Gaussian 09 GINC-KIMIK2031 CBGUSER 000272371 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:11,13,8,10,7,9,5,12,4,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s6;s7s9;s8;s2s3;s12;s5;s7;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12759.inp" -scrdir="/scratch/" chk=000272371.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 000272371 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 13 4 8 6 12 12 5 7 6 14 9 10 15 11 16 17 10 18 19 20 21 22 13 23 24 25 1.3664 1.4685 1.3979 1.3938 1.2016 1.4028 1.4124 1.395 1.0883 1.4014 1.3917 1.0863 1.515 1.1036 1.1036 1.3998 1.085 1.0913 1.096 1.0992 1.0992 1.4883 1.1021 1.1021 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 5 4 4 6 2 2 5 4 4 10 1 1 1 11 11 16 6 6 10 7 7 9 8 8 8 20 20 21 2 2 3 12 12 12 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 12 5 7 7 6 14 14 5 9 9 10 15 15 11 16 17 16 17 17 10 18 18 9 19 19 20 21 22 21 22 22 3 13 13 23 24 25 24 25 25 118.4085 125.0886 124.8491 113.2058 121.9451 116.7163 122.3519 120.9318 124.509 112.1403 123.3507 118.8568 119.3551 121.788 102.9934 108.2569 108.2565 113.0522 113.0518 110.738 118.0027 120.3549 121.6425 121.1284 119.6193 119.2523 111.3156 111.3034 111.3038 108.1077 108.1078 106.5002 123.7195 106.6642 129.6164 110.708 110.706 112.6355 107.2801 107.6431 107.6484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 4 12 12 6 6 1 1 7 7 1 1 5 5 4 4 14 14 2 2 5 5 4 4 15 15 1 1 1 16 16 16 17 17 17 6 6 18 18 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 4 4 8 8 8 6 6 12 12 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 5 7 11 16 17 5 9 3 13 6 14 6 14 10 15 10 15 2 9 2 9 10 18 10 18 9 19 9 19 20 21 22 20 21 22 20 21 22 7 19 7 19 23 24 25 23 24 25 0.0034 -179.997 179.9973 -60.0503 60.0456 -0.0085 179.9929 0.0021 -179.9979 -179.9986 0.0017 0.0018 -179.9979 179.9988 -0.0013 -0.0015 179.9984 -179.9993 -0.0008 0.0004 179.9989 179.9982 -0.002 -0.0005 179.9993 0.0002 180.0 -179.9997 0.0001 -179.9985 -59.3177 59.3203 63.4114 -175.9078 -57.2698 -63.409 57.2719 175.9099 0.0008 -179.999 -179.999 0.0012 -120.5615 120.5977 0.0155 59.4386 -59.4023 -179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4838 LenP2D= 16414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.52D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.00786 0.00921 0.01135 0.01717 0.01774 0.01990 0.02031 0.02045 0.02066 0.02081 0.02091 0.02117 0.02132 0.02135 0.02151 0.05241 0.05453 0.05756 0.05798 0.07325 0.07562 0.10957 0.13474 0.14612 0.15558 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16050 0.16152 0.18494 0.22030 0.22528 0.23552 0.24038 0.24893 0.25000 0.26067 0.30066 0.31215 0.32225 0.33287 0.33306 0.33379 0.33447 0.33464 0.33771 0.34055 0.34079 0.34657 0.34683 0.35112 0.35346 0.36943 0.38407 0.40374 0.41852 0.43396 0.44752 0.45859 0.46133 0.49241 0.52621 0.69306 0.92544 RFO step: Lambda=-6.52670460D-06. 1 2 3 0.00237025 0.00000281 0.00000000 0.00000211 0.00000047 0.00000047 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 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 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 2.64717 2.79693 2.70829 2.66621 2.36184 2.68124 2.67810 2.67345 2.05739 2.66467 2.66083 2.06685 2.88349 2.09558 2.09563 2.66918 2.06574 2.06929 2.08884 2.08473 2.08477 2.86037 2.08627 2.08628 2.07582 2.06103 2.19158 2.15501 2.01491 2.11327 2.05667 2.13367 2.09284 2.17643 1.97406 2.13270 2.08311 2.07494 2.12514 1.86324 1.90809 1.90830 1.94486 1.94491 1.89393 2.06965 2.08459 2.12895 2.11097 2.08686 2.08535 1.91863 1.93223 1.93251 1.89372 1.89362 1.89215 2.18119 1.91076 2.19123 1.90520 1.90509 1.94561 1.87102 1.91766 1.91767 0.00054 3.14139 -3.13953 -1.03358 1.03752 0.00393 -3.13818 0.00081 -3.13991 3.13994 -0.00167 -0.00087 3.14071 -3.14053 0.00049 0.00034 3.14135 -3.14135 0.00081 0.00026 -3.14077 -3.14131 0.00009 -0.00022 3.14117 0.00027 3.14144 -3.14072 0.00044 -3.13973 -1.04772 1.05138 1.06118 -3.12999 -1.03089 -1.05716 1.03485 3.13395 -0.00033 -3.14150 3.14146 0.00030 -2.12122 2.12204 0.00044 1.02125 -1.01867 -3.14027 -0.00028 -0.00044 0.00037 -0.00138 -0.00003 -0.00017 0.00011 -0.00010 0.00012 0.00011 0.00015 -0.00005 -0.00005 0.00004 0.00003 0.00024 -0.00007 0.00001 -0.00010 0.00007 0.00007 0.00005 0.00001 0.00000 0.00007 -0.00051 -0.00021 -0.00037 0.00016 0.00021 -0.00016 0.00005 0.00011 -0.00023 0.00004 0.00019 -0.00007 0.00001 0.00006 -0.00009 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00008 0.00002 0.00006 -0.00010 0.00003 0.00007 0.00008 0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00011 0.00031 -0.00020 0.00012 0.00010 0.00011 -0.00005 -0.00015 -0.00014 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00005 -0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00002 0.00002 -0.00005 -0.00001 0.00014 -0.00022 0.00011 -0.00090 -0.00015 -0.00017 -0.00005 -0.00028 -0.00011 -0.00012 -0.00012 -0.00015 0.00012 -0.00003 -0.00003 -0.00016 -0.00016 -0.00004 0.00005 -0.00018 -0.00018 0.00004 -0.00002 -0.00003 -0.00007 0.00090 -0.00016 0.00036 -0.00045 0.00010 -0.00031 0.00033 -0.00002 -0.00003 -0.00033 0.00037 0.00009 0.00006 -0.00015 0.00034 -0.00014 -0.00013 -0.00014 -0.00012 0.00019 -0.00012 0.00016 -0.00004 -0.00013 0.00005 0.00008 0.00084 -0.00018 -0.00016 0.00001 0.00002 -0.00053 -0.00032 0.00037 -0.00005 0.00034 0.00034 0.00012 -0.00004 -0.00038 -0.00037 -0.00016 -0.00020 0.00003 -0.00002 0.00005 0.00008 0.00013 -0.00012 0.00004 -0.00013 -0.00007 -0.00009 -0.00004 0.00008 0.00007 0.00005 0.00004 0.00012 0.00007 0.00007 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00020 0.00023 -0.00066 -0.00016 0.00027 -0.00062 -0.00022 0.00021 -0.00068 -0.00004 -0.00001 -0.00006 -0.00002 0.00012 -0.00022 -0.00006 0.00028 -0.00005 0.00010 -0.00028 -0.00177 0.00161 -0.00394 0.00038 -0.00054 0.00004 -0.00032 0.00023 0.00014 0.00031 -0.00017 -0.00011 0.00016 0.00015 0.00050 -0.00024 -0.00001 -0.00029 0.00017 0.00016 0.00017 0.00000 -0.00003 0.00022 -0.00247 -0.00005 -0.00166 0.00052 0.00114 -0.00115 0.00052 0.00062 -0.00038 -0.00057 0.00095 -0.00032 0.00011 0.00020 -0.00040 0.00041 0.00036 -0.00011 -0.00025 0.00001 -0.00025 0.00003 0.00022 -0.00038 -0.00002 0.00039 0.00051 -0.00001 -0.00011 0.00015 0.00016 -0.00071 0.00011 0.00156 -0.00166 0.00064 0.00046 0.00060 0.00002 -0.00090 -0.00082 -0.00058 -0.00021 0.00092 0.00078 0.00125 0.00092 0.00056 0.00102 -0.00243 0.00030 0.00007 -0.00009 -0.00033 -0.00032 -0.00022 0.00004 0.00014 -0.00031 0.00007 -0.00008 0.00030 0.00034 0.00029 0.00000 -0.00005 0.00004 0.00012 -0.00007 0.00002 0.00023 0.00074 -0.00023 0.00004 0.00055 -0.00042 0.00027 0.00078 -0.00019 -0.00006 -0.00014 0.00000 -0.00009 0.00227 0.00163 0.00196 -0.00121 -0.00185 -0.00151 -0.00014 -0.00200 0.00172 -0.00484 0.00023 -0.00071 -0.00001 -0.00060 0.00012 0.00002 0.00019 -0.00032 0.00001 0.00013 0.00011 0.00034 -0.00039 -0.00005 -0.00024 -0.00001 -0.00002 0.00021 -0.00003 -0.00005 0.00015 -0.00157 -0.00021 -0.00130 0.00007 0.00124 -0.00146 0.00086 0.00060 -0.00041 -0.00091 0.00132 -0.00023 0.00018 0.00005 -0.00006 0.00027 0.00023 -0.00025 -0.00037 0.00021 -0.00037 0.00019 0.00018 -0.00050 0.00003 0.00047 0.00134 -0.00020 -0.00027 0.00016 0.00018 -0.00124 -0.00021 0.00192 -0.00171 0.00097 0.00080 0.00073 -0.00002 -0.00129 -0.00119 -0.00074 -0.00040 0.00095 0.00076 0.00130 0.00100 0.00069 0.00090 -0.00239 0.00017 -0.00001 -0.00018 -0.00036 -0.00024 -0.00014 0.00008 0.00018 -0.00019 0.00015 -0.00001 0.00032 0.00029 0.00025 -0.00001 -0.00004 0.00006 0.00011 -0.00004 0.00001 0.00002 0.00097 -0.00089 -0.00012 0.00082 -0.00104 0.00005 0.00099 -0.00087 -0.00010 -0.00015 -0.00006 -0.00011 0.00239 0.00141 0.00190 -0.00092 -0.00190 -0.00141 2.64702 2.79494 2.71001 2.66137 2.36207 2.68053 2.67809 2.67285 2.05752 2.66470 2.66101 2.06653 2.88350 2.09571 2.09575 2.66952 2.06535 2.06924 2.08860 2.08472 2.08475 2.86058 2.08624 2.08622 2.07597 2.05947 2.19136 2.15371 2.01497 2.11451 2.05521 2.13453 2.09345 2.17602 1.97315 2.13402 2.08288 2.07512 2.12519 1.86319 1.90836 1.90852 1.94460 1.94454 1.89414 2.06928 2.08478 2.12913 2.11047 2.08689 2.08582 1.91997 1.93203 1.93225 1.89388 1.89380 1.89091 2.18097 1.91269 2.18952 1.90617 1.90589 1.94633 1.87100 1.91637 1.91648 -0.00020 3.14099 -3.13858 -1.03282 1.03883 0.00493 -3.13749 0.00171 3.14089 3.14011 -0.00167 -0.00105 3.14035 -3.14077 0.00034 0.00043 3.14154 -3.14153 0.00096 0.00025 -3.14045 -3.14102 0.00034 -0.00023 3.14113 0.00033 3.14155 -3.14076 0.00045 -3.13970 -1.04675 1.05049 1.06106 -3.12917 -1.03193 -1.05711 1.03584 3.13308 -0.00043 3.14154 3.14140 0.00019 -2.11883 