Gaussian 09 GINC-KIMIK2133 CBGUSER 000023286 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8886.inp" -scrdir="/scratch/" chk=000023286.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 4 21 3 19 20 4 5 9 6 10 7 11 12 8 13 14 8 15 16 17 18 1.4264 0.9724 1.4657 1.0196 1.0196 1.5367 1.5329 1.0975 1.5305 1.0969 1.527 1.0982 1.097 1.5239 1.098 1.0967 1.5254 1.0959 1.097 1.0957 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 19 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 19 20 20 4 5 9 5 9 9 3 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 108.0459 109.7244 109.3586 105.9147 110.7501 109.1744 107.0515 111.3682 109.3459 109.0393 109.1121 108.5611 107.6666 111.3178 110.6657 109.421 111.5788 110.1766 110.1376 108.8518 109.195 106.7706 111.9991 109.7946 109.594 109.6401 110.0574 105.5539 111.5004 109.6392 109.467 109.6397 109.5209 106.9652 111.4123 109.6917 109.4738 109.676 109.5141 106.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 19 19 19 20 20 20 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 10 4 5 9 4 5 9 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 59.6679 -61.813 179.8239 61.1389 -61.8356 -179.7345 -54.6286 -177.6031 64.498 64.706 -175.5018 -53.5863 -173.5996 -53.8074 68.1081 -53.0272 66.765 -171.3195 177.0953 56.0627 -61.4642 54.4902 -66.5423 175.9307 -66.2622 172.7052 55.1783 174.2947 52.2434 -63.2635 54.1763 -67.8749 176.6182 -68.4582 169.4905 53.9836 -55.1119 -176.7212 66.2309 66.6893 -54.92 -171.9679 -177.0976 61.2931 -55.7548 -54.7742 -176.4069 66.507 67.3654 -54.2673 -171.3534 -176.9519 61.4154 -55.6707 55.0402 176.682 -66.2176 176.6492 -61.709 55.3915 -66.2713 55.3705 172.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2733 LenP2D= 10200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.73D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00574 0.00586 0.00654 0.01179 0.01933 0.01984 0.03443 0.03763 0.03885 0.04073 0.04434 0.04830 0.04922 0.04979 0.05379 0.05572 0.05676 0.06143 0.06499 0.07551 0.08089 0.08115 0.08162 0.08225 0.08792 0.09513 0.12072 0.13187 0.15451 0.15905 0.16100 0.16526 0.17317 0.17938 0.20890 0.27652 0.28037 0.28110 0.29103 0.29723 0.30284 0.33131 0.33920 0.33939 0.33999 0.34013 0.34031 0.34060 0.34120 0.34167 0.34189 0.36242 0.41404 0.44314 0.44743 0.52527 RFO step: Lambda=-9.34604330D-07. 1 2 3 0.00106183 0.00000117 0.00000000 0.00000250 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.80487 1.87595 2.79163 1.94392 1.94411 2.93782 2.92268 2.10393 2.91236 2.09183 2.92122 2.10177 2.08930 2.92716 2.10233 2.09006 2.92582 2.09166 2.09673 2.09127 2.09668 1.88296 1.95976 1.94429 1.92703 1.98286 1.92454 1.87853 1.92435 1.86412 1.88546 1.92321 1.94979 1.80046 1.95620 1.90226 1.92536 1.95524 1.89696 1.89561 1.90752 1.94036 1.86552 1.93662 1.90051 1.91073 1.90385 1.94052 1.87000 1.94375 1.92012 1.90659 1.92379 1.90478 1.86290 1.93820 1.91995 1.90550 