Gaussian 09 GINC-KIMIK2029 CBGUSER 000268664 EM64L-G09RevD.01 1-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 164.11649999999997 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:29OOCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s4;s5;s5;s9;s10;s11s12;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16747.inp" -scrdir="/scratch/" chk=000268664.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 000268664 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 16 16 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 15.9949146 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 23 6 28 4 5 6 14 7 8 9 10 15 16 17 18 19 20 21 22 11 24 12 25 13 26 13 27 29 1.4461 0.9755 1.4344 0.9775 1.5674 1.5108 1.5389 1.1241 1.5283 1.5264 1.4055 1.4033 1.106 1.1062 1.0948 1.0983 1.0952 1.1003 1.0955 1.098 1.3965 1.0904 1.398 1.0883 1.3986 1.0893 1.3977 1.0892 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 4 4 4 5 5 6 1 1 1 3 3 7 3 3 9 2 2 2 3 3 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 28 5 6 14 6 14 14 3 7 8 7 8 8 9 10 10 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 24 24 12 25 25 13 26 26 13 27 27 12 29 29 111.7251 110.7968 111.7079 112.7177 105.2218 111.2475 108.1509 107.4171 107.0546 109.0845 102.7505 113.323 111.3958 112.5188 118.9134 121.9304 119.1559 111.6471 108.4028 102.4232 111.3903 112.8844 109.6684 112.5809 110.3258 111.6326 106.9928 107.9 107.1465 111.7701 111.5117 110.6706 108.2816 107.9482 106.4392 120.3925 119.8513 119.7556 120.2613 120.4547 119.2839 120.2028 119.8255 119.9716 120.335 119.7404 119.9246 119.6517 120.1583 120.19 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 28 28 28 5 5 5 6 6 6 14 14 14 4 4 6 6 14 14 4 4 4 5 5 5 14 14 14 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 3 3 10 10 3 3 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 27 1 1 1 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 7 8 3 15 16 1 7 8 1 7 8 1 7 8 9 10 9 10 9 10 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 29 12 29 11 29 11 29 -70.9525 52.0276 171.6181 59.0532 -64.0115 -179.8932 58.5143 -61.797 170.1155 -175.3611 64.3276 -63.76 -58.6032 -178.9146 52.9979 -90.8997 88.8947 142.1744 -38.0312 24.4353 -155.7703 76.3777 -162.2744 -38.378 -157.2507 -35.9028 87.9936 -39.0682 82.2797 -153.8239 -67.5469 51.8975 170.9177 51.6046 171.0491 -69.9307 179.1084 -61.4471 57.5731 162.7779 -75.8578 42.4248 48.4714 169.8358 -71.8817 -80.0466 41.3177 159.6003 -179.9751 0.3044 0.2247 -179.4958 179.8696 -0.2754 -0.3365 179.5186 0.0218 179.9437 179.7426 -0.3356 0.2034 -179.8009 -179.6534 0.3423 -0.1582 179.8198 179.9201 -0.1019 0.046 -179.932 -179.9498 0.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5827 LenP2D= 20150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.32D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00354 0.00391 0.00535 0.00616 0.00950 0.01239 0.01491 0.02035 0.02087 0.02105 0.02113 0.02116 0.02117 0.02122 0.02152 0.04036 0.04141 0.04639 0.05249 0.05431 0.05624 0.05751 0.05808 0.05991 0.06308 0.06865 0.07409 0.11584 0.13898 0.14212 0.15690 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16019 0.16089 0.16204 0.16311 0.16944 0.18233 0.18977 0.21130 0.21996 0.22013 0.23532 0.25342 0.26131 0.28673 0.29491 0.29936 0.31104 0.31363 0.32621 0.33006 0.33096 0.33860 0.33925 0.34081 0.34215 0.34362 0.34762 0.34841 0.34896 0.34902 0.35030 0.35203 0.36097 0.40363 0.41590 0.41677 0.45271 0.45666 0.46006 0.48501 0.51305 0.52134 RFO step: Lambda=-2.17570890D-07. 1 2 0.00071649 0.00000032 0.00000026 0.00000010 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 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 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 2.81427 1.87713 2.77967 1.87205 2.99826 2.89833 2.93511 2.10058 2.91875 2.90689 2.68703 2.68755 2.09840 2.08256 2.08933 2.08597 2.08781 2.08084 2.08623 2.08825 2.67075 2.07118 2.67041 2.07083 2.67197 2.07093 2.67135 2.07098 2.07046 1.89258 1.89884 1.95484 2.00586 1.82830 1.92528 1.86421 1.87551 1.88703 1.90346 1.80194 1.97177 1.95391 1.93666 2.08784 2.13619 2.05915 1.99723 1.92091 1.81017 1.89546 1.95034 1.88614 1.94871 1.89898 1.94944 1.88410 1.89625 1.88417 1.93489 1.90294 1.92387 1.91642 1.90513 1.87978 2.11472 2.07833 2.09011 2.11170 2.09566 2.07582 2.09706 2.09059 2.09554 2.10025 2.08848 2.09446 2.08349 2.10000 2.09968 -1.04029 1.10994 -3.11297 0.99980 -1.14011 3.12891 0.87070 -1.23751 2.84405 3.08582 0.97761 -1.22401 -1.14348 3.03149 0.82987 -1.58174 1.55551 2.44355 -0.70239 0.41045 -2.73549 1.11258 -3.01694 -0.93799 -2.94049 -0.78683 1.29212 -0.91444 1.23922 -2.96501 -1.15315 0.92456 3.00279 0.94570 3.02340 -1.18155 -3.12667 -1.04896 1.02927 -3.12383 -1.01208 1.04793 1.13372 -3.03772 -0.97771 -1.08691 1.02484 3.08484 3.13594 -0.01327 -0.00149 3.13248 -3.13741 0.00973 -0.00009 -3.13614 0.00104 3.14033 -3.13289 0.00640 0.00215 -3.13761 3.13826 -0.00150 0.00103 3.13810 -3.13825 -0.00118 -0.00261 -3.13968 3.13715 0.00007 -0.00010 0.00004 -0.00009 0.00002 0.00006 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00014 -0.00005 -0.00010 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00005 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00005 0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 -0.00006 0.00002 -0.00003 0.00002 0.00008 -0.00005 0.00011 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00010 -0.00014 0.00011 -0.00004 0.00000 -0.00007 -0.00006 0.00006 0.00013 -0.00008 0.00001 0.00003 -0.00004 0.00000 -0.00004 -0.00006 0.00008 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00005 -0.00003 -0.00005 0.00005 0.00009 -0.00012 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00103 -0.00095 -0.00093 0.00006 0.00012 0.00012 0.00004 0.00009 0.00003 0.00023 0.00028 0.00022 0.00020 0.00024 0.00018 0.00036 0.00042 0.00017 0.00023 0.00013 0.00020 0.00085 0.00075 0.00075 0.00095 0.00086 0.00086 0.00097 0.00087 0.00087 -0.00006 0.00001 -0.00004 -0.00011 -0.00004 -0.00009 -0.00010 -0.00003 -0.00008 -0.00140 -0.00131 -0.00128 -0.00131 -0.00122 -0.00119 -0.00144 -0.00135 -0.00132 -0.00002 -0.00014 -0.00008 -0.00020 0.00002 -0.00001 0.00008 0.00005 0.00001 -0.00002 0.00013 0.00011 -0.00002 -0.00004 0.00001 0.00000 0.00005 0.00000 0.00008 0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00029 0.00006 -0.00029 0.00003 0.00002 -0.00005 -0.00002 0.00004 0.00007 -0.00002 -0.00007 0.00002 0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00012 -0.00013 -0.00004 0.00047 -0.00009 -0.00062 0.00017 0.00014 -0.00009 0.00022 -0.00005 0.00024 -0.00016 -0.00017 0.00012 -0.00009 -0.00004 0.00026 0.00020 0.00011 -0.00028 -0.00022 -0.00006 -0.00002 -0.00014 -0.00003 0.00002 0.00007 0.00011 -0.00044 0.00011 -0.00005 0.00010 0.00027 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00007 0.00003 0.00001 -0.00002 0.00000 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0.00016 0.00000 0.00037 -0.00024 -0.00016 0.00015 -0.00012 -0.00003 0.00022 0.00014 0.00019 -0.00027 -0.00020 -0.00007 -0.00001 -0.00014 -0.00002 0.00006 0.00004 0.00007 -0.00039 0.00021 -0.00018 0.00009 0.00021 0.00007 0.00001 -0.00002 0.00002 0.00004 -0.00010 0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00011 0.00056 0.00045 -0.00009 0.00000 -0.00008 -0.00023 -0.00056 -0.00045 -0.00054 -0.00087 -0.00076 -0.00021 -0.00054 -0.00043 0.00011 0.00009 -0.00016 -0.00019 -0.00015 -0.00017 -0.00001 0.00011 -0.00027 -0.00012 0.00001 -0.00037 -0.00014 -0.00002 -0.00040 0.00079 0.00078 0.00076 0.00094 0.00093 0.00091 0.00079 0.00078 0.00076 -0.00141 -0.00140 -0.00130 -0.00111 -0.00110 -0.00101 -0.00130 -0.00129 -0.00119 -0.00016 0.00030 -0.00014 0.00032 -0.00005 0.00033 -0.00007 0.00031 0.00023 0.00035 -0.00023 -0.00011 0.00019 0.00018 -0.00018 -0.00020 -0.00010 0.00000 -0.00023 -0.00013 -0.00011 -0.00021 -0.00009 -0.00019 2.81392 1.87722 2.77934 1.87210 2.99836 2.89822 2.93520 2.10062 2.91884 2.90688 2.68695 2.68756 2.09844 2.08258 2.08929 2.08592 2.08782 2.08081 2.08622 2.08823 2.67069 2.07118 2.67035 2.07082 2.67194 2.07091 2.67130 2.07097 2.07044 1.89245 1.89873 1.95475 2.00643 1.82806 1.92477 1.86434 1.87565 1.88687 1.90361 1.80194 1.97214 1.95367 1.93650 2.08799 2.13606 2.05912 1.99745 1.92105 1.81036 1.89519 1.95015 1.88607 1.94871 1.89884 1.94942 1.88417 1.89628 1.88424 1.93451 1.90315 1.92369 1.91651 1.90534 1.87985 2.11473 2.07831 2.09013 2.11174 2.09556 2.07587 2.09707 2.09057 2.09554 2.10021 2.08848 2.09449 2.08350 2.10001 2.09967 -1.04018 1.11051 -3.11252 0.99971 -1.14011 3.12883 0.87047 -1.23807 2.84360 3.08528 0.97674 -1.22477 -1.14370 3.03095 0.82944 -1.58163 1.55559 2.44339 -0.70257 0.41030 -2.73566 1.11257 -3.01683 -0.93826 -2.94061 -0.78682 1.29175 -0.91458 1.23921 -2.96541 -1.15236 0.92534 3.00355 0.94664 3.02433 -1.18064 -3.12588 -1.04819 1.03002 -3.12524 -1.01348 1.04662 1.13261 -3.03882 -0.97871 -1.08821 1.02355 3.08366 3.13578 -0.01297 -0.00163 3.13280 -3.13746 0.01005 -0.00016 -3.13583 0.00127 3.14068 -3.13312 0.00630 0.00235 -3.13743 3.13808 -0.00170 0.00093 3.13810 -3.13848 -0.00130 -0.00271 -3.13989 3.13706 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000028 0.003298 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.655769e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 23 6 28 4 5 6 14 7 8 9 10 15 16 17 18 19 20 21 22 11 24 12 25 13 26 13 27 29 1.4892 0.9933 1.4709 0.9906 1.5866 1.5337 1.5532 1.1116 1.5445 1.5383 1.4219 1.4222 1.1104 1.102 1.1056 1.1038 1.1048 1.1011 1.104 1.1051 1.4133 1.096 1.4131 1.0958 1.4139 1.0959 1.4136 1.0959 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 4 4 4 5 5 6 1 1 1 3 3 7 3 3 9 2 2 2 3 3 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 28 5 6 14 6 14 14 3 7 8 7 8 8 9 10 10 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 24 24 12 25 25 13 26 26 13 27 27 12 29 29 108.4366 108.7956 112.0043 114.9276 104.7537 110.3106 106.8112 107.4586 108.119 109.0601 103.2438 112.9741 111.9511 110.9624 119.6245 122.3944 117.9806 114.4328 110.0602 103.7149 108.6017 111.7463 108.0679 111.653 108.8034 111.6948 107.9511 108.6469 107.955 110.8612 109.0304 110.2294 109.8025 109.1559 107.7037 121.1646 119.0794 119.7546 120.9912 120.0725 118.9355 120.1527 119.7818 120.0654 120.3352 119.6609 120.0039 119.3754 120.321 120.3031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 23 28 28 28 5 5 5 6 6 6 14 14 14 4 4 6 6 14 14 4 4 4 5 5 5 14 14 14 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 3 3 10 10 3 3 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 1 1 1 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 7 8 3 15 16 1 7 8 1 7 8 1 7 8 9 10 9 10 9 10 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 29 12 29 11 29 11 -59.6043 63.595 -178.3601 57.2844 -65.3235 179.2735 49.8874 -70.9044 162.952 176.8046 56.0128 -70.1308 -65.5167 173.6915 47.5479 -90.6271 89.124 140.0052 -40.2437 23.5168 -156.7321 63.7461 -172.8581 -53.743 -168.4777 -45.0819 74.0332 -52.3935 71.0023 -169.8826 -66.0704 52.9732 172.0472 54.1845 173.2282 -67.6979 -179.1449 -60.1013 