2.12345 0.00234 1.02033 -1.02057 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001376 0.000174 0.007103 0.002370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.692414e-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 1 1 2 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 13 4 8 6 12 12 5 7 6 14 9 10 15 11 16 17 10 18 19 20 21 22 13 23 24 25 1.4008 1.4801 1.4332 1.4109 1.2498 1.4189 1.4172 1.4147 1.0887 1.4101 1.408 1.0937 1.5259 1.1089 1.109 1.4125 1.0931 1.095 1.1054 1.1032 1.1032 1.5136 1.104 1.104 1.0985 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 6 1 1 5 4 4 6 2 2 5 4 4 10 1 1 1 11 11 16 6 6 10 7 7 9 8 8 8 20 20 21 2 2 3 12 12 12 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 12 5 7 7 6 14 14 5 9 9 10 15 15 11 16 17 16 17 17 10 18 18 9 19 19 20 21 22 21 22 22 3 13 13 23 24 25 24 25 25 118.0885 125.568 123.4728 115.4456 121.0816 117.8384 122.2506 119.911 124.7002 113.1051 122.1947 119.3535 118.8851 121.7614 106.756 109.3254 109.3375 111.4321 111.4354 108.5144 118.582 119.4381 121.9799 120.9497 119.5683 119.482 109.9292 110.7087 110.7249 108.5019 108.4967 108.4121 124.9728 109.4788 125.5484 109.1599 109.1539 111.4751 107.2017 109.8738 109.8744 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 8 8 4 4 4 12 12 6 6 1 1 7 7 1 1 5 5 4 4 14 14 2 2 5 5 4 4 15 15 1 1 1 16 16 16 17 17 17 6 6 18 18 2 2 2 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 4 4 8 8 8 6 6 12 12 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 5 7 11 16 17 5 9 3 13 6 14 6 14 10 15 10 15 2 9 2 9 10 18 10 18 9 19 9 19 20 21 22 20 21 22 20 21 22 7 19 7 19 23 24 25 23 24 0.0309 179.9882 -179.8816 -59.2196 59.4456 0.2253 -179.8046 0.0464 180.0964 179.9054 -0.0954 -0.0496 179.9496 -179.9388 0.0279 0.0196 179.9863 -179.986 0.0465 0.0148 -179.9527 -179.9838 0.0049 -0.0129 179.9758 0.0157 179.991 -179.95 0.0253 -179.8931 -60.0297 60.2397 60.8014 -179.3352 -59.0658 -60.5709 59.2925 179.5619 -0.0191 180.0056 179.9925 0.0172 -121.5369 121.5841 0.0253 58.5136 -58.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 168.10519999999997 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H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85935 0.94408 0.90008 1.11796 1.02897 1.30230 0.31000 0.19315 0.46541 1.13230 0.85934 0.94789 0.87607 1.12000 1.10890 1.23259 0.30463 0.22718 0.47213 1.13243 0.85925 0.97322 0.83120 1.21671 1.18374 1.02061 0.30795 0.31104 0.36435 1.17442 0.81394 0.77885 0.27916 0.82555 0.92587 0.80312 -0.01153 -0.15660 0.19621 1.17420 0.81408 0.74034 0.54509 0.89252 0.96710 0.82590 0.05095 0.19182 0.28512 1.17442 0.81392 0.77555 0.30319 0.78264 0.93671 0.83248 -0.04610 -0.13847 0.20024 1.17431 0.81411 0.74885 0.54231 0.94593 0.90230 0.79807 0.14131 0.09214 0.24511 1.17441 0.81418 0.75064 0.60874 0.93837 0.68212 0.96972 0.08424 0.03934 0.18386 1.17429 0.81410 0.74690 0.54699 0.94284 0.90333 0.80517 0.14161 0.11026 0.25134 1.17439 0.81414 0.75712 0.49788 0.91976 0.94677 0.75344 -0.08805 0.13876 0.24367 1.17420 0.81431 0.72627 0.68412 0.86275 0.93028 0.93808 0.12256 0.21273 0.23240 1.17459 0.81400 0.81325 0.20111 0.93944 0.79497 0.73493 0.02598 0.09039 0.14866 1.17414 0.81433 0.72702 0.71409 0.86277 0.95994 0.93736 0.14269 0.23110 0.21746 0.50559 0.17015 0.51485 0.22811 0.51630 0.26764 0.51629 0.26763 0.51531 0.22442 0.51823 0.25115 0.51156 0.27847 0.50995 0.25617 0.50994 0.25616 0.50349 0.24836 0.50349 0.24836 0.50458 0.22733 -0.9655 -0.4706 -0.0636 1.0759 -63.4290 -73.2174 -78.0907 -2.6274 1.2942 -0.3635 8.1500 -1.6384 -6.5117 -2.6274 1.2942 -0.3635 -57.1069 63.6218 1.1334 9.6696 -17.1932 -2.1453 -7.0777 2.4401 -0.0780 -2.0878 -2546.5616 -1170.9986 -116.8096 40.5074 -92.5612 -40.3569 11.0874 -106.8426 19.3690 -602.4732 -472.8446 -229.9911 6.7500 -28.9648 5.1218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:11,13,8,10,7,9,5,12,4,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s6;s7s9;s8;s2s3;s12;s5;s7;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.998754 0.000000 4.965293 2.360978 0.000000 1.400820 3.780152 4.265050 0.000000 2.483520 2.522680 2.887439 1.418851 0.000000 3.740116 1.433167 2.964300 2.426793 1.414730 0.000000 2.382568 4.239168 5.324889 1.417187 2.469356 2.811383 0.000000 1.480074 5.281595 4.551774 2.470889 2.882836 4.296081 3.743027 