1.92847 1.90605 1.86400 1.25070 -0.93589 -3.00379 1.34120 -0.82907 -2.88187 -0.83055 -3.00082 1.22957 0.96782 -3.13243 -0.99611 3.13820 -0.96205 1.17426 -1.10060 1.08234 -3.06453 -3.12753 1.04607 -0.97750 0.95211 -1.15748 3.10213 -1.07901 3.09459 1.07101 -3.13861 1.04889 -0.99032 0.97636 -1.11932 3.12465 -1.14677 3.04074 1.00152 -0.96436 -3.10277 1.14091 1.13910 -0.99931 -3.03882 -3.08893 1.05585 -0.98366 -0.96770 -3.10816 1.13492 1.12599 -1.01446 -3.05457 -3.09873 1.04400 -0.99611 0.96241 3.09793 -1.13988 3.09870 -1.04896 0.99641 -1.14392 0.99160 3.03698 -0.00055 -0.00012 0.00011 -0.00004 -0.00005 0.00018 -0.00008 0.00002 0.00013 -0.00002 0.00012 -0.00001 0.00002 -0.00004 -0.00001 0.00007 0.00000 0.00002 0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00005 0.00004 -0.00003 -0.00006 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00081 -0.00057 0.00022 0.00001 0.00020 0.00037 -0.00017 -0.00027 0.00054 -0.00034 0.00018 -0.00015 0.00002 0.00001 -0.00005 0.00007 0.00007 -0.00001 -0.00009 -0.00005 -0.00004 0.00069 0.00056 0.00020 0.00020 -0.00067 0.00013 0.00001 0.00062 0.00018 -0.00029 -0.00029 0.00051 0.00009 0.00027 0.00001 -0.00062 -0.00016 0.00040 0.00031 0.00029 -0.00075 -0.00006 0.00058 0.00014 0.00008 0.00039 -0.00056 -0.00066 0.00045 -0.00036 0.00004 -0.00008 0.00008 -0.00015 0.00043 -0.00020 0.00004 -0.00002 -0.00009 -0.00019 0.00123 0.00072 0.00116 0.00226 0.00183 0.00209 0.00138 0.00095 0.00121 0.00032 0.00096 0.00036 0.00048 0.00113 0.00052 0.00058 0.00122 0.00062 -0.00070 -0.00124 -0.00155 -0.00039 -0.00092 -0.00123 -0.00079 -0.00132 -0.00163 -0.00175 -0.00267 -0.00201 -0.00195 -0.00288 -0.00222 -0.00171 -0.00264 -0.00197 0.00030 0.00035 0.00071 0.00089 0.00095 0.00131 0.00054 0.00059 0.00096 0.00166 0.00153 0.00185 0.00245 0.00232 0.00263 0.00154 0.00141 0.00173 -0.00076 -0.00073 -0.00103 -0.00097 -0.00094 -0.00124 -0.00115 -0.00112 -0.00142 -0.00099 0.00011 0.00006 -0.00023 -0.00037 0.00030 -0.00033 0.00023 -0.00002 0.00018 0.00025 0.00002 0.00005 -0.00018 -0.00003 0.00015 -0.00019 0.00006 0.00006 0.00017 -0.00002 -0.00015 -0.00009 -0.00018 0.00055 -0.00009 0.00004 0.00005 0.00002 -0.00028 0.00028 0.00057 0.00015 0.00004 -0.00019 -0.00048 -0.00009 -0.00011 0.00009 0.00015 -0.00016 0.00001 0.00003 -0.00002 -0.00018 -0.00003 0.00007 -0.00001 0.00017 0.00011 0.00013 -0.00029 -0.00023 0.00017 0.00011 0.00024 0.00000 -0.00014 -0.00032 0.00018 0.00003 0.00184 0.00155 0.00156 0.00142 0.00143 0.00105 0.00090 0.00091 0.00053 -0.00093 -0.00044 -0.00102 -0.00093 -0.00045 -0.00102 -0.00076 -0.00027 -0.00085 0.00013 0.00034 0.00017 0.00021 0.00042 0.00025 0.00038 0.00059 0.00042 0.00080 0.00083 0.00075 0.00007 0.00011 0.00003 0.00088 0.00092 0.00084 0.00025 0.00038 0.00034 0.00019 0.00031 0.00027 0.00013 0.00025 0.00021 0.00020 0.00044 0.00049 0.00002 0.00026 0.00030 0.00026 0.00050 0.00055 -0.00041 -0.00046 -0.00050 -0.00032 -0.00038 -0.00042 -0.00022 -0.00028 -0.00032 -0.00180 -0.00046 0.00028 -0.00021 -0.00017 0.00067 -0.00050 -0.00005 0.00052 -0.00016 0.00043 -0.00014 0.00007 -0.00017 -0.00008 0.00022 -0.00012 0.00005 -0.00003 0.00012 -0.00006 0.00053 0.00048 0.00004 0.00076 -0.00076 0.00017 0.00006 0.00064 -0.00010 -0.00001 0.00028 0.00066 0.00014 0.00009 -0.00048 -0.00072 -0.00027 0.00050 0.00047 0.00013 -0.00075 -0.00003 0.00056 -0.00003 0.00005 0.00046 -0.00057 -0.00049 0.00056 -0.00023 -0.00025 -0.00032 0.00025 -0.00004 0.00068 -0.00020 -0.00010 -0.00034 0.00009 -0.00016 0.00307 0.00227 0.00272 0.00367 0.00326 0.00314 0.00228 0.00186 0.00174 -0.00061 0.00052 -0.00066 -0.00045 0.00068 -0.00050 -0.00018 0.00096 -0.00023 -0.00057 -0.00089 -0.00137 -0.00018 -0.00050 -0.00098 -0.00041 -0.00073 -0.00121 -0.00095 -0.00184 -0.00126 -0.00188 -0.00277 -0.00219 -0.00083 -0.00172 -0.00113 0.00055 0.00072 0.00105 0.00108 0.00126 0.00158 0.00067 0.00085 0.00117 0.00186 0.00197 0.00234 0.00246 0.00257 0.00294 0.00180 0.00191 0.00228 -0.00116 -0.00119 -0.00153 -0.00129 -0.00132 -0.00166 -0.00137 -0.00140 -0.00174 2.80307 1.87549 2.79191 1.94371 1.94394 2.93849 2.92218 2.10389 2.91288 2.09167 2.92165 2.10164 2.08937 2.92699 2.10226 2.09028 2.92570 2.09171 2.09669 2.09139 2.09662 1.88350 1.96024 1.94433 1.92780 1.98209 1.92471 1.87859 1.92500 1.86402 1.88545 1.92349 1.95045 1.80060 1.95629 1.90178 1.92464 1.95497 1.89746 1.89607 1.90765 1.93961 1.86549 1.93718 1.90048 1.91078 1.90431 1.93995 1.86951 1.94432 1.91990 1.90633 1.92347 1.90503 1.86286 1.93888 1.91975 1.90540 1.92813 1.90614 1.86384 1.25378 -0.93362 -3.00107 1.34488 -0.82581 -2.87873 -0.82827 -2.99896 1.23131 0.96721 -3.13191 -0.99677 3.13774 -0.96137 1.17376 -1.10077 1.08329 -3.06476 -3.12810 1.04518 -0.97888 0.95192 -1.15798 3.10115 -1.07942 3.09386 1.06980 -3.13956 1.04705 -0.99158 0.97448 -1.12210 3.12246 -1.14759 3.03902 1.00039 -0.96382 -3.10204 1.14195 1.14018 -0.99805 -3.03724 -3.08826 1.05670 -0.98249 -0.96584 -3.10619 1.13725 1.12845 -1.01189 -3.05163 -3.09693 1.04591 -0.99383 0.96125 3.09674 -1.14141 3.09742 -1.05028 0.99476 -1.14529 0.99020 3.03524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000554 0.000061 0.004495 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.365446e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 4 21 3 19 20 4 5 9 6 10 7 11 12 8 13 14 8 15 16 17 18 1.4843 0.9927 1.4773 1.0287 1.0288 1.5546 1.5466 1.1134 1.5412 1.1069 1.5458 1.1122 1.1056 1.549 1.1125 1.106 1.5483 1.1069 1.1095 1.1067 1.1095 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 3 3 19 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 19 20 20 4 5 9 5 9 9 3 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 107.8858 112.2861 111.3998 110.4109 113.6093 110.268 107.632 110.2573 106.8065 108.0287 110.1919 111.7147 103.1586 112.0821 108.9914 110.3149 112.0271 108.6877 108.6103 109.2931 111.1742 