.31926 22.50954 22.55346 22.58390 22.61203 22.64238 22.65168 22.66284 22.68271 22.69732 22.70276 22.71394 22.74208 22.79422 41.51560 41.54781 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 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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 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 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85943 0.94500 0.91129 1.19697 1.08750 1.16909 0.44988 0.29727 0.41330 1.13231 0.85944 0.94812 0.90109 1.08615 1.18298 1.18336 0.30733 0.41428 0.42655 1.17439 0.81390 0.72292 0.54026 0.84718 0.85027 0.86232 0.02703 -0.01283 -0.04474 1.17429 0.81413 0.71909 0.67469 0.85210 0.92143 0.88319 0.11374 0.18080 0.10604 1.17431 0.81417 0.72098 0.65096 0.88247 0.89888 0.87073 0.12082 0.16865 0.11887 1.17437 0.81416 0.72350 0.56489 0.84976 0.84826 0.89637 0.03074 0.01519 0.10872 1.17441 0.81386 0.75073 0.44144 0.86992 0.87031 0.83576 -0.02079 -0.12170 0.02737 1.17426 0.81422 0.72288 0.72260 0.91467 0.92946 0.85730 0.22811 0.23971 0.14903 1.17425 0.81421 0.72267 0.72790 0.91847 0.87588 0.91121 0.25125 0.18141 0.21536 1.17427 0.81433 0.72538 0.69269 0.91360 0.87736 0.90750 0.22666 0.16564 0.21735 1.17427 0.81434 0.72533 0.69341 0.88388 0.90194 0.91305 0.17198 0.20600 0.23646 1.17441 0.81384 0.76355 0.39194 0.82662 0.91797 0.79146 0.05879 0.00417 0.11394 1.17431 0.81396 0.74507 0.58399 0.86504 0.91861 0.85526 0.12807 0.21785 0.21334 1.17443 0.81397 0.76992 0.32565 0.83497 0.91223 0.78816 0.05287 -0.03804 0.09657 1.17432 0.81410 0.74299 0.53981 0.87355 0.90059 0.86122 0.11106 0.15660 0.20599 1.17431 0.81414 0.74220 0.54743 0.88905 0.88975 0.85841 0.19618 0.09399 0.18537 0.51345 0.23287 0.51570 0.28661 0.51637 0.28520 0.51408 0.27204 0.51776 0.28938 0.51109 0.27652 0.51144 0.28622 0.50927 0.23024 0.51151 0.26976 0.51156 0.27159 0.51323 0.26066 0.51143 0.28318 0.51156 0.27618 0.51146 0.27724 0.51144 0.28133 0.51203 0.27055 0.51156 0.27751 0.51404 0.20971 0.51375 0.27660 0.51343 0.26584 0.48500 0.16448 0.48624 0.16263 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 O O 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 -0.462024 -0.441617 0.219290 -0.439504 -0.420836 -0.025951 0.358684 -0.752254 -0.792626 -0.714783 -0.720653 0.143305 -0.515518 0.269274 -0.380225 -0.390834 0.253680 0.197684 0.198432 0.213881 0.192859 0.212387 0.202345 0.260494 0.218731 0.216845 0.226113 0.205388 0.212265 0.211295 0.207227 0.217426 0.210923 0.276254 0.209652 0.220736 0.350527 0.351128 0.00000 5.21027627e-01 -1.02169914e+00 1.53610518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3243 -2.5969 0.3904 2.9411 -92.3487 -91.5895 -99.6814 -9.8002 -1.7372 -1.9824 2.1912 2.9503 -5.1415 -9.8002 -1.7372 -1.9824 111.1611 -25.0566 -0.0261 26.3588 -36.9959 -26.8461 20.7047 -19.1230 16.3453 7.9236 -3417.9512 -1178.2260 -940.1444 -119.8607 -147.6671 -31.6804 -84.3121 -5.7768 -54.6039 -798.9155 -727.6272 -327.2815 54.6647 16.2368 -31.7536 0 -696.2006408 5.281E-9 6.732E-6 1.629068,2.193503,-3.8225711,-7.2861746,-1.2915839,-1.4738553 C01 [X(C14H22O2)] 0.5210276 -1.0216991 0.1536105 @ 0.000005274 0.000002002 -0.000005645 -0.000002615 0.000005032 0.000008883 -0.000023806 0.000013568 -0.000002486 0.000015964 0.000001116 -0.000001421 -0.000014424 -0.000007387 0.000005210 -0.000001646 0.000009065 -0.000000949 0.000017374 0.000002224 0.000009179 -0.000001244 0.000000469 -0.000008355 0.000014151 -0.000002415 0.000005393 -0.000003627 -0.000000443 -0.000007586 0.000003861 -0.000012854 -0.000004897 0.000003146 -0.000000046 0.000004392 -0.000020091 -0.000001434 0.000013971 0.000009891 0.000000864 -0.000012355 0.000006780 0.000014725 -0.000011755 -0.000009276 0.000005020 0.000014970 0.000000481 -0.000006297 -0.000002047 -0.000005632 -0.000005365 -0.000000890 0.000004797 -0.000004850 -0.000001207 -0.000001237 -0.000000538 0.000004558 -0.000000815 -0.000003891 0.000003901 0.000002818 0.000004070 0.000003434 -0.000004555 -0.000002745 -0.000002592 0.000001715 -0.000001041 0.000002533 -0.000007904 -0.000002554 0.000004048 -0.000006292 0.000003357 0.000001192 0.000003449 0.000002320 -0.000000396 0.000001902 -0.000006514 -0.000001442 0.000002811 -0.000005870 0.000000986 0.000006911 -0.000003133 -0.000000645 -0.000003220 -0.000006120 -0.000001236 -0.000000670 -0.000008592 0.000000344 -0.000002796 -0.000000946 -0.000001792 -0.000001947 0.000006441 -0.000006110 0.000001989 0.000001184 0.000000766 0.000007956 0.000005328 -0.000004398 -0.000000622 -0.000001227 -0.000000752 0.000001150 0.000007478 -0.000004804 200.14859999999993 AuxInfo=1/0/N:10,11,8,9,16,15,5,4,13,6,14,7,12,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:38OOCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s3;s6;s6;s1s7;s7;s2s13;s12;s14s15;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000220106 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:10,11,8,9,16,15,5,4,13,6,14,7,12,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:38OOCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s3;s6;s6;s1s7;s7;s2s13;s12;s14s15;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14458.inp" -scrdir="/scratch/" chk=000220106-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 000220106 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000285 0.000083 0.106793 0.027994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.588704e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.9659899919 204 472 204 61 61 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 38 38 38 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 0 200.14859999999993 AuxInfo=1/0/N:10,11,8,9,16,15,5,4,13,6,14,7,12,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:38OOCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s3;s6;s6;s1s7;s7;s2s13;s12;s14s15;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636665 0.000000 2.940502 4.980310 0.000000 3.021923 6.005295 1.571322 0.000000 3.862042 5.835069 2.632321 1.546477 0.000000 4.628435 7.172750 4.032585 2.618034 1.557593 0.000000 2.451213 3.726343 1.548021 2.568992 3.116309 4.512985 0.000000 3.043618 5.923371 1.560754 2.542363 3.964537 5.155003 2.530503 0.000000 4.471652 4.996521 1.552101 2.542987 3.134285 4.597824 2.569065 2.508692 0.000000 4.138778 7.567717 4.582950 3.189436 2.581144 1.548843 4.794367 5.484600 5.538556 0.000000 5.568456 8.406760 4.641248 3.147367 2.581163 1.548545 5.514305 5.512473 5.004538 2.551142 0.000000 1.419259 4.217542 2.610677 3.163825 3.717062 4.801779 1.430931 3.143015 3.922721 4.611806 5.925497 0.000000 3.716719 2.401153 2.583942 3.688049 3.839784 5.303530 1.414666 3.622184 2.873209 5.752601 6.385671 2.416815 0.000000 4.226957 1.412324 3.897646 4.875643 4.866977 6.193141 2.478453 4.803645 4.281372 6.438809 7.440390 2.807740 1.412902 0.000000 2.449327 3.744271 