0.000000 4.227329 2.372419 4.340817 2.829261 2.472963 1.410085 2.454244 5.148857 0.000000 3.681201 3.682294 5.342072 2.438721 2.839927 2.426753 1.408048 4.908498 1.412468 0.000000 2.412697 6.806534 5.976396 3.731941 4.379973 5.784392 4.784027 1.525877 6.530229 6.092282 0.000000 5.451713 1.410898 1.249833 4.470568 3.059265 2.529215 5.252408 5.345684 3.722436 4.940107 6.841218 0.000000 6.957869 2.388723 2.460273 5.928207 4.534480 3.779015 6.584241 6.843872 4.718260 6.065204 8.327064 1.513641 0.000000 2.783476 2.783405 2.183465 2.201609 1.088726 2.173222 3.466537 2.583594 3.450353 3.928413 4.099284 2.778263 4.288185 0.000000 2.565851 5.332845 6.333913 2.168444 3.448601 3.904864 1.093729 4.043361 3.454019 2.190919 4.773287 6.328500 7.675319 4.359441 0.000000 2.122892 5.003471 4.081809 2.753508 2.820270 4.172783 4.073738 1.108932 5.151770 5.093592 2.189660 4.933428 6.394159 2.333472 4.509990 0.000000 2.123068 5.008486 4.090762 2.755304 2.823955 4.177184 4.075091 1.108961 5.155500 5.096016 2.189723 4.940102 6.399474 2.337159 4.510346 1.800148 0.000000 5.320473 2.536324 4.811091 3.922130 3.451827 2.167596 3.454227 6.213921 1.093144 2.196710 7.614453 3.944827 4.615775 4.334839 4.374204 6.168437 6.172457 0.000000 4.550183 4.543721 6.374770 3.431004 3.934948 3.420288 2.168720 5.872375 2.171759 1.095022 6.952289 5.875200 6.881610 5.023418 2.524218 6.098208 6.100352 2.530469 0.000000 3.385230 7.287891 6.110667 4.601430 5.009108 6.422142 5.766245 2.167938 7.316791 7.019370 1.105365 7.113828 8.544538 4.508006 5.839038 2.534760 2.533340 8.380196 7.930902 0.000000 2.664661 7.256921 6.582148 3.999887 4.804124 6.163818 4.879700 2.176199 6.787054 6.222988 1.103190 7.385406 8.875082 4.647765 4.723512 3.106209 2.535888 7.871198 7.004431 1.792427 0.000000 2.666657 7.253822 6.575826 4.000407 4.802724 6.161731 4.881037 2.176419 6.785765 6.223208 1.103211 7.380618 8.870785 4.645869 4.726243 2.534652 3.106441 7.869536 7.005075 1.792386 1.789668 0.000000 7.439467 3.132692 2.790610 6.486040 5.092621 4.452348 7.207255 7.216035 5.426531 6.744870 8.658410 2.146356 1.104005 4.740263 8.286603 6.615382 6.858423 5.343547 7.572895 8.798288 9.313851 9.136686 0.000000 7.436063 3.132946 2.789680 6.483484 5.089587 4.451777 7.206282 7.211173 5.427870 6.745541 8.654042 2.146282 1.104010 4.735172 8.285659 6.847460 6.615425 5.346612 7.574506 8.792771 9.137829 9.305501 1.777237 0.000000 7.344580 2.406050 3.337728 6.176731 4.863145 3.828780 6.607089 7.434223 4.462947 5.868362 8.949075 2.171447 1.098479 4.851003 7.696891 7.036180 7.040114 4.114151 6.550685 9.272385 9.448831 9.445779 1.802780 1.802790 0.000000 1.1132051 0.4753755 0.3352604 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4827 LenP2D= 16290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.76D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.858791964386 -612.864842397172 -0.006050432786 -613.041725791341 -0.176883394168 -613.026950136503 0.014775654838 -613.126222504953 -0.099272368450 -613.144487075008 -0.018264570055 -613.145649970124 -0.001162895116 -613.145859696892 -0.000209726768 -613.145869905482 -0.000010208590 -613.145878946579 -0.000009041097 -613.145878781733 0.000000164845 -613.145879155997 -0.000000374264 -613.145879183601 -0.000000027604 -613.145879200568 -0.000000016966 -613.145879203240 -0.000000002673 -613.145879203289 -0.000000000048 -613.145879203301 -0.000000000013 -613.145879203 17 6.109338554091e+02 -2.965392710907e+03 9.748249264944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79841995e-01 -1.85149719e-01 -2.50120069e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013652070 -0.006534837 0.001312356 -0.011584932 0.007544445 -0.001159258 0.041262315 -0.061390814 0.005271887 0.000302929 0.015914944 -0.000463794 0.007816739 -0.010019154 0.000961569 -0.005300710 0.009100572 -0.000691878 0.000349859 -0.001194387 0.000041650 0.005356910 0.007843834 0.000181127 0.001478277 0.001786806 0.000071229 -0.001547891 0.013179966 -0.000551857 0.006148480 -0.006405036 0.000691353 -0.038403464 0.049859755 -0.004650051 -0.022276149 -0.003508790 -0.001694881 0.000343391 0.000984834 -0.000054230 0.004637701 0.000904416 0.000358203 -0.001075540 -0.005030076 0.000820934 -0.000956069 -0.005066024 -0.000673099 -0.005212525 0.001032579 -0.000461683 