106.8867 110.9603 108.8913 109.4767 109.0825 111.1835 107.1431 111.3687 110.015 109.2394 110.225 109.1361 106.7364 111.0507 110.005 109.177 110.4935 109.2088 106.7996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 21 21 21 19 19 19 20 20 20 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 10 4 5 9 4 5 9 1 6 10 1 6 10 1 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 71.6599 -53.6226 -172.1043 76.8453 -47.5021 -165.1187 -47.5868 -171.9342 70.4492 55.4521 -179.4748 -57.073 179.8053 -55.1217 67.2802 -63.0595 62.0135 -175.5847 -179.1943 59.9353 -56.0069 54.5516 -66.3187 177.7391 -61.8229 177.3067 61.3645 -179.8293 60.0969 -56.7414 55.9414 -64.1324 179.0293 -65.7048 174.2214 57.3831 -55.2539 -177.7754 65.3692 65.2655 -57.256 -174.1114 -176.9826 60.4959 -56.3595 -55.4453 -178.0844 65.026 64.5146 -58.1245 -175.0141 -177.544 59.8169 -57.0727 55.1421 177.4984 -65.3103 177.5426 -60.1011 57.0902 -65.5417 56.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912461 0.000000 2.414857 1.465734 0.000000 1.426388 2.471030 1.536737 0.000000 3.774054 2.444180 1.532886 2.535331 0.000000 2.401412 3.825278 2.532590 1.530485 2.949268 0.000000 4.230563 3.807245 2.530487 2.957991 1.527038 2.519161 0.000000 3.762566 4.291425 2.958647 2.532182 2.523084 1.523890 1.525355 0.000000 2.610410 2.072742 1.097490 2.164129 2.156809 2.824107 2.814519 3.377275 0.000000 2.046325 2.689039 2.180496 1.096909 2.856709 2.159171 3.408466 2.841582 3.075575 0.000000 4.154767 2.666950 2.171882 2.836363 1.098207 3.372538 2.149804 2.808056 3.067884 2.720913 0.000000 4.572490 2.708613 2.170474 3.486040 1.096987 3.938322 2.153310 3.465683 2.462354 3.858643 1.762004 0.000000 2.595671 4.192964 2.838883 2.164776 3.387067 1.098026 2.820871 2.157014 2.689902 3.062491 4.069274 4.198197 0.000000 2.678102 4.621752 3.479447 2.161230 3.940487 1.096702 3.469283 2.161330 3.821831 2.449866 4.185838 4.974495 1.747633 0.000000 5.276989 4.595391 3.475917 3.946665 2.158144 3.464680 1.095852 2.156673 3.811277 4.221897 2.444552 2.490175 3.816287 4.294352 0.000000 4.414515 4.158335 2.819035 3.375647 2.156768 2.809814 1.096953 2.155979 2.659707 4.082615 3.054438 2.452414 2.668276 3.809515 1.762305 0.000000 4.548268 5.333205 3.945724 3.476110 3.468699 2.155953 2.157040 1.095723 4.184842 3.834137 3.803863 4.288190 2.450512 2.501597 2.497946 2.456106 0.000000 4.133302 4.488801 3.379563 2.824709 2.812896 2.154067 2.155866 1.096919 4.059739 2.694914 2.653194 3.807281 3.058601 2.462225 2.455616 3.058987 1.762210 0.000000 3.282075 1.019575 2.048569 2.682812 2.656501 4.070771 4.055433 4.403932 2.929165 2.469990 2.442237 3.040834 4.663275 4.741699 4.716606 4.633816 5.493451 4.346673 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13227 0.85953 0.94028 0.91041 1.17398 1.26788 1.02920 0.41454 0.47464 0.22303 1.15940 0.83094 0.84582 0.79317 0.92600 1.15403 0.98307 0.15878 0.46922 0.18569 1.17434 0.81411 