Gaussian 09 GINC-KIMIK2032 CBGUSER 000267430 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,11,13,12,14,10,3,5,7,8,6,4,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:38O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s2;s2;s5;s6;s7;s8;s7;s8;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10392.inp" -scrdir="/scratch/" chk=000267430.chk nprocshared=4 mem=7GB #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 000267430 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 4 3 4 7 8 5 23 24 6 6 9 10 11 13 12 14 15 25 16 26 17 27 18 28 19 29 20 30 16 31 32 21 33 22 34 21 35 22 36 37 38 1.2035 1.5671 1.5693 1.5177 1.522 1.5005 1.1097 1.1047 1.4847 1.4133 1.3902 1.3901 1.4083 1.3999 1.4028 1.4052 1.4044 1.0865 1.4031 1.0909 1.3948 1.0892 1.398 1.0914 1.3997 1.0931 1.3966 1.0896 1.3985 1.0909 1.0886 1.3999 1.0887 1.3974 1.089 1.396 1.0893 1.3985 1.0887 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 23 1 1 2 3 3 6 4 4 5 2 2 11 2 2 12 5 5 15 6 6 16 7 7 17 8 8 18 7 7 19 8 8 20 9 9 16 10 10 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 2 2 2 2 2 2 3 3 3 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 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 8 7 8 8 5 23 24 23 24 24 2 6 6 6 9 9 5 10 10 11 13 13 12 14 14 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 16 31 31 15 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 104.1401 108.8457 112.2362 113.7666 105.4274 112.1798 106.0476 110.9156 111.7484 110.0508 112.6122 105.5493 125.7816 126.9256 107.2912 111.3209 128.1847 120.4911 110.293 128.5326 121.1743 118.2912 122.6268 119.082 120.8579 120.0272 119.0719 118.2746 121.2035 120.5219 118.3499 120.4453 121.2047 120.4703 119.8111 119.7142 120.3476 120.3762 119.2742 120.27 120.7872 118.9339 120.4016 120.3351 119.2594 121.2307 119.2168 119.5525 120.4791 119.6429 119.878 120.1541 119.9115 119.9343 120.3132 119.6596 120.0264 120.4155 119.5055 120.0787 120.2434 119.7842 119.9715 119.5984 120.1227 120.2782 119.6037 120.2154 120.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 23 23 24 24 1 1 2 2 3 3 9 9 3 3 6 6 4 4 5 5 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 31 31 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 23 24 5 23 24 5 23 24 1 6 1 6 1 6 11 13 11 13 11 13 12 14 12 14 12 14 6 9 6 9 6 9 5 10 5 10 4 10 4 10 15 25 15 25 16 26 16 26 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 16 31 16 31 15 32 15 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 10 32 10 32 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 9.1961 -110.2663 132.2544 130.8734 11.411 -106.0684 -104.3424 136.1952 18.7159 171.4975 -8.9296 53.1434 -127.2837 -70.1849 109.388 57.0811 -122.8351 172.6982 -7.2181 -67.7363 112.3475 -142.7037 39.7045 104.5527 -73.0391 -19.7793 162.6289 -6.5003 174.1691 113.5275 -65.8032 -129.0117 51.6576 -175.0388 4.854 5.3946 -174.7126 0.7234 -179.1786 -179.8871 0.2108 179.2003 -0.6847 -0.076 -179.961 179.9019 -0.0239 -0.2155 179.8586 -178.9102 1.8581 1.0091 -178.2226 178.8528 -2.2472 -1.0627 177.8372 -179.0901 0.3909 -1.4756 178.0054 179.121 -0.1589 1.4863 -177.7936 -0.045 179.9942 179.8408 -0.12 0.0932 -179.9322 -179.9815 -0.007 -0.2477 179.9223 178.9848 -0.8452 0.4972 -179.8238 -178.9894 0.6896 0.3606 -179.8324 -178.5597 1.2473 -0.5166 179.832 178.771 -0.8804 0.0367 -179.9377 179.9974 0.0229 -0.4666 179.8175 179.3633 -0.3526 0.4899 -179.9591 -179.1879 0.3631 0.412 -179.8726 -179.3939 0.3215 -0.4797 179.9692 179.171 -0.3801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 13530 NPrTT= 69888 LenC2= 12245 LenP2D= 39886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.13D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00327 0.00700 0.01105 0.01426 0.01485 0.01717 0.01827 0.02015 0.02060 0.02073 0.02077 0.02080 0.02082 0.02086 0.02096 0.02107 0.02113 0.02115 0.02118 0.02119 0.02122 0.02122 0.02127 0.02132 0.02136 0.02141 0.02152 0.02156 0.02195 0.03061 0.04106 0.05378 0.05720 0.06011 0.08389 0.09356 0.10415 0.14490 0.14992 0.15838 0.15986 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16004 0.16036 0.16084 0.16443 0.19145 0.21712 0.21969 0.22000 0.22005 0.22011 0.22464 0.22675 0.23544 0.23656 0.24261 0.24424 0.25480 0.25682 0.26556 0.29578 0.30262 0.31674 0.32590 0.32883 0.33271 0.33737 0.34672 0.34714 0.34740 0.34880 0.34899 0.34929 0.34961 0.34970 0.34995 0.35055 0.35087 0.35157 0.35189 0.36128 0.38574 0.41377 0.41772 0.41880 0.41922 0.42300 0.43591 0.44605 0.45310 0.45552 0.45701 0.45873 0.46042 0.46168 0.46375 0.46573 0.46656 0.50319 0.78646 RFO step: Lambda=-1.23841552D-07. 1 2 3 0.00151233 0.00000128 0.00000000 0.00000080 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.37629 2.96808 2.98365 2.90551 2.93276 2.87510 2.09090 2.08578 2.80500 2.67806 2.66346 2.66977 2.68357 2.67802 2.68494 2.67909 2.67663 2.07100 2.66593 2.06945 2.66635 2.07204 2.66451 2.06919 2.67237 2.06703 2.67220 2.06918 2.68579 2.07143 2.06987 2.67341 2.07108 2.67351 2.07069 2.66902 2.07107 2.66880 2.07113 2.07083 2.07068 1.79894 1.92353 1.97574 1.99762 1.79983 1.96057 1.84000 1.90208 1.96712 1.91197 1.98308 1.85889 2.19461 2.21320 1.87455 1.93296 2.25905 2.09030 1.92088 2.23446 2.12777 2.07790 2.13435 2.06779 2.07240 2.14149 2.06671 2.07219 2.11173 2.09926 2.06347 2.09414 2.12555 2.11117 2.08271 2.08927 2.10939 2.08043 2.09334 2.10567 2.09553 2.08175 2.10772 2.10457 2.07083 2.11478 2.08631 2.08208 2.09778 2.09834 2.08706 2.09695 2.09012 2.09611 2.09957 2.08784 2.09577 2.10202 2.08712 2.09404 2.10021 2.08735 2.09560 2.08276 2.09984 2.10057 2.08239 2.10063 2.10013 0.30594 -1.74505 2.47845 2.44522 0.39423 -1.66545 -1.62574 2.60645 0.54677 2.89129 -0.29147 0.80242 -2.38034 -1.33246 1.76796 1.35970 -1.69533 -2.90578 0.32238 -0.86097 2.36718 -2.92891 0.29113 1.42314 -1.64001 -0.73641 2.48363 -0.22663 2.96072 1.81767 -1.27817 -2.38909 0.79826 -3.01677 0.11137 0.16656 -2.98848 0.03860 -3.09051 3.13949 0.01038 3.09238 -0.04566 0.00008 -3.13796 -3.14000 0.00895 -0.01330 3.13566 -3.05343 0.09787 0.00492 -3.12696 3.05311 -0.11182 -0.00240 3.11586 -3.09379 0.04072 -0.02724 3.10726 3.09311 -0.03551 0.02972 -3.09891 -0.00725 