Gaussian 09 GINC-KIMIK2131 CBGUSER 000092976 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,9,14,15,10,12,11,13,5,7,6,8,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OCC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s2;s5;s6;s7;s8;s10s12;s11s13;s9;s5;s6;s7;s8;s1;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14786.inp" -scrdir="/scratch/" chk=000092976.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092976 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 2 21 3 4 9 5 7 6 8 10 17 11 18 12 19 13 20 16 14 22 15 23 14 24 15 25 26 27 28 1.4527 0.9731 1.4916 1.551 1.5037 1.3948 1.3949 1.3662 1.366 1.3947 1.086 1.3947 1.0841 1.3948 1.0867 1.3949 1.0837 1.2014 1.3948 1.0861 1.3949 1.0862 1.3948 1.0861 1.3947 1.0862 1.0861 1.0861 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 10 4 4 11 3 3 12 4 4 13 5 5 14 6 6 15 7 7 14 8 8 15 10 10 12 11 11 13 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 3 4 9 4 9 9 5 7 7 6 8 8 10 17 17 11 18 18 12 19 19 13 20 20 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 108.2162 110.3227 107.5181 103.0698 111.7385 114.8169 108.8165 119.9938 120.0124 119.9939 117.8336 117.8585 124.3079 120.0027 122.1944 117.7978 117.8438 123.2437 118.9119 120.001 121.4294 118.5657 117.8457 124.4863 117.6645 120.006 120.0295 119.9642 120.0055 120.0119 119.9826 120.0011 120.0168 119.9819 120.0036 120.0359 119.9603 119.9953 120.0021 120.0025 119.9935 120.0053 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 2 9 2 9 9 16 9 16 16 28 16 28 17 22 17 22 -1 -1 -2 -2 179.4592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.973 179.116 180.025 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 21 21 21 1 1 4 4 9 9 1 1 3 3 9 9 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 17 17 4 4 18 18 3 3 19 19 4 4 20 20 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 3 4 9 5 7 5 7 5 7 6 8 6 8 6 8 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 -46.9194 -168.9971 76.1369 145.9044 -34.0737 -94.542 85.4799 29.9951 -149.983 -170.9835 9.0233 67.8225 -112.1707 -60.0011 120.0057 179.9981 0.8418 -0.0238 -179.1802 179.9933 -0.7336 0.0152 179.2883 179.9962 0.2745 -0.0111 -179.7329 -179.9975 0.7008 0.0098 -179.2919 0.0218 -179.7919 179.2147 -0.599 0.0054 -179.9352 179.7395 -0.2011 -0.0046 179.8131 -179.2984 0.5193 -0.0028 -179.8477 179.3474 -0.4976 -0.0112 -179.9078 179.8027 -0.094 0.001 179.9704 179.9416 -0.089 0.0026 179.8992 -179.8152 0.0815 -0.0023 -179.9717 179.8428 -0.1266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6788 LenP2D= 23185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00295 0.00879 0.01557 0.01762 0.02104 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02175 0.02191 0.02237 0.02246 0.02282 0.02381 0.02426 0.02796 0.03396 0.07088 0.07730 0.07886 0.09158 0.12615 0.14683 0.15932 0.15979 0.15998 0.16000 0.16001 0.16001 0.16008 0.16017 0.16042 0.17119 0.19718 0.21721 0.21952 0.21998 0.22019 0.22102 0.22325 0.23728 0.24288 0.27863 0.31393 0.32599 0.34958 0.35247 0.35258 0.35262 0.35265 0.35270 0.35287 0.35301 0.35360 0.35539 0.36956 0.38048 0.40320 0.42226 0.42549 0.42862 0.44559 0.46099 0.46239 0.46417 0.46525 0.47246 0.49517 0.50882 0.51308 0.57861 1.05115 RFO step: Lambda=-1.14994010D-06. 1 2 3 0.00254328 0.00000449 0.00000000 0.00000493 0.00000282 0.00000282 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 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 2.82097 1.87530 2.91801 2.92398 2.80443 2.67303 2.68190 2.67598 2.67249 2.67375 2.06993 2.66725 2.07125 2.66340 2.06977 2.67108 2.06529 2.32814 2.66851 2.07075 2.67323 2.07076 2.67616 2.07060 2.67106 2.07104 2.07075 2.07098 2.03069 1.87767 1.89800 1.84310 1.89903 1.95371 1.96264 1.90284 2.14608 2.05479 2.08222 2.08952 2.10491 2.08802 2.09929 2.08745 2.09645 2.09896 2.09102 2.09316 2.10117 2.07838 2.10364 2.09424 2.07645 2.11240 2.09844 2.08917 2.09558 2.09698 2.08997 2.09623 2.09744 2.09152 2.09422 2.10125 2.08716 2.09477 2.08780 2.09764 2.09774 2.08686 2.09740 2.09892 3.16990 3.16146 3.12193 3.15591 -1.02426 -3.12378 1.11890 2.16996 -0.95689 -2.08358 1.07274 0.06561 -3.06125 2.85069 -0.33238 0.78808 -2.39499 -1.39457 1.70555 -3.12730 0.01421 -0.00066 3.14084 3.12615 -0.01330 -0.00127 -3.14072 3.10521 -0.04632 0.00469 3.13634 -3.11055 0.04537 -0.01039 -3.13766 0.00173 -3.14029 -3.13977 0.00139 0.00120 3.13880 -3.13045 0.00715 0.00213 -3.14049 3.14155 -0.00107 0.01029 -3.13409 3.13725 -0.00713 -0.00087 3.14134 3.14116 0.00019 -0.00137 3.13854 -3.13895 0.00095 -0.00105 3.13992 3.14157 -0.00064 -0.00438 3.13891 3.14002 0.00012 -0.00002 -0.00019 -0.00002 -0.00004 0.00004 -0.00021 0.00013 -0.00009 0.00000 0.00020 0.00002 0.00018 -0.00005 -0.00002 -0.00003 0.00013 -0.00001 0.00011 -0.00003 0.00000 0.00004 0.00000 0.00013 0.00000 0.00009 0.00000 0.00001 0.00000 -0.00002 -0.00008 0.00012 -0.00017 -0.00002 -0.00001 -0.00004 0.00010 0.00011 -0.00022 0.00011 -0.00001 -0.00013 0.00014 -0.00006 0.00006 -0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00000 0.00004 -0.00007 0.00010 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00006 -0.00006 -0.00007 -0.00004 -0.00006 0.00006 0.00007 -0.00007 -0.00007 0.00002 0.00003 0.00000 -0.00002 -0.00004 -0.00006 -0.00006 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00025 0.00028 0.00000 -0.00003 -0.00039 0.00019 -0.00001 -0.00021 0.00038 -0.00002 0.00019 -0.00011 -0.00011 -0.00004 0.00026 -0.00003 0.00005 -0.00011 0.00001 0.00007 0.00002 0.00024 0.00001 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00005 0.00006 -0.00067 -0.00009 -0.00010 0.00002 0.00072 0.00041 -0.00069 0.00027 -0.00006 -0.00033 0.00036 -0.00016 0.00033 -0.00017 -0.00019 0.00021 -0.00003 -0.00008 0.00005 0.00003 -0.00020 0.00049 -0.00029 -0.00004 0.00009 -0.00005 -0.00006 0.00017 -0.00012 -0.00011 0.00026 -0.00016 -0.00001 0.00020 -0.00019 0.00012 -0.00001 -0.00010 0.00010 -0.00003 -0.00006 -0.00053 -0.00069 -0.00068 -0.00113 -0.00709 -0.00663 -0.00708 -0.00445 -0.00335 -0.00529 -0.00420 -0.00439 -0.00330 0.00253 0.00285 0.00292 0.00324 0.00244 0.00276 0.00085 0.00110 -0.00027 -0.00002 -0.00062 -0.00023 0.00043 0.00082 0.00028 0.00015 -0.00002 -0.00014 -0.00060 -0.00081 -0.00027 -0.00048 -0.00004 -0.00027 -0.00029 -0.00052 0.00025 0.00020 0.00038 0.00033 -0.00029 -0.00036 -0.00069 -0.00076 0.00033 0.00015 0.00056 0.00037 0.00018 0.00018 0.00042 0.00042 -0.00019 -0.00017 -0.00014 -0.00012 -0.00002 -0.00002 0.00005 0.00006 -0.00010 -0.00012 0.00008 0.00006 0.00018 0.00002 -0.00022 0.00005 -0.00005 -0.00011 0.00011 -0.00018 0.00027 0.00002 0.00003 0.00013 -0.00001 0.00000 -0.00004 -0.00011 -0.00002 0.00000 -0.00001 -0.00001 -0.00010 -0.00002 0.00003 -0.00001 0.00012 -0.00002 -0.00001 -0.00001 -0.00002 -0.00023 0.00022 0.00011 -0.00001 -0.00039 -0.00007 0.00016 0.00032 -0.00043 0.00013 0.00029 -0.00022 -0.00007 -0.00011 0.00000 0.00011 0.00001 0.00006 -0.00007 -0.00004 -0.00021 0.00026 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00007 -0.00011 0.00004 -0.00008 0.00006 0.00002 0.00000 0.00005 -0.00005 0.00007 -0.00008 0.00002 -0.00005 0.00005 0.00000 -0.00051 0.00053 0.00029 0.00035 -0.00035 -0.00007 -0.00031 0.00766 0.00609 0.00770 0.00613 0.00756 0.00599 -0.00270 -0.00270 -0.00282 -0.00282 -0.00257 -0.00257 -0.00156 -0.00179 0.00002 -0.00020 0.00147 0.00154 -0.00004 0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00010 0.00004 0.00011 0.00005 0.00002 0.00009 0.00025 0.00032 -0.00011 0.00003 -0.00010 0.00004 0.00002 0.00024 -0.00006 0.00017 -0.00003 -0.00010 0.00003 -0.00004 -0.00005 -0.00011 -0.00012 -0.00018 0.00019 0.00015 0.00004 0.00000 0.00003 0.00009 -0.00019 -0.00013 -0.00012 -0.00008 -0.00005 -0.00001 0.00011 -0.00024 0.00006 0.00005 -0.00008 -0.00049 0.00030 -0.00019 0.00006 0.00041 0.00001 0.00032 -0.00012 -0.00012 -0.00008 0.00015 -0.00005 0.00005 -0.00011 0.00000 -0.00003 0.00000 0.00027 0.00000 0.00015 0.00000 0.00003 0.00001 -0.00003 -0.00018 0.00028 -0.00056 -0.00009 -0.00049 -0.00005 0.00089 0.00073 -0.00112 0.00040 0.00025 -0.00054 0.00030 -0.00028 0.00034 -0.00006 -0.00018 0.00027 -0.00009 -0.00012 -0.00016 0.00028 -0.00017 0.00050 -0.00033 0.00000 0.00011 -0.00011 0.00001 0.00006 -0.00007 -0.00018 0.00032 -0.00014 -0.00001 0.00025 -0.00023 0.00018 -0.00009 -0.00009 0.00004 0.00002 -0.00006 -0.00104 -0.00016 -0.00039 -0.00078 -0.00744 -0.00670 -0.00739 0.00321 0.00274 0.00241 0.00194 0.00316 0.00269 -0.00017 0.00015 0.00009 0.00042 -0.00014 0.00018 -0.00071 -0.00069 -0.00025 -0.00022 0.00084 0.00131 0.00039 0.00085 0.00024 0.00011 -0.00006 -0.00020 -0.00048 -0.00076 -0.00016 -0.00043 -0.00001 -0.00018 -0.00004 -0.00020 0.00014 0.00024 0.00028 0.00037 -0.00027 -0.00012 -0.00074 -0.00059 0.00030 0.00005 0.00059 0.00033 0.00013 0.00007 0.00030 0.00023 0.00000 -0.00002 -0.00010 -0.00012 0.00001 0.00007 -0.00014 -0.00007 -0.00022 -0.00020 0.00003 0.00005 2.82108 1.87506 2.91807 2.92403 2.80435 2.67254 2.68220 2.67579 2.67255 2.67416 2.06993 2.66757 2.07113 2.66329 2.06969 2.67123 2.06523 2.32819 2.66840 2.07076 2.67320 2.07076 2.67643 2.07061 2.67121 2.07104 2.07078 2.07099 2.03066 1.87749 1.89828 1.84254 1.89894 1.95322 1.96259 1.90372 2.14681 2.05367 2.08262 2.08977 2.10437 2.08832 2.09902 2.08778 2.09639 2.09878 2.09129 2.09307 2.10105 2.07821 2.10392 2.09408 2.07695 2.11207 2.09844 2.08927 2.09547 2.09700 2.09003 2.09615 2.09725 2.09185 2.09408 2.10124 2.08741 2.09453 2.08798 2.09755 2.09765 2.08691 2.09741 2.09886 3.16886 3.16130 3.12154 3.15513 -1.03171 -3.13048 1.11151 2.17317 -0.95416 -2.08117 1.07468 0.06878 -3.05855 2.85052 -0.33223 0.78817 -2.39457 -1.39472 1.70573 -3.12801 0.01352 -0.00091 3.14062 3.12699 -0.01200 -0.00088 -3.13987 3.10545 -0.04621 0.00463 3.13615 -3.11103 0.04462 -0.01055 -3.13809 0.00172 -3.14047 -3.13981 0.00118 0.00134 3.13904 -3.13017 0.00753 0.00186 -3.14062 3.14081 -0.00167 0.01059 -3.13405 3.13784 -0.00680 -0.00074 3.14141 3.14146 0.00042 -0.00137 3.13852 -3.13905 0.00083 -0.00104 3.13999 3.14143 -0.00072 -0.00460 3.13870 3.14005 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000061 0.009043 0.002543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.711765e-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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 2 21 3 4 9 5 7 6 8 10 17 11 18 12 19 13 20 16 14 22 15 23 14 24 15 25 26 27 28 1.4928 0.9924 1.5441 1.5473 1.484 1.4145 1.4192 1.4161 1.4142 1.4149 1.0954 1.4114 1.0961 1.4094 1.0953 1.4135 1.0929 1.232 1.4121 1.0958 1.4146 1.0958 1.4162 1.0957 1.4135 1.0959 1.0958 1.0959 1.0746 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 10 4 4 11 3 3 12 4 4 13 