0.000332430 0.002947685 -0.000063703 0.000819983 -0.006252429 0.000264254 -0.000885333 0.000760513 -0.003863000 -0.001476754 0.000976568 0.003636521 0.000741847 -0.003010145 0.000921680 0.000852781 -0.003050437 -0.000607008 0.004623655 -0.001374786 0.000401679 0.061390814 0.012398051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.155988411165 -613.156038213853 -0.000049802687 -613.156024602936 0.000013610917 -613.156040367093 -0.000015764157 -613.156009157623 0.000031209469 -613.156009048644 0.000000108979 -613.156009368888 -0.000000320244 -613.156009385328 -0.000000016439 -613.156009394974 -0.000000009647 -613.156009395211 -0.000000000237 -613.156009395346 -0.000000000135 -613.156009395359 -0.000000000013 -613.156009395 12 6.102187247527e+02 -2.941178544890e+03 9.631623201786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.822234 -18.788764 -18.770808 -10.044204 -9.975497 -9.967332 -9.954124 -9.913658 -9.912375 -9.906265 -9.905005 -9.902947 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0.928277 0.937822 0.946905 0.999163 1.033037 1.046232 1.055878 1.072656 1.081813 1.085712 1.094884 1.118248 1.146004 1.170809 1.175382 1.227647 1.261983 1.288598 1.381154 1.467714 1.647128 1.683526 1.811553 22.271762 22.358619 22.501286 22.544045 22.552299 22.601919 22.628069 22.651489 22.686773 22.773823 41.501812 41.509913 41.572745 29.115057 29.116107 29.116933 15.958815 15.957106 15.956740 15.959564 15.954954 15.956157 15.953145 15.954443 15.954595 15.956341 2.514653 2.525316 2.809006 1.592509 1.637980 1.554823 1.647736 1.665375 1.656642 1.657551 1.535796 1.624986 1.550566 1.661098 1.328388 1.150178 1.201526 1.639399 1.827466 1.217116 1.231481 1.332286 1.548788 1.166947 1.312350 1.500343 1.752694 1.329326 1.922569 1.670121 2.189033 1.649833 2.438185 1.426938 1.730401 1.996412 1.570268 1.875622 2.269411 2.157760 1.221161 1.213679 1.840957 1.412114 1.600085 1.047648 1.205276 1.303418 1.676372 1.101500 1.183263 1.117271 1.615592 1.342789 1.123386 2.047198 1.761083 1.195519 1.474198 1.203717 1.130545 1.576521 1.207842 1.319809 1.524590 1.223714 1.383167 1.245103 1.824543 1.679811 1.765339 1.854978 1.389616 1.686668 2.066538 2.485349 1.366745 1.994700 1.524175 1.860739 2.271766 2.535279 2.443881 1.477769 1.472879 3.025557 2.348450 2.099605 2.270785 2.175964 2.757049 2.009912 2.593519 2.106584 2.923815 2.272235 2.684098 2.370497 2.726479 2.572217 2.786389 2.970346 2.972507 2.901780 2.916137 2.961826 3.018623 2.964350 2.814173 2.874089 2.541451 2.707121 2.499260 2.668848 2.597938 2.860655 2.770902 2.813455 2.751780 2.708061 2.739196 2.834015 2.653917 2.919852 3.060292 4.912214 5.358895 5.425921 57.408681 57.405252 57.404707 57.405226 57.404363 57.387147 57.383260 57.395030 57.398654 57.382821 105.850156 105.843065 105.840997 6.102187247527D+02 PT626.100S 2018-03-14T17:04:06.000+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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.253594 -0.281015 -0.200499 0.371007 -0.487118 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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 -18.82223 -18.78876 -18.77081 -10.04420 -9.97550 -9.96733 -9.95412 -9.91366 -9.91237 -9.90627 -9.90501 -9.90295 -9.89213 -1.01887 -0.96459 -0.94899 -0.78103 -0.71505 -0.69923 -0.67531 -0.66205 -0.59675 -0.57004 -0.53498 -0.51677 -0.46906 -0.44852 -0.44193 -0.42867 -0.42617 -0.42340 -0.40187 -0.38874 -0.36979 -0.36743 -0.35285 -0.34951 -0.34587 -0.33904 -0.32225 -0.32165 -0.31639 -0.30094 -0.28045 -0.26586 -0.23479 -0.22199 -0.19232 -0.06510 -0.03159 -0.02102 0.04840 0.06288 0.08751 0.09794 0.10410 0.11200 0.12342 0.13104 0.13942 0.15005 0.15315 0.15978 0.16425 0.16787 0.16798 0.17872 0.18669 0.18918 0.20508 0.22522 0.23440 0.24107 0.25416 0.25597 0.25968 0.26987 0.27675 0.28406 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85934 0.94521 0.91005 1.10621 1.01625 1.30400 0.32754 0.19852 0.46996 1.13236 0.85931 0.94998 0.88801 1.11033 1.08997 1.23263 0.31999 0.23364 0.47429 1.13253 0.85917 0.97613 0.85706 1.21048 1.15334 1.01599 0.32993 0.32143 0.37853 1.17447 0.81398 0.77675 0.30813 0.81050 0.91610 0.80120 -0.00489 -0.16142 0.20035 1.17425 0.81409 0.74206 0.55382 0.88234 0.96471 0.81453 0.03906 0.18859 0.28482 1.17448 0.81394 0.77323 0.33880 0.76805 0.92260 