58.9727 -178.9822 -57.988 60.0417 64.9575 -174.0483 -56.0186 -62.2754 58.7189 176.7486 179.6764 -0.7602 -0.0856 179.4778 -179.7604 0.5572 -0.0054 -179.6878 0.0594 179.9275 -179.5011 0.367 0.1233 -179.7716 179.8092 -0.0857 0.0591 179.8002 -179.8086 -0.0675 -0.1493 -179.8905 179.7452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:29OOCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s4;s5;s5;s9;s10;s11s12;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.388773 0.000000 2.424393 2.460570 0.000000 1.446131 3.179131 1.567423 0.000000 2.891147 3.750177 1.510755 2.547728 0.000000 3.811196 1.434441 1.538890 2.586127 2.517067 0.000000 2.423313 3.970707 2.586414 1.528347 3.088353 3.148625 0.000000 2.322823 2.982612 2.555832 1.526386 3.888326 3.105073 2.540197 0.000000 3.107703 4.771838 2.512152 3.370997 1.405466 3.729567 4.117213 4.630260 0.000000 3.921572 4.366413 2.548383 3.390644 1.403322 2.946914 3.313348 4.789812 2.422072 0.000000 4.232643 6.023036 3.803304 4.597792 2.431350 4.868442 5.071760 5.950188 1.396485 2.795742 0.000000 4.861663 5.707812 3.827327 4.613161 2.429227 4.299336 4.446637 6.076055 2.792655 1.398025 2.417446 0.000000 4.995367 6.421523 4.321541 5.113754 2.811147 5.102265 5.213879 6.573422 2.423122 2.425249 1.398642 1.397704 0.000000 2.598931 2.547390 1.124125 2.155391 2.145725 2.160428 3.504241 2.682224 2.591462 3.414101 3.972035 4.550523 4.776635 0.000000 4.611515 2.069440 2.198400 3.532379 2.625448 1.106010 4.025174 4.173744 3.743802 2.813936 4.696438 3.995268 4.802601 2.665881 0.000000 4.109114 1.991022 2.217207 2.728803 3.042042 1.106250 2.742773 3.238950 4.397282 3.084392 5.435049 4.442622 5.457774 3.076826 1.808498 0.000000 2.774599 4.549817 2.808489 2.195346 2.734161 3.445457 1.094833 3.504030 3.725183 2.621939 4.432701 3.559216 4.368729 3.818327 4.087737 3.067516 0.000000 2.620781 4.835430 3.530438 2.169834 4.024727 4.177653 1.098279 2.807632 4.873504 4.279744 5.773612 5.284658 5.956532 4.309804 5.101659 3.745731 1.762867 0.000000 3.381653 3.640753 2.935734 2.183899 3.602408 2.928930 1.095191 2.796205 4.824046 3.610008 5.788136 4.826404 5.793829 3.906039 3.809468 2.188155 1.770643 1.764904 0.000000 3.296343 2.204695 2.734609 2.187782 4.198724 2.698022 2.981302 1.100326 5.120002 4.971515 6.455263 6.339287 6.980283 2.891748 3.766877 2.757448 3.946541 3.419994 2.834359 0.000000 2.715840 3.915103 3.513683 2.180862 4.716918 4.033790 2.681013 1.095456 5.443571 5.500472 6.695467 6.743175 7.267812 3.734561 5.128268 3.944999 3.729909 2.514869 2.922068 1.779594 0.000000 2.427445 3.332442 2.903751 2.172225 4.206420 3.639017 3.466091 1.097966 4.662620 5.324159 6.021111 6.546819 6.846958 2.585898 4.606553 4.036803 4.324538 3.687627 3.852941 1.777872 1.756791 0.000000 0.975452 4.967168 2.705393 2.021658 2.630360 4.144319 2.572650 3.209964 2.669008 3.510882 3.567152 4.233890 4.262296 3.031419 4.798015 4.405192 2.522243 2.791964 3.624043 4.115103 3.565489 3.389612 0.000000 2.903795 4.820726 2.704998 3.426682 2.165598 4.050485 4.482789 4.433857 1.090366 3.411871 2.156499 3.883001 3.409074 2.348804 4.188561 4.843852 4.311098 5.133830 5.246145 5.003922 5.263681 4.213772 2.669679 0.000000 4.323886 4.090847 2.775351 3.471683 2.168359 2.675657 3.083551 4.738006 3.414247 1.088269 3.883909 2.151088 3.405310 3.793899 2.593301 2.453711 2.477366 4.091080 3.055938 4.742156 5.379342 5.445360 4.055184 4.319608 0.000000 4.807804 6.870044 4.667912 5.395388 3.416580 5.811496 5.973634 6.668293 2.156367 3.885043 1.089303 3.405564 2.159866 4.647375 5.638330 6.447005 5.371054 6.587813 6.759861 7.244489 7.396623 6.598263 4.134660 2.479419 4.973208 0.000000 5.771396 6.372738 4.702921 5.419016 3.413953 4.947754 5.008855 6.867824 3.881847 2.156750 3.405295 1.089193 2.158430 5.511985 4.575380 4.909472 4.051641 5.811406 5.245435 7.059981 7.473808 7.437143 5.134587 4.972194 2.470665 4.306399 0.000000 4.531701 0.977495 2.656187 3.549472 3.893735 2.002200 4.601025 3.299851 4.675811 4.711387 5.949646 5.977389 6.510330 2.323098 2.373960 2.838133 5.144405 5.446804 4.440712 2.669261 4.315244 3.330733 5.132009 4.555139 4.631169 6.689922 6.733911 0.000000 5.969216 7.482387 5.409477 6.165175 3.899118 6.155690 6.186067 7.637548 3.409228 3.411295 2.160752 2.160245 1.087974 5.839987 5.792651 6.478598 5.275619 6.870372 6.766672 8.062542 8.301136 7.901081 5.174621 4.306860 4.301663 2.489418 2.488171 7.559919 0.000000 1.3011969 0.5423908 0.4832416 -9.90831 -9.90791 -9.90768 -9.90691 -9.90685 -9.90477 -9.87968 -9.86161 -0.94123 -0.92983 -0.79234 -0.73496 -0.68986 -0.68428 -0.64823 -0.62177 -0.58832 -0.55217 -0.53657 -0.50948 -0.47143 -0.46281 -0.44374 -0.41656 -0.40874 -0.40437 -0.39104 -0.38037 -0.37909 -0.36731 -0.34326 -0.33590 -0.32964 -0.31981 -0.31766 -0.30591 -0.30304 -0.29768 -0.26791 -0.26097 -0.23514 -0.22887 -0.22180 -0.20518 -0.04198 -0.04058 0.04255 0.06377 0.08270 0.08678 0.09904 0.10399 0.11903 0.12536 0.12888 0.13198 0.13934 0.14536 0.15050 0.15609 0.17001 0.17389 0.17862 0.19138 0.19840 0.20191 0.20499 0.22042 0.23296 0.24304 0.25274 0.25757 0.27706 0.28237 0.28487 0.29418 0.30756 0.32651 0.32803 0.33656 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85948 0.94113 0.91232 1.13590 1.08597 1.24066 0.34222 0.33086 0.47301 1.13228 0.85954 0.94243 0.89158 1.14720 1.30108 1.01766 0.40328 0.49930 0.22376 1.17430 0.81390 0.72127 0.64035 0.87118 0.86886 0.89916 0.04748 0.02903 0.18361 1.17451 0.81395 0.75048 0.43997 0.89262 0.74702 0.85852 0.03690 -0.02701 -0.00862 1.17436 0.81388 0.75186 