5 5 14 6 6 15 7 7 14 8 8 15 10 10 12 11 11 13 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 3 4 9 4 9 9 5 7 7 6 8 8 10 17 17 11 18 18 12 19 19 13 20 20 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 107.5826 108.7476 105.6019 108.8062 111.9394 112.4512 109.0245 122.9613 117.7308 119.3026 119.7205 120.6025 119.6346 120.2806 119.6018 120.1176 120.2614 119.8067 119.9295 120.3881 119.0823 120.5295 119.9913 118.9717 121.0317 120.2318 119.7005 120.0676 120.1484 119.7463 120.1049 120.1744 119.8355 119.99 120.393 119.5855 120.0213 119.6223 120.1859 120.1918 119.5686 120.1719 120.2594 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A44 A45 A46 2 9 2 9 16 9 16 28 16 17 22 17 -1 -1 -2 181.6216 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 181.1382 178.8732 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 21 21 21 1 1 4 4 9 9 1 1 3 3 9 9 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 17 17 4 4 18 18 3 3 19 19 4 4 20 20 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 3 4 9 5 7 5 7 5 7 6 8 6 8 6 8 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 -58.686 -178.9796 64.1082 124.3298 -54.826 -119.3805 61.4636 3.7593 -175.3965 163.3324 -19.0438 45.1535 -137.2227 -79.9032 97.7206 -179.181 0.814 -0.0378 179.9571 179.1151 -0.7622 -0.0727 -179.95 177.9156 -2.6537 0.2686 179.6993 -178.2212 2.5997 -0.5954 -179.7744 0.0993 -179.9256 -179.8956 0.0794 0.0685 179.8398 -179.3614 0.4099 0.1221 -179.9369 179.9977 -0.0614 0.5896 -179.5704 179.7514 -0.4086 -0.05 179.9856 179.975 0.0107 -0.0783 179.8249 -179.8488 0.0544 -0.0603 179.904 179.9988 -0.0368 -0.2507 179.8461 179.91 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,9,14,15,10,12,11,13,5,7,6,8,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OCC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s2;s5;s6;s7;s8;s10s12;s11s13;s9;s5;s6;s7;s8;s1;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452749 0.000000 2.416722 1.491605 0.000000 2.423304 1.550963 2.518734 0.000000 3.646314 2.500126 1.394841 3.383267 0.000000 3.685341 2.500155 3.103284 1.366227 3.452919 0.000000 2.801036 2.500419 1.394912 3.301293 2.415922 4.058666 0.000000 2.640436 2.500312 3.486874 1.366025 4.577740 2.415873 3.854775 0.000000 2.315108 1.503736 2.523679 2.484186 2.901533 2.985907 3.759237 3.515077 0.000000 4.770242 3.781833 2.415873 4.593520 1.394731 4.588400 2.789590 5.696531 4.269735 0.000000 4.780569 3.781856 4.384405 2.364712 4.741616 1.394736 5.151718 2.789575 4.280148 5.749307 0.000000 4.160075 3.782138 2.416015 4.533649 2.789648 5.060155 1.394848 5.133807 4.893281 2.415863 6.092130 0.000000 4.030548 3.782089 4.663899 2.364700 5.613993 2.789600 4.992779 1.394894 4.664859 6.667276 2.415809 6.153536 0.000000 4.976078 4.281363 2.789758 5.065122 2.415918 5.281672 2.415935 5.928927 5.098432 1.394846 6.353888 1.394818 6.901384 0.000000 4.917988 4.281368 5.028413 2.730405 5.681668 2.415943 5.546971 2.415946 4.974272 6.689960 1.394878 6.576153 1.394749 7.088010 0.000000 3.346940 2.705034 3.588900 3.533789 3.650648 3.790583 4.858623 4.535729 1.201404 4.949682 4.990554 5.897350 5.577740 5.935127 5.768722 0.000000 4.031664 2.744596 2.176936 3.510989 1.085980 3.308109 3.414290 4.833732 2.609464 2.130105 4.598064 3.874993 5.793483 3.384644 5.696833 3.069714 0.000000 4.109864 2.724654 3.040163 2.160075 2.935446 1.084144 4.188411 3.405464 2.866824 4.035821 2.140734 5.021465 3.873596 4.958643 3.390894 3.485897 2.536848 0.000000 2.529413 2.732084 2.169681 3.356061 3.410103 4.361916 1.086685 3.512619 4.118313 3.875985 5.322786 2.139171 4.652462 3.390801 5.444505 5.267338 4.330860 4.730263 0.000000 2.280547 2.746306 3.724099 2.171795 4.989900 3.412919 3.837916 1.083668 3.814698 6.065228 3.872554 5.159390 2.126904 6.135846 3.381569 4.845592 5.366827 4.324706 3.235577 0.000000 0.973083 1.985244 2.494046 3.266659 3.618298 4.439414 2.729650 3.589536 2.597790 4.603805 5.625792 3.943898 4.982722 4.735681 5.848956 3.492654 4.079449 4.701072 2.540212 3.172115 0.000000 5.725150 4.652852 3.400317 5.410753 2.154320 5.199580 3.875697 6.595536 4.903545 1.086111 6.307280 3.399880 7.499878 2.153729 7.374933 5.391668 2.444825 4.472122 4.962056 7.041337 5.546917 0.000000 5.766113 4.652750 5.117379 3.354524 5.224181 2.154180 5.941727 3.875736 4.985047 6.124290 1.086162 6.746951 3.399999 6.828137 2.153996 5.549773 4.948711 2.462173 6.226932 4.958657 6.570156 6.523141 0.000000 4.804559 4.653078 3.400341 5.320020 3.875722 5.927018 2.154262 5.714903 5.848378 3.399972 6.855689 1.086077 6.673251 2.153864 7.190491 6.881026 4.961001 5.989634 2.457832 5.612040 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85942 0.94173 0.92835 1.13829 1.30830 1.01019 0.34271 0.50350 0.29754 1.17438 0.81365 0.73980 0.67082 0.94416 0.88069 0.73321 0.09135 0.07965 0.01906 1.17432 0.81380 0.75501 0.37883 0.85949 0.85380 0.91375 -0.06318 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AuxInfo=1/0/N:16,9,14,15,10,12,11,13,5,7,6,8,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OCC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s2;s5;s6;s7;s8;s10s12;s11s13;s9;s5;s6;s7;s8;s1;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492793 0.000000 2.468709 1.544144 0.000000 2.421783 1.547303 2.562012 0.000000 3.619785 2.600373 1.414507 3.674599 0.000000 3.740901 2.563581 