3.910114 4.485831 4.765128 5.763213 2.480291 4.448118 5.043589 5.435874 7.043973 1.411371 2.796007 2.423190 0.000000 3.748180 2.482199 4.433812 5.215624 5.275022 6.407825 2.885889 5.155866 5.206942 6.309914 7.745342 2.456620 2.449622 1.409745 1.411801 0.000000 2.288457 6.399796 2.180577 1.103027 2.181044 2.808466 2.814177 2.710289 3.485722 2.802153 3.408769 2.881391 4.124083 5.133375 4.192409 5.175710 0.000000 3.882011 6.906721 2.169605 1.108939 2.186167 2.920215 3.501676 2.720944 2.713297 3.663778 2.863966 4.173302 4.565048 5.842182 5.536064 6.264352 1.779608 0.000000 4.780940 5.836536 2.920454 2.185998 1.109309 2.174692 3.547591 4.324031 2.829524 3.516020 2.821136 4.448656 3.969741 5.080669 5.459183 5.745709 3.094818 2.496924 0.000000 3.578695 5.002090 2.812791 2.176150 1.109070 2.177554 2.697255 4.242797 3.434044 2.783329 3.521390 3.152053 3.230399 4.031632 3.962923 4.360103 2.574809 3.092518 1.776844 0.000000 5.438477 7.234881 4.781761 3.529091 2.151837 1.111618 5.088105 6.053424 5.154665 2.157302 2.158278 5.420001 5.641330 6.407631 6.208417 6.676071 3.818995 3.875676 2.419999 2.457137 0.000000 3.624038 5.632964 2.209349 3.518696 4.817690 6.123439 2.781406 1.105885 2.762247 6.481164 6.539960 3.454423 3.553919 4.638867 4.559064 5.076027 3.741207 3.735016 5.064521 4.961565 6.954229 0.000000 3.906848 6.854719 2.197397 2.768431 4.234383 5.280916 3.496024 1.106768 2.719976 5.737380 5.320007 4.170932 4.534733 5.800384 5.516041 6.227944 3.039278 2.480643 4.472175 4.760036 6.225917 1.791288 0.000000 2.338255 6.308101 2.211375 2.791945 4.246749 5.243996 2.789280 1.101935 3.487006 5.256315 5.665406 2.862967 4.062941 5.053147 4.142896 5.100811 2.499880 3.088972 4.842151 4.445728 6.208975 1.792606 1.792056 0.000000 5.063828 6.089819 2.178573 2.725951 3.429445 4.689206 3.514977 2.734678 1.105575 5.733972 4.741122 4.764001 3.971686 5.382514 5.988673 6.264413 3.699420 2.426890 3.024370 4.022344 5.312170 3.115003 2.478070 3.740934 0.000000 4.926689 4.703267 2.213627 3.523621 4.171666 5.670747 2.862792 2.739857 1.105896 6.547275 6.108874 4.228209 2.840004 4.155791 5.202788 5.192311 4.351101 3.712524 3.864473 4.317908 6.198223 2.530419 3.035936 3.775358 1.783930 0.000000 4.937933 4.675999 2.225183 2.844109 2.845068 4.305675 2.855932 3.502665 1.104494 5.408001 4.836338 4.228966 2.817193 4.135393 5.199009 5.179855 3.868838 3.131050 2.258248 3.035706 4.638624 3.786792 3.756092 4.383877 1.783078 1.790482 0.000000 5.127470 8.548757 5.663620 4.220518 3.539753 2.200120 5.896244 6.525612 6.560884 1.106496 2.807193 5.665362 6.821451 7.456220 6.408018 7.279435 3.828491 4.553074 4.346715 3.768716 2.481677 7.545660 6.704552 6.264301 6.681799 7.594676 6.383584 0.000000 3.592554 7.815646 4.328743 2.939489 2.906465 2.207034 4.667923 4.939145 5.460678 1.105715 2.816403 4.367493 5.823173 6.577521 5.323292 6.372982 2.249914 3.319726 3.921196 3.232074 3.094233 5.976218 5.141918 4.560261 5.587444 6.432454 5.552351 1.784986 0.000000 3.800770 6.908605 4.627432 3.488188 2.795034 2.203479 4.471327 5.615675 5.663626 1.106443 3.520152 4.102241 5.314362 5.787556 4.690468 5.519824 3.058437 4.222824 3.773363 2.539994 2.525928 6.513127 6.066451 5.340110 6.059743 6.586004 5.474846 1.791123 1.786971 0.000000 6.366951 9.316095 5.713251 4.189953 3.540138 2.201109 6.509781 6.551786 6.105776 2.811903 1.106365 6.803968 7.375632 8.356241 7.850716 8.582382 4.306009 3.924520 