0.40780 0.89634 0.80701 0.89683 -0.09969 0.13051 -0.17889 1.17438 0.81416 0.74050 0.64623 0.82412 0.87756 0.89548 0.14341 0.13606 0.16659 1.17419 0.81425 0.72415 0.70350 0.93376 0.92811 0.87565 0.23807 0.26795 0.14351 1.17419 0.81421 0.72507 0.70029 0.86524 0.95176 0.92064 0.14886 0.23538 0.23489 1.17437 0.81399 0.75251 0.54042 0.91276 0.80514 0.91084 0.10492 0.21698 0.23112 1.17434 0.81398 0.75161 0.53154 0.91580 0.81506 0.90510 0.06136 0.23515 0.17273 1.17439 0.81410 0.75551 0.51366 0.91125 0.80566 0.90452 0.04767 0.22167 0.08382 1.17438 0.81409 0.75428 0.52337 0.91087 0.80107 0.91141 0.05027 0.17671 0.14479 1.17438 0.81414 0.75500 0.52435 0.92587 0.80467 0.89215 0.15586 0.18520 0.01306 0.50728 0.27628 0.51736 0.27020 0.51726 0.26664 0.51624 0.23433 0.51028 0.24264 0.51453 0.26672 0.50582 0.22205 0.51430 0.26671 0.51137 0.25993 0.49452 0.16194 0.51788 0.21442 0.52110 0.23180 0.51921 0.24838 0.51948 0.24981 0.49465 0.17222 0.51931 0.24590 -2.3328 -0.2374 -0.3306 2.3680 -82.0137 -84.1367 -72.3498 -1.8137 0.3571 -2.6194 -2.5136 -4.6367 7.1503 -1.8137 0.3571 -2.6194 -75.2739 12.6760 26.1156 -33.0073 20.2924 0.7292 -11.2523 -10.2771 12.5428 -16.0503 -2122.1667 -798.3233 -470.2010 125.3274 -19.3524 163.6027 -38.1994 -17.7827 -6.9407 -552.3699 -409.3665 -182.3552 -9.0442 -17.5487 19.4856 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 0 164.11649999999997 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:29OOCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s4;s5;s5;s9;s10;s11s12;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543030 0.000000 2.490954 2.542842 0.000000 1.489249 3.188993 1.586610 0.000000 2.884341 3.859386 1.533730 2.587113 0.000000 3.909207 1.470937 1.553194 2.647077 2.533475 0.000000 2.470983 3.773314 2.610731 1.544537 3.218934 3.139362 0.000000 2.373550 3.069872 2.590027 1.538257 3.927380 3.253427 2.540041 0.000000 3.126211 4.940553 2.555426 3.427315 1.421915 3.756715 4.297401 4.639500 0.000000 3.883081 4.450513 2.590782 3.450340 1.422192 2.988229 3.464996 4.888271 2.437628 0.000000 4.225396 6.205829 3.865379 4.671002 2.469651 4.913734 5.296397 5.978861 1.413299 2.820935 0.000000 4.812883 5.821283 3.887425 4.687324 2.467628 4.351913 4.645259 6.173660 2.817291 1.413121 2.440996 0.000000 4.961230 6.583398 4.392790 5.196273 2.859377 5.160120 5.446915 6.643361 2.450345 2.452150 1.413943 1.413617 0.000000 2.709221 2.722182 1.111580 2.156667 2.138714 2.164250 3.511375 2.664083 2.606126 3.430977 4.005358 4.584373 4.819598 0.000000 4.663974 2.125373 2.178479 3.580370 2.644102 1.110425 4.107297 4.257231 3.716506 2.949938 4.715241 4.134926 4.892692 2.554807 0.000000 4.225769 2.036375 2.212525 2.879917 2.919942 1.102044 2.783394 3.612036 4.303770 2.905596 5.317762 4.262789 5.307147 3.094550 1.790702 0.000000 2.794956 4.365153 2.836726 2.206404 2.886524 3.399355 1.105626 3.512169 3.961786 2.761591 4.722241 3.770461 4.648180 3.852083 4.167453 2.928773 0.000000 2.645356 4.636793 3.550442 2.168674 4.141226 4.181825 1.103847 2.768494 5.045919 4.418650 5.995258 5.477135 6.186853 4.313075 5.183167 3.837809 1.786947 0.000000 3.442012 3.306035 2.943783 2.206318 3.747489 2.897352 1.104824 2.804176 4.997870 3.830244 6.026449 5.098126 6.073849 3.869228 3.905624 2.288207 1.795597 1.786343 0.000000 3.361977 2.395728 2.882766 2.187484 4.351948 2.979274 2.814811 1.101131 5.265364 5.158538 6.615961 6.530496 7.164639 3.044412 4.018544 3.241299 3.832590 3.163535 2.629261 0.000000 2.569368 4.076527 3.537878 2.166217 4.717665 4.262436 2.759114 1.103986 5.351450 5.604251 6.616849 6.823038 7.268909 3.665223 5.299173 4.464325 3.774951 2.527634 3.118412 1.804145 0.000000 2.605754 3.316234 2.802232 2.182416 4.117130 3.597702 3.501002 1.105055 4.557173 5.291984 5.939062 6.520100 6.800259 2.413631 4.437137 4.223822 4.360183 3.763309 3.832453 1.797833 1.783788 0.000000 0.993335 4.994875 2.645619 2.034764 2.473582 4.091473 2.668609 3.255527 2.578723 3.309401 3.461973 4.036248 4.105632 3.020809 4.702906 4.324793 2.576980 2.943994 3.707454 4.150816 3.496637 3.516922 0.000000 2.984506 5.002600 2.738638 3.479533 2.176692 4.066370 4.648900 4.406606 1.096022 3.431473 2.176277 3.913283 3.441253 2.357441 4.100469 4.792693 4.540957 5.298203 5.379464 5.124727 5.102490 4.079764 2.690145 0.000000 4.294685 4.122032 2.814457 3.534835 2.187551 2.722911 3.191349 4.878384 3.437882 1.095834 3.916604 2.167074 3.436507 3.814041 2.794823 2.260686 2.508116 4.193084 3.267363 4.945300 5.579551 5.450745 3.866987 4.346867 0.000000 4.814870 7.071238 4.731494 5.469529 3.457507 5.856788 6.208717 6.676251 2.176460 3.916801 1.095890 3.436586 2.180091 4.683708 5.633910 6.343690 5.681612 6.825171 6.999028 7.392796 7.267067 6.504271 4.080820 2.501572 5.012489 0.000000 5.713695 6.463367 4.764122 5.495215 3.455332 5.003887 5.199457 6.985650 3.913179 2.175017 3.436247 1.095915 2.179158 5.549493 4.753841 4.717382 4.230727 6.001184 5.532788 7.257106 7.599937 7.430030 4.932296 5.009167 2.485652 4.345749 0.000000 4.634333 0.990646 2.713487 3.467794 4.049409 2.020896 4.374945 3.158397 4.898841 4.872743 6.212734 6.190678 6.771808 2.472737 2.421556 2.870874 4.991643 5.188869 4.080934 2.629525 4.211194 3.060730 5.148055 4.766617 4.737729 6.969984 6.935400 0.000000 5.933417 7.652819 5.488401 6.254951 3.955012 6.220619 6.435060 7.712185 3.444662 3.445719 2.182622 2.182136 1.095638 5.891456 5.895148 6.325961 5.570822 7.121924 7.070030 8.251202 8.300813 7.861916 5.031726 4.347610 4.339369 2.516099 2.514471 7.840261 0.000000 1.2814720 