Gaussian 09 GINC-KIMIK2029 CBGUSER 000277116 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1594999999998 0 1 AuxInfo=1/0/N:17,21,13,19,15,20,11,18,10,14,12,16,5,6,8,7,9,1,2,3,4/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:30O1O1O1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s5s6;s3s4;s5;s10;s7s11;s10;s6;s12;s9;s13s15;s14s16;s14;s16;s19s20;s11;s13;s15;s17;s18;s19;s20;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9077.inp" -scrdir="/scratch/" chk=000277116.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 000277116 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 7 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 7 7 9 9 8 10 29 8 14 12 16 11 13 12 22 15 17 23 18 19 17 24 18 20 25 26 21 27 21 28 30 1.2187 1.2198 1.2195 1.2198 1.3527 1.429 1.031 1.2722 1.4353 1.4891 1.4843 1.4067 1.4125 1.3994 1.0949 1.398 1.393 1.0937 1.4046 1.4133 1.4005 1.0949 1.4003 1.4013 1.093 1.0969 1.3947 1.094 1.3984 1.0956 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 8 1 1 2 5 3 3 4 5 5 11 10 10 12 7 7 11 10 10 17 6 6 18 12 12 17 9 9 18 13 13 15 14 14 16 14 14 21 16 16 21 19 19 20 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 29 29 14 2 12 12 6 4 16 16 11 13 13 12 22 22 11 15 15 17 23 23 18 19 19 17 24 24 18 20 20 15 25 25 16 26 26 21 27 27 21 28 28 20 30 30 118.4873 122.5045 119.0081 117.9683 125.0967 117.4689 117.4344 114.4086 124.9629 117.4782 117.5589 117.0151 122.5616 120.4233 118.3013 122.0937 119.605 118.5727 119.3097 122.1176 119.6502 120.2097 120.1401 125.4355 114.2736 120.2909 118.6546 120.2956 121.0498 118.9372 119.2977 121.7651 120.8529 119.6535 119.4936 118.5583 121.3698 120.0719 119.8338 119.4958 120.6703 118.9527 120.0125 121.0348 120.5992 119.8044 119.5964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 29 8 8 29 29 14 8 8 1 1 2 2 3 3 4 4 5 5 13 13 5 5 11 11 10 10 22 22 7 7 11 11 10 10 23 23 6 6 19 19 6 6 18 18 12 12 24 24 9 9 20 20 9 9 18 18 14 14 27 27 16 16 28 28 5 5 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 8 8 10 10 10 10 8 14 14 12 12 12 12 16 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 6 6 11 13 11 13 5 18 19 11 15 11 15 18 20 18 20 12 22 12 22 17 23 17 23 7 15 7 15 17 24 17 24 15 25 15 25 16 26 16 26 21 27 21 27 13 25 13 25 14 26 14 26 21 28 21 28 20 30 20 30 19 30 19 30 179.9977 0.0026 -179.9875 0.0136 0.0078 -179.9911 179.998 0.014 -179.9862 179.987 -0.0126 -0.0129 179.9874 179.9785 -0.0214 -0.0212 179.9789 -179.9988 0.0012 0.0001 -179.9998 179.9986 -0.0019 -0.0002 179.9992 -179.9997 0.0 0.0003 180.0 179.9996 0.0003 0.0 -179.9994 0.0002 -180.0 -179.9993 0.0005 -179.9951 0.0043 0.0052 -179.9954 179.9965 -0.0026 -0.0037 179.9972 -0.0001 -179.9999 179.9993 -0.0005 179.9981 -0.0013 -0.002 179.9986 179.9973 -0.0041 -0.0026 179.996 -0.001 179.9988 179.9981 -0.0022 0.0041 -179.9956 -179.9945 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8181 LenP2D= 26517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.00577 0.01207 0.01304 0.01504 0.01638 0.01640 0.01772 0.01849 0.01923 0.01977 0.01978 0.02042 0.02042 0.02056 0.02056 0.02074 0.02090 0.02092 0.02100 0.02113 0.02116 0.02135 0.02139 0.03040 0.07966 0.09782 0.13996 0.15166 0.15974 0.16000 0.16000 0.16000 0.16001 0.16003 0.16034 0.16434 0.21589 0.21993 0.22004 0.22737 0.23501 0.23508 0.23925 0.24912 0.24969 0.25000 0.25000 0.25000 0.25017 0.25037 0.25492 0.31995 0.33758 0.34030 0.34168 0.34233 0.34255 0.34382 0.34412 0.34466 0.34596 0.36581 0.40309 0.40863 0.41179 0.41484 0.41609 0.42577 0.44093 0.44295 0.44577 0.45191 0.45627 0.45791 0.45897 0.46466 0.48605 0.57163 0.64534 0.83901 0.95364 0.95539 0.95861 RFO step: Lambda=-2.18866624D-06. 1 2 3 0.00166071 0.00000183 0.00000000 0.00000465 0.00000455 0.00000455 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D64 D65 2.43580 2.43985 2.43770 2.43794 2.57402 2.66312 1.95069 2.47944 2.70175 2.81309 2.81703 2.67494 2.68911 2.66049 2.06853 2.66538 2.66143 2.06417 2.68471 2.68516 2.66869 2.06392 2.65418 2.67247 2.06819 2.06410 2.66652 2.06820 2.66496 2.06475 2.06786 2.11865 2.05419 2.11034 1.99024 2.16704 2.05810 2.05804 1.94158 2.16600 2.05732 2.05986 2.06293 2.12339 2.09687 2.06564 2.13710 2.08044 2.06013 2.07845 2.14460 2.08892 2.08302 2.11125 2.18065 2.01374 2.08880 2.05371 2.09249 2.13699 2.06498 2.07130 2.14690 2.11664 2.08028 2.08627 2.06449 2.11832 2.10038 2.10414 2.06240 2.11665 2.05919 2.08891 2.13508 2.10285 2.09065 2.08968 -3.13577 0.00253 -3.13909 0.00315 0.00589 -3.13505 -3.13744 0.01860 -3.12490 -3.13970 0.00202 0.00161 -3.13985 -3.14050 0.00154 -0.00155 3.14049 -3.14000 0.00143 0.00095 -3.14081 3.14023 -0.00062 -0.00069 -3.14155 3.14118 -0.00055 -0.00025 3.14120 3.14133 -0.00049 -0.00013 3.14124 0.00000 -3.14120 3.14084 -0.00036 3.14041 -0.00045 0.00081 -3.14005 -3.14114 0.00080 -0.00135 3.14059 0.00041 -3.14159 -3.14095 0.00024 -3.14117 -0.00030 -0.00004 3.14083 3.14092 0.00004 -0.00020 -3.14109 0.00111 -3.14109 -3.14084 0.00014 -0.00033 -3.14131 3.14053 -0.00045 0.00037 0.00040 0.00035 0.00035 0.00017 -0.00004 -0.00002 0.00034 0.00004 -0.00038 -0.00034 -0.00004 0.00004 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00010 -0.00012 0.00002 0.00013 0.00007 -0.00003 -0.00003 0.00049 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00013 -0.00013 0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00041 0.00045 0.00044 0.00039 -0.00022 0.00006 0.00071 -0.00018 -0.00077 -0.00055 0.00008 0.00012 -0.00018 -0.00012 -0.00017 -0.00032 0.00004 0.00018 -0.00019 -0.00011 -0.00005 -0.00031 -0.00010 0.00000 0.00002 -0.00032 0.00006 -0.00011 -0.00006 -0.00004 0.00011 -0.00049 0.00038 0.00034 -0.00002 0.00000 -0.00007 0.00079 -0.00003 0.00002 0.00001 0.00019 -0.00005 -0.00014 -0.00024 0.00023 0.00002 -0.00013 -0.00025 0.00038 0.00021 -0.00004 -0.00017 0.00027 -0.00036 0.00009 -0.00017 -0.00005 0.00022 -0.00014 -0.00025 0.00039 -0.00004 -0.00009 0.00014 -0.00037 0.00027 0.00010 0.00007 0.00012 -0.00019 -0.00019 -0.00004 0.00023 0.00002 -0.00019 0.00018 0.00009 0.00005 -0.00003 -0.00014 0.00001 -0.00010 -0.00080 0.00006 -0.00003 0.00020 0.00019 0.00006 0.00005 -0.00082 -0.00078 0.00073 0.00077 -0.00010 -0.00005 0.00000 0.00005 0.00010 0.00006 -0.00001 -0.00005 0.00001 0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00007 0.00005 -0.00001 -0.00003 0.00003 0.00004 0.00004 0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00005 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00027 0.00034 0.00020 0.00018 -0.00010 0.00000 -0.00011 -0.00013 0.00007 -0.00148 -0.00151 -0.00026 -0.00002 0.00034 0.00014 0.00038 0.00023 -0.00002 -0.00023 0.00022 -0.00008 0.00007 0.00040 0.00034 -0.00001 0.00000 0.00027 -0.00003 -0.00012 0.00007 0.00003 0.00006 -0.00001 -0.00005 -0.00016 -0.00051 0.00023 0.00028 -0.00023 -0.00044 0.00019 0.00025 -0.00011 0.00001 0.00010 0.00043 -0.00020 -0.00022 0.00030 0.00041 -0.00071 -0.00022 0.00005 0.00017 -0.00012 0.00033 -0.00021 0.00034 -0.00018 -0.00016 0.00030 0.00036 -0.00066 0.00005 0.00010 -0.00015 0.00057 -0.00023 -0.00034 -0.00002 -0.00009 0.00011 0.00031 -0.00024 -0.00007 0.00000 0.00011 -0.00011 0.00048 0.00029 0.00053 0.00057 0.00074 0.00077 -0.00047 0.00189 0.00163 -0.00038 -0.00037 0.00010 0.00010 -0.00076 -0.00075 0.00083 0.00084 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00006 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00005 0.00004 0.00005 -0.00003 0.00000 -0.00006 -0.00003 -0.00019 -0.00010 0.00009 0.00018 0.00012 0.00013 -0.00013 -0.00012 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 -0.00009 -0.00001 -0.00010 -0.00004 0.00003 -0.00002 0.00004 0.00009 0.00003 0.00009 0.00002 -0.00002 0.00005 -0.00008 -0.00002 0.00070 0.00076 0.00065 0.00062 0.00029 -0.00022 -0.00005 0.00059 -0.00011 -0.00225 -0.00206 -0.00018 0.00010 0.00016 0.00003 0.00021 -0.00009 0.00002 -0.00005 0.00003 -0.00019 0.00002 0.00008 0.00023 -0.00001 0.00003 -0.00004 0.00003 -0.00023 0.00002 -0.00002 0.00018 -0.00050 0.00032 0.00018 -0.00050 0.00026 0.00024 0.00055 -0.00047 0.00021 0.00026 0.00008 -0.00004 -0.00004 0.00019 0.00002 -0.00021 0.00017 0.00015 -0.00033 -0.00001 0.00001 0.00000 0.00015 -0.00003 -0.00012 0.00017 -0.00023 0.00005 0.00016 0.00011 -0.00027 0.00001 0.00000 -0.00002 0.00020 0.00004 -0.00024 0.00005 0.00002 -0.00007 0.00012 -0.00028 0.00016 0.00002 -0.00009 0.00007 0.00057 0.00034 0.00050 0.00043 0.00074 0.00067 -0.00127 0.00195 0.00160 -0.00017 -0.00019 0.00016 0.00015 -0.00158 -0.00153 0.00156 0.00161 -0.00007 -0.00003 0.00000 0.00004 0.00009 0.00009 0.00002 0.00002 -0.00003 -0.00001 -0.00007 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00023 -0.00014 0.00014 0.00022 0.00019 0.00018 -0.00014 -0.00015 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00008 -0.00005 -0.00014 -0.00009 0.00000 -0.00003 0.00005 0.00006 0.00003 0.00007 0.00004 0.00003 0.00005 -0.00006 -0.00003 2.43650 2.44061 2.43835 2.43856 2.57431 2.66290 1.95064 2.48003 2.70163 2.81084 2.81497 2.67477 2.68922 2.66065 2.06856 2.66558 2.66134 2.06419 2.68465 2.68518 2.66850 2.06394 2.65426 2.67271 2.06818 2.06413 2.66647 2.06823 2.66474 2.06477 2.06784 2.11883 2.05369 2.11066 1.99042 2.16655 2.05836 2.05828 1.94213 2.16553 2.05754 2.06012 2.06301 2.12335 2.09683 2.06583 2.13713 2.08023 2.06031 2.07860 2.14428 2.08891 2.08303 2.11125 2.18079 2.01371 2.08868 2.05388 2.09226 2.13705 2.06514 2.07142 2.14663 2.11665 2.08029 2.08625 2.06468 2.11836 2.10014 2.10420 2.06242 2.11657 2.05931 2.08863 2.13524 2.10287 2.09057 2.08975 -3.13520 0.00287 -3.13859 0.00359 0.00663 -3.13437 -3.13871 0.02055 -3.12331 -3.13987 0.00183 0.00177 -3.13970 3.14110 0.00001 0.00001 -3.14108 -3.14006 0.00140 0.00096 -3.14076 3.14032 -0.00053 -0.00067 -3.14153 3.14115 -0.00056 -0.00032 3.14115 3.14134 -0.00048 -0.00013 3.14124 -0.00004 -3.14121 3.14081 -0.00036 3.14018 -0.00059 0.00095 -3.13983 -3.14095 0.00098 -0.00149 3.14043 0.00043 -3.14159 -3.14093 0.00024 -3.14116 -0.00038 -0.00009 3.14069 3.14083 0.00003 -0.00024 -3.14104 0.00117 -3.14106 -3.14077 0.00019 -0.00030 -3.14126 3.14048 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000487 0.000097 0.007894 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.129109e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 7 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 7 7 9 9 8 10 29 8 14 12 16 11 13 12 22 15 17 23 18 19 17 24 18 20 25 26 21 27 21 28 30 1.289 1.2911 1.29 1.2901 1.3621 1.4093 1.0323 1.3121 1.4297 1.4886 1.4907 1.4155 1.423 1.4079 1.0946 1.4105 1.4084 1.0923 1.4207 1.4209 1.4122 1.0922 1.4045 1.4142 1.0944 1.0923 1.4111 1.0944 1.4102 1.0926 1.0943 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 10 8 1 1 2 5 3 3 4 5 5 11 10 10 12 7 7 11 10 10 17 6 6 18 12 12 17 9 9 18 13 13 15 14 14 16 14 14 21 16 16 21 19 19 20 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 29 29 14 2 12 12 6 4 16 16 11 13 13 12 22 22 11 15 15 17 23 23 18 19 19 17 24 24 18 