3.13738 3.13082 -0.00774 0.00594 -3.13300 3.14003 0.00109 -0.00318 -3.14143 3.12867 -0.00958 0.00793 -3.13831 -3.12653 0.01042 -0.00187 3.13417 -3.12031 0.01572 -0.01296 3.13643 3.11591 -0.01788 0.00422 -3.14001 -3.14040 -0.00144 -0.00116 -3.13776 3.13708 0.00048 0.00943 -3.14133 -3.12750 0.00493 0.00366 3.14026 -3.13235 0.00424 -0.00694 -3.13938 3.12681 -0.00562 0.00001 0.00003 -0.00003 0.00000 0.00009 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00011 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 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-0.00037 -0.00024 -0.00017 0.00030 0.00041 0.00011 0.00021 -0.00004 0.00000 -0.00006 -0.00002 0.00007 0.00004 0.00002 -0.00001 0.00000 0.00003 0.00012 0.00015 0.00015 0.00019 0.00008 0.00012 -0.00018 -0.00016 -0.00021 -0.00020 0.00011 0.00000 0.00000 -0.00011 -0.00003 0.00000 -0.00006 -0.00003 0.00030 -0.00005 0.00028 -0.00008 0.00007 -0.00003 0.00003 -0.00007 -0.00022 0.00014 -0.00023 0.00012 -0.00020 -0.00010 -0.00009 0.00001 0.00004 0.00014 -0.00014 0.00005 0.00025 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00007 -0.00007 0.00004 -0.00001 0.00002 -0.00004 0.00003 0.00006 -0.00002 0.00005 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00014 0.00027 -0.00013 0.00009 -0.00016 0.00005 0.00001 -0.00004 0.00004 0.00007 -0.00022 0.00015 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00016 -0.00015 -0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00008 0.00010 0.00002 0.00007 -0.00009 0.00001 0.00012 -0.00013 0.00004 -0.00008 0.00005 0.00003 -0.00003 -0.00001 0.00002 0.00005 -0.00007 0.00000 0.00006 -0.00006 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00057 -0.00055 -0.00052 -0.00070 -0.00069 -0.00066 -0.00086 -0.00085 -0.00081 0.00071 0.00069 0.00071 0.00070 0.00077 0.00075 -0.00236 -0.00198 -0.00241 -0.00204 -0.00225 -0.00188 -0.00039 -0.00003 -0.00052 -0.00015 -0.00045 -0.00009 0.00026 0.00022 0.00013 0.00009 0.00016 0.00012 -0.00056 -0.00030 -0.00055 -0.00028 0.00020 -0.00005 0.00023 -0.00002 0.00005 0.00008 0.00001 0.00004 -0.00028 -0.00027 0.00002 0.00003 -0.00011 -0.00018 -0.00047 -0.00054 0.00021 0.00025 0.00057 0.00061 -0.00011 -0.00006 -0.00046 -0.00041 -0.00003 0.00009 0.00033 0.00046 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00007 0.00011 0.00015 0.00024 0.00023 0.00019 0.00018 -0.00024 -0.00017 -0.00028 -0.00020 0.00001 -0.00001 -0.00011 -0.00013 0.00000 -0.00001 -0.00002 -0.00003 0.00030 -0.00007 0.00027 -0.00010 0.00012 -0.00009 0.00013 -0.00009 -0.00020 0.00017 -0.00027 0.00009 -0.00024 -0.00003 -0.00022 0.00000 2.37632 2.96822 2.98351 2.90555 2.93301 2.87510 2.09093 2.08574 2.80503 2.67806 2.66346 2.66980 2.68355 2.67809 2.68488 2.67913 2.67662 2.07102 2.66590 2.06948 2.66641 2.07202 2.66455 2.06922 2.67233 2.06704 2.67220 2.06920 2.68585 2.07144 2.06987 2.67340 2.07110 2.67351 2.07070 2.66906 2.07109 2.66884 2.07114 2.07084 2.07069 1.79894 1.92359 1.97571 1.99748 1.80009 1.96044 1.84009 1.90191 1.96717 1.91199 1.98304 1.85892 2.19468 2.21298 1.87471 1.93295 2.25906 2.09031 1.92088 2.23444 2.12779 2.07806 2.13420 2.06775 2.07242 2.14148 2.06668 2.07216 2.11172 2.09930 2.06345 2.09406 2.12565 2.11118 2.08278 2.08918 2.10940 2.08055 2.09321 2.10571 2.09545 2.08180 2.10775 2.10454 2.07082 2.11481 2.08636 2.08201 2.09777 2.09840 2.08700 2.09695 2.09011 2.09611 2.09959 2.08780 2.09579 2.10202 2.08714 2.09402 2.10020 2.08735 2.09561 2.08275 2.09987 2.10056 2.08236 2.10065 2.10014 0.30537 -1.74560 2.47794 2.44452 0.39354 -1.66611 -1.62660 2.60561 0.54596 2.89200 -0.29079 0.80314 -2.37965 -1.33169 1.76871 1.35734 -1.69732 -2.90819 0.32034 -0.86323 2.36530 -2.92930 0.29110 1.42262 -1.64017 -0.73686 2.48354 -0.22637 2.96094 1.81780 -1.27808 -2.38893 0.79838 -3.01733 0.11108 0.16601 -2.98876 0.03880 -3.09056 3.13972 0.01036 3.09243 -0.04559 0.00009 -3.13792 -3.14028 0.00868 -0.01328 3.13569 -3.05354 0.09769 0.00445 -3.12751 3.05332 -0.11157 -0.00183 3.11647 -3.09389 0.04065 -0.02770 3.10685 3.09308 -0.03542 0.03005 -3.09845 -0.00724 3.13740 3.13079 -0.00775 0.00593 -3.13300 3.14001 0.00108 -0.00314 -3.14136 3.12878 -0.00944 0.00816 -3.13808 -3.12634 0.01061 -0.00211 3.13400 -3.12059 0.01552 -0.01295 3.13642 3.11580 -0.01801 0.00422 -3.14002 -3.14042 -0.00147 -0.00086 -3.13783 3.13734 0.00038 0.00955 -3.14142 -3.12738 0.00484 0.00346 3.14043 -3.13263 0.00434 -0.00718 -3.13940 3.12660 -0.00563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000017 0.006587 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131287e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 4 3 4 7 8 5 23 24 6 6 9 10 11 13 12 14 15 25 16 26 17 27 18 28 19 29 20 30 16 31 32 21 33 22 34 21 35 22 36 37 38 1.2575 1.5706 1.5789 1.5375 1.5519 1.5214 1.1065 1.1037 1.4843 1.4172 1.4094 1.4128 1.4201 1.4171 1.4208 1.4177 1.4164 1.0959 1.4108 1.0951 1.411 1.0965 1.41 1.095 1.4142 1.0938 1.4141 1.095 1.4213 1.0962 1.0953 1.4147 1.096 1.4148 1.0958 1.4124 1.096 1.4123 1.096 1.0958 1.0958 -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 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 3 3 3 4 4 7 2 2 2 5 5 23 1 1 2 3 3 6 4 4 5 2 2 11 2 2 12 5 5 15 6 6 16 7 7 17 8 8 18 7 7 19 8 8 20 9 9 16 10 10 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 2 2 2 2 2 2 3 3 3 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 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 8 7 8 8 5 23 24 23 24 24 2 6 6 6 9 9 5 10 10 11 13 13 12 14 14 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 16 31 31 15 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 103.0717 110.2102 113.2018 114.4554 103.1224 112.3326 105.4241 108.9811 112.708 109.5479 113.6222 106.5063 125.7419 126.8073 107.4039 110.7507 129.434 119.7654 110.0582 128.0249 121.9124 119.0547 122.2891 118.4757 118.74 122.6982 118.4139 118.7277 120.9935 120.2785 118.228 119.9855 121.7852 120.961 119.3304 119.7063 120.859 119.2001 119.9397 120.6462 120.0651 119.2754 120.7632 120.5827 118.65 121.1682 119.537 119.2945 120.1937 120.2261 119.58 120.1463 119.7549 120.0985 120.2964 119.6245 120.0786 120.4368 119.5829 119.9795 120.3332 119.5961 120.0692 119.3333 120.3121 120.354 119.3119 120.3575 120.