0.5255965 0.4655910 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5816 LenP2D= 20028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.140138025134 -578.225545726243 -0.085407701109 -578.420034270874 -0.194488544631 -578.431176890065 -0.011142619191 -578.434811019271 -0.003634129206 -578.435101286695 -0.000290267424 -578.435119223649 -0.000017936954 -578.435121967475 -0.000002743825 -578.435325438606 -0.000203471131 -578.435325747514 -0.000000308908 -578.435325740248 0.000000007266 -578.435325800894 -0.000000060646 -578.435325802222 -0.000000001328 -578.435325802292 -0.000000000070 -578.435325802324 -0.000000000032 -578.435325802329 -0.000000000005 -578.435325802 16 5.761146665418e+02 -3.005773855208e+03 1.022654999328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.17798150e-01 -9.33946521e-02 -1.30070996e-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 8 8 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 0.007584341 0.020478556 0.016501826 0.022606512 -0.014815279 0.000659552 0.000650508 -0.005603059 0.002405762 0.002707261 -0.003581036 0.001929126 0.010095261 -0.001102587 0.006817504 -0.003062903 -0.002711737 -0.004950436 0.003808303 -0.001141629 -0.006103888 0.009820819 -0.008455700 -0.001902449 0.001734140 0.003102825 0.005506553 0.000281707 -0.003192462 -0.005504980 -0.006385858 0.006213230 0.007527690 -0.004253451 -0.002998766 -0.009685954 -0.009902486 0.003131826 -0.001364763 -0.001197856 0.000942859 -0.007892684 -0.005461582 0.002294307 -0.003384962 -0.006057932 0.001115459 0.000447196 -0.006674515 0.000762301 -0.000655864 0.003591578 0.002806758 0.001664362 0.002337659 -0.004900644 -0.004055084 -0.000135466 -0.000347672 -0.000783141 0.001620886 0.005696856 -0.004072146 -0.003098417 0.000209410 0.004343457 -0.012993525 0.003402521 -0.005830220 0.002264518 -0.000465650 0.003012349 0.002492009 -0.003187806 -0.002993676 -0.002461097 0.002402987 0.003131612 -0.002180147 -0.001085495 -0.003977946 -0.002698778 -0.000374622 0.010050981 -0.005031491 0.001404248 -0.000839776 0.022606512 0.006052089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.443512780557 -578.443546433756 -0.000033653199 -578.443545169626 0.000001264130 -578.443547029826 -0.000001860201 -578.443547047123 -0.000000017296 -578.443547052371 -0.000000005248 -578.443547052859 -0.000000000488 -578.443547052888 -0.000000000029 -578.443547052883 0.000000000005 -578.443547053 9 5.754631994016e+02 -2.983014546490e+03 1.011632959828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -18.763365 -18.745501 -9.958686 -9.948584 -9.924536 -9.915887 -9.914893 -9.914655 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0.724713 0.753518 0.779765 0.819689 0.846955 0.861571 0.871251 0.901115 0.909848 0.917332 0.940281 0.943140 0.974218 0.986984 1.032306 1.053142 1.063659 1.067447 1.075040 1.106776 1.117059 1.147814 1.157661 1.172674 1.184776 1.211850 1.226847 1.264131 1.315905 1.336956 1.354802 1.400873 1.505745 1.688542 1.746336 22.314386 22.493319 22.546447 22.557521 22.567161 22.630776 22.658066 22.667784 22.679639 22.707203 22.773877 41.495126 41.549971 29.118583 29.117942 15.962518 15.959368 15.955375 15.956384 15.955623 15.955583 15.956199 15.954756 15.954698 15.955561 15.955124 2.534620 2.478591 1.493158 1.565290 1.540030 1.602503 1.628952 1.335603 1.515631 1.474506 1.480025 1.531794 1.087805 1.334974 1.369927 1.357162 1.352842 1.230489 1.291082 1.230614 1.214909 1.299022 1.259588 1.018678 1.264411 1.218942 1.229321 1.561179 1.335863 1.385862 1.936588 1.929460 1.198897 1.351407 2.160114 2.174049 1.429181 1.400612 1.451800 1.484690 1.380067 1.516082 1.456825 1.307251 1.490943 1.273041 1.322696 1.143230 1.246722 1.241895 1.176838 1.410790 1.487504 1.151480 1.268909 1.295357 1.469094 1.075988 1.372878 1.348908 1.327346 1.362805 1.247037 1.327241 1.570876 1.481595 1.487722 1.411023 1.168963 1.630693 1.242705 1.763513 1.450748 1.718027 1.747840 1.705981 1.871715 2.203465 1.800658 1.776310 2.070798 2.019031 2.086233 2.266331 2.171717 2.032472 1.917197 1.954566 1.898801 1.853475 2.071829 2.038429 1.880368 2.115985 2.201485 2.602292 2.656990 2.024845 2.212413 2.297791 2.493419 2.302629 2.562029 2.228921 2.776817 3.186194 2.848122 2.908236 2.939789 2.931718 2.973342 2.977864 2.938428 2.968004 3.013977 3.004641 2.769958 2.731111 2.795604 2.699222 2.686806 2.643065 2.857740 2.672307 2.704844 2.638959 2.746616 2.680490 2.721355 2.847594 2.977344 2.782010 2.983042 3.004912 4.794575 5.027135 57.409637 57.415722 57.406384 57.404970 57.400296 57.389910 57.387182 57.394595 57.397072 57.393657 57.382469 105.849512 105.846804 5.754631994016D+02 PT1456.700S Thu Mar 1 07:54:29 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 O O 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 -0.453841 -0.418108 -0.249142 0.321676 0.400000 -0.418501 -0.803147 -0.770514 -0.463056 -0.376675 -0.232236 -0.261217 -0.244693 0.216437 0.212436 0.216099 0.249434 0.247088 0.218750 0.272127 0.218988 0.228698 0.343548 0.267702 0.247109 0.232415 0.230711 0.333126 0.234785 0.00000 -9.91589 -9.91489 -9.91465 -9.91409 -9.91392 -9.91210 -9.88156 -9.87081 -0.93011 -0.91475 -0.78707 -0.73174 -0.68890 -0.68233 -0.64864 -0.61799 -0.58561 -0.55141 -0.53563 -0.50218 -0.46750 -0.45935 -0.43758 -0.41847 -0.40481 -0.40087 -0.38520 -0.38328 -0.37862 -0.36584 -0.34134 -0.33597 -0.32952 -0.32381 -0.31856 -0.30745 -0.30278 -0.29681 -0.27421 -0.26560 -0.23559 -0.23039 -0.22273 -0.20840 -0.04794 -0.04730 0.03489 0.06185 0.07990 0.08038 0.09376 