20 20 15 25 25 16 26 26 21 27 27 21 28 28 20 30 30 121.3897 117.6966 120.9134 114.0324 124.1624 117.9207 117.9169 111.2441 124.1027 117.876 118.0211 118.1973 121.6612 120.1415 118.3525 122.4471 119.2004 118.037 119.0863 122.8767 119.6861 119.3481 120.9658 124.9419 115.3787 119.6794 117.6687 119.8906 122.4406 118.3147 118.677 123.0083 121.2744 119.1913 119.5343 118.2864 121.3708 120.3428 120.5586 118.1666 121.2748 117.9831 119.6858 122.3311 120.4843 119.7856 119.7301 -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 = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 29 8 8 29 29 14 8 8 1 1 2 2 3 3 4 4 5 5 13 13 5 5 11 11 10 10 22 22 7 7 11 11 10 10 23 23 6 6 19 19 6 6 18 18 12 12 24 24 9 9 20 20 9 9 18 18 14 14 27 27 16 16 28 5 5 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 8 8 10 10 10 10 8 14 14 12 12 12 12 16 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 6 6 11 13 11 13 5 18 19 11 15 11 15 18 20 18 20 12 22 12 22 17 23 17 23 7 15 7 15 17 24 17 24 15 25 15 25 16 26 16 26 21 27 21 27 13 25 13 25 14 26 14 26 21 28 21 28 20 30 20 30 19 30 19 -179.6666 0.1451 -179.8567 0.1808 0.3376 -179.6249 -179.7621 1.0658 -179.0439 -179.8915 0.1159 0.0921 -179.9004 180.0625 0.088 -0.0885 -180.063 -179.9085 0.082 0.0546 -179.9549 179.922 -0.0355 -0.0398 -179.9973 179.9764 -0.0314 -0.0145 179.9778 179.9848 -0.0281 -0.0074 179.9798 -0.0002 -179.9773 179.9567 -0.0205 179.9324 -0.0257 0.0464 -179.9117 -179.9739 0.0458 -0.0774 179.9424 0.0234 -179.9996 -179.9635 0.0136 -179.9756 -0.017 -0.0023 179.9563 179.9615 0.0021 -0.0117 -179.9711 0.0635 -179.9715 -179.9568 0.0082 -0.0189 -179.9839 179.9394 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:17,21,13,19,15,20,11,18,10,14,12,16,5,6,8,7,9,1,2,3,4/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:30O1O1O1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s5s6;s3s4;s5;s10;s7s11;s10;s6;s12;s9;s13s15;s14s16;s14;s16;s19s20;s11;s13;s15;s17;s18;s19;s20;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163866 0.000000 12.913045 12.544536 0.000000 11.010452 10.860220 2.163372 0.000000 5.970017 4.985640 7.722168 6.315667 0.000000 8.173203 7.129747 6.056083 5.137452 2.206925 0.000000 1.218664 1.219769 12.130765 10.321372 4.901189 7.106888 0.000000 7.113966 6.300869 6.372746 5.038757 1.352677 1.272205 6.116153 0.000000 11.693955 11.338585 1.219536 1.219822 6.555138 5.007967 10.912852 5.213278 0.000000 4.726541 4.129429 8.423670 6.744257 1.429033 3.519013 3.768785 2.390781 7.213732 0.000000 3.569102 2.724344 9.822070 8.148546 2.418058 4.624655 2.483763 3.650341 8.614799 1.406671 0.000000 2.318807 2.319297 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13260 0.85892 0.98312 0.90658 1.13316 1.14889 1.06652 0.28449 0.31225 0.34909 1.13260 0.85893 0.98209 0.90696 1.37290 0.94836 1.02908 0.42955 0.19488 0.32830 1.13260 0.85893 0.98268 0.90703 0.93169 1.33153 1.08571 0.16939 0.41853 0.36106 1.13260 0.85893 0.98234 0.90687 1.17227 1.11445 1.06296 0.31153 0.29171 0.34797 1.15919 0.83097 0.83342 0.75011 0.91745 1.01676 1.15318 0.09288 0.24651 0.41145 1.15976 0.83020 0.88657 0.82722 0.90798 1.08354 0.91200 0.05142 0.21723 0.28201 1.15950 0.83052 0.90150 0.56222 1.02539 0.97487 0.98171 0.17481 0.09386 0.26300 1.15991 0.83005 0.90457 0.84041 0.85321 1.11060 0.88563 -0.02582 0.18199 0.24419 1.15950 0.83051 0.90157 0.56036 0.97487 1.01940 0.98869 0.06419 0.18885 0.27765 1.17438 0.81408 0.76922 0.28511 0.87267 0.88393 0.82405 -0.12704 -0.15656 0.13951 1.17427 0.81406 0.74516 0.59120 0.90960 0.93340 0.80918 0.15355 0.20568 0.22593 1.17438 0.81395 0.77125 0.34069 0.79950 0.93090 0.85431 -0.08077 -0.16323 0.16518 1.17434 0.81409 0.75457 0.54521 0.96886 0.88156 0.78249 0.13921 0.10705 0.20440 1.17439 0.81402 0.77066 0.34610 0.84475 0.92059 0.82096 -0.00231 -0.07697 0.17685 1.17434 0.81409 0.75378 0.55403 0.95434 0.89898 0.77849 0.14566 0.11977 0.19937 1.17437 0.81392 0.76955 0.35187 0.93972 0.81085 0.83554 -0.21900 -0.03356 0.19088 1.17439 0.81410 0.75649 0.52812 0.91675 0.92706 0.77648 -0.10530 0.13575 0.22038 1.17431 0.81401 0.75116 0.57530 0.93107 0.92765 0.77896 0.12015 0.16777 0.19710 1.17440 0.81402 0.75975 0.55599 0.92915 0.91908 0.76331 0.05363 0.17405 0.21050 1.17436 0.81406 0.75638 0.55535 0.96340 0.89282 0.76807 0.16297 0.09054 0.19372 1.17438 0.81413 0.75692 0.51580 0.93471 0.91221 0.77868 0.00034 0.06286 0.20600 0.50504 0.21269 0.50933 0.21017 0.50603 0.20640 0.51407 0.23970 0.50164 0.19409 0.51073 0.22542 0.50606 0.20696 0.48378 0.20623 0.51499 0.24039 -1.8090 2.6399 0.9587 3.3407 -162.1250 -115.6147 -121.2981 -24.7339 -11.2917 0.2172 -29.1124 17.3979 11.7145 -24.7339 -11.2917 0.2172 -291.2383 -1.6517 74.3840 15.7684 66.1375 50.7806 7.2881 -5.3026 35.5740 16.9193 -15035.6655 -1344.5062 -367.8891 -661.7213 -609.5383 -44.7767 -218.1967 -200.5892 -251.3160 -2328.5084 -2138.0616 -303.5455 -170.3147 -187.5025 28.9127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:17,21,13,19,15,20,11,18,10,14,12,16,5,6,8,7,9,1,2,3,4/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:30O1O1O1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s5s6;s3s4;s5;s10;s7s11;s10;s6;s12;s9;s13s15;s14s16;s14;s16;s19s20;s11;s13;s15;s17;s18;s19;s20;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279792 0.000000 13.044623 12.617160 0.000000 11.032330 10.844444 2.279160 0.000000 6.043814 5.015961 7.724252 6.219524 0.000000 8.251061 7.116006 6.130849 5.161402 2.207263 0.000000 1.288969 