0.83044 -0.03886 -0.14606 0.20535 1.17433 0.81413 0.74879 0.55282 0.94089 0.89835 0.79187 0.13398 0.08424 0.24673 1.17442 0.81421 0.74799 0.61148 0.93527 0.67822 0.96609 0.09185 0.04077 0.18150 1.17432 0.81412 0.74707 0.55918 0.93882 0.89829 0.79802 0.13509 0.10387 0.25203 1.17442 0.81417 0.75673 0.51048 0.90890 0.94250 0.75336 -0.07602 0.13660 0.24608 1.17422 0.81433 0.72507 0.69127 0.86306 0.92054 0.93597 0.12715 0.20038 0.23471 1.17471 0.81403 0.81437 0.23713 0.92106 0.77596 0.71694 0.03197 0.08386 0.16195 1.17417 0.81434 0.72821 0.71651 0.84954 0.95899 0.93755 0.13778 0.22455 0.21527 0.50583 0.17157 0.51140 0.23610 0.51442 0.27111 0.51442 0.27125 0.51158 0.23243 0.51557 0.25346 0.50740 0.28356 0.50857 0.26020 0.50858 0.26023 0.50257 0.24759 0.50256 0.24763 0.50642 0.23401 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.269427 -0.290508 -0.234589 0.364827 -0.458271 0.358028 -0.386143 -0.241821 -0.420811 -0.167217 -0.686690 0.268015 -0.756914 0.322593 0.252498 0.214465 0.214327 0.255990 0.230968 0.209039 0.231227 0.231193 0.249840 0.249809 0.259573 0.00000 -3.99562068e-01 -1.02329748e-01 -3.24595178e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0156 -0.2601 -0.0825 1.0516 -64.0037 -72.5630 -78.5405 -2.7679 1.2942 -0.3705 7.6987 -0.8606 -6.8381 -2.7679 1.2942 -0.3705 -61.1047 60.8410 1.2876 10.0764 -21.3632 -2.3305 -7.1426 0.3931 -0.1880 -2.3090 -2599.3745 -1234.8051 -117.8804 37.8292 -94.7921 -45.2378 11.9751 -107.6451 20.3593 -610.5170 -479.5161 -244.3402 7.1821 -28.1848 2.4862 0 -613.1560094 6.085E-9 2.992E-4 5.7237652,-0.6398315,-5.0839337,-2.0578478,0.9622405,-0.2754532 C01 [X(C10H12O3)] -0.3995621 -0.1023297 -0.0324595 @ -0.000009561 -0.000319092 -0.000025961 -0.000581883 -0.001515655 -0.000008237 -0.000049003 -0.000001489 0.000024368 -0.000100656 -0.000056939 0.000021093 0.000049201 -0.000217881 0.000004492 0.000655815 0.000216230 0.000075792 0.000217747 0.000076688 0.000014957 -0.000202353 0.000446868 -0.000006264 -0.000349924 0.000036736 -0.000032282 0.000053781 0.000187629 -0.000003865 -0.000221645 -0.000241243 -0.000019145 0.000325032 0.001554545 -0.000101006 0.000327376 -0.000325243 0.000067732 0.000022285 -0.000117431 0.000002019 -0.000029740 -0.000043562 -0.000002939 -0.000004559 -0.000005926 0.000044946 0.000017323 -0.000009543 -0.000043706 0.000051013 -0.000047847 0.000007450 0.000023048 0.000005525 -0.000004306 0.000038792 0.000097307 -0.000000278 0.000069395 0.000071361 -0.000010771 0.000059263 0.000072379 0.000019520 -0.000116980 0.000067581 0.000007573 -0.000098656 0.000062693 -0.000021644 -0.000145111 0.000006309 -0.000009538 168.10519999999997 AuxInfo=1/0/N:11,13,8,10,7,9,5,12,4,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s6;s7s9;s8;s2s3;s12;s5;s7;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000272371 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:11,13,8,10,7,9,5,12,4,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s6;s7s9;s8;s2s3;s12;s5;s7;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13178.inp" -scrdir="/scratch/" chk=000272371-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 000272371 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.001565 0.000301 0.013993 0.003762 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.914922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.6415255079 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:11,13,8,10,7,9,5,12,4,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s6;s7s9;s8;s2s3;s12;s5;s7;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.998754 0.000000 4.965293 2.360978 0.000000 1.400820 3.780152 4.265050 0.000000 2.483519 2.522681 2.887440 1.418850 0.000000 3.740116 1.433167 2.964300 2.426793 1.414730 0.000000 2.382568 4.239168 5.324888 1.417187 2.469356 2.811383 0.000000 1.480075 5.281595 4.551775 2.470889 2.882836 4.296082 3.743027 0.000000 4.227329 2.372419 4.340817 2.829261 2.472964 1.410085 2.454244 5.148858 0.000000 3.681201 3.682293 5.342071 2.438721 2.839926 2.426753 1.408049 4.908499 1.412468 0.000000 2.412697 6.806534 5.976396 3.731941 4.379972 5.784393 4.784027 1.525877 6.530229 6.092282 0.000000 5.451713 1.410898 1.249832 4.470567 3.059265 2.529215 5.252407 5.345684 3.722436 4.940106 6.841218 0.000000 6.957868 2.388723 2.460271 5.928206 