0.73333 0.52698 0.83305 0.86447 0.90639 0.05524 0.07766 0.21736 1.17440 0.81406 0.74425 0.49917 0.78688 0.86128 0.91946 0.05807 0.04706 0.22448 1.17425 0.81420 0.72524 0.60322 0.86129 0.90625 0.91258 0.06888 0.16836 0.19437 1.17426 0.81418 0.72622 0.60045 0.87032 0.90643 0.90739 0.08432 0.17349 0.19541 1.17425 0.81425 0.72367 0.60656 0.89409 0.87615 0.90937 0.13318 0.07815 0.18985 1.17425 0.81426 0.72415 0.60364 0.89414 0.87584 0.91137 0.13401 0.07392 0.19311 0.52291 0.24891 0.52268 0.23462 0.51761 0.29268 0.51638 0.25344 0.51801 0.29409 0.51733 0.25771 0.51961 0.27343 0.51866 0.28482 0.51945 0.27389 0.51840 0.28129 0.51055 0.24994 0.50714 0.22814 0.49836 0.17669 -1.6829 -0.5819 0.3048 1.8066 -53.0476 -57.5358 -45.2450 -0.3518 0.7064 -3.5688 -1.1048 -5.5930 6.6978 -0.3518 0.7064 -3.5688 3.2115 -9.6122 0.5359 -15.5465 0.9538 1.1161 8.8287 -2.5980 0.5920 -6.9389 -681.2211 -540.3853 -106.5835 2.9986 2.5516 -22.1452 -2.5915 1.9469 -3.6672 -231.2178 -123.5296 -93.7747 -15.2674 1.2842 -4.7575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949963 0.000000 2.492562 1.477270 0.000000 1.484273 2.537471 1.554627 0.000000 3.855001 2.481387 1.546614 2.544378 0.000000 2.504178 3.894480 2.567772 1.541157 2.983477 0.000000 4.356461 3.860694 2.564172 2.976019 1.545845 2.553313 0.000000 3.869887 4.373882 3.002399 2.546066 2.555572 1.548988 1.548277 0.000000 2.727241 2.101966 1.113354 2.158086 2.167353 2.788984 2.801281 3.359712 0.000000 2.043639 2.769496 2.182258 1.106949 2.834065 2.187479 3.402850 2.842995 3.075575 0.000000 4.171308 2.720007 2.175164 2.821785 1.112211 3.398259 2.182376 2.837622 3.083940 2.659240 0.000000 4.653265 2.684868 2.169282 3.495920 1.105611 3.985351 2.201518 3.522420 2.488196 3.831511 1.781510 0.000000 2.750862 4.202846 2.835360 2.173266 3.383873 1.112508 2.825073 2.182614 2.597711 3.095819 4.070864 4.204975 0.000000 2.731073 4.704529 3.519695 2.176026 3.990034 1.106011 3.521774 2.204716 3.790512 2.502301 4.228186 5.034452 1.785022 0.000000 5.406938 4.663351 3.520052 3.978925 2.187698 3.515015 1.106857 2.192530 3.812964 4.227987 2.501311 2.547459 3.836669 4.368828 0.000000 4.566160 4.185770 2.847568 3.393329 2.179695 2.833145 1.109540 2.180487 2.629923 4.085777 3.095267 2.510681 2.651309 3.846547 1.778629 0.000000 4.684775 5.426064 4.007496 3.505551 3.517604 2.190182 2.195806 1.106652 4.182427 3.849737 3.848124 4.369679 2.506399 2.546093 2.540621 2.504247 0.000000 4.185832 4.575264 3.411047 2.823278 2.836111 2.181623 2.181412 1.109514 4.046611 2.670232 2.666251 3.851283 3.095846 2.517401 2.503093 3.092896 1.779173 0.000000 3.487619 1.028679 2.095971 2.918588 2.630625 4.294398 4.103715 4.575288 2.973936 2.754087 2.434431 2.858447 4.813309 5.023691 4.748194 4.650709 5.672249 4.533255 0.000000 2.543420 1.028778 2.085609 2.689433 3.388045 4.146008 4.634860 4.930567 2.481666 2.950087 3.629980 3.668174 4.385261 4.810701 5.528603 