1.291113 12.189498 10.277548 4.907189 7.104422 0.000000 7.219293 6.353962 6.366508 4.945193 1.362113 1.312065 6.151422 0.000000 11.755925 11.339844 1.289976 1.290104 6.480278 5.012892 10.900401 5.130733 0.000000 4.805548 4.171804 8.462832 6.680757 1.409264 3.535238 3.778768 2.416822 7.179915 0.000000 3.640891 2.756747 9.867710 8.094222 2.423815 4.624720 2.483609 3.685116 8.587553 1.415519 0.000000 2.382094 2.383835 10.734384 8.795805 3.703769 5.905288 1.488621 4.840419 9.444472 2.424584 1.407873 0.000000 5.027064 5.017607 8.025006 6.015819 2.473107 4.166587 4.287259 2.866077 6.738686 1.423017 2.459998 2.798673 0.000000 9.508180 8.500026 4.808758 4.184790 3.512002 1.429702 8.409851 2.300753 3.785003 4.714217 5.927850 7.134031 5.041935 0.000000 2.779419 3.654420 10.431596 8.342296 4.255382 6.335327 2.499351 5.114794 9.152799 2.846394 2.475348 1.410456 2.458226 7.388929 0.000000 11.202306 10.524920 2.384210 2.386120 5.534848 3.773854 10.234467 4.177483 1.490708 6.456500 7.817665 8.834607 6.301655 2.425325 8.759843 0.000000 4.190030 4.798885 9.108264 6.976630 3.748600 5.569519 3.780764 4.273198 7.840930 2.448174 2.831294 2.415285 1.408367 6.438637 1.412211 7.559011 0.000000 9.822233 9.120936 3.642369 2.764706 4.138385 2.527660 8.837326 2.778027 2.486181 5.058615 6.413981 7.448456 4.981601 1.420686 7.434045 1.404530 6.289330 0.000000 10.659621 9.452658 5.015243 5.017370 4.616172 2.409248 9.504157 3.575070 4.280536 5.929232 7.029075 8.313498 6.401254 1.420925 8.688391 2.789829 7.806537 2.456922 0.000000 12.211012 11.328597 2.774308 3.655898 6.317573 4.274472 11.169196 5.018772 2.499102 7.410242 8.702611 9.829163 7.449447 2.848914 9.894717 1.414212 8.766217 2.477260 2.449256 0.000000 11.945080 10.822778 4.183455 4.806304 5.913651 3.721915 10.820240 4.757775 3.782863 7.165205 8.337353 9.578403 7.473574 2.459449 9.844568 2.420813 8.856932 2.841847 1.411060 1.410239 0.000000 3.946650 2.391960 10.393527 8.770032 2.687608 4.729336 2.665818 4.047926 9.135808 2.205565 1.094621 2.164253 3.467740 6.124769 3.451189 8.222312 3.925282 6.825514 7.061196 8.964149 8.431219 0.000000 6.098862 6.083319 6.982806 4.934625 2.709409 3.832244 5.379488 2.542823 5.702838 2.177560 3.443902 3.890939 1.092311 4.431280 3.450245 5.378014 2.181676 4.126932 5.841180 6.602314 6.779775 4.369098 0.000000 2.442559 3.982741 11.306473 9.157952 5.346913 7.422493 2.701690 6.191035 10.040912 3.938204 3.453506 2.172008 3.459223 8.452615 1.092180 9.735029 2.200443 8.436273 9.765992 10.907496 10.903408 4.332005 4.369964 0.000000 4.856022 5.773605 9.028829 6.806902 4.632973 6.241292 4.666613 4.929356 7.803297 3.436507 3.925704 3.411868 2.164447 6.934326 2.171613 7.730389 1.094438 6.567032 8.340723 9.022946 9.275838 5.019717 2.504248 2.537764 0.000000 9.130901 8.650937 3.969660 2.424709 3.840920 2.818335 8.231831 2.530920 2.688917 4.493275 5.898997 6.790922 4.163071 2.197055 6.616751 2.171584 5.391387 1.092277 3.456574 3.459187 3.933919 6.463585 3.209961 7.574227 5.572165 0.000000 10.612711 9.202768 6.091094 6.082760 4.652316 2.571177 9.402023 3.873250 5.374693 6.042613 6.976747 8.330350 6.736157 2.164484 8.875107 3.884017 8.140184 3.436723 1.094445 3.447707 2.189145 6.838767 6.333052 9.966016 8.788197 4.348885 0.000000 13.253394 12.411652 2.428901 3.975592 7.397549 5.367085 12.230201 6.086094 2.694646 8.461619 9.771138 10.873464 8.430663 3.941046 10.885711 2.173548 9.715220 3.453290 3.452927 1.092620 2.197890 10.051631 7.537360 11.879464 9.903686 4.340362 4.372340 0.000000 6.232771 4.842832 8.315081 6.999036 1.032260 2.337816 5.003473 2.056199 7.117283 2.132204 2.633419 4.032911 3.407944 3.764389 4.854340 6.022185 4.577849 4.674421 4.612129 6.611918 5.993106 2.454439 3.737580 5.924226 5.534308 4.579032 4.403796 7.704472 0.000000 12.832727 11.592761 4.846802 5.778856 6.789263 4.582181 11.674371 5.714118 4.667304 8.093434 9.201345 10.485003 8.489378 3.448161 10.825596 3.417882 9.883305 3.936093 2.173145 2.171809 1.094264 9.205123 7.834891 11.895104 10.336246 5.028183 2.522858 2.537388 6.750841 0.000000 0.8181705 0.0985862 0.0879879 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8168 LenP2D= 26419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1035.27673544256 -1035.46592568697 -0.189190244411 -1035.72326462794 -0.257338940965 -1034.72274545948 1.000519168460 -1035.69593350976 -0.973188050279 -1035.80103763182 -0.105104122065 -1035.81595172531 -0.014914093485 -1035.82052432567 -0.004572600363 -1035.82066510896 -0.000140783293 -1035.82074891295 -0.000083803985 -1035.82075756885 -0.000008655904 -1035.82075153071 0.000006038142 -1035.82075096759 0.000000563116 -1035.82075168437 -0.000000716775 -1035.82075178071 -0.000000096340 -1035.82075185848 -0.000000077773 -1035.82075187508 -0.000000016603 -1035.82075187615 -0.000000001065 -1035.82075187621 -0.000000000055 -1035.82075187622 -0.000000000012 -1035.82075187622 0.000000000001 -1035.82075188 21 1.032550857485e+03 -5.339482831028e+03 1.811416963229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.11700528e-01 1.03861447e+00 3.77163772e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.069813654 -0.062324583 -0.021395268 0.009843344 0.089201027 0.035751041 -0.095588534 -0.007900434 -0.007542679 0.066059902 -0.065922781 -0.022998543 0.015184733 -0.013136221 -0.004469154 -0.019793655 0.032700619 0.012033979 -0.067619491 -0.022531582 -0.012078097 0.007354106 -0.028137113 -0.010791440 0.024390802 0.060417515 