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 23 23 24 24 1 1 2 2 3 3 9 9 3 3 6 6 4 4 5 5 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 31 31 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 23 24 5 23 24 5 23 24 1 6 1 6 1 6 11 13 11 13 11 13 12 14 12 14 12 14 6 9 6 9 6 9 5 10 5 10 4 10 4 10 15 25 15 25 16 26 16 26 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 16 31 16 31 15 32 15 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 10 32 10 32 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 17.5291 -99.984 142.005 140.1009 22.5879 -95.4232 -93.1483 149.3387 31.3276 165.6588 -16.7002 45.9755 -136.3835 -76.3444 101.2966 77.9048 -97.1353 -166.4889 18.4709 -49.3302 135.6296 -167.8141 16.6802 81.5398 -93.9658 -42.1929 142.3014 -12.9848 169.6369 104.1448 -73.2335 -136.8848 45.7369 -172.848 6.3813 9.5434 -171.2272 2.2119 -177.073 179.8793 0.5945 177.1802 -2.6164 0.0047 -179.7919 -179.909 0.5129 -0.7618 179.6601 -174.9485 5.6077 0.282 -179.1618 174.9302 -6.4066 -0.1375 178.5257 -177.261 2.3329 -1.5608 178.0331 177.2222 -2.0347 1.7026 -177.5542 -0.4152 179.7585 179.3828 -0.4435 0.3405 -179.5078 179.9106 0.0623 -0.1821 -179.9907 179.2596 -0.549 0.4541 -179.8119 -179.1368 0.5973 -0.1071 179.5745 -178.7808 0.9008 -0.7426 179.7044 178.5284 -1.0246 0.2416 -179.9091 -179.9317 -0.0824 -0.0665 -179.7802 179.7414 0.0277 0.5401 -179.9847 -179.1927 0.2824 0.2098 179.9234 -179.4705 0.2431 -0.3977 -179.873 179.1532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,11,13,12,14,10,3,5,7,8,6,4,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:38O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s2;s2;s5;s6;s7;s8;s7;s8;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.473803 0.000000 3.640140 1.567109 0.000000 1.203494 1.569307 2.473890 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0.81397 0.74983 0.54401 0.92171 0.92717 0.79044 0.21995 0.01773 0.24348 1.17442 0.81409 0.75999 0.51606 0.93719 0.74095 0.93032 0.10943 0.23376 0.00042 1.17438 0.81412 0.75510 0.52167 0.93799 0.76381 0.92096 0.12095 0.23849 -0.01459 1.17437 0.81409 0.75307 0.53035 0.88151 0.83859 0.90517 0.13611 0.11325 0.12481 1.17438 0.81408 0.75513 0.52168 0.91984 0.92532 0.77759 0.14907 -0.01794 0.23040 1.17438 0.81407 0.75401 0.52576 0.87216 0.84438 0.90558 0.06466 0.19307 0.10557 1.17438 0.81408 0.75410 0.52333 0.91220 0.93335 0.77835 0.05962 0.07941 0.22167 1.17438 0.81412 0.75458 0.52901 0.88633 0.84604 0.89062 0.16471 0.17105 0.01407 1.17438 0.81413 0.75487 0.52909 0.90069 0.94266 0.77916 0.01178 0.13445 0.20914 0.50740 0.22499 0.51113 0.23471 0.51945 0.22539 0.51440 0.21035 0.52051 0.23298 0.51618 0.22210 0.51357 0.21211 0.52072 0.22910 0.51802 0.24794 0.51828 0.24272 0.51987 0.25059 0.51950 0.25037 0.51940 0.25052 0.51988 0.25254 0.51973 0.24916 0.51970 0.24857 1.4271 0.1872 -2.9401 3.2735 -108.2865 -122.4961 -127.0631 -0.4200 -2.1264 1.3079 10.9954 -3.2142 -7.7812 -0.4200 -2.1264 1.3079 48.5459 -42.0109 -19.8641 -24.6718 25.6017 -0.5712 10.7578 16.3052 12.5177 2.8765 -4110.7169 -2750.8591 -937.8106 26.8074 61.0054 -24.0049 48.4397 37.3104 10.9483 -1178.8590 -831.0572 -665.1470 -24.8863 -36.5180 -7.5332 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,11,13,12,14,10,3,5,7,8,6,4,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:38O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s2;s2;s5;s6;s7;s8;s7;s8;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.528555 0.000000 3.678289 1.570639 0.000000 1.257477 1.578879 2.466070 0.000000 3.586701 2.460240 1.521439 2.377933 0.000000 2.453789 2.469431 2.418881 1.484341 1.417167 0.000000 3.117233 1.537528 2.549398 2.620460 3.709732 3.729287 0.000000 3.115122 1.551949 2.606933 2.452350 3.332654 3.281891 2.566308 0.000000 4.850354 3.841104 2.650562 3.707911 1.409443 2.445021 5.045347 4.571011 0.000000 3.112049 3.848869 3.765216 2.604382 2.474081 1.412782 5.063074 4.494811 2.863844 0.000000 4.433026 2.549775 3.258592 3.921128 4.671061 4.947181 1.420082 3.035454 5.905262 6.330906 0.000000 3.309088 2.558859 3.911086 3.174802 4.639476 4.316326 2.982964 1.420810 5.924574 5.403634 3.269901 0.000000 3.103199 2.588476 3.477907 2.987716 4.350813 4.118660 1.417148 3.778060 5.645164 5.267445 2.438025 3.995924 0.000000 4.156655 2.606843 2.971760 3.347225 3.423290 3.644685 3.814837 1.417713 4.338598 4.693972 4.104525 2.438355 5.081812 0.000000 5.203501 4.829585 3.896432 4.264942 2.431426 2.793816 6.089409 5.491087 1.416411 2.454990 7.097480 6.746443 6.526113 5.229902 0.000000 4.501339 4.838953 4.334036 3.845179 2.829516 2.423129 6.102076 5.466302 2.471833 1.410751 7.282439 6.531962 6.372168 5.386662 1.421260 0.000000 5.421231 3.857147 4.492556 5.079243 5.898857 6.152802 2.463551 4.403236 7.097153 7.504678 1.410970 4.412517 2.821870 5.493072 8.292615 8.473453 0.000000 4.449100 3.867907 5.063209 4.393378 5.694911 5.382483 4.353761 2.462097 6.862733 6.329935 4.418963 1.409996 5.378984 2.819073 7.616663 7.390212 5.472894 0.000000 4.399473 3.882986 4.655584 4.398636 5.650379 5.509618 2.459926 4.944840 6.884554 6.633135 2.815247 4.973687 1.414156 6.258368 7.811389 7.706813 2.440071 6.273138 0.000000 5.114745 3.902423 4.380740 4.523148 4.759635 4.864104 4.963155 2.461769 5.554191 5.739878 5.068868 2.817520 6.231144 1.414066 6.315742 6.403902 6.377259 2.439749 7.336223 0.000000 5.413977 4.386256 5.078516 5.278467 6.320187 6.394487 2.852026 5.205722 7.532571 7.640778 2.448912 5.155498 2.453228 6.438157 8.614377 8.665768 1.414709 6.322034 1.412387 7.407137 0.000000 5.245496 4.402765 5.260258 4.959669 5.753331 5.621512 5.187447 2.852493 6.714264 6.486544 5.204955 2.449956 6.362156 2.451778 7.438299 7.343465 6.373327 1.414761 7.349197 1.412270 7.362427 0.000000 4.143648 2.195823 1.106456 3.041583 2.159985 3.041195 2.539440 3.486910 3.063373 4.314597 3.180429 4.652360 3.178868 4.012220 4.313502 4.820447 4.164973 5.895567 4.165166 5.407115 4.585532 6.217237 0.000000 4.574665 2.241340 1.103745 3.377962 2.208804 3.288730 3.128332 2.718928 2.974010 4.566793 3.403176 4.066942 4.273339 2.672961 