4.534480 3.779014 6.584241 6.843871 4.718260 6.065203 8.327064 1.513641 0.000000 2.783477 2.783405 2.183465 2.201609 1.088727 2.173222 3.466537 2.583594 3.450353 3.928413 4.099284 2.778262 4.288184 0.000000 2.565851 5.332846 6.333914 2.168446 3.448601 3.904865 1.093730 4.043362 3.454020 2.190920 4.773287 6.328500 7.675319 4.359442 0.000000 2.122892 5.003471 4.081810 2.753507 2.820269 4.172783 4.073737 1.108932 5.151770 5.093591 2.189660 4.933427 6.394158 2.333471 4.509990 0.000000 2.123068 5.008487 4.090762 2.755304 2.823955 4.177185 4.075090 1.108961 5.155501 5.096015 2.189723 4.940102 6.399474 2.337160 4.510346 1.800148 0.000000 5.320472 2.536324 4.811091 3.922130 3.451827 2.167596 3.454227 6.213921 1.093144 2.196710 7.614453 3.944827 4.615776 4.334839 4.374204 6.168437 6.172457 0.000000 4.550182 4.543721 6.374769 3.431004 3.934948 3.420288 2.168721 5.872376 2.171760 1.095022 6.952289 5.875200 6.881610 5.023418 2.524219 6.098208 6.100352 2.530469 0.000000 3.385230 7.287891 6.110668 4.601430 5.009109 6.422143 5.766245 2.167937 7.316791 7.019370 1.105365 7.113828 8.544538 4.508007 5.839038 2.534761 2.533340 8.380196 7.930902 0.000000 2.664661 7.256921 6.582148 3.999887 4.804123 6.163818 4.879700 2.176199 6.787054 6.222988 1.103190 7.385406 8.875081 4.647765 4.723512 3.106209 2.535888 7.871198 7.004431 1.792427 0.000000 2.666658 7.253823 6.575826 4.000407 4.802724 6.161731 4.881037 2.176419 6.785766 6.223208 1.103211 7.380618 8.870784 4.645870 4.726244 2.534652 3.106441 7.869536 7.005076 1.792385 1.789668 0.000000 7.439466 3.132691 2.790609 6.486038 5.092621 4.452347 7.207254 7.216034 5.426530 6.744869 8.658410 2.146356 1.104005 4.740262 8.286603 6.615381 6.858423 5.343547 7.572895 8.798288 9.313851 9.136685 0.000000 7.436062 3.132946 2.789679 6.483483 5.089587 4.451777 7.206282 7.211173 5.427869 6.745540 8.654042 2.146282 1.104010 4.735172 8.285660 6.847459 6.615425 5.346612 7.574506 8.792772 9.137829 9.305501 1.777237 0.000000 7.344579 2.406050 3.337728 6.176731 4.863145 3.828780 6.607089 7.434223 4.462947 5.868361 8.949075 2.171448 1.098480 4.851003 7.696892 7.036180 7.040114 4.114151 6.550686 9.272386 9.448831 9.445780 1.802780 1.802789 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:11,13,8,10,7,9,5,12,4,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3CC3C3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s6;s7s9;s8;s2s3;s12;s5;s7;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1132052 0.4753756 0.3352605 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= 5253 NPrTT= 26874 LenC2= 4827 LenP2D= 16290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.76D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.870903445337 -612.815212169861 0.055691275476 -613.021364582532 -0.206152412671 -613.005966332524 0.015398250008 -613.119321583882 -0.113355251357 -613.154191094614 -0.034869510732 -613.155608623275 -0.001417528661 -613.155996248768 -0.000387625493 -613.156012810832 -0.000016562064 -613.156014075859 -0.000001265027 -613.155999908396 0.000014167462 -613.155999856616 0.000000051780 -613.156000047784 -0.000000191168 -613.156000086486 -0.000000038703 -613.156000106158 -0.000000019672 -613.156000106344 -0.000000000186 -613.156000106381 -0.000000000037 -613.156000106380 0.000000000001 -613.156000106 18 6.102187300777e+02 -2.941178569554e+03 9.631623138624e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.81D+02 9.53D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.28D+02 2.83D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 4.96D-01 9.97D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.30D-04 1.26D-03. 48 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 2.08D-08 1.65D-05. 9 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 2.15D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 8.06D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.846 -1.894 142.841 0.000 -0.029 62.949 270.305 3.980 276.760 -0.007 -0.031 95.