0.025007475 -0.009716926 0.014157084 0.005123333 0.002244949 0.005604992 0.002343736 -0.005994844 -0.000504528 -0.000510811 -0.014849825 -0.000466441 -0.000849095 0.015864773 0.005294396 0.002815145 0.012024320 -0.010056680 -0.003411789 0.006792804 0.008565792 0.003702801 0.001722893 -0.007810837 -0.003024395 0.004142979 -0.012627554 -0.004781124 0.005120886 0.005438964 0.002382509 -0.015486830 -0.003612689 -0.002155943 -0.007782454 0.007059391 0.002399745 0.000482739 -0.000096746 -0.000011086 0.000419048 0.002321850 0.000936458 -0.000032742 0.002005478 0.000794358 -0.000477970 -0.000687303 -0.000297195 -0.001009843 0.001994063 0.000746599 0.002360766 -0.001056463 -0.000308568 0.001765677 -0.000970025 -0.000278148 -0.006079823 0.002028660 0.000510294 -0.001155437 0.001052150 0.000355864 0.095588534 0.024085568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.84742679126 -1035.84937417895 -0.001947387683 -1035.84934258208 0.000031596862 -1035.84938127567 -0.000038693590 -1035.84932383499 0.000057440685 -1035.84940341237 -0.000079577382 -1035.84940823913 -0.000004826755 -1035.84943442891 -0.000026189786 -1035.84943462103 -0.000000192113 -1035.84943445978 0.000000161243 -1035.84943464350 -0.000000183719 -1035.84943464863 -0.000000005132 -1035.84943465039 -0.000000001761 -1035.84943465060 -0.000000000206 -1035.84943465064 -0.000000000040 -1035.84943465 15 1.031348978822e+03 -5.309723890941e+03 1.797414218608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812885 -18.812583 -18.809864 -18.809686 -14.223445 -14.220142 -14.113694 -14.103193 -14.062686 -10.001203 -9.992937 -9.989070 -9.978301 -9.956449 -9.949990 -9.949247 -9.949162 -9.948702 -9.948412 -9.946752 -9.946425 -1.122533 -1.119366 -1.027625 -0.967321 -0.964114 -0.898757 -0.835414 -0.822854 -0.767153 -0.750828 -0.738159 -0.709986 -0.667055 -0.661532 -0.649067 -0.605319 -0.590851 -0.555256 -0.552972 -0.526198 -0.516245 -0.490892 -0.480941 -0.479320 -0.477685 -0.472333 -0.467480 -0.463985 -0.454622 -0.440058 -0.435945 -0.431769 -0.425791 -0.420647 -0.385240 -0.381159 -0.371297 -0.363005 -0.360962 -0.353424 -0.349976 -0.319059 -0.281737 -0.278685 -0.274322 -0.272942 -0.268893 -0.268283 -0.266285 -0.250650 -0.248296 -0.235419 -0.221649 -0.150944 -0.147158 -0.131138 -0.073181 -0.063358 -0.052148 -0.039135 0.029044 0.037494 0.048159 0.067059 0.074226 0.085920 0.092407 0.100799 0.112023 0.117724 0.118493 0.122950 0.125486 0.138078 0.142729 0.147522 0.160545 0.167333 0.179147 0.192239 0.198685 0.202950 0.213603 0.215392 0.233555 0.236900 0.239363 0.242495 0.261869 0.273935 0.277528 0.290093 0.291393 0.295199 0.299384 0.301842 0.302494 0.307433 0.308094 0.323967 0.332755 0.338771 0.347749 0.352220 0.355519 0.363091 0.364163 0.366907 0.367923 0.371070 0.373819 0.387563 0.399597 0.405775 0.425969 0.429732 0.438052 0.447390 0.451130 0.456493 0.479503 0.486547 0.491687 0.498840 0.521233 0.526797 0.528345 0.538891 0.542748 0.549515 0.567370 0.569272 0.577424 0.586975 0.595723 0.617396 0.617811 0.619235 0.621364 0.637608 0.663215 0.664348 0.667438 0.671888 0.682998 0.719320 0.721527 0.726753 0.728883 0.778532 0.789486 0.804295 0.816316 0.841503 0.862111 0.875099 0.892668 0.905736 0.928196 0.931910 0.947023 0.966431 0.974121 1.019337 1.030646 1.048398 1.054217 1.078219 1.101328 1.124591 1.162514 1.211566 1.232834 1.257370 1.280982 1.288477 1.350962 1.364812 1.414931 1.431791 1.473879 1.504321 1.538388 1.547484 1.732479 1.738882 22.216216 22.230561 22.509659 22.520144 22.521496 22.529010 22.600604 22.607785 22.644419 22.649764 22.725193 22.737411 31.324072 31.329227 31.352022 31.490568 31.543836 41.436064 41.439177 41.541891 41.543287 29.116692 29.116834 29.116715 29.116849 22.046812 22.046840 22.046818 22.043453 22.045367 15.956248 15.954814 15.954493 15.955156 15.953384 15.955484 15.954622 15.954472 15.954618 15.953133 15.955148 15.955111 2.500112 2.500729 2.095457 2.819928 2.821127 1.974326 1.603570 1.674165 1.873167 1.806331 1.721636 1.771260 1.829614 1.983954 1.924539 1.549875 1.670943 1.622805 1.896782 2.127641 1.953871 1.669741 1.706001 1.605031 1.708740 1.762572 1.678298 1.970110 2.129469 1.392302 2.011876 1.948268 1.266158 1.260984 1.125437 1.679332 1.436261 1.506259 1.158767 1.615681 1.479635 1.360505 2.257965 2.324015 1.371601 1.389541 2.389335 1.420344 2.382376 2.589888 2.550491 2.031612 1.621005 2.400914 2.452842 1.913114 1.549105 1.682313 1.882410 1.924479 1.572301 2.631403 2.651166 1.866476 1.892078 2.342361 2.114601 1.660533 1.417962 2.124652 1.715069 1.544403 1.602558 1.709230 1.841706 2.151272 1.830615 2.588127 1.767460 2.134478 2.064670 1.800711 2.144836 1.880297 1.900190 1.295176 1.551104 1.287464 2.496858 1.212282 1.311238 1.413958 1.695619 1.381725 1.889550 1.381775 1.958337 1.389637 1.575903 2.234858 1.742613 1.891682 1.548905 1.706616 2.142550 1.562259 1.932735 2.234813 1.536041 2.311014 1.525106 2.300952 2.544661 2.622561 2.311512 2.280837 1.496412 1.884947 1.452830 2.257890 2.010847 1.933116 2.296750 2.049108 2.535237 2.028913 2.601085 2.246996 2.522194 2.256344 2.182481 2.131732 3.153818 3.389574 2.315259 2.206203 2.355315 2.089295 2.191187 2.240123 2.685718 2.641653 2.355633 2.602444 2.369980 2.346980 2.313528 2.291329 2.358459 2.501373 2.657495 2.361655 2.256090 2.520115 2.648126 2.609285 2.786561 2.834219 2.886345 2.857460 2.910222 2.856532 2.785535 2.855290 2.866806 2.813046 3.031217 2.997480 2.665570 2.584299 2.560083 2.836159 2.677570 2.671987 