4.323203 4.970739 4.655952 5.024251 5.327152 3.982092 5.492412 4.996780 1.771006 0.000000 5.765690 4.379001 2.949999 4.563665 2.185953 3.446083 5.463687 5.063381 1.095927 3.959682 6.113898 6.470951 6.155691 4.698000 2.184630 3.462807 7.253324 7.371076 7.291269 5.878285 7.785355 7.125622 3.202313 2.945978 0.000000 2.926682 4.356028 4.593385 2.882935 3.459610 2.177539 5.456383 4.904987 3.958698 1.095106 6.788337 5.568383 5.498529 5.236420 3.459107 2.194768 7.908408 6.436442 6.833771 6.155535 7.934249 6.709111 5.130326 5.442968 5.054585 0.000000 4.904819 2.733842 3.265793 4.259392 4.717341 5.151033 2.178155 2.750807 5.865124 6.550956 1.096478 3.077601 3.432031 3.529136 7.116612 7.412930 2.174038 4.003946 3.911665 4.360681 3.440187 4.565781 3.415179 3.065144 5.971268 7.084023 0.000000 3.040432 2.731814 4.252920 3.205759 5.033943 4.570523 2.665646 2.176150 6.403067 5.648583 3.038843 1.094968 3.375050 3.430088 7.203976 6.889516 3.954439 2.174426 4.216206 3.912372 4.469528 3.440965 4.797688 4.597379 6.999675 5.697719 3.185412 0.000000 2.503171 2.811490 3.662972 2.597010 4.155347 3.646230 2.181267 4.081097 5.409033 4.595078 3.434858 4.347564 1.093826 5.344450 6.084377 5.747288 3.915445 5.728713 2.170053 6.521137 3.437480 6.690432 3.428569 4.628736 6.065805 4.702047 4.343382 3.740270 0.000000 4.543164 2.836835 2.596702 3.523345 2.833547 3.391223 4.168043 2.188254 3.487866 4.388851 4.515885 3.439652 5.403058 1.094961 4.437223 4.824401 5.911681 3.913538 6.616055 2.164084 6.838061 3.433008 3.656034 2.133325 3.728045 5.116610 3.951901 4.347027 5.607393 0.000000 6.291941 5.863792 4.812423 5.360114 3.425466 3.889927 7.105926 6.484278 2.176832 3.441734 8.054972 7.768065 7.547346 6.095743 1.096155 2.178558 9.233802 8.583575 8.796980 7.108559 9.573084 8.300875 5.158605 5.109617 2.509391 4.360778 8.028479 8.267108 7.115192 5.214808 0.000000 5.252278 5.874898 5.428513 4.767077 3.924672 3.423453 7.122555 6.444613 3.456632 2.178473 8.337555 7.435938 7.310265 6.328516 2.180976 1.095326 9.515485 8.225249 8.631157 7.243159 9.651918 8.148187 5.893230 6.054923 4.356824 2.539033 8.484058 7.778802 6.602217 5.785363 2.498305 0.000000 6.427725 4.722317 5.250639 6.049592 6.722675 7.085773 3.452126 5.059377 7.860169 8.464482 2.174141 5.005377 3.917808 6.005145 9.118879 9.388075 1.095968 5.877876 3.435949 6.749944 2.181201 6.697190 4.942083 5.219028 7.909044 8.906285 2.498270 4.639806 5.011378 6.432763 10.023351 10.448468 0.000000 4.995261 4.730020 6.034481 5.162394 6.686248 6.266157 4.990291 3.450082 7.893678 7.158706 4.983891 2.171688 5.860394 3.914770 8.609768 8.290658 5.842620 1.095761 6.604999 3.435331 6.605113 2.180862 6.800671 6.046047 8.433051 7.142904 4.660337 2.498154 6.216767 5.009182 9.595276 9.084804 6.185261 0.000000 4.841712 4.760635 5.499695 5.011535 6.333242 6.071818 3.447948 5.883296 7.518412 7.051503 3.911168 5.866901 2.175146 7.216809 8.330254 8.128747 3.435505 7.160163 1.095965 8.305333 2.177829 8.287635 4.944977 6.260577 7.973758 7.149894 5.007563 5.031798 2.490150 7.557099 9.300019 8.979157 4.345399 7.424720 0.000000 6.023761 4.779917 4.993092 5.357768 5.223373 5.458632 5.917202 3.449533 5.776001 6.209067 5.985150 3.913456 7.208469 2.175231 6.467994 6.670173 7.295552 3.435878 8.330175 1.095993 8.376218 2.178710 6.034141 4.453563 5.990052 6.686612 5.199516 5.008259 7.478752 2.480418 7.129631 7.447357 7.607527 4.345706 9.309490 0.000000 6.415339 5.481787 6.126788 6.344434 7.371420 7.455416 3.947859 6.269448 8.549705 8.676888 3.443148 6.139352 3.447146 7.490793 9.633706 9.693904 2.183380 7.235909 2.181735 8.414698 1.095835 8.307393 5.564574 6.506457 8.762027 8.945431 4.346240 5.407265 4.341657 7.898229 10.573272 10.667231 2.517403 7.425240 2.513806 9.380480 0.000000 6.221137 5.498389 6.325507 6.006375 6.773691 6.629153 6.247996 3.948244 7.662047 7.404726 6.186205 3.443827 7.407276 3.445820 8.327320 8.216901 7.285518 2.183847 8.347715 2.181291 8.302164 1.095756 7.290513 6.003005 8.047226 7.577658 5.500386 4.347154 7.738986 4.335695 9.141541 8.961280 7.519620 2.517736 9.278761 2.514728 9.204766 0.000000 0.3747709 0.2516948 0.1844374 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= 246 246 246 246 246 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 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= 13530 NPrTT= 69888 LenC2= 12193 LenP2D= 39704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -883.540139690310 -883.651548656425 -0.111408966115 -883.756247602348 -0.104698945923 -883.043989038981 0.712258563367 -883.790641046679 -0.746652007698 -883.859227736327 -0.068586689648 -883.860807138660 -0.001579402333 -883.861087508241 -0.000280369581 -883.861113586349 -0.000026078108 -883.861451190690 -0.000337604341 -883.861451089998 0.000000100692 -883.861451947113 -0.000000857115 -883.861452180703 -0.000000233591 -883.861452246691 -0.000000065987 -883.861452249405 -0.000000002714 -883.861452249668 -0.000000000264 -883.861452249714 -0.000000000045 -883.861452249702 0.000000000012 -883.861452250 18 8.803058827485e+02 -5.378738310840e+03 1.952616421884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61472666e-01 7.36602035e-02 -1.15671284e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018652928 -0.002681377 0.079280681 0.003876105 0.007241349 -0.006335685 -0.004931651 0.000199667 -0.008019173 0.020521149 0.003781312 -0.071909791 -0.007118715 -0.002926447 0.005262725 -0.009051193 -0.002084537 -0.008670252 0.003964570 -0.003309699 0.003480007 -0.000810125 0.003648441 -0.002426844 0.004180828 0.001302164 -0.005101154 0.008186432 0.001174709 0.011878227 0.001130016 -0.003004666 -0.003383916 -0.006607044 0.004358843 0.004901382 0.004378575 0.002827448 0.010318216 0.006147897 0.000122972 -0.002220395 0.007738449 0.001602960 -0.011807111 0.005631651 0.000502859 0.012064384 -0.005734490 -0.000291328 -0.008344435 -0.008233192 -0.002159115 0.003443582 -0.002164077 0.006463257 0.007188642 0.007024383 -0.006400656 -0.002604199 -0.008577928 0.006297542 -0.000138347 -0.002666396 -0.010168758 0.000403608 -0.000057493 -0.001328665 0.002792232 0.000713631 -0.001035336 0.000305607 -0.000232309 