0.09898 0.11272 0.12164 0.12377 0.12612 0.13503 0.13686 0.14570 0.15190 0.15847 0.16961 0.17603 0.18643 0.18709 0.19852 0.20722 0.20834 0.22454 0.23415 0.23626 0.24983 0.27310 0.27681 0.28008 0.28627 0.29684 0.31892 0.32904 0.33224 0.33775 0.34344 0.35815 0.36287 0.36484 0.37659 0.38317 0.39098 0.39947 0.40498 0.41254 0.42271 0.43439 0.44056 0.45543 0.47520 0.48220 0.48682 0.50650 0.52108 0.53731 0.58143 0.60168 0.60865 0.62135 0.65352 0.66249 0.68447 0.68926 0.72471 0.75352 0.77976 0.81969 0.84695 0.86157 0.87125 0.90112 0.90985 0.91733 0.94028 0.94314 0.97422 0.98698 1.03231 1.05314 1.06366 1.06745 1.07504 1.10678 1.11706 1.14781 1.15766 1.17267 1.18478 1.21185 1.22685 1.26413 1.31590 1.33696 1.35480 1.40087 1.50575 1.68854 1.74634 22.31439 22.49332 22.54645 22.55752 22.56716 22.63078 22.65807 22.66778 22.67964 22.70720 22.77388 41.49513 41.54997 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 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 -18.76337 -18.74550 -9.95869 -9.94858 -9.92454 -9.91589 -9.91489 -9.91465 -9.91409 -9.91392 -9.91210 -9.88156 -9.87081 -0.93011 -0.91475 -0.78707 -0.73174 -0.68890 -0.68233 -0.64864 -0.61799 -0.58561 -0.55141 -0.53563 -0.50218 -0.46750 -0.45935 -0.43758 -0.41847 -0.40481 -0.40087 -0.38520 -0.38328 -0.37862 -0.36584 -0.34134 -0.33597 -0.32952 -0.32381 -0.31856 -0.30745 -0.30278 -0.29681 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85941 0.94569 0.92952 1.08975 1.07484 1.26447 0.30832 0.36041 0.49195 1.13236 0.85947 0.94755 0.90642 1.10231 1.29813 1.03451 0.37988 0.51277 0.25335 1.17433 0.81392 0.72061 0.64825 0.85703 0.85931 0.90653 0.06303 0.03730 0.17252 1.17458 0.81395 0.74739 0.46954 0.87312 0.72487 0.86677 0.03255 -0.01022 0.00465 1.17441 0.81393 0.74959 0.43637 0.88503 0.79977 0.88955 -0.09651 0.14000 -0.18151 1.17442 0.81418 0.73880 0.65398 0.77461 0.86947 0.93458 0.10084 0.13099 0.20368 1.17423 0.81427 0.72342 0.70968 0.92455 0.92758 0.86530 0.23650 0.25437 0.13846 1.17423 0.81423 0.72632 0.69669 0.86678 0.94247 0.91016 0.15578 0.23160 0.21788 1.17441 0.81402 0.75239 0.55785 0.90412 0.79760 0.90710 0.10090 0.21540 0.22393 1.17438 0.81401 0.75152 0.54692 0.90599 0.80846 0.89904 0.07067 0.22885 0.16725 1.17442 0.81414 0.75560 0.52388 0.90095 0.80057 0.90101 0.04872 0.22241 0.08479 1.17441 0.81412 0.75448 0.53417 0.90225 0.79530 0.90715 0.05248 0.17860 0.13683 1.17442 0.81417 0.75515 0.53892 0.91966 0.79709 0.88570 0.15162 0.18896 0.01429 0.51287 0.27903 0.51410 0.27761 0.51869 0.26233 0.51242 0.25063 0.50804 0.25239 0.51024 0.26597 0.50647 0.24645 0.50910 0.26597 0.51076 0.27670 0.48629 0.17256 0.51518 0.22519 0.51719 0.25114 0.51567 0.25438 0.51602 0.25642 0.49003 0.17643 0.51557 0.25292 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 O O 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 -0.456731 -0.426758 -0.252827 0.302781 0.389372 -0.395543 -0.768354 -0.736131 -0.447724 -0.367100 -0.226478 -0.249799 -0.239976 0.208107 0.208296 0.218975 0.236945 0.239576 0.223789 0.247078 0.224937 0.212538 0.341155 0.259635 0.231671 0.229954 0.227564 0.333540 0.231509 0.00000 -9.13308479e-01 -1.97588305e-01 2.71768150e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3214 -0.5022 0.0691 2.3761 -79.8994 -86.6448 -72.5654 -2.5800 2.3003 -2.9673 -0.1962 -6.9416 7.1378 -2.5800 2.3003 -2.9673 -71.3371 8.2036 27.8073 -33.9572 20.0644 7.2438 -12.0657 -9.0034 15.2133 -19.1492 -2174.5525 -845.6016 -475.7551 127.4030 12.1276 172.2666 -56.1744 -3.8659 -12.9877 -560.7729 -421.1612 -190.9373 -23.9445 -1.8889 23.9758 0 -578.4435471 6.004E-9 2.946E-5 -0.1458725,-5.160877,5.3067494,-1.9181372,1.7102192,-2.2060913 C01 [X(C11H16O2)] -0.9133085 -0.1975883 0.0271768 @ 0.000066239 -0.000099729 -0.000000191 -0.000098557 0.000000503 -0.000050336 0.000007229 -0.000002589 -0.000021417 -0.000053569 0.000065130 0.000011103 0.000019679 0.000005489 0.000053507 0.000041222 -0.000065360 0.000017559 0.000028699 0.000048091 -0.000058593 0.000062139 0.000035681 0.000007063 -0.000027940 -0.000033555 -0.000031223 -0.000044271 0.000038806 -0.000017631 0.000023970 -0.000010777 -0.000015774 0.000015842 0.000014954 0.000022595 0.000030901 0.000000434 0.000013848 0.000013987 0.000003774 0.000013895 -0.000016158 0.000005430 0.000003538 -0.000024421 0.000009407 -0.000003703 0.000030674 0.000003323 0.000014906 -0.000006051 -0.000024696 0.000017981 -0.000007809 0.000003338 0.000005870 -0.000041595 -0.000001519 -0.000014948 -0.000002815 -0.000025112 0.000010944 -0.000012063 -0.000000109 -0.000015046 -0.000028658 -0.000007773 -0.000009213 0.000007591 0.000005625 -0.000006103 -0.000008212 -0.000001339 0.000019079 0.000018653 0.000007789 -0.000003127 0.000002671 0.000015774 0.000015443 -0.000012968 -0.000007499 0.000012690 0.000015592 0.000016510 0.000007284 164.11649999999997 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:29OOCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s4;s5;s5;s9;s10;s11s12;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000268664 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:29OOCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s4;s5;s5;s9;s10;s11s12;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26579.inp" -scrdir="/scratch/" chk=000268664-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 000268664 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 16 16 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 15.9949146 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 