3.791715 4.355248 2.481482 7.599234 6.344701 6.622319 5.830888 7.210891 5.894326 2.614276 3.175801 3.828740 0.000000 5.214797 8.656912 4.395998 2.895004 2.908397 2.204954 5.427807 4.974462 4.906611 2.810009 1.105920 5.774157 6.470372 7.590705 7.000819 7.836646 2.990438 2.379676 3.296340 3.904823 3.093563 6.045725 4.660939 5.041527 4.534898 5.977442 4.985188 3.162004 2.622874 3.829295 1.784398 0.000000 6.182613 8.409589 4.722171 3.418243 2.794470 2.204989 5.718319 5.657095 4.730713 3.521392 1.106629 6.368175 6.434836 7.572027 7.511117 8.066895 3.973776 2.973344 2.584807 3.799924 2.532055 6.608094 5.368184 6.010220 4.339651 5.814610 4.461399 3.827167 3.834001 4.378991 1.789607 1.788531 0.000000 4.622646 2.554648 2.799916 3.959074 4.022518 5.547255 2.181675 3.889832 2.459500 6.254349 6.489126 3.422791 1.091761 2.142987 3.886793 3.416096 4.629498 4.661783 3.847708 3.579638 5.811028 3.741404 4.629316 4.570323 3.541235 2.256604 2.218445 7.304669 6.386961 5.933911 7.510795 6.628087 6.350116 0.000000 2.676418 4.645683 4.785793 5.186773 5.483339 6.279611 3.469526 5.159379 6.035205 5.689888 7.568779 2.176186 3.894395 3.419606 1.098414 2.172212 4.691768 6.221133 6.289322 4.693097 6.739194 5.311513 6.204777 4.651013 6.926392 6.227203 6.227204 6.567004 5.509461 4.876900 8.286382 7.483391 8.155405 4.985192 0.000000 4.628328 2.765380 5.530760 6.275936 6.251183 7.298920 3.982817 6.213419 6.269694 7.108473 8.693711 3.448685 3.451865 2.191521 2.180695 1.096966 6.187939 7.338353 6.720560 5.276284 7.485409 6.081390 7.296461 6.105860 7.339080 6.205156 6.192115 8.014047 7.216315 6.226615 9.480637 8.825567 9.041456 4.325678 2.501818 0.000000 0.989260 6.056891 3.923494 3.927547 4.631883 5.216388 3.278080 3.954144 5.444714 4.467010 6.211181 1.988190 4.404439 4.653892 2.477203 3.884533 3.090817 4.778316 5.608274 4.250231 5.976185 4.454717 4.803618 3.135053 6.053019 5.864494 5.872081 5.346695 3.905831 3.998938 6.906588 5.866788 6.922161 5.390714 2.272343 4.587042 0.000000 6.101366 0.988891 5.818612 6.790939 6.584481 7.840960 4.459475 6.708521 5.949068 8.107327 9.149667 4.699481 3.241796 1.989466 3.941881 2.545468 7.086972 7.741969 6.659554 5.671695 7.860666 6.403880 7.686771 6.989694 7.048354 5.661328 5.636684 9.050876 8.373081 7.350853 10.016018 9.417198 9.214060 3.527064 4.674259 2.409006 6.382901 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:10,11,8,9,16,15,5,4,13,6,14,7,12,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,11.3,12.3,13.3/rA:38OOCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s3;s6;s6;s1s7;s7;s2s13;s12;s14s15;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7213225 0.3101597 0.2962241 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= 9870 NPrTT= 49230 LenC2= 9166 LenP2D= 30024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.798230772744 -695.913688646595 -0.115457873851 -696.184042864184 -0.270354217590 -696.189613092870 -0.005570228685 -696.199669744832 -0.010056651962 -696.200519600311 -0.000849855480 -696.200562727355 -0.000043127044 -696.200568431940 -0.000005704584 -696.200565835405 0.000002596534 -696.200566121202 -0.000000285796 -696.200566219814 -0.000000098612 -696.200566564823 -0.000000345009 -696.200566569150 -0.000000004326 -696.200566569414 -0.000000000264 -696.200566569590 -0.000000000176 -696.200566569578 0.000000000012 -696.200566570 16 6.925325511289e+02 -3.919133764234e+03 1.381434656543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942992. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.38D+02 7.17D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 5.34D+01 1.63D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.54D-01 3.49D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 3.63D-05 4.61D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 4.27D-09 5.47D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 2.47D-13 4.42D-08. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 2.21D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.061 -15.613 153.283 -19.235 -11.272 138.724 287.913 -34.027 269.562 -61.898 -41.292 260.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2617.100S 2017-11-27T11:42:12.000+01:00 -18.78956 -18.78688 -9.96059 -9.96051 -9.91269 -9.91167 -9.91034 -9.91027 -9.89686 -9.88933 -9.87313 -9.87217 -9.87047 -9.86945 -9.86870 -9.86621 -0.96511 -0.96291 -0.77711 -0.73598 -0.70964 -0.67276 -0.66274 -0.63050 -0.60586 -0.59979 -0.57066 -0.55748 -0.55386 -0.50772 -0.48782 -0.47490 -0.45460 -0.43318 -0.40817 -0.39706 -0.39167 -0.38331 -0.37576 -0.37355 -0.36472 -0.35758 -0.34773 -0.33727 -0.33499 -0.32610 -0.31923 -0.31895 -0.31589 -0.30459 -0.29965 -0.28999 -0.28896 -0.27963 -0.27256 -0.25917 -0.25635 -0.25012 -0.24883 -0.21992 -0.17647 -0.03764 -0.01507 0.02653 0.03974 0.08164 0.09070 0.09707 0.10188 0.11065 0.11789 0.12676 0.13056 0.13687 0.14083 0.14638 0.14720 0.15539 0.15876 0.16374 0.16711 0.17391 0.17543 0.18341 0.18971 0.19619 0.19795 0.20736 0.21032 0.21574 0.21853 0.22536 0.23333 0.23509 0.24832 0.26337 0.26606 0.26851 0.27582 0.28516 0.28721 0.29380 0.29655 0.30234 0.31335 0.32096 0.33757 0.34298 0.34780 0.35340 0.35653 0.36472 0.37248 0.38276 0.38536 0.39124 0.39997 0.40667 0.40963 0.42137 0.43384 0.43918 0.45072 0.46127 0.46649 0.46773 0.48325 0.48521 0.49025 0.50624 0.51672 0.53559 0.54945 0.56209 0.57589 0.58660 0.59824 0.60463 0.62440 0.66042 0.66815 0.69080 0.69957 0.71927 0.72861 0.74947 0.77039 0.79208 0.84274 0.85072 0.87205 0.89999 0.91803 0.92687 0.94810 0.96417 0.97302 0.99487 1.01020 1.01704 1.04380 1.05364 1.06572 1.08147 1.08858 1.10071 1.10169 1.11102 1.13060 1.13653 1.15467 1.17224 1.17693 1.18174 1.20402 1.22444 1.24531 1.27622 1.28610 1.30744 1.33706 1.37414 1.37728 1.43418 1.47727 1.49372 1.70663 1.79312 22.31927 22.50954 22.55347 22.58391 22.61203 22.64238 22.65168 22.66284 22.68271 22.69731 22.70277 22.71394 22.74208 22.79423 41.51560 41.54781 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 O O 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 -0.462061 -0.441615 0.219232 -0.439762 -0.420858 -0.025917 0.358645 -0.752371 -0.792362 -0.714590 -0.720800 0.143617 -0.515347 0.269052 -0.380040 -0.390905 0.253694 0.197730 0.198462 0.213890 0.192876 0.212398 0.202360 0.260496 0.218660 0.216788 0.226078 0.205331 0.212211 0.211265 0.207252 0.217461 0.210951 0.276155 0.209606 0.220728 0.350544 0.351145 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 O O C C C C C C C C C C C C C C -0.111516 -0.090471 0.219232 0.011662 -0.008506 0.166959 0.358645 -0.077118 -0.130836 -0.085783 -0.085135 0.143617 -0.239191 0.269052 -0.170434 -0.170177 0.00000 5.18206882e-01 -9.84011919e-01 3.19133683e-01 1.79060572e+02 -1.56134231e+01 1.53282918e+02 -1.92348669e+01 -1.12718420e+01 1.38723864e+02 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