0.000222237 -0.006222336 -0.000155910 -0.000283894 0.003132740 0.001231091 -0.003023500 -0.003748982 -0.000506526 0.001706146 -0.000304670 -0.000152331 -0.000496930 -0.001180304 0.003734890 0.001080051 -0.001904827 0.003420704 0.000428474 -0.001456887 0.004380581 0.000404782 0.001721238 -0.002942313 -0.000169151 -0.004069633 -0.004216497 -0.001303324 0.001534711 -0.001028368 0.002836854 0.003362760 0.003338687 -0.003518209 -0.001289597 -0.004451407 0.003263023 -0.000136650 -0.001308747 -0.005279498 0.000204446 0.079280681 0.011306216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.872055190651 -883.872404455115 -0.000349264464 -883.872404787185 -0.000000332070 -883.872405569933 -0.000000782748 -883.872583069849 -0.000177499915 -883.872583891976 -0.000000822127 -883.872583583581 0.000000308396 -883.872584006706 -0.000000423125 -883.872584022612 -0.000000015906 -883.872584023908 -0.000000001296 -883.872584024187 -0.000000000279 -883.872584024196 -0.000000000009 -883.872584024194 0.000000000002 -883.872584024 13 8.792415254689e+02 -5.343826397796e+03 1.935830526655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757035 -9.988348 -9.935536 -9.932174 -9.927216 -9.922811 -9.921839 -9.921449 -9.919686 -9.919635 -9.916157 -9.914950 -9.905732 -9.905372 -9.904573 -9.903957 -9.903498 -9.903306 -9.903006 -9.901175 -9.899925 -9.899383 -0.952571 -0.811768 -0.785438 -0.770904 -0.748956 -0.702173 -0.697264 -0.674159 -0.671964 -0.669017 -0.643327 -0.617015 -0.578428 -0.547598 -0.545005 -0.542092 -0.533417 -0.517184 -0.497997 -0.469131 -0.456636 -0.441052 -0.428152 -0.422936 -0.417390 -0.402360 -0.399617 -0.398966 -0.391461 -0.384219 -0.376114 -0.371528 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0.527718 0.542158 0.548693 0.551280 0.566211 0.578082 0.594947 0.598248 0.607070 0.609057 0.615116 0.624212 0.633609 0.634681 0.648038 0.656128 0.667161 0.675288 0.686877 0.695044 0.705568 0.719986 0.728991 0.740604 0.754660 0.805874 0.822016 0.851070 0.869167 0.892326 0.901107 0.903211 0.915191 0.919160 0.933727 0.936904 0.947352 0.965035 0.968232 0.974149 0.983969 0.992581 1.008059 1.028962 1.056196 1.060838 1.072623 1.091553 1.114920 1.126893 1.143933 1.160548 1.171028 1.201040 1.206408 1.211287 1.225554 1.270808 1.291779 1.330338 1.362165 1.395760 1.414043 1.460531 1.503506 1.526937 1.537846 1.746774 22.271873 22.367112 22.399133 22.506533 22.555623 22.558907 22.564336 22.567212 22.579582 22.612528 22.637687 22.660355 22.669725 22.685507 22.697363 22.699762 22.718806 22.775805 22.779904 22.791041 22.799788 41.574969 29.116385 15.953671 15.955952 15.953225 15.956190 15.954289 15.954574 15.956071 15.954614 15.951276 15.954603 15.955189 15.955197 15.954695 15.956063 15.955519 15.955864 15.955649 15.955878 15.954176 15.954238 15.954045 2.637926 1.482538 1.472022 1.492251 1.478985 1.580036 1.636539 1.605928 1.605717 1.634275 1.611911 1.595821 1.513450 1.425353 1.455203 1.467517 1.495749 1.514306 1.292362 0.972086 1.076075 1.470121 1.343016 1.391102 1.277678 1.319985 1.307001 1.242773 1.295611 1.422521 1.642167 1.220015 1.211092 1.322351 1.198848 1.523512 1.540152 1.472517 1.048475 1.348314 1.187716 1.347959 1.392274 1.369679 1.434716 1.513796 1.277215 1.264528 1.187191 1.281753 1.165059 1.372010 2.016201 1.737922 1.397909 1.390012 1.404728 1.469343 1.431258 1.761561 1.314856 1.480964 1.172466 1.602399 1.596995 1.269723 1.271038 1.260758 1.205100 1.193113 1.187222 1.184689 1.342633 1.203035 1.222710 1.245590 1.374645 1.492512 1.428738 1.428411 1.369871 1.777021 1.155478 1.093190 1.172111 1.374934 1.462444 1.253495 1.045660 1.374073 1.347937 1.209143 1.302506 1.290464 1.412430 1.531283 1.439795 1.390731 1.385985 1.546580 1.694106 1.479191 1.694248 1.457372 1.408849 1.570678 1.991042 1.718178 1.461872 1.698128 2.027240 1.698885 1.854130 1.633103 1.798482 1.565581 1.749962 1.644937 1.734144 1.943091 1.763004 1.823782 1.603508 1.821410 1.913966 1.866106 1.973009 1.827913 1.989753 1.898867 2.111564 2.051643 1.896013 2.014243 1.959434 2.280172 2.350224 2.036330 1.922502 2.110748 1.969234 2.206941 2.137764 1.964119 1.930957 2.046938 2.015917 2.232942 2.123105 2.908379 2.373676 2.428700 2.960056 2.935035 1.947987 2.043720 2.126260 1.919328 2.285727 2.083434 2.422355 2.810235 2.625534 2.675129 2.505615 2.388980 2.559294 2.638176 2.548329 2.665824 2.879273 2.846705 2.914121 2.813208 2.847275 2.890997 2.792372 2.880065 2.885010 2.966842 2.947794 2.983977 2.786422 3.017668 3.038057 3.083905 2.894456 2.827619 2.647668 2.638651 2.586542 2.676481 2.728556 2.756702 2.608961 2.615111 2.915087 2.740027 2.726231 2.940829 2.991866 2.804786 3.270668 2.909207 3.030513 2.938544 3.068452 5.252641 57.410223 57.407225 57.406259 57.409512 57.408458 57.409758 57.405057 57.404105 57.406815 57.402388 57.398449 57.397095 57.405787 57.396705 57.397595 57.392689 57.394405 57.399927 57.385536 57.385439 57.391085 105.841323 8.792415254689D+02 PT5914.800S Fri Mar 2 14:59:27 2018 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.137776 -0.032369 -0.677057 -0.077422 0.351453 0.185781 0.333280 0.425345 -0.424890 -0.398804 -0.342351 -0.370259 -0.400659 -0.402621 -0.216631 -0.232886 -0.271319 -0.249555 -0.253658 -0.250476 -0.244914 -0.250332 0.267610 0.254158 0.255160 0.275250 0.246511 0.261717 0.274311 0.250182 0.234042 0.239008 0.229540 0.230124 0.230085 0.227579 0.231113 0.231731 0.00000 -9.92281 -9.92184 -9.92145 -9.91969 -9.91963 -9.91616 -9.91495 -9.90573 -9.90537 -9.90457 -9.90396 -9.90350 -9.90331 -9.90301 -9.90117 -9.89992 -9.89938 -0.95257 -0.81177 -0.78544 -0.77090 -0.74896 -0.70217 -0.69726 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.85530 0.15701 0.11363 0.20086 1.17437 0.81401 0.74957 0.56317 0.86520 0.91709 0.83581 0.21318 0.02343 0.23847 1.17445 0.81412 0.76012 0.52795 0.93606 0.73393 0.91875 0.11290 0.23767 -0.00323 1.17441 0.81415 0.75515 0.53370 0.93527 0.75630 0.91244 0.10641 0.24292 -0.00208 1.17441 0.81413 0.75388 0.53545 0.89509 0.86375 0.84749 0.13876 0.05305 0.17079 1.17441 0.81412 0.75457 0.53460 0.85642 0.91695 0.83272 0.18438 -0.00694 0.18396 1.17441 0.81412 0.75420 0.53355 0.88127 