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 (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| 0.000187 0.000059 0.018050 0.006876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.569641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.4748400017 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:29OOCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s4;s5;s5;s9;s10;s11s12;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543030 0.000000 2.490954 2.542843 0.000000 1.489249 3.188993 1.586609 0.000000 2.884342 3.859386 1.533730 2.587113 0.000000 3.909208 1.470937 1.553194 2.647077 2.533474 0.000000 2.470984 3.773315 2.610731 1.544537 3.218935 3.139363 0.000000 2.373550 3.069871 2.590027 1.538258 3.927379 3.253427 2.540041 0.000000 3.126211 4.940553 2.555425 3.427315 1.421915 3.756715 4.297401 4.639500 0.000000 3.883081 4.450513 2.590781 3.450339 1.422191 2.988228 3.464997 4.888270 2.437628 0.000000 4.225396 6.205828 3.865378 4.671001 2.469651 4.913733 5.296398 5.978860 1.413298 2.820935 0.000000 4.812884 5.821282 3.887425 4.687324 2.467627 4.351912 4.645259 6.173660 2.817291 1.413121 2.440996 0.000000 4.961231 6.583397 4.392790 5.196273 2.859377 5.160119 5.446915 6.643360 2.450345 2.452151 1.413943 1.413617 0.000000 2.709221 2.722182 1.111580 2.156667 2.138714 2.164251 3.511376 2.664083 2.606126 3.430977 4.005357 4.584373 4.819597 0.000000 4.663974 2.125373 2.178478 3.580369 2.644102 1.110424 4.107297 4.257230 3.716506 2.949938 4.715240 4.134926 4.892691 2.554807 0.000000 4.225769 2.036375 2.212524 2.879916 2.919942 1.102044 2.783394 3.612035 4.303770 2.905595 5.317761 4.262789 5.307146 3.094550 1.790702 0.000000 2.794956 4.365152 2.836725 2.206404 2.886524 3.399355 1.105626 3.512169 3.961786 2.761590 4.722241 3.770461 4.648180 3.852083 4.167453 2.928773 0.000000 2.645356 4.636793 3.550442 2.168673 4.141226 4.181825 1.103847 2.768494 5.045919 4.418650 5.995258 5.477135 6.186853 4.313076 5.183167 3.837809 1.786948 0.000000 3.442012 3.306035 2.943783 2.206318 3.747489 2.897352 1.104824 2.804176 4.997870 3.830244 6.026449 5.098126 6.073849 3.869228 3.905623 2.288207 1.795597 1.786343 0.000000 3.361978 2.395729 2.882767 2.187484 4.351949 2.979274 2.814811 1.101131 5.265364 5.158538 6.615961 6.530496 7.164640 3.044412 4.018544 3.241300 3.832591 3.163535 2.629261 0.000000 2.569368 4.076526 3.537879 2.166218 4.717665 4.262436 2.759114 1.103987 5.351450 5.604251 6.616849 6.823039 7.268909 3.665224 5.299173 4.464325 3.774951 2.527634 3.118411 1.804144 0.000000 2.605754 3.316235 2.802232 2.182416 4.117130 3.597702 3.501002 1.105055 4.557172 5.291984 5.939062 6.520100 6.800259 2.413631 4.437137 4.223822 4.360184 3.763309 3.832453 1.797833 1.783789 0.000000 0.993335 4.994875 2.645619 2.034764 2.473583 4.091473 2.668610 3.255527 2.578722 3.309401 3.461973 4.036249 4.105632 3.020809 4.702906 4.324792 2.576981 2.943995 3.707454 4.150817 3.496637 3.516921 0.000000 2.984507 5.002599 2.738638 3.479533 2.176692 4.066369 4.648901 4.406605 1.096023 3.431474 2.176277 3.913283 3.441253 2.357440 4.100468 4.792692 4.540957 5.298203 5.379464 5.124727 5.102490 4.079763 2.690145 0.000000 4.294685 4.122032 2.814456 3.534835 2.187551 2.722911 3.191350 4.878384 3.437881 1.095833 3.916604 2.167074 3.436506 3.814041 2.794823 2.260685 2.508116 4.193085 3.267363 4.945301 5.579551 5.450745 3.866987 4.346866 0.000000 4.814870 7.071238 4.731494 5.469529 3.457507 5.856788 6.208718 6.676250 2.176460 3.916801 1.095890 3.436586 2.180091 4.683708 5.633910 6.343690 5.681612 6.825171 6.999028 7.392796 7.267067 6.504271 4.080820 2.501573 5.012488 0.000000 5.713695 6.463366 4.764121 5.495214 3.455332 5.003886 5.199457 6.985649 3.913179 2.175017 3.436247 1.095915 2.179158 5.549493 4.753841 4.717381 4.230726 6.001184 5.532787 7.257106 7.599936 7.430030 4.932296 5.009167 2.485651 4.345749 0.000000 4.634333 0.990646 2.713488 3.467794 4.049409 2.020897 4.374945 3.158396 4.898841 4.872743 6.212733 6.190677 6.771808 2.472737 2.421556 2.870874 4.991642 5.188868 4.080934 2.629525 4.211193 3.060730 5.148055 4.766616 4.737729 6.969984 6.935399 0.000000 5.933417 7.652819 5.488401 6.254950 3.955012 6.220619 6.435061 7.712185 3.444662 3.445719 2.182622 2.182136 1.095638 5.891456 5.895148 6.325960 5.570822 7.121924 7.070030 8.251203 8.300813 7.861916 5.031727 4.347611 4.339368 2.516099 2.514471 7.840261 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:29OOCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s4;s5;s5;s9;s10;s11s12;s3;s6;s6;s7;s7;s7;s8;s8;s8;s1;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2814718 0.5255966 0.4655910 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= 6105 NPrTT= 30702 LenC2= 5816 LenP2D= 20028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.165038441342 -578.240166552508 -0.075128111166 -578.423806987720 -0.183640435212 -578.437781196939 -0.013974209219 -578.442851527019 -0.005070330080 -578.443412075989 -0.000560548971 -578.443438254348 -0.000026178359 -578.443441168428 -0.000002914080 -578.443552941292 -0.000111772864 -578.443553139238 -0.000000197946 -578.443553159270 -0.000000020032 -578.443553212606 -0.000000053336 -578.443553215022 -0.000000002416 -578.443553215198 -0.000000000176 -578.443553215233 -0.000000000035 -578.443553215232 0.000000000001 -578.443553215 16 5.754631413584e+02 -2.983014600210e+03 1.011633065635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.32D+02 6.