3.009022 3.282147 3.927225 3.997882 3.070129 2.987874 3.832396 4.359474 4.829691 4.690734 5.358388 5.341373 57.411483 57.412076 57.409465 57.406349 57.407773 57.408115 57.394650 57.394354 57.397985 57.397993 57.382644 57.383096 80.077274 80.066703 80.095618 80.054365 80.050213 105.851694 105.851693 105.838520 105.838564 1.031348978822D+03 PT2321.500S 2018-03-20T23:25:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H -0.175624 -0.183648 -0.179134 -0.181630 -0.411906 -0.157915 0.032620 0.015244 0.034389 0.520651 -0.562034 0.393837 -0.371782 0.210958 -0.392855 0.365839 -0.144205 -0.437464 -0.353890 -0.371694 -0.156019 0.282265 0.280495 0.287564 0.246230 0.304272 0.263850 0.286976 0.309991 0.244621 0.00000 -14.22014 -14.11369 -14.10319 -14.06269 -10.00120 -9.99294 -9.98907 -9.97830 -9.95645 -9.94999 -9.94925 -9.94916 -9.94870 -9.94841 -9.94675 -9.94642 -1.12253 -1.11937 -1.02762 -0.96732 -0.96411 -0.89876 -0.83541 -0.82285 -0.76715 -0.75083 -0.73816 -0.70999 -0.66705 -0.66153 -0.64907 -0.60532 -0.59085 -0.55526 -0.55297 -0.52620 -0.51625 -0.49089 -0.48094 -0.47932 -0.47769 -0.47233 -0.46748 -0.46398 -0.45462 -0.44006 -0.43595 -0.43177 -0.42579 -0.42065 -0.38524 -0.38116 -0.37130 -0.36300 -0.36096 -0.35342 -0.34998 -0.31906 -0.28174 -0.27868 -0.27432 -0.27294 -0.26889 -0.26828 -0.26629 -0.25065 -0.24830 -0.23542 -0.22165 -0.15094 -0.14716 -0.13114 -0.07318 -0.06336 -0.05215 -0.03914 0.02904 0.03749 0.04816 0.06706 0.07423 0.08592 0.09241 0.10080 0.11202 0.11772 0.11849 0.12295 0.12549 0.13808 0.14273 0.14752 0.16055 0.16733 0.17915 0.19224 0.19868 0.20295 0.21360 0.21539 0.23355 0.23690 0.23936 0.24249 0.26187 0.27394 0.27753 0.29009 0.29139 0.29520 0.29938 0.30184 0.30249 0.30743 0.30809 0.32397 0.33276 0.33877 0.34775 0.35222 0.35552 0.36309 0.36416 0.36691 0.36792 0.37107 0.37382 0.38756 0.39960 0.40578 0.42597 0.42973 0.43805 0.44739 0.45113 0.45649 0.47950 0.48655 0.49169 0.49884 0.52123 0.52680 0.52834 0.53889 0.54275 0.54952 0.56737 0.56927 0.57742 0.58697 0.59572 0.61740 0.61781 0.61923 0.62136 0.63761 0.66322 0.66435 0.66744 0.67189 0.68300 0.71932 0.72153 0.72675 0.72888 0.77853 0.78949 0.80429 0.81632 0.84150 0.86211 0.87510 0.89267 0.90574 0.92820 0.93191 0.94702 0.96643 0.97412 1.01934 1.03065 1.04840 1.05422 1.07822 1.10133 1.12459 1.16251 1.21157 1.23283 1.25737 1.28098 1.28848 1.35096 1.36481 1.41493 1.43179 1.47388 1.50432 1.53839 1.54748 1.73248 1.73888 22.21622 22.23056 22.50966 22.52014 22.52150 22.52901 22.60060 22.60778 22.64442 22.64976 22.72519 22.73741 31.32407 31.32923 31.35202 31.49057 31.54384 41.43606 41.43918 41.54189 41.54329 1 2 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13277 0.85881 0.99246 0.93026 1.09185 1.13138 1.06115 0.29712 0.33486 0.36643 1.13276 0.85882 0.99144 0.93099 1.36906 0.90246 1.01420 0.45040 0.21278 0.34278 1.13277 0.85882 0.99195 0.93059 0.88182 1.32779 1.07530 0.18679 0.43817 0.37712 1.13276 0.85882 0.99158 0.93036 1.14150 1.09009 1.05424 0.32728 0.31099 0.36597 1.15918 0.83097 0.83386 0.75094 0.92183 1.02303 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0.22031 1.17433 0.81401 0.75237 0.58243 0.92824 0.92672 0.77275 0.10118 0.16447 0.19640 1.17442 0.81404 0.75934 0.56483 0.92237 0.91837 0.75950 0.05433 0.16793 0.21379 1.17439 0.81408 0.75729 0.56272 0.96092 0.88763 0.76325 0.15783 0.08988 0.19690 1.17440 0.81416 0.75698 0.52722 0.92701 0.90981 0.77287 0.00748 0.06448 0.21000 0.50393 0.20953 0.50979 0.20984 0.50582 0.20279 0.51298 0.24100 0.50261 0.18837 0.51062 0.22829 0.50602 0.20373 0.48274 0.19568 0.51342 0.24213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H -0.197084 -0.205695 -0.201097 -0.203603 -0.407761 -0.163460 0.020480 -0.000779 0.022436 0.524238 -0.548237 0.428816 -0.376549 0.203599 -0.385848 0.398427 -0.147500 -0.412894 -0.348911 -0.364869 -0.164410 0.286547 0.280369 0.291388 0.246016 0.309022 0.261090 0.290249 0.321571 0.244450 0.00000 -7.36461349e-01 1.08449664e+00 3.55386544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8719 2.7565 0.9033 3.4523 -166.2383 -116.1669 -122.0140 -27.6627 -12.5088 0.2718 -31.4319 18.6395 12.7924 -27.6627 -12.5088 0.2718 -311.8164 -0.3327 73.3533 17.2168 66.6952 47.1452 7.4399 -5.9842 34.4260 18.1311 -15330.8384 -1381.8614 -371.7950 -732.3018 -640.8197 -50.6947 -221.9547 -199.1694 -256.7009 -2357.4182 -2172.5666 -309.6590 -172.5049 -191.6424 31.2123 0 -1035.8494347 9.106E-9 1.582E-4 -23.3688209,13.8580003,9.5108206,-20.5665522,-9.2999558,0.2020605 C01 [X(C12H9N5O4)] -0.7364613 1.0844966 0.3553865 @ 0.000255624 -0.000259656 -0.000085552 0.000004838 0.000371247 0.000162739 -0.000357935 -0.000059616 0.000089885 0.000239122 -0.000277319 0.000038861 0.000329279 -0.000233524 -0.000099910 -0.000357382 0.000049713 0.000063541 -0.000615471 -0.000225735 -0.000155420 0.000157193 0.000077613 0.000073857 0.000249705 0.000665701 -0.000100178 0.000045755 0.000106906 0.000024868 -0.000035995 -0.000045705 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AuxInfo=1/0/N:17,21,13,19,15,20,11,18,10,14,12,16,5,6,8,7,9,1,2,3,4/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:30O1O1O1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s5s6;s3s4;s5;s10;s7s11;s10;s6;s12;s9;s13s15;s14s16;s14;s16;s19s20;s11;s13;s15;s17;s18;s19;s20;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000277116 