0.87739 0.84601 0.02636 0.17951 0.15527 1.17441 0.81411 0.75367 0.53316 0.85360 0.92071 0.83114 0.12521 0.06953 0.16819 1.17442 0.81415 0.75459 0.54037 0.89716 0.86887 0.83694 0.14110 0.11735 0.10240 1.17442 0.81415 0.75498 0.54132 0.84354 0.93595 0.82297 0.09674 0.13385 0.12811 0.50792 0.22396 0.51130 0.24291 0.51524 0.23551 0.51178 0.21414 0.51599 0.23312 0.51366 0.22054 0.51560 0.22863 0.51829 0.24478 0.51531 0.25384 0.51498 0.24921 0.51637 0.25851 0.51605 0.25686 0.51616 0.25883 0.51637 0.26037 0.51599 0.25633 0.51593 0.25582 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.174558 -0.021684 -0.689556 -0.073147 0.348612 0.200229 0.391021 0.384196 -0.420442 -0.388367 -0.378881 -0.338831 -0.401414 -0.394296 -0.212729 -0.228681 -0.246788 -0.245188 -0.242095 -0.243736 -0.247346 -0.246032 0.268119 0.245787 0.249256 0.274081 0.250888 0.265800 0.255772 0.236930 0.230848 0.235804 0.225124 0.227089 0.225015 0.223267 0.227682 0.228251 0.00000 6.88555187e-01 1.90330598e-02 -1.18259901e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7501 0.0484 -3.0059 3.4786 -109.0768 -120.8118 -127.8457 0.1756 -2.0265 1.3032 10.1680 -1.5671 -8.6009 0.1756 -2.0265 1.3032 57.7311 -32.1909 -16.5705 -29.1765 22.9510 -1.8389 17.9904 0.5553 13.1952 5.3381 -4142.8284 -2734.9515 -974.4181 69.3891 37.4648 70.8510 42.6197 -31.1647 -27.8806 -1243.9743 -850.0874 -659.7364 -42.3200 -79.8695 47.4062 0 -883.872584 4.972E-9 2.731E-5 7.5596582,-1.1650717,-6.3945865,0.1305821,-1.5066759,0.9688943 C01 [X(C21H16O1)] 0.6885552 0.0190331 -1.182599 @ 0.000021972 0.000005840 0.000013976 0.000032158 0.000104984 0.000073074 0.000045651 -0.000049405 -0.000035880 -0.000097062 0.000002242 -0.000038009 0.000012849 0.000009905 -0.000015679 0.000038923 0.000028677 0.000019995 -0.000045418 -0.000108305 -0.000031129 -0.000073998 -0.000064942 -0.000030680 -0.000000793 -0.000009822 0.000007435 0.000017734 -0.000004728 -0.000004114 0.000039783 0.000014495 0.000001605 0.000058404 0.000033040 -0.000015548 -0.000008397 0.000041062 0.000012308 -0.000010060 -0.000015292 0.000001178 -0.000005771 -0.000003619 -0.000018079 -0.000009035 -0.000006572 0.000030107 -0.000020213 0.000030797 -0.000002387 -0.000008261 -0.000016016 0.000000877 0.000043198 -0.000006434 0.000023772 0.000014921 0.000007039 -0.000012269 -0.000023984 -0.000020939 -0.000015941 -0.000021875 -0.000012209 -0.000001761 -0.000013998 0.000012381 0.000016112 0.000005960 0.000003045 0.000006961 -0.000000946 0.000002427 -0.000008388 -0.000012014 -0.000002073 0.000015873 -0.000007323 0.000020022 -0.000010610 -0.000008551 -0.000007329 0.000024654 0.000026766 0.000000649 -0.000002803 0.000014839 0.000006002 0.000001307 0.000011020 -0.000002594 0.000008513 0.000006847 -0.000005317 -0.000000028 -0.000004771 0.000001527 -0.000008616 -0.000013664 0.000003524 -0.000001559 -0.000003580 0.000006008 0.000006266 0.000003324 -0.000003374 -0.000005002 -0.000000850 0.000013050 -0.000003792 -0.000003789 -0.000007745 -0.000001738 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,11,13,12,14,10,3,5,7,8,6,4,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:38O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s2;s2;s5;s6;s7;s8;s7;s8;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000267430 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,11,13,12,14,10,3,5,7,8,6,4,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:38O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s2;s2;s5;s6;s7;s8;s7;s8;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11179.inp" -scrdir="/scratch/" chk=000267430-Freq.chk nprocshared=4 mem=7GB #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 000267430 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000054 0.075165 0.027714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.751536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1644.8817986827 252 592 252 75 75 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,11,13,12,14,10,3,5,7,8,6,4,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:38O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s2;s2;s5;s6;s7;s8;s7;s8;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.528555 0.000000 3.678289 1.570639 0.000000 1.257476 1.578879 2.466070 0.000000 3.586700 2.460240 1.521438 2.377932 0.000000 2.453789 2.469431 2.418880 1.484341 1.417166 0.000000 3.117233 1.537528 2.549398 2.620460 3.709732 3.729287 0.000000 3.115123 1.551948 2.606933 2.452350 3.332654 3.281891 2.566308 0.000000 4.850354 3.841104 2.650562 3.707911 1.409443 2.445021 5.045347 4.571011 0.000000 3.112049 3.848869 3.765216 2.604382 2.474081 1.412783 5.063074 4.494812 2.863843 0.000000 4.433025 2.549774 3.258592 3.921128 4.671061 4.947180 1.420081 3.035453 5.905261 6.330906 0.000000 3.309088 2.558859 3.911087 3.174801 4.639476 4.316326 2.982964 1.420810 5.924574 5.403634 3.269901 0.000000 3.103199 2.588476 3.477907 2.987716 4.350813 4.118659 1.417148 3.778060 5.645164 5.267445 2.438026 3.995924 0.000000 4.156655 2.606842 2.971760 3.347224 3.423290 3.644684 3.814837 1.417712 4.338598 4.693972 4.104524 2.438354 5.081812 0.000000 5.203501 4.829586 3.896432 4.264942 2.431426 2.793816 6.089410 5.491088 1.416411 2.454990 7.097480 6.746443 6.526113 5.229902 0.000000 4.501339 4.838953 4.334036 3.845179 2.829516 2.423130 6.102076 5.466302 2.471832 1.410751 7.282438 6.531961 6.372167 5.386662 1.421260 0.000000 5.421231 3.857147 4.492556 5.079243 5.898857 6.152801 2.463551 4.403235 7.097153 7.504678 1.410970 4.412517 2.821870 5.493072 8.292615 8.473452 0.000000 4.449100 3.867907 5.063209 4.393378 5.694911 5.382483 4.353760 2.462097 6.862733 6.329935 4.418962 1.409995 5.378984 2.819073 7.616664 7.390212 5.472894 0.000000 4.399473 3.882987 4.655584 4.398637 5.650379 5.509618 2.459926 4.944840 6.884554 6.633135 2.815248 4.973688 1.414157 6.258369 7.811390 7.706813 2.440071 6.273138 0.000000 5.114745 3.902423 4.380740 4.523147 4.759634 4.864104 4.963155 2.461768 5.554191 5.739878 5.068867 2.817520 6.231143 1.414066 6.315742 6.403901 6.377259 2.439749 7.336223 0.000000 5.413977 4.386256 5.078516 5.278468 6.320187 6.394486 2.852026 