3.011210 1.416069 3.808403 0.000000 2.955655 2.537312 1.419201 3.107800 2.445397 3.492827 0.000000 2.713374 2.573349 3.765905 1.414220 4.990920 2.446577 4.062129 0.000000 2.420563 1.484039 2.517347 2.468512 2.887618 3.216463 3.817580 3.387764 0.000000 4.764186 3.891869 2.453784 4.844790 1.414887 4.798196 2.822576 6.153083 4.301481 0.000000 4.855269 3.865762 4.373742 2.451919 5.180543 1.411446 4.638384 2.826670 4.466924 6.071591 0.000000 4.277209 3.846511 2.454432 4.427354 2.824507 4.550111 1.409412 5.423557 4.970114 2.444688 5.614816 0.000000 4.115994 3.871795 4.921772 2.448747 6.101329 2.821008 5.076978 1.413473 4.593623 7.188097 2.443846 6.338903 0.000000 5.033734 4.382124 2.839134 5.154572 2.451112 5.115358 2.449169 6.338246 5.169378 1.412116 6.265832 1.416163 7.294827 0.000000 5.009898 4.382323 5.173706 2.835544 6.186408 2.449266 5.325037 2.453034 5.038910 7.160087 1.414612 6.428517 1.413466 7.270361 0.000000 3.479197 2.715636 3.613393 3.537706 3.628775 4.115251 4.976725 4.331104 1.231997 4.989312 5.251244 6.037268 5.425166 6.047340 5.821524 0.000000 3.920739 2.816738 2.175164 3.927650 1.095358 4.048871 3.437950 5.239021 2.505995 2.181061 5.414317 3.919863 6.353478 3.443343 6.432619 2.902954 0.000000 4.140084 2.756616 2.730794 2.179359 3.156413 1.096058 3.343065 3.439503 3.239273 4.020121 2.176522 4.167476 3.917033 4.460836 3.441627 4.053334 3.374561 0.000000 2.748961 2.701372 2.173674 2.921605 3.433543 3.499272 1.095276 3.527165 4.154863 3.917817 4.449855 2.180460 4.467079 3.445071 4.868214 5.376920 4.336584 3.673363 0.000000 2.302024 2.757486 4.052416 2.166050 5.317945 3.431111 4.325391 1.092904 3.521295 6.505437 3.919472 5.718705 2.187479 6.677962 3.448751 4.421608 5.554006 4.334014 3.710749 0.000000 0.992365 2.026874 2.614196 3.288392 3.504474 4.517099 3.163533 3.697715 2.620134 4.567161 5.725757 4.306862 5.104613 4.902299 5.972798 3.518385 3.759317 4.743440 3.168116 3.234327 0.000000 5.691110 4.774522 3.443552 5.753233 2.176934 5.611579 3.918363 7.100241 4.927944 1.095795 6.861860 3.439677 8.122694 2.178392 8.026145 5.402646 2.507446 4.729224 5.013590 7.466441 5.417113 0.000000 5.842015 4.736869 5.030128 3.442499 5.641452 2.174338 5.264539 3.922459 5.244279 6.380174 1.095801 6.048974 3.438869 6.567953 2.181044 5.937428 5.854656 2.502008 5.188716 5.015231 6.667378 7.071944 0.000000 4.957616 4.710456 3.445490 5.122347 3.920219 5.233080 2.173400 5.951777 5.943658 3.438435 6.133250 1.095716 6.751616 2.181137 6.839027 7.053888 5.015574 4.952277 2.510934 6.219003 5.025246 4.346741 6.535634 0.000000 4.726494 4.746331 5.862934 3.439010 7.093363 3.916946 5.942004 2.174547 5.435925 8.188741 3.438627 7.211257 1.095949 8.244749 2.179237 6.209613 7.344772 5.012964 5.216081 2.518036 5.700662 9.145205 4.347265 7.543513 0.000000 6.089310 5.477799 3.934928 6.213049 3.444654 6.088996 3.442216 7.383540 6.237120 2.179660 7.165107 2.183368 8.289419 1.095794 8.199833 7.067981 4.349389 5.386075 4.351887 7.731873 5.914810 2.512108 7.370816 2.514928 9.233428 0.000000 6.069482 5.478202 6.235438 3.931460 7.221670 3.442663 6.315136 3.446400 6.096249 8.143309 2.181859 7.349619 2.181764 8.204636 1.095917 6.817064 7.464705 4.347096 5.818630 4.357098 7.041914 8.990554 2.515054 7.681025 2.514045 9.088416 0.000000 4.475318 3.789761 4.631934 4.530460 4.468452 5.008280 6.016895 5.240581 2.306432 5.754038 6.046605 7.020917 6.244268 6.914340 6.602045 1.074594 3.589086 4.904040 6.448018 5.305594 4.439346 6.012118 6.659193 8.059002 6.976257 7.892376 7.538312 0.000000 0.8444127 0.3920831 0.3376392 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6753 LenP2D= 23044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.777775745071 -652.866476708748 -0.088700963677 -653.009306867912 -0.142830159164 -653.017254989643 -0.007948121731 -653.032968064811 -0.015713075168 -653.035791913684 -0.002823848873 -653.035905920419 -0.000114006735 -653.035915246617 -0.000009326199 -653.035917222703 -0.000001976086 -653.035902973649 0.000014249054 -653.035903214796 -0.000000241147 -653.035903178797 0.000000035999 -653.035903290113 -0.000000111316 -653.035903292051 -0.000000001938 -653.035903292242 -0.000000000191 -653.035903292298 -0.000000000055 -653.035903292283 0.000000000014 -653.035903292 17 6.506661670635e+02 -3.505284248574e+03 1.208674003784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22309735e-01 -1.88688779e-01 -2.99221271e-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 8 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 0.014967266 -0.011883593 0.019267902 0.024090698 0.030099452 -0.002046872 -0.001967182 0.006684798 -0.007712122 -0.050898445 0.032661964 0.021710094 -0.004305149 0.001415300 -0.012431147 0.011012896 -0.008277437 -0.030019680 0.000589509 -0.007674721 0.011701819 0.024120286 -0.016103371 0.023018233 -0.008988503 -0.067706060 0.015042243 -0.004620327 0.000155424 -0.008177461 0.002765081 -0.002470121 -0.014291086 -0.003148386 -0.006324045 0.005409744 0.009844797 -0.006483550 0.006109179 -0.011974215 -0.006833417 -0.003049834 0.011956851 -0.007367057 -0.002585434 0.002053525 0.051201128 -0.023119488 0.004641423 0.006648509 -0.000276148 -0.006090594 0.003859296 -0.002252127 0.005316606 0.001618658 0.003886209 -0.007345385 0.006309232 0.002519059 -0.013435798 0.007369643 0.005470802 -0.003027050 0.001192794 -0.005632635 0.001547252 -0.001329917 -0.006400213 -0.002210544 -0.004254756 0.004404222 0.004282428 -0.002273855 0.004578679 -0.005832847 -0.003320128 -0.001368043 0.005593769 -0.003444373 -0.001925889 0.001062036 0.006530204 -0.001830007 0.067706060 0.015103763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.047536615760 -653.054840007480 -0.007303391720 -653.054825974757 0.000014032723 -653.054862745212 -0.000036770456 -653.054876123714 -0.000013378501 -653.055020744457 -0.000144620743 -653.055020833979 -0.000000089522 -653.055020966544 -0.000000132565 -653.055021190064 -0.000000223520 -653.055021231771 -0.000000041707 -653.055021234601 -0.000000002830 -653.055021234673 -0.000000000072 -653.055021234688 -0.000000000015 -653.055021235 13 6.495824355657e+02 -3.472524564569e+03 1.192992923221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 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 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 -18.771495 -9.998312 -9.922533 -9.919116 -9.917378 -9.912785 -9.911785 -9.911259 -9.910529 -9.910087 -9.908468 -9.903850 -9.903521 -9.903012 -9.902590 -9.898568 -0.940988 -0.787079 -0.773845 -0.728422 -0.683434 -0.678188 -0.674018 -0.670183 -0.620929 -0.555482 -0.550615 -0.539075 -0.526490 -0.494105 -0.476424 -0.459659 -0.456587 -0.426234 -0.411986 -0.397077 -0.393036 -0.386996 -0.380690 -0.376717 -0.368919 -0.331189 -0.325113 -0.318356 -0.313562 -0.305646 -0.300676 -0.291160 -0.262565 -0.248431 -0.240766 -0.231332 -0.224385 -0.221702 -0.214385 -0.052660 -0.045011 -0.039305 -0.032584 -0.009551 0.007079 0.059852 0.084052 0.086528 0.096272 0.100695 0.107150 0.122100 0.131818 0.134705 0.137171 0.140187 0.150323 0.153799 0.161312 0.171408 0.178708 0.189671 0.199420 0.208124 0.219538 0.228636 0.243602 0.250370 0.253138 0.266921 0.271157 0.277548 0.278287 0.285314 0.296995 0.302648 0.316968 0.323188 0.340909 0.345857 0.349006 0.352447 0.357043 0.362269 0.365228 0.370414 0.376239 0.383519 0.388930 0.399935 0.406332 0.408730 0.421404 0.427102 0.430077 0.434681 0.451126 0.460054 0.463647 0.473053 0.486840 0.500138 0.508998 0.529881 0.544662 0.561561 0.574361 0.592220 0.593459 0.608370 0.624282 0.628084 0.633231 0.643044 0.651185 0.666879 0.681515 0.712762 0.734379 0.752317 0.781491 0.794583 0.836164 0.859630 0.881064 0.902569 0.911353 0.920917 0.933972 0.945559 0.954986 0.963979 0.977004 0.993227 1.039037 1.051526 1.059472 1.074955 1.116259 1.130123 1.166234 1.194251 1.230867 1.258750 1.292276 1.308631 1.338730 1.373755 1.406305 1.491670 1.505760 1.767392 22.272160 22.377881 22.466396 22.553049 22.559004 22.564977 22.572210 22.646484 22.652634 22.677981 22.690515 22.717056 22.756340 22.776363 22.789346 41.547454 29.117330 15.959029 15.954069 15.949236 15.954595 15.955883 15.955943 15.955787 15.955727 15.954397 15.954335 15.955757 15.955914 15.954636 15.955951 15.954562 2.471826 1.544262 1.499615 1.667499 1.679969 1.647070 1.675267 1.621880 1.715406 1.428084 1.464965 1.499480 1.527281 1.430000 1.098766 1.119935 1.401762 1.384346 1.398788 1.416263 1.377665 1.331614 1.374474 1.190168 1.203116 1.114775 1.450076 1.120717 1.521410 1.369259 1.434347 1.585692 1.430516 1.280797 1.607370 1.141820 1.641168 1.148728 1.331891 1.513396 1.392379 1.412173 1.419378 1.553937 1.455398 1.416779 1.636814 1.507802 1.424949 1.223246 1.314910 1.171068 1.173921 1.146353 1.220764 1.311834 1.322084 1.392817 1.713383 1.529681 1.570418 1.092732 1.380506 1.589248 1.430986 0.968506 1.255934 1.225416 1.226595 1.248382 1.419868 1.352740 1.582068 1.515191 1.476068 1.511738 1.425033 1.463620 1.609697 1.415936 1.512857 1.689349 2.005349 1.710021 1.729872 1.605887 1.527432 1.586995 1.503892 1.868292 1.524251 1.926022 1.876492 2.048592 1.712088 2.117165 1.943590 1.716245 1.619758 1.899998 2.116682 2.097938 2.324521 2.020512 1.791736 1.697650 1.743323 2.192031 2.121310 2.553740 2.455139 2.671808 2.986231 1.715492 2.183913 1.946997 1.895160 2.868566 2.776568 2.379017 2.441584 2.752066 2.910529 3.254564 2.765910 2.912179 2.924868 2.931105 2.937119 2.883409 3.033777 2.960276 2.874706 2.856653 3.053707 3.056439 3.036265 2.839104 2.689123 2.624140 2.558590 2.556957 2.760660 2.825274 2.912268 3.126182 2.833941 3.365449 2.911763 2.927958 2.936950 5.081552 57.404686 57.406128 57.372581 57.407390 57.405950 57.406652 57.405828 57.400880 57.395533 57.396012 57.398063 57.394439 57.426840 57.379637 57.396982 105.845467 6.495824355657D+02 PT2677.900S 2017-06-19T15:55:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.462341 -0.146759 0.416034 0.450067 -0.412478 -0.395282 -0.432725 -0.403292 0.274174 -0.241155 -0.242752 -0.223017 -0.229546 -0.244895 -0.250121 -0.552498 0.250831 0.245014 0.273629 0.292613 0.354656 0.233130 0.230691 0.233621 0.231315 0.235352 0.231928 0.283808 0.00000 -9.91278 -9.91178 -9.91126 -9.91053 -9.91009 -9.90847 -9.90385 -9.90352 -9.90301 -9.90259 -9.89857 -0.94099 -0.78708 -0.77384 -0.72842 -0.68343 -0.67819 -0.67402 -0.67018 -0.62093 -0.55548 -0.55062 -0.53908 -0.52649 -0.49410 -0.47642 -0.45966 -0.45659 -0.42623 -0.41199 -0.39708 -0.39304 -0.38700 -0.38069 -0.37672 -0.36892 -0.33119 -0.32511 -0.31836 -0.31356 -0.30565 -0.30068 -0.29116 -0.26256 -0.24843 -0.24077 -0.23133 -0.22438 -0.22170 -0.21439 -0.05266 -0.04501 -0.03931 -0.03258 -0.00955 0.00708 0.05985 0.08405 0.08653 0.09627 0.10069 0.10715 0.12210 0.13182 0.13471 0.13717 0.14019 0.15032 0.15380 0.16131 0.17141 0.17871 0.18967 0.19942 0.20812 0.21954 0.22864 0.24360 0.25037 0.25314 0.26692 0.27116 0.27755 0.27829 0.28531 0.29699 0.30265 0.31697 0.32319 0.34091 0.34586 0.34901 0.35245 0.35704 0.36227 0.36523 0.37041 0.37624 0.38352 0.38893 0.39993 0.40633 0.40873 0.42140 0.42710 0.43008 0.43468 0.45113 0.46005 0.46365 0.47305 0.48684 0.50014 0.50900 0.52988 0.54466 0.56156 0.57436 0.59222 0.59346 0.60837 0.62428 0.62808 0.63323 0.64304 0.65119 0.66688 0.68151 0.71276 0.73438 0.75232 0.78149 0.79458 0.83616 0.85963 0.88106 0.90257 0.91135 0.92092 0.93397 0.94556 0.95499 0.96398 0.97700 0.99323 1.03904 1.05153 1.05947 1.07495 1.11626 1.13012 1.16623 1.19425 1.23087 1.25875 1.29228 1.30863 1.33873 1.37376 1.40630 1.49167 1.50576 1.76739 22.27216 22.37788 22.46640 22.55305 22.55900 22.56498 22.57221 22.64648 22.65263 22.67798 22.69052 22.71706 22.75634 22.77636 22.78935 41.54745 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 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85935 0.94788 0.93338 1.16320 1.27101 0.98809 0.37492 0.47297 0.30878 1.17443 0.81365 0.73747 0.66700 0.92543 0.88128 0.72671 0.10559 0.08530 0.02181 1.17440 0.81386 0.75083 0.43172 0.85450 0.88005 0.84960 -0.04662 -0.11352 0.04923 1.17440 0.81392 0.75361 0.41976 0.86502 0.80800 0.90813 -0.08322 0.08541 -0.12367 1.17438 0.81399 0.75080 0.57404 0.87553 0.90547 0.83325 0.08397 0.21545 0.19081 1.17438 0.81401 0.75196 0.54955 0.90906 0.80769 0.89920 0.13413 0.16628 0.16379 1.17438 0.81400 0.75315 0.54925 0.89435 0.87430 0.84343 0.11712 0.10973 0.22612 1.17438 0.81404 0.75284 0.55912 0.87697 0.81100 0.92547 0.04627 0.19406 0.23299 1.17454 0.81378 0.76015 0.24422 0.79478 0.92324 0.82584 0.14332 -0.06735 0.12830 1.17441 0.81413 0.75484 0.52562 0.88401 0.87974 0.84117 0.11900 0.03775 0.19530 1.17441 0.81414 0.75520 0.52478 0.88445 0.81121 0.90977 0.01049 0.20163 0.14173 1.17441 0.81414 0.75469 0.53222 0.87600 0.89724 0.83276 0.03622 0.17503 0.13696 1.17442 0.81414 0.75447 0.52692 0.89881 0.80477 0.90034 0.12754 0.15644 0.06139 1.17443 0.81415 0.75588 0.53972 0.89149 0.88131 0.82720 0.15613 0.07708 0.12316 1.17443 0.81416 0.75556 0.53704 0.90107 0.81077 0.88927 0.13731 0.20486 0.01998 1.17452 0.81404 0.74162 0.58475 0.79968 0.94576 0.80858 0.25333 0.18055 0.23346 0.51302 0.23297 0.51514 0.23659 0.51318 0.22218 0.51137 0.20361 0.48478 0.16332 0.51587 0.25674 0.51612 0.25872 0.51580 0.25558 0.51616 0.25850 0.51576 0.25434 0.51603 0.25690 0.49881 0.21693 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 O 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 -0.451981 -0.138660 0.355965 0.378639 -0.417709 -0.370049 -0.355828 -0.387158 0.259179 -0.225976 -0.227820 -0.229662 -0.219235 -0.240555 -0.244437 -0.536295 0.254009 0.248267 0.264641 0.285018 0.351905 0.227390 0.225156 0.228621 0.225334 0.229907 0.227076 0.284257 0.00000 -5.18449784e-01 4.18571825e-02 -3.35982353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3178 0.1064 -0.8540 1.5739 -84.1610 -84.8503 -89.7129 -2.0842 1.2084 -1.3917 2.0804 1.3911 -3.4715 -2.0842 1.2084 -1.3917 3.7446 38.0939 0.1165 -7.2998 -29.4505 -5.4787 -0.3287 4.7832 -8.9552 4.8590 -2835.6318 -1007.5709 -616.8697 -0.6938 17.2685 71.0467 -90.6627 -102.9146 0.0146 -662.1045 -569.6429 -274.6379 6.9524 -69.3948 -21.8468 0 -653.0550212 8.833E-9 1.115E-4 1.5467262,1.0342445,-2.5809707,-1.5495489,0.898405,-1.0347152 C01 [X(C15H12O1)] -0.5184498 0.0418572 -0.3359824 @ -0.000071985 -0.000063919 0.000085611 -0.000066058 0.000000816 -0.000044776 -0.000204169 0.000201830 -0.000403539 0.000104545 -0.000259619 -0.000026813 0.000336710 0.000054615 0.000216660 -0.000297511 0.000193470 0.000044453 0.000074062 -0.000135410 0.000129838 -0.000229036 0.000253833 0.000077194 -0.000021706 -0.000026411 0.000092132 -0.000168811 -0.000129026 -0.000051998 0.000114328 -0.000079717 -0.000042957 0.000126439 -0.000073133 0.000125994 0.000080881 0.000003971 0.000087251 -0.000034224 0.000101149 -0.000074336 0.000045141 -0.000036672 -0.000067126 0.000036119 0.000097092 -0.000082798 -0.000029294 0.000008538 -0.000028028 0.000026000 -0.000062708 0.000041219 -0.000025764 0.000052665 0.000020584 0.000063171 -0.000022277 0.000009087 0.000194983 -0.000012965 -0.000099542 -0.000021071 -0.000016307 0.000013134 0.000017490 -0.000002093 -0.000001801 -0.000022357 -0.000010414 -0.000013747 0.000023316 -0.000017819 -0.000022644 -0.000010393 -0.000013157 0.000000569 0.000001926 -0.000000073 0.000006958 -0.000042732 -0.000006258 0.000009423 196.15989999999994 AuxInfo=1/0/N:16,9,14,15,10,12,11,13,5,7,6,8,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OCC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s2;s5;s6;s7;s8;s10s12;s11s13;s9;s5;s6;s7;s8;s1;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092976 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,9,14,15,10,12,11,13,5,7,6,8,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OCC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s2;s5;s6;s7;s8;s10s12;s11s13;s9;s5;s6;s7;s8;s1;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12635.inp" -scrdir="/scratch/" chk=000092976-Freq.chk nprocshared=8 mem=31GB #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 000092976 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000381 0.000116 0.106559 0.032627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.579162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.8942290936 184 432 184 55 55 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 28 28 28 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 0 196.15989999999994 AuxInfo=1/0/N:16,9,14,15,10,12,11,13,5,7,6,8,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OCC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s2;s5;s6;s7;s8;s10s12;s11s13;s9;s5;s6;s7;s8;s1;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492793 0.000000 2.468709 1.544144 0.000000 2.421783 1.547303 2.562012 0.000000 3.619785 2.600374 1.414507 3.674599 0.000000 3.740901 2.563580 3.011209 1.416069 3.808403 0.000000 2.955654 2.537312 1.419202 3.107800 2.445397 3.492827 0.000000 2.713374 2.573348 3.765904 1.414220 4.990920 2.446577 4.062129 0.000000 2.420563 1.484038 2.517346 2.468512 2.887618 3.216463 3.817580 3.387763 0.000000 4.764185 3.891869 2.453784 4.844789 1.414887 4.798196 2.822577 6.153082 4.301481 0.000000 4.855268 3.865761 4.373741 2.451919 5.180544 1.411446 4.638384 2.826670 4.466923 6.071592 0.000000 4.277208 3.846511 2.454432 4.427353 2.824506 4.550111 1.409412 5.423557 4.970114 2.444688 5.614816 0.000000 4.115995 3.871795 4.921772 2.448747 6.101329 2.821008 5.076978 1.413474 4.593623 7.188097 2.443845 6.338903 0.000000 5.033733 4.382124 2.839134 5.154571 2.451111 5.115357 2.449169 6.338245 5.169378 1.412116 6.265832 1.416163 7.294827 0.000000 5.009898 4.382322 5.173705 2.835544 6.186408 2.449266 5.325036 2.453034 5.038909 7.160087 1.414611 6.428517 1.413465 7.270360 0.000000 3.479197 2.715637 3.613393 3.537706 3.628776 4.115251 4.976725 4.331104 1.231997 4.989312 5.251244 6.037267 5.425166 6.047339 5.821524 0.000000 3.920739 2.816738 2.175164 3.927650 1.095358 4.048871 3.437950 5.239021 2.505995 2.181061 5.414317 3.919863 6.353478 3.443342 6.432619 2.902954 0.000000 4.140084 2.756614 2.730793 2.179358 3.156413 1.096057 3.343065 3.439503 3.239272 4.020121 2.176522 4.167476 3.917032 4.460836 3.441627 4.053334 3.374561 0.000000 2.748960 2.701371 2.173674 2.921604 3.433543 3.499272 1.095275 3.527165 4.154863 3.917817 4.449855 2.180460 4.467079 3.445070 4.868213 5.376920 4.336584 3.673362 0.000000 2.302024 2.757486 4.052416 2.166050 5.317945 3.431111 4.325391 1.092903 3.521295 6.505437 3.919471 5.718704 2.187479 6.677961 3.448750 4.421608 5.554006 4.334013 3.710749 0.000000 0.992365 2.026875 2.614196 3.288392 3.504474 4.517098 3.163533 3.697714 2.620133 4.567161 5.725757 4.306861 5.104613 4.902298 5.972798 3.518385 3.759317 4.743439 3.168115 3.234327 0.000000 5.691110 4.774523 3.443553 5.753233 2.176934 5.611579 3.918364 7.100241 4.927945 1.095796 6.861860 3.439677 8.122695 2.178392 8.026146 5.402646 2.507447 4.729224 5.013590 7.466442 5.417114 0.000000 5.842015 4.736868 5.030127 3.442498 5.641452 2.174338 5.264538 3.922460 5.244279 6.380174 1.095801 6.048974 3.438869 6.567952 2.181045 5.937428 5.854656 2.502008 5.188716 5.015231 6.667378 7.071944 0.000000 4.957616 4.710456 3.445490 5.122346 3.920219 5.233080 2.173400 5.951777 5.943658 3.438435 6.133250 1.095717 6.751616 2.181137 6.839027 7.053888 5.015574 4.952277 2.510934 6.219003 5.025246 4.346742 6.535634 0.000000 4.726494 4.746330 5.862934 3.439010 7.093363 3.916946 5.942004 2.174547 5.435925 8.188741 3.438626 7.211256 1.095949 8.244748 2.179237 6.209613 7.344772 5.012963 5.216081 2.518036 5.700662 9.145205 4.347265 7.543512 0.000000 6.089310 5.477799 3.934928 6.213049 3.444654 6.088996 3.442217 7.383540 6.237121 2.179660 7.165107 2.183368 8.289420 1.095795 8.199832 7.067981 4.349390 5.386075 4.351887 7.731873 5.914810 2.512108 7.370816 2.514928 9.233428 0.000000 6.069482 5.478201 6.235438 3.931459 7.221670 3.442663 6.315136 3.446400 6.096249 8.143309 2.181858 7.349618 2.181764 8.204635 1.095918 6.817064 7.464705 4.347096 5.818629 4.357097 7.041914 8.990554 2.515054 7.681025 2.514045 9.088415 0.000000 4.475319 3.789761 4.631934 4.530461 4.468452 5.008279 6.016895 5.240580 2.306433 5.754038 6.046606 7.020917 6.244268 6.914340 6.602045 1.074594 3.589086 4.904040 6.448018 5.305594 4.439346 6.012118 6.659193 8.059002 6.976258 7.892377 7.538313 0.000000 C15H12O 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 0 196.15989999999994 AuxInfo=1/0/N:16,9,14,15,10,12,11,13,5,7,6,8,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OCC3C3C3C3C3C3C2C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s2;s5;s6;s7;s8;s10s12;s11s13;s9;s5;s6;s7;s8;s1;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8444128 0.3920831 0.3376392 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= 7260 NPrTT= 37500 LenC2= 6753 LenP2D= 23044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.822315238931 -652.893598343425 -0.071283104494 -653.017865352507 -0.124267009081 -652.723687426944 0.294177925563 -653.023147972968 -0.299460546024 -653.054804043825 -0.031656070857 -653.054972081055 -0.000168037230 -653.055000964651 -0.000028883596 -653.055004913758 -0.000003949107 -653.054920900278 0.000084013480 -653.054921256506 -0.000000356228 -653.054921325944 -0.000000069437 -653.054921509538 -0.000000183595 -653.054921553483 -0.000000043945 -653.054921555616 -0.000000002132 -653.054921555755 -0.000000000139 -653.054921555766 -0.000000000011 -653.054921555785 -0.000000000018 -653.054921556 18 6.495830454528e+02 -3.472525563253e+03 1.192993367151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137484. IVT= 123054 IEndB= 123054 NGot= 4160749568 MDV= 4015777805 LenX= 4015777805 LenY= 4015743508 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022773. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 3.10D+02 8.38D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 7.04D+01 1.16D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 8.68D-01 1.31D-01. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 2.99D-04 1.47D-03. 64 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 5.48D-08 3.19D-05. 10 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 7.32D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 1.47D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.372 -1.941 150.383 16.997 -8.791 128.016 313.514 -5.033 285.535 55.794 -26.656 269.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1177.500S 2017-06-19T15:58:04.000+02:00 -18.77150 -9.99831 -9.92251 -9.91911 -9.91737 -9.91279 -9.91177 -9.91124 -9.91051 -9.91007 -9.90845 -9.90385 -9.90351 -9.90301 -9.90259 -9.89857 -0.94099 -0.78706 -0.77384 -0.72842 -0.68343 -0.67819 -0.67402 -0.67018 -0.62093 -0.55548 -0.55061 -0.53907 -0.52649 -0.49410 -0.47639 -0.45966 -0.45659 -0.42623 -0.41198 -0.39707 -0.39304 -0.38700 -0.38069 -0.37672 -0.36892 -0.33118 -0.32511 -0.31835 -0.31356 -0.30564 -0.30067 -0.29116 -0.26256 -0.24843 -0.24077 -0.23133 -0.22438 -0.22171 -0.21438 -0.05266 -0.04501 -0.03931 -0.03258 -0.00955 0.00708 0.05985 0.08406 0.08653 0.09630 0.10072 0.10716 0.12210 0.13182 0.13470 0.13718 0.14019 0.15033 0.15380 0.16132 0.17142 0.17871 0.18967 0.19941 0.20814 0.21953 0.22862 0.24362 0.25038 0.25317 0.26693 0.27120 0.27757 0.27830 0.28536 0.29702 0.30271 0.31698 0.32321 0.34089 0.34582 0.34900 0.35247 0.35705 0.36229 0.36525 0.37041 0.37628 0.38355 0.38898 0.39995 0.40632 0.40872 0.42141 0.42710 0.43013 0.43470 0.45112 0.46009 0.46368 0.47306 0.48690 0.50014 0.50902 0.52989 0.54471 0.56160 0.57446 0.59225 0.59350 0.60838 0.62428 0.62810 0.63325 0.64311 0.65121 0.66686 0.68148 0.71277 0.73439 0.75237 0.78153 0.79461 0.83620 0.85966 0.88110 0.90258 0.91137 0.92090 0.93398 0.94556 0.95500 0.96398 0.97700 0.99325 1.03905 1.05152 1.05948 1.07498 1.11631 1.13012 1.16623 1.19424 1.23087 1.25875 1.29227 1.30863 1.33873 1.37373 1.40630 1.49169 1.50576 1.76742 22.27217 22.37789 22.46640 22.55307 22.55901 22.56499 22.57222 22.64650 22.65264 22.67800 22.69052 22.71706 22.75634 22.77638 22.78935 41.54745 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 O 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 -0.452038 -0.138439 0.356075 0.378838 -0.417666 -0.370254 -0.355858 -0.387339 0.258939 -0.225932 -0.227814 -0.229627 -0.219256 -0.240633 -0.244457 -0.536215 0.254013 0.248273 0.264604 0.285107 0.351903 0.227381 0.225177 0.228585 0.225344 0.229923 0.227106 0.284261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.100135 -0.138439 0.356075 0.378838 -0.163653 -0.121981 -0.091254 -0.102232 0.258939 0.001450 -0.002637 -0.001043 0.006088 -0.010710 -0.017352 -0.251955 0.00000 -5.44396116e-01 -3.99235932e-03 -2.94546830e-01 1.84372212e+02 -1.94115135e+00 1.50382788e+02 1.69972818e+01 -8.79080018e+00 1.28015676e+02 -16.9320 -5.3901 -0.0007 -0.0007 -0.0005 7.3322 21.4349 35.6551 64.1687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0870 35.4896 64.1560 97.5162 123.7739 189.3301 211.0496 230.4277 283.2620 302.8061 337.9883 377.1451 400.4874 402.1580 404.7375 436.2006 501.9535 538.2491 592.0747 614.7174 615.8988 630.3443 640.2847 661.2052 686.7142 704.0772 705.7439 765.4359 774.9710 856.7195 859.4494 873.4463 924.1307 931.9988 943.3420 982.1702 983.5687 990.2571 990.7408 997.3726 999.7751 1012.8721 1027.3775 1032.9188 1083.4463 1091.7002 1150.3406 1171.8314 1172.3077 1187.1126 1189.2857 1198.4457 1290.6774 1318.0605 1322.0003 1381.1677 1384.3264 1434.9010 1436.0206 1477.5719 1479.2315 1591.1738 1594.8569 1608.7843 1612.0402 2128.5724 3123.3017 3124.7862 3132.1815 3133.7129 3144.7706 3145.2998 3153.6695 3160.5734 3165.9433 3179.8787 3426.5888 3551.2423 3.9661 3.8876 4.8564 4.4965 4.3270 3.9955 4.6696 4.7289 4.7730 1.6201 2.3274 5.7152 3.4264 3.1457 3.4214 6.4831 4.5777 3.6999 5.8275 6.3060 6.3950 2.0252 2.1418 1.2513 6.5164 1.7895 1.7711 1.8035 1.9444 1.2575 1.2480 3.4943 2.3437 1.5808 2.2779 1.3908 1.3926 5.7374 6.1436 1.3685 1.3145 4.3864 2.1788 2.2832 1.5709 1.6908 2.0144 1.0604 1.0544 1.2029 1.1811 2.9555 1.6514 1.3137 1.3507 8.8927 9.6295 2.2214 2.2194 2.2022 2.2539 6.2469 6.4340 6.0178 6.0570 6.0390 1.0847 1.0847 1.0887 1.0879 1.0941 1.0922 1.0961 1.0992 1.1014 1.0955 1.1589 1.0660 0.0010 0.0029 0.0118 0.0252 0.0391 0.0844 0.1225 0.1479 0.2256 0.0875 0.1566 0.4790 0.3238 0.2997 0.3302 0.7268 0.6796 0.6315 1.2036 1.4040 1.4292 0.4741 0.5173 0.3223 1.8105 0.5227 0.5197 0.6226 0.6880 0.5438 0.5431 1.5707 1.1793 0.8090 1.1943 0.7905 0.7938 3.3148 3.5530 0.8021 0.7741 2.6513 1.3550 1.4352 1.0865 1.1873 1.5705 0.8579 0.8538 0.9988 0.9843 2.5010 1.6209 1.3447 1.3909 9.9949 10.8725 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