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H9N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:17,21,13,19,15,20,11,18,10,14,12,16,5,6,8,7,9,1,2,3,4/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:30O1O1O1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s5s6;s3s4;s5;s10;s7s11;s10;s6;s12;s9;s13s15;s14s16;s14;s16;s19s20;s11;s13;s15;s17;s18;s19;s20;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9661.inp" -scrdir="/scratch/" chk=000277116-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 000277116 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000651 0.000160 0.087148 0.027635 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.686027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.1113251412 228 540 228 74 74 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:17,21,13,19,15,20,11,18,10,14,12,16,5,6,8,7,9,1,2,3,4/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:30O1O1O1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s5s6;s3s4;s5;s10;s7s11;s10;s6;s12;s9;s13s15;s14s16;s14;s16;s19s20;s11;s13;s15;s17;s18;s19;s20;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279791 0.000000 13.044622 12.617159 0.000000 11.032330 10.844444 2.279159 0.000000 6.043814 5.015960 7.724251 6.219524 0.000000 8.251061 7.116006 6.130849 5.161402 2.207263 0.000000 1.288968 1.291113 12.189498 10.277548 4.907190 7.104422 0.000000 7.219293 6.353962 6.366508 4.945193 1.362114 1.312065 6.151423 0.000000 11.755925 11.339844 1.289975 1.290103 6.480278 5.012892 10.900401 5.130733 0.000000 4.805548 4.171803 8.462832 6.680758 1.409264 3.535237 3.778769 2.416822 7.179915 0.000000 3.640891 2.756746 9.867710 8.094223 2.423815 4.624720 2.483609 3.685117 8.587553 1.415519 0.000000 2.382094 2.383834 10.734384 8.795806 3.703769 5.905288 1.488621 4.840420 9.444472 2.424584 1.407873 0.000000 5.027064 5.017606 8.025006 6.015820 2.473108 4.166587 4.287259 2.866077 6.738686 1.423017 2.459998 2.798673 0.000000 9.508180 8.500026 4.808757 4.184790 3.512002 1.429702 8.409852 2.300753 3.785003 4.714217 5.927851 7.134031 5.041935 0.000000 2.779419 3.654419 10.431596 8.342297 4.255383 6.335327 2.499350 5.114794 9.152799 2.846395 2.475347 1.410455 2.458226 7.388929 0.000000 11.202307 10.524920 2.384209 2.386120 5.534849 3.773854 10.234467 4.177483 1.490708 6.456500 7.817666 8.834607 6.301655 2.425325 8.759843 0.000000 4.190030 4.798884 9.108264 6.976631 3.748600 5.569519 3.780764 4.273198 7.840930 2.448174 2.831293 2.415285 1.408367 6.438638 1.412211 7.559011 0.000000 9.822233 9.120936 3.642368 2.764705 4.138385 2.527661 8.837327 2.778028 2.486180 5.058616 6.413982 7.448457 4.981602 1.420686 7.434045 1.404530 6.289330 0.000000 10.659621 9.452658 5.015243 5.017370 4.616172 2.409248 9.504157 3.575070 4.280536 5.929232 7.029076 8.313498 6.401255 1.420925 8.688392 2.789829 7.806537 2.456922 0.000000 12.211012 11.328597 2.774308 3.655898 6.317572 4.274472 11.169196 5.018771 2.499102 7.410241 8.702611 9.829163 7.449447 2.848913 9.894717 1.414211 8.766217 2.477259 2.449255 0.000000 11.945079 10.822777 4.183454 4.806303 5.913650 3.721914 10.820240 4.757774 3.782863 7.165205 8.337353 9.578403 7.473573 2.459448 9.844568 2.420812 8.856932 2.841846 1.411059 1.410239 0.000000 3.946651 2.391960 10.393527 8.770033 2.687608 4.729335 2.665819 4.047926 9.135808 2.205565 1.094622 2.164254 3.467740 6.124769 3.451190 8.222313 3.925282 6.825514 7.061196 8.964148 8.431218 0.000000 6.098862 6.083318 6.982806 4.934626 2.709409 3.832244 5.379487 2.542823 5.702839 2.177560 3.443901 3.890938 1.092311 4.431281 3.450245 5.378015 2.181676 4.126933 5.841181 6.602314 6.779775 4.369098 0.000000 2.442560 3.982741 11.306472 9.157952 5.346914 7.422493 2.701690 6.191035 10.040912 3.938205 3.453507 2.172008 3.459223 8.452616 1.092180 9.735030 2.200443 8.436273 9.765992 10.907495 10.903408 4.332006 4.369964 0.000000 4.856022 5.773604 9.028829 6.806903 4.632973 6.241293 4.666613 4.929357 7.803297 3.436508 3.925704 3.411868 2.164447 6.934327 2.171613 7.730390 1.094439 6.567033 8.340724 9.022945 9.275838 5.019718 2.504248 2.537764 0.000000 9.130901 8.650936 3.969660 2.424710 3.840920 2.818335 8.231830 2.530919 2.688918 4.493274 5.898997 6.790922 4.163071 2.197055 6.616751 2.171585 5.391387 1.092277 3.456573 3.459186 3.933918 6.463584 3.209961 7.574227 5.572165 0.000000 10.612711 9.202768 6.091094 6.082760 4.652316 2.571177 9.402023 3.873250 5.374693 6.042612 6.976748 8.330351 6.736157 2.164484 8.875107 3.884017 8.140184 3.436724 1.094446 3.447707 2.189145 6.838767 6.333052 9.966016 8.788198 4.348885 0.000000 13.253394 12.411652 2.428900 3.975591 7.397549 5.367085 12.230201 6.086094 2.694646 8.461619 9.771138 10.873464 8.430663 3.941046 10.885711 2.173548 9.715220 3.453289 3.452927 1.092620 2.197891 10.051630 7.537361 11.879464 9.903686 4.340362 4.372340 0.000000 6.232770 4.842832 8.315080 6.999036 1.032259 2.337816 5.003473 2.056199 7.117283 2.132203 2.633419 4.032911 3.407943 3.764389 4.854340 6.022186 4.577848 4.674421 4.612130 6.611918 5.993106 2.454438 3.737579 5.924226 5.534307 4.579031 4.403797 7.704472 0.000000 12.832728 11.592761 4.846801 5.778856 6.789263 4.582181 11.674372 5.714118 4.667304 8.093434 9.201346 10.485004 8.489379 3.448160 10.825597 3.417882 9.883305 3.936093 2.173145 2.171809 1.094265 9.205123 7.834891 11.895104 10.336246 5.028183 2.522858 2.537389 6.750842 0.000000 