5.205722 7.532571 7.640779 2.448913 5.155498 2.453228 6.438157 8.614378 8.665768 1.414709 6.322034 1.412387 7.407137 0.000000 5.245496 4.402765 5.260258 4.959668 5.753331 5.621512 5.187446 2.852493 6.714264 6.486544 5.204954 2.449956 6.362156 2.451778 7.438299 7.343465 6.373327 1.414761 7.349198 1.412270 7.362427 0.000000 4.143648 2.195823 1.106456 3.041583 2.159985 3.041194 2.539441 3.486910 3.063373 4.314598 3.180428 4.652360 3.178869 4.012220 4.313503 4.820447 4.164972 5.895567 4.165167 5.407114 4.585532 6.217237 0.000000 4.574665 2.241340 1.103745 3.377961 2.208804 3.288729 3.128332 2.718928 2.974010 4.566793 3.403176 4.066942 4.273339 2.672961 4.323203 4.970738 4.655952 5.024251 5.327152 3.982092 5.492412 4.996781 1.771005 0.000000 5.765689 4.379001 2.949998 4.563665 2.185953 3.446082 5.463687 5.063381 1.095927 3.959682 6.113897 6.470951 6.155691 4.698000 2.184630 3.462807 7.253323 7.371076 7.291269 5.878285 7.785354 7.125622 3.202312 2.945977 0.000000 2.926682 4.356028 4.593386 2.882935 3.459609 2.177540 5.456384 4.904988 3.958697 1.095105 6.788337 5.568384 5.498529 5.236420 3.459107 2.194768 7.908408 6.436442 6.833771 6.155535 7.934249 6.709111 5.130326 5.442968 5.054584 0.000000 4.904819 2.733842 3.265794 4.259393 4.717342 5.151033 2.178154 2.750807 5.865124 6.550956 1.096477 3.077601 3.432031 3.529136 7.116613 7.412930 2.174038 4.003946 3.911665 4.360681 3.440186 4.565781 3.415179 3.065145 5.971269 7.084024 0.000000 3.040432 2.731814 4.252921 3.205759 5.033943 4.570523 2.665646 2.176150 6.403067 5.648583 3.038843 1.094968 3.375050 3.430087 7.203976 6.889515 3.954439 2.174425 4.216207 3.912371 4.469528 3.440964 4.797689 4.597379 6.999675 5.697719 3.185412 0.000000 2.503171 2.811490 3.662972 2.597010 4.155346 3.646230 2.181267 4.081097 5.409033 4.595079 3.434858 4.347564 1.093826 5.344450 6.084378 5.747288 3.915444 5.728713 2.170053 6.521136 3.437480 6.690432 3.428569 4.628735 6.065805 4.702048 4.343382 3.740270 0.000000 4.543164 2.836835 2.596702 3.523345 2.833547 3.391223 4.168043 2.188254 3.487866 4.388851 4.515885 3.439653 5.403059 1.094962 4.437223 4.824400 5.911681 3.913538 6.616055 2.164083 6.838062 3.433009 3.656034 2.133326 3.728045 5.116610 3.951902 4.347027 5.607393 0.000000 6.291941 5.863792 4.812422 5.360114 3.425466 3.889927 7.105927 6.484278 2.176832 3.441733 8.054971 7.768065 7.547345 6.095743 1.096154 2.178558 9.233801 8.583574 8.796980 7.108559 9.573084 8.300874 5.158604 5.109616 2.509391 4.360777 8.028479 8.267108 7.115192 5.214807 0.000000 5.252278 5.874898 5.428513 4.767077 3.924672 3.423453 7.122556 6.444614 3.456632 2.178473 8.337555 7.435938 7.310265 6.328516 2.180976 1.095327 9.515485 8.225249 8.631157 7.243159 9.651919 8.148187 5.893231 6.054923 4.356824 2.539033 8.484059 7.778802 6.602218 5.785363 2.498306 0.000000 6.427725 4.722317 5.250639 6.049592 6.722675 7.085772 3.452126 5.059377 7.860168 8.464482 2.174141 5.005377 3.917808 6.005145 9.118879 9.388074 1.095968 5.877875 3.435949 6.749943 2.181200 6.697190 4.942082 5.219029 7.909044 8.906285 2.498269 4.639806 5.011378 6.432763 10.023351 10.448468 0.000000 4.995262 4.730020 6.034482 5.162394 6.686248 6.266157 4.990290 3.450082 7.893678 7.158707 4.983891 2.171688 5.860394 3.914770 8.609769 8.290657 5.842620 1.095761 6.605000 3.435331 6.605114 2.180862 6.800671 6.046047 8.433050 7.142904 4.660336 2.498153 6.216767 5.009182 9.595275 9.084804 6.185261 0.000000 4.841712 4.760635 5.499694 5.011536 6.333242 6.071817 3.447948 5.883296 7.518411 7.051503 3.911168 5.866901 2.175145 7.216809 8.330254 8.128747 3.435504 7.160163 1.095964 8.305332 2.177829 8.287634 4.944977 6.260577 7.973757 7.149894 5.007562 5.031798 2.490150 7.557099 9.300018 8.979157 4.345398 7.424720 0.000000 6.023761 4.779917 4.993093 5.357768 5.223373 5.458633 5.917202 3.449534 5.776002 6.209067 5.985149 3.913456 7.208469 2.175231 6.467995 6.670173 7.295553 3.435878 8.330175 1.095993 8.376218 2.178710 6.034141 4.453563 5.990053 6.686612 5.199517 5.008259 7.478752 2.480418 7.129632 7.447357 7.607528 4.345705 9.309490 0.000000 6.415338 5.481787 6.126788 6.344433 7.371420 7.455415 3.947859 6.269448 8.549704 8.676887 3.443148 6.139352 3.447146 7.490793 9.633706 9.693904 2.183379 7.235908 2.181734 8.414697 1.095834 8.307392 5.564573 6.506457 8.762026 8.945431 4.346239 5.407264 4.341656 7.898229 10.573272 10.667231 2.517403 7.425240 2.513805 9.380480 0.000000 6.221137 5.498388 6.325507 6.006374 6.773691 6.629152 6.247995 3.948244 7.662047 7.404725 6.186205 3.443827 7.407276 3.445820 8.327320 8.216900 7.285518 2.183847 8.347715 2.181291 8.302164 1.095756 7.290512 6.003005 8.047225 7.577658 5.500385 4.347154 7.738986 4.335694 9.141540 8.961279 7.519619 2.517736 9.278760 2.514727 9.204766 0.000000 C21H16O 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,15,16,9,11,13,12,14,10,3,5,7,8,6,4,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:38O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s2;s2;s5;s6;s7;s8;s7;s8;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s3;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3747710 0.2516948 0.1844374 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= 13530 NPrTT= 69888 LenC2= 12193 LenP2D= 39704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -883.567168610892 -883.667635547510 -0.100466936618 -883.723641821042 -0.056006273532 -883.179537178096 0.544104642946 -883.829825705365 -0.650288527269 -883.871094375856 -0.041268670491 -883.872382278682 -0.001287902826 -883.872491653602 -0.000109374920 -883.872529140514 -0.000037486912 -883.872500881100 0.000028259413 -883.872499164522 0.000001716578 -883.872501629421 -0.000002464899 -883.872501590908 0.000000038513 -883.872501698359 -0.000000107451 -883.872501701218 -0.000000002859 -883.872501701423 -0.000000000205 -883.872501701421 0.000000000002 -883.872501701512 -0.000000000091 -883.872501702 18 8.792420477134e+02 -5.343827327631e+03 1.935830979533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227663. 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= 31878 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= 1.33D-14 1.00D-09 XBig12= 5.14D+02 1.10D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.18D+02 1.80D+00. 