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 4.33D+01 1.21D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 1.66D-01 5.44D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 3.35D-05 6.66D-04. 45 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 7.62D-09 7.52D-06. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 4.61D-13 6.18D-08. 1 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 3.27D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.527 3.200 98.355 -3.654 15.325 108.177 264.548 13.231 170.553 -9.760 50.117 204.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.800S Thu Mar 1 08:00:30 2018 -18.76336 -18.74550 -9.95869 -9.94859 -9.92454 -9.91590 -9.91489 -9.91465 -9.91408 -9.91392 -9.91210 -9.88156 -9.87081 -0.93010 -0.91475 -0.78707 -0.73174 -0.68890 -0.68233 -0.64864 -0.61799 -0.58561 -0.55141 -0.53563 -0.50218 -0.46750 -0.45935 -0.43759 -0.41847 -0.40481 -0.40087 -0.38520 -0.38328 -0.37861 -0.36584 -0.34134 -0.33597 -0.32952 -0.32381 -0.31856 -0.30745 -0.30278 -0.29681 -0.27420 -0.26560 -0.23558 -0.23038 -0.22273 -0.20840 -0.04794 -0.04730 0.03489 0.06184 0.07989 0.08038 0.09374 0.09899 0.11272 0.12164 0.12378 0.12612 0.13503 0.13686 0.14570 0.15190 0.15847 0.16962 0.17602 0.18643 0.18710 0.19853 0.20723 0.20835 0.22455 0.23416 0.23627 0.24986 0.27310 0.27683 0.28009 0.28631 0.29685 0.31893 0.32904 0.33226 0.33778 0.34343 0.35817 0.36287 0.36483 0.37659 0.38319 0.39097 0.39946 0.40500 0.41255 0.42271 0.43441 0.44055 0.45543 0.47520 0.48220 0.48681 0.50650 0.52109 0.53732 0.58139 0.60170 0.60864 0.62134 0.65344 0.66246 0.68446 0.68925 0.72470 0.75349 0.77976 0.81970 0.84696 0.86155 0.87125 0.90112 0.90985 0.91734 0.94028 0.94314 0.97421 0.98699 1.03227 1.05314 1.06367 1.06745 1.07504 1.10678 1.11707 1.14780 1.15767 1.17268 1.18478 1.21185 1.22685 1.26413 1.31591 1.33697 1.35481 1.40085 1.50573 1.68854 1.74633 22.31439 22.49332 22.54645 22.55752 22.56716 22.63078 22.65807 22.66778 22.67964 22.70719 22.77388 41.49513 41.54998 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 O O 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 -0.456739 -0.426752 -0.253167 0.302817 0.389540 -0.395484 -0.768385 -0.736063 -0.447779 -0.367151 -0.226440 -0.249746 -0.240026 0.208148 0.208337 0.219009 0.236957 0.239577 0.223809 0.247053 0.224956 0.212522 0.341142 0.259623 0.231690 0.229936 0.227550 0.333528 0.231537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.115596 -0.093225 -0.045019 0.302817 0.389540 0.031862 -0.068042 -0.051533 -0.188156 -0.135461 0.003496 -0.022196 -0.008488 0.00000 -8.52783936e-01 3.63636645e-01 -1.19577312e-01 1.59526694e+02 3.19981687e+00 9.83546467e+01 -3.65438813e+00 1.53250887e+01 1.08176605e+02 -15.9575 -11.6227 -0.0011 -0.0008 -0.0007 6.6972 39.5557 53.5943 84.2540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0875 53.5082 84.1827 106.2118 159.1499 209.7029 233.2043 247.6248 264.0350 290.7314 298.3978 308.5781 341.2112 369.8249 383.7206 407.3363 419.3005 443.1861 517.7853 537.6268 616.7760 629.5635 697.8061 708.0520 772.1635 825.8739 845.8461 856.3518 911.6489 921.4854 929.5527 959.5080 977.3124 989.7038 996.4796 1000.1677 1016.8390 1028.5420 1046.1793 1081.5103 1098.2278 1141.2982 1166.6643 1174.4286 1194.8528 1201.2736 1216.4583 1261.4108 1296.1563 1328.5169 1337.1065 1346.2904 1374.8690 1381.3253 1384.5890 1392.1645 1438.8706 1455.1936 1466.0160 1470.9393 1481.7090 1484.6429 1488.3318 1587.5657 1609.9861 2962.8483 2969.1601 2983.0332 2991.2075 3076.8250 3081.7786 3085.5383 3089.6846 3115.8755 3122.8206 3127.5553 3140.0344 3148.5385 3164.7027 3519.3191 3559.8444 3.4967 3.8941 3.4938 2.8611 2.3279 1.8584 1.8587 1.4168 2.5383 2.6410 2.6446 1.8214 2.1396 1.1869 2.2634 2.5803 3.0656 3.4672 3.0594 2.9390 6.3220 5.5679 3.5085 1.5623 2.0754 3.0651 2.9634 1.3378 1.7860 1.5400 1.4763 3.6180 1.3881 6.1510 1.3109 1.3360 1.8874 2.3445 2.6690 1.5409 1.6256 1.4505 1.8793 1.0928 1.1498 1.9443 2.6274 1.5511 1.2946 1.2850 1.4544 1.5218 1.2600 4.8730 1.2770 1.2164 2.1276 1.0612 1.0549 1.0752 1.9409 1.1326 1.0492 5.8252 6.0328 1.0811 1.0703 1.0357 1.0364 1.0989 1.0972 1.0969 1.0983 1.1002 1.0846 1.0876 1.0921 1.0964 1.1016 1.0653 1.0661 0.0031 0.0066 0.0146 0.0190 0.0347 0.0481 0.0596 0.0512 0.1043 0.1315 0.1387 0.1022 0.1468 0.0956 0.1964 0.2522 0.3175 0.4012 0.4833 0.5005 1.4170 1.3002 1.0066 0.4615 0.7291 1.2317 1.2492 0.5780 0.8745 0.7705 0.7516 1.9625 0.7811 3.5498 0.7669 0.7874 1.1498 1.4613 1.7211 1.0619 1.1552 1.1132 1.5071 0.8881 0.9672 1.6531 2.2907 1.4541 1.2814 1.3363 1.5320 1.6251 1.4033 5.4782 1.4424 1.3890 2.5953 1.3240 1.3357 1.3707 2.5107 1.4708 1.3694 8.6502 9.2132 5.5917 5.5594 5.4298 5.4636 6.1295 6.1396 6.1527 6.1771 6.2933 6.2320 6.2678 6.3440 6.4036 6.5004 7.7739 7.9600 1.9386 0.5743 0.6167 1.4880 4.2535 5.8881 2.5596 2.4126 13.6511 3.0959 1.0806 61.9399 105.0628 120.1586 35.0011 11.0366 9.9478 3.5014 45.4513 7.3416 0.4442 2.5217 4.5463 58.1134 29.7666 5.5926 11.6151 0.6501 15.7919 10.5261 2.0781 93.6299 0.2173 1.1138 0.2081 0.6418 4.5161 0.4877 12.0026 11.2381 47.4476 9.7834 47.1842 4.2636 0.5267 28.3481 27.3481 17.5527 4.3644 7.0222 16.4891 14.6683 25.0804 3.2284 37.1152 25.2834 10.2292 4.0086 5.8425 2.3398 14.3073 6.5462 13.2656 1.9929 4.7667 32.4150 52.4382 18.7283 20.1319 31.9779 1.0638 48.7472 25.1721 8.6521 3.8589 0.0378 17.4706 37.2485 18.6456 3.5409 8.7164 8 8 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 -0.09 0.03 0.18 0.03 -0.02 0.13 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.02 0.20 0.16 -0.02 -0.06 -0.10 -0.15 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