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT914.800S 2018-03-14T17:08:03.000+01:00 -18.82224 -18.78876 -18.77081 -10.04421 -9.97550 -9.96733 -9.95412 -9.91366 -9.91238 -9.90627 -9.90500 -9.90295 -9.89213 -1.01887 -0.96459 -0.94899 -0.78103 -0.71505 -0.69923 -0.67530 -0.66205 -0.59675 -0.57004 -0.53498 -0.51677 -0.46907 -0.44853 -0.44194 -0.42867 -0.42617 -0.42340 -0.40187 -0.38874 -0.36979 -0.36743 -0.35285 -0.34951 -0.34587 -0.33904 -0.32225 -0.32165 -0.31640 -0.30094 -0.28045 -0.26586 -0.23479 -0.22199 -0.19232 -0.06510 -0.03159 -0.02103 0.04840 0.06288 0.08751 0.09794 0.10410 0.11199 0.12342 0.13103 0.13942 0.15004 0.15315 0.15978 0.16425 0.16786 0.16797 0.17872 0.18669 0.18917 0.20508 0.22521 0.23439 0.24105 0.25415 0.25596 0.25966 0.26987 0.27675 0.28401 0.29026 0.30217 0.30420 0.31398 0.32944 0.34700 0.35486 0.36492 0.37200 0.38018 0.38319 0.39602 0.40740 0.41027 0.41861 0.42892 0.44780 0.45997 0.47847 0.49220 0.50914 0.51824 0.56241 0.58573 0.60687 0.63080 0.63686 0.66802 0.69542 0.70127 0.70923 0.76162 0.78546 0.81855 0.82027 0.84895 0.85848 0.88833 0.90785 0.92828 0.93782 0.94689 0.99917 1.03303 1.04623 1.05587 1.07266 1.08181 1.08571 1.09486 1.11823 1.14598 1.17079 1.17538 1.22763 1.26198 1.28860 1.38115 1.46771 1.64712 1.68351 1.81154 22.27176 22.35861 22.50129 22.54404 22.55230 22.60192 22.62807 22.65149 22.68677 22.77382 41.50181 41.50991 41.57275 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.269462 -0.290457 -0.234528 0.364986 -0.458221 0.357899 -0.386133 -0.241762 -0.420844 -0.167254 -0.686671 0.267928 -0.756912 0.322576 0.252489 0.214452 0.214303 0.255981 0.230984 0.209032 0.231217 0.231183 0.249835 0.249808 0.259572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.269462 -0.290457 -0.234528 0.364986 -0.135646 0.357899 -0.133644 0.186993 -0.164863 0.063730 -0.015238 0.267928 0.002303 0.00000 4.02784332e-01 -9.44923663e-02 3.42989925e-03 1.59845512e+02 -1.89362211e+00 1.42840668e+02 -2.51617160e-04 -2.86772759e-02 6.29493639e+01 -77.7367 -7.0619 -4.0396 -0.0004 0.0005 0.0008 6.1622 37.5567 65.7518 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 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 -77.7235 37.1691 65.6931 82.0028 92.5564 117.0426 184.6198 228.0910 247.8348 259.6041 282.9173 323.9642 352.6214 437.6910 454.3070 506.2972 558.8615 578.2741 604.5422 650.6273 688.3262 702.0191 789.5486 822.8800 824.1799 883.8564 884.6190 894.8531 962.6349 970.0486 980.7784 1003.5490 1033.6183 1044.9775 1078.0100 1114.5764 1124.4177 1134.1110 1165.3591 1174.7404 1241.0304 1262.7235 1295.9824 1366.1959 1383.9013 1390.6198 1400.2131 1428.7681 1453.5298 1457.0041 1461.4707 1469.5011 1480.2463 1491.7014 1591.4316 1609.3689 1645.5779 2961.9871 2996.8788 3008.7051 3021.6304 3093.6602 3095.2276 3106.7086 3143.8598 3145.6843 3169.8788 3181.1966 3217.8969 1.0321 5.9335 3.3047 3.3793 4.0386 1.9668 4.3872 2.3665 1.6670 5.0005 3.6622 4.8175 4.7875 4.0285 3.1163 4.3999 3.3309 5.9782 4.9122 6.1614 2.1064 6.4834 1.4558 1.1175 4.5994 4.4153 1.4424 1.3968 3.7009 1.3180 5.9885 1.8940 2.6379 1.6033 1.5175 1.9531 2.1769 1.4373 1.1138 3.7450 5.7413 1.1412 1.3087 1.3848 1.2295 4.3709 1.3790 3.1717 1.0653 1.0458 1.0400 1.7100 1.1916 1.1828 6.3650 7.2867 10.8665 1.0556 1.0363 1.0367 1.1076 1.0987 1.0972 1.1015 1.0874 1.1009 1.0929 1.0985 1.0915 0.0037 0.0048 0.0084 0.0134 0.0204 0.0159 0.0881 0.0725 0.0603 0.1986 0.1727 0.2979 0.3507 0.4547 0.3790 0.6645 0.6129 1.1778 1.0577 1.5367 0.5880 1.8826 0.5347 0.4458 1.8407 2.0323 0.6651 0.6590 2.0206 0.7307 3.3940 1.1239 1.6605 1.0315 1.0390 1.4296 1.6216 1.0892 0.8912 3.0450 5.2099 1.0721 1.2950 1.5229 1.3874 4.9801 1.5930 3.8147 1.3261 1.3080 1.3088 2.1756 1.5383 1.5506 9.4979 11.1196 17.3372 5.4565 5.4835 5.5291 5.9582 6.1955 6.1931 6.2637 6.3326 6.4187 6.4701 6.5499 6.6591 0.8886 5.1184 0.8859 0.0031 1.8146 5.3212 2.3724 0.0355 1.5637 0.0032 3.5570 1.4673 2.0866 0.2903 3.4343 12.8922 1.5404 6.1749 0.1514 7.1639 25.6419 1.7286 56.3319 17.9074 6.4649 35.6666 4.2227 34.1623 71.6078 1.6350 8.6981 87.3921 59.8663 9.7412 16.7253 17.9419 110.7436 4.5941 0.3901 465.0009 224.8170 0.0609 10.9738 13.2505 51.4859 8.4375 49.6245 27.5632 20.9979 17.9818 11.8647 120.8149 30.0746 1.7365 112.2173 50.2759 224.9589 30.4277 24.7102 3.6278 30.7949 26.7106 6.3234 35.9345 11.9631 6.9160 7.1890 6.5809 9.0323 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.50 0.34 0.02 0.50 0.34 0.00 0.00 -0.51 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 0.47 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.07 -0.12 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