114 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 4.69D-01 6.08D-02. 114 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.79D-04 8.46D-04. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.13D-08 2.23D-05. 12 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 8.51D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.35D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.140 1.452 210.985 11.867 -10.644 179.963 479.509 1.019 368.063 49.842 -39.902 419.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4191.300S Fri Mar 2 15:17:07 2018 -18.75702 -9.98834 -9.93554 -9.93216 -9.92721 -9.92280 -9.92183 -9.92144 -9.91968 -9.91962 -9.91615 -9.91494 -9.90572 -9.90536 -9.90457 -9.90396 -9.90350 -9.90330 -9.90300 -9.90118 -9.89991 -9.89938 -0.95257 -0.81176 -0.78543 -0.77089 -0.74895 -0.70217 -0.69726 -0.67416 -0.67196 -0.66902 -0.64333 -0.61701 -0.57842 -0.54760 -0.54500 -0.54209 -0.53342 -0.51718 -0.49799 -0.46912 -0.45662 -0.44105 -0.42815 -0.42293 -0.41739 -0.40236 -0.39962 -0.39896 -0.39146 -0.38422 -0.37611 -0.37153 -0.36921 -0.36516 -0.35407 -0.34326 -0.34204 -0.33019 -0.32083 -0.31872 -0.31563 -0.30978 -0.30613 -0.30001 -0.29154 -0.28700 -0.24241 -0.23778 -0.22758 -0.22537 -0.22192 -0.21541 -0.19779 -0.09875 -0.05296 -0.04039 -0.03949 -0.03550 -0.02888 -0.00377 0.08004 0.08569 0.08652 0.09456 0.09627 0.10215 0.10973 0.11823 0.12065 0.12766 0.13185 0.13362 0.13538 0.13973 0.14410 0.14816 0.15164 0.16245 0.16398 0.17105 0.17453 0.18783 0.19752 0.20193 0.21343 0.21966 0.22335 0.22758 0.23228 0.24713 0.24929 0.25573 0.25924 0.26182 0.26374 0.27467 0.27899 0.28054 0.28809 0.29414 0.30008 0.30634 0.30769 0.31832 0.32617 0.32850 0.33513 0.34390 0.34620 0.35031 0.35523 0.35640 0.36200 0.36257 0.36641 0.37307 0.37609 0.37802 0.38453 0.39390 0.39600 0.39955 0.40256 0.41034 0.41662 0.41979 0.42579 0.43137 0.43185 0.43560 0.44552 0.45080 0.45638 0.46251 0.47569 0.48949 0.49773 0.50135 0.50688 0.51164 0.52776 0.54217 0.54871 0.55129 0.56619 0.57807 0.59495 0.59829 0.60710 0.60908 0.61513 0.62422 0.63362 0.63468 0.64806 0.65612 0.66718 0.67532 0.68688 0.69505 0.70558 0.71999 0.72899 0.74062 0.75469 0.80585 0.82202 0.85106 0.86918 0.89233 0.90111 0.90321 0.91520 0.91915 0.93372 0.93689 0.94735 0.96504 0.96824 0.97415 0.98398 0.99258 1.00804 1.02898 1.05616 1.06084 1.07264 1.09153 1.11492 1.12690 1.14393 1.16053 1.17103 1.20104 1.20642 1.21128 1.22561 1.27080 1.29178 1.33033 1.36215 1.39578 1.41405 1.46055 1.50350 1.52694 1.53783 1.74677 22.27188 22.36712 22.39914 22.50654 22.55562 22.55891 22.56434 22.56722 22.57959 22.61253 22.63769 22.66036 22.66973 22.68551 22.69736 22.69977 22.71881 22.77581 22.77991 22.79104 22.79979 41.57498 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.174578 -0.021713 -0.689496 -0.073129 0.348814 0.200371 0.390774 0.384344 -0.420476 -0.388471 -0.378829 -0.338930 -0.401313 -0.394252 -0.212765 -0.228725 -0.246674 -0.245156 -0.242142 -0.243809 -0.247347 -0.246030 0.268084 0.245740 0.249228 0.274055 0.250961 0.265821 0.255696 0.236889 0.230855 0.235816 0.225079 0.227067 0.225020 0.223308 0.227673 0.228240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C C C C C C C C C -0.174578 -0.021713 -0.175671 -0.073129 0.348814 0.200371 0.390774 0.384344 -0.171248 -0.114416 -0.127869 -0.073108 -0.145617 -0.157364 0.018090 0.007092 -0.021595 -0.018089 -0.017122 -0.020501 -0.019674 -0.017790 0.00000 -6.69336012e-01 -6.29597517e-02 -1.19191320e+00 2.69139535e+02 1.45194993e+00 2.10984624e+02 1.18666160e+01 -1.06440402e+01 1.79963100e+02 -9.5478 -8.0483 -0.0008 -0.0006 0.0004 2.1929 28.2169 32.7336 45.9848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0753 32.5913 45.9582 70.6528 83.3230 99.0991 143.0063 190.5452 228.0483 236.0535 245.2758 268.7985 293.9255 312.3360 339.7707 400.7979 405.1072 411.1464 466.4302 477.8877 500.8298 528.5850 563.6409 575.3135 614.8481 616.0487 640.0072 648.9137 679.9010 696.7492 703.0618 705.5939 724.4270 760.5582 772.4241 784.4456 804.5697 833.7900 850.2502 856.7566 863.4897 891.3193 921.3646 924.8687 961.9697 977.3248 980.4687 984.9908 989.5479 991.5443 995.3658 996.1768 1002.2426 1004.6084 1016.2578 1023.1125 1033.8062 1045.0006 1087.0589 1090.5529 1099.6434 1143.0776 1168.8045 1172.9942 1173.7783 1186.8156 1191.8775 1198.1016 1200.6439 1208.7730 1234.6231 1273.8226 1294.5451 1323.4682 1327.8834 1372.8160 1379.1412 1397.5696 1431.6826 1435.5323 1449.5280 1456.4610 1470.5775 1482.2524 1484.8048 1586.0042 1590.2820 1595.2272 1605.8952 1610.4238 1611.8219 1631.8671 2999.1405 3055.9621 3119.5279 3123.1782 3125.8315 3128.3535 3132.1740 3139.1158 3141.2077 3145.0043 3150.6155 3153.5360 3156.5147 3165.9770 3166.1553 3169.4888 4.4144 4.3628 4.2728 4.5463 4.8952 4.2382 7.8691 5.0941 4.5278 4.1380 6.4760 5.0698 5.3722 4.2954 2.9279 2.8205 2.8447 3.1104 3.4159 3.8256 3.5659 6.7454 5.6996 3.8720 6.3054 6.3378 5.1884 5.7377 4.6214 5.5163 1.7880 1.7265 2.2888 1.8677 2.0503 1.7459 3.6686 2.9528 1.2566 1.2530 4.6704 1.4749 1.4937 1.4304 1.5889 1.4100 1.4203 2.7971 4.9116 4.0497 1.4667 1.3914 1.3423 3.3276 2.3979 3.0900 2.0860 2.5464 1.8385 1.7286 1.8746 1.5499 1.1251 1.0521 1.0517 2.2583 2.5529 1.1544 1.1340 1.6554 2.8366 2.2043 1.5765 1.4128 1.3328 6.0270 7.6533 7.7314 2.2415 2.1951 2.2258 1.7302 1.5646 2.0092 2.2094 5.8151 6.0784 7.0955 6.2264 7.1603 6.0526 10.7521 1.0631 1.0991 1.0853 1.0844 1.0864 1.0878 1.0877 1.0898 1.0935 1.0923 1.0946 1.0957 1.0968 1.1008 1.1006 1.0981 0.0021 0.0027 0.0053 0.0134 0.0200 0.0245 0.0948 0.1090 0.1387 0.1359 0.2295 0.2158 0.2734 0.2469 0.1991 0.2669 0.2751 0.3098 0.4378 0.5148 0.5270 1.1104 1.0668 0.7551 1.4044 1.4172 1.2521 1.4235 1.2587 1.5778 0.5207 0.5064 0.7077 0.6365 0.7207 0.6330 1.3992 1.2095 0.5352 0.5419 2.0517 0.6903 0.7471 0.7209 0.8663 0.7935 0.8045 1.5989 2.8337 2.3458 0.8562 0.8135 0.7944 1.9787 1.4591 1.9057 1.3135 1.6383 1.2800 1.2113 1.3356 1.1932 0.9056 0.8529 0.8537 1.8741 2.1367 0.9763 0.9631 1.4251 2.5475 2.1074 1.5566 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