C12H9N5O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:17,21,13,19,15,20,11,18,10,14,12,16,5,6,8,7,9,1,2,3,4/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1,20.1,21.1/rA:30O1O1O1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1s2;s5s6;s3s4;s5;s10;s7s11;s10;s6;s12;s9;s13s15;s14s16;s14;s16;s19s20;s11;s13;s15;s17;s18;s19;s20;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8181705 0.0985862 0.0879879 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= 10440 NPrTT= 55083 LenC2= 8168 LenP2D= 26419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1035.26346884353 -1035.45508772430 -0.191618880770 -1035.71760568599 -0.262517961696 -1034.07001480375 1.647590882244 -1035.61663936350 -1.546624559755 -1035.79786397182 -0.181224608314 -1035.72359201277 0.074271959050 -1035.83041239596 -0.106820383187 -1035.84793291176 -0.017520515799 -1035.84858516986 -0.000652258107 -1035.84934165172 -0.000756481856 -1035.84936342046 -0.000021768738 -1035.84936771252 -0.000004292061 -1035.84943451779 -0.000066805268 -1035.84943342787 0.000001089912 -1035.84943466996 -0.000001242084 -1035.84943469761 -0.000000027656 -1035.84943476405 -0.000000066439 -1035.84943476689 -0.000000002838 -1035.84943476697 -0.000000000077 -1035.84943476702 -0.000000000051 -1035.84943476704 -0.000000000023 -1035.84943477 22 1.031348913084e+03 -5.309723692769e+03 1.797414019777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788246. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.23D-14 1.08D-09 XBig12= 1.63D+03 3.18D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 1.20D+03 1.26D+01. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 2.01D+00 1.31D-01. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 1.82D-03 3.39D-03. 86 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 4.28D-07 7.33D-05. 26 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 3.62D-11 6.78D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 1.00D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.354 24.844 213.111 -0.532 0.405 67.056 850.487 103.219 542.903 -1.781 1.923 98.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.700S 2018-03-20T23:33:53.000+01:00 -18.81289 -18.81258 -18.80986 -18.80969 -14.22345 -14.22014 -14.11370 -14.10319 -14.06269 -10.00121 -9.99294 -9.98907 -9.97830 -9.95646 -9.95000 -9.94925 -9.94916 -9.94871 -9.94841 -9.94675 -9.94642 -1.12254 -1.11937 -1.02763 -0.96732 -0.96411 -0.89876 -0.83541 -0.82285 -0.76716 -0.75083 -0.73816 -0.70999 -0.66706 -0.66153 -0.64907 -0.60532 -0.59085 -0.55526 -0.55297 -0.52620 -0.51625 -0.49089 -0.48094 -0.47932 -0.47769 -0.47234 -0.46748 -0.46399 -0.45462 -0.44006 -0.43595 -0.43177 -0.42579 -0.42064 -0.38524 -0.38116 -0.37130 -0.36301 -0.36096 -0.35343 -0.34998 -0.31906 -0.28174 -0.27868 -0.27432 -0.27295 -0.26890 -0.26828 -0.26629 -0.25066 -0.24830 -0.23542 -0.22165 -0.15095 -0.14716 -0.13114 -0.07319 -0.06336 -0.05215 -0.03914 0.02904 0.03749 0.04816 0.06706 0.07423 0.08592 0.09240 0.10080 0.11201 0.11772 0.11849 0.12294 0.12548 0.13807 0.14272 0.14752 0.16054 0.16732 0.17912 0.19224 0.19868 0.20293 0.21359 0.21539 0.23355 0.23679 0.23936 0.24249 0.26186 0.27391 0.27751 0.29010 0.29140 0.29517 0.29939 0.30184 0.30250 0.30743 0.30809 0.32397 0.33275 0.33877 0.34774 0.35223 0.35549 0.36307 0.36418 0.36692 0.36790 0.37106 0.37382 0.38756 0.39960 0.40579 0.42597 0.42974 0.43805 0.44737 0.45114 0.45649 0.47948 0.48654 0.49168 0.49883 0.52123 0.52679 0.52834 0.53889 0.54275 0.54951 0.56737 0.56928 0.57742 0.58698 0.59574 0.61738 0.61782 0.61925 0.62139 0.63764 0.66321 0.66435 0.66743 0.67189 0.68299 0.71931 0.72151 0.72673 0.72888 0.77852 0.78949 0.80430 0.81631 0.84149 0.86210 0.87509 0.89266 0.90572 0.92819 0.93190 0.94702 0.96641 0.97410 1.01932 1.03060 1.04836 1.05421 1.07823 1.10132 1.12458 1.16246 1.21156 1.23282 1.25732 1.28097 1.28847 1.35097 1.36481 1.41494 1.43179 1.47387 1.50431 1.53838 1.54748 1.73248 1.73889 22.21621 22.23056 22.50965 22.52014 22.52150 22.52901 22.60060 22.60779 22.64441 22.64976 22.72519 22.73741 31.32407 31.32922 31.35202 31.49057 31.54384 41.43606 41.43918 41.54189 41.54329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H -0.197064 -0.205682 -0.201103 -0.203601 -0.407657 -0.163471 0.020464 -0.000801 0.022448 0.524098 -0.548085 0.428779 -0.376504 0.203581 -0.385946 0.398303 -0.147487 -0.412895 -0.348910 -0.364743 -0.164387 0.286525 0.280341 0.291404 0.246016 0.309043 0.261110 0.290210 0.321563 0.244452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N N C C C C C C C C C C C C -0.197064 -0.205682 -0.201103 -0.203601 -0.086095 -0.163471 0.020464 -0.000801 0.022448 0.524098 -0.261560 0.428779 -0.096163 0.203581 -0.094542 0.398303 0.098529 -0.103853 -0.087800 -0.074533 0.080066 0.00000 -7.33495777e-01 -1.14264773e+00 3.40974294e-02 4.23354267e+02 2.48438677e+01 2.13110879e+02 -5.31789595e-01 4.04546532e-01 6.70558504e+01 -6.4937 -0.0009 -0.0005 0.0004 0.7593 5.2207 14.5543 29.6841 33.0106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3574 29.6721 33.0071 51.0959 61.9305 105.2233 121.8436 163.0858 169.6143 187.4266 209.4593 244.5817 247.6013 267.5592 316.4105 357.7309 380.8341 411.3019 425.8797 429.6005 477.1877 508.0665 532.3844 533.4180 544.9083 631.8106 637.3634 660.5940 681.2911 683.2743 684.1241 702.4965 708.1435 725.5256 755.4370 794.7117 816.7225 820.6891 893.3489 912.5473 938.5881 943.6732 950.1222 959.6548 984.4620 985.5197 1000.5677 1001.0952 1070.5247 1079.6221 1079.8212 1089.5737 1162.3725 1167.6337 1174.5400 1198.8341 1217.0943 1221.5095 1254.8807 1280.2752 1305.2248 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