4.881887 5.956369 5.154164 1.689591 0.000000 0.992708 3.354054 2.750113 2.023263 4.142721 2.627659 4.476846 4.072290 2.568411 2.870184 4.679817 4.844737 2.450361 2.925250 5.575167 4.442643 4.752048 4.614450 4.089272 2.936375 0.000000 2.6498656 1.8787763 1.1929980 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2732 LenP2D= 10136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.688787357457 -365.748253208997 -0.059465851540 -365.912896781118 -0.164643572122 -365.913210150931 -0.000313369813 -365.915489965615 -0.002279814684 -365.915510505053 -0.000020539438 -365.915515471475 -0.000004966423 -365.915398113243 0.000117358232 -365.915398321268 -0.000000208024 -365.915398332747 -0.000000011479 -365.915398358933 -0.000000026186 -365.915398359305 -0.000000000372 -365.915398359385 -0.000000000081 -365.915398359388 -0.000000000002 -365.915398359 14 3.645890907844e+02 -1.686371535222e+03 5.392553427056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17103986. IVT= 53784 IEndB= 53784 NGot= 4160749568 MDV= 4144612829 LenX= 4144612829 LenY= 4144601152 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62120693e-01 -2.28954837e-01 1.19932045e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032498861 -0.014479539 -0.013640156 0.008777228 0.007029069 0.002820914 -0.003140384 0.010170681 -0.014736658 -0.027334036 0.001345625 0.011782553 -0.003646160 0.001136898 0.005762877 -0.004873495 -0.004771927 -0.006147498 -0.003406079 0.002332896 -0.001535619 -0.005328596 -0.002053019 0.001270368 -0.001812266 -0.003285232 0.008575900 0.004481804 0.001112066 -0.004692417 0.002382560 0.000693504 -0.007994176 0.004286578 0.005193756 0.001504150 0.001216648 0.001133196 0.009227213 0.001745562 -0.006034384 -0.003246825 -0.006192847 0.004273272 -0.000820016 -0.000627630 -0.000587006 0.007943321 -0.006578857 -0.004043137 0.000678803 -0.000808423 0.000718078 -0.007921805 -0.002283966 0.006387605 -0.011034722 0.010671580 -0.003498391 0.005706887 -0.000028083 -0.002774011 0.016496905 0.032498861 0.008192419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.923822924209 -365.923931862286 -0.000108938077 -365.923930359306 0.000001502980 -365.923933460757 -0.000003101451 -365.923902670911 0.000030789846 -365.923902783240 -0.000000112329 -365.923902779861 0.000000003379 -365.923902795148 -0.000000015287 -365.923902795634 -0.000000000486 -365.923902795656 -0.000000000022 -365.923902795651 0.000000000005 -365.923902796 11 3.640336114411e+02 -1.672772060569e+03 5.328649386372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17102675. IVT= 53784 IEndB= 53784 NGot= 4160749568 MDV= 4144612829 LenX= 4144612829 LenY= 4144601152 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= 5671 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 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 -18.755466 -13.961877 -9.940112 -9.921674 -9.896485 -9.895656 -9.894181 -9.891811 -0.921092 -0.797445 -0.736826 -0.665487 -0.644121 -0.552292 -0.540748 -0.509329 -0.447420 -0.425709 -0.408537 -0.395931 -0.386526 -0.373104 -0.354243 -0.337453 -0.318232 -0.304265 -0.294886 -0.283280 -0.279158 -0.259186 -0.218815 -0.168692 0.040701 0.074509 0.093200 0.101992 0.109601 0.125266 0.133311 0.136279 0.147358 0.158804 0.161282 0.177788 0.183234 0.190608 0.196360 0.197653 0.207698 0.222222 0.235603 0.249810 0.265921 0.296646 0.307099 0.313324 0.325967 0.350451 0.354827 0.374719 0.387146 0.404603 0.418342 0.447190 0.461178 0.470334 0.483323 0.497618 0.505815 0.533090 0.604563 0.659748 0.691887 0.728829 0.752431 0.776502 0.815386 0.851102 0.879258 0.946986 0.968495 0.971800 0.985903 1.002344 1.031674 1.064513 1.075427 1.112536 1.122842 1.155957 1.159980 1.185967 1.188413 1.270951 1.389643 1.426480 1.512499 1.733158 22.443706 22.581126 22.588039 22.657002 22.666122 22.674107 31.511919 41.525304 29.118484 22.049019 15.959775 15.959537 15.958642 15.957217 15.958459 15.957563 2.502002 1.741805 1.425816 1.487431 1.601581 1.462143 1.457265 1.154931 1.314294 1.223156 1.238291 1.052688 1.235232 1.337379 1.327327 1.291593 1.405524 1.179398 1.421402 1.219937 1.279251 1.810913 2.235370 1.693380 1.443763 1.230890 1.414705 1.000310 1.162331 1.206570 1.185279 1.185293 1.126135 1.620697 1.315240 1.447221 1.429918 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13238 0.85943 0.94640 0.92256 1.13050 1.25419 1.04402 0.41579 0.48142 0.25800 1.15936 0.83106 0.83646 0.79304 0.92076 1.11450 1.02990 0.17094 0.43275 0.26744 1.17439 0.81415 0.73178 0.53049 0.82024 0.85400 0.90485 0.04072 0.04341 0.20490 1.17450 0.81404 0.74349 0.52785 0.75975 0.84858 0.91791 0.05224 0.03943 0.22961 1.17430 0.81423 0.72376 0.62471 0.85373 0.90125 0.90377 0.07440 0.17518 0.18440 1.17430 0.81423 0.72468 0.62134 0.85836 0.90183 0.90127 0.08270 0.17634 0.18077 1.17430 0.81427 0.72257 0.62629 0.88490 0.86529 0.90391 0.13057 0.08011 0.18641 1.17431 0.81428 0.72311 0.62445 0.88350 0.86396 0.90503 0.13414 0.07594 0.18764 0.51638 0.28527 0.51778 0.26596 0.51220 0.30650 0.51245 0.25862 0.51171 0.30787 0.51259 0.26573 0.51460 0.28369 0.51313 0.29348 0.51458 0.28257 0.51302 0.29042 0.50302 0.24554 0.49834 0.22825 0.48992 0.18860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.444703 -0.556215 -0.118928 -0.107419 -0.429731 -0.435817 -0.388627 -0.386356 0.198351 0.216259 0.181304 0.228937 0.180420 0.221687 0.201703 0.193394 0.202843 0.196570 0.251442 0.273410 0.321476 0.00000 -7.23120601e-01 -1.80085272e-01 8.03015335e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8380 -0.4577 0.2041 1.9051 -53.0202 -55.4388 -46.3809 0.0001 0.5864 -4.9811 -1.4069 -3.8255 5.2324 0.0001 0.5864 -4.9811 2.4341 -7.6861 0.4354 -11.7832 1.5888 1.1887 7.2329 -2.3421 -0.1681 -10.2272 -703.9199 -543.9425 -107.1118 5.0166 2.9839 -18.5071 -11.8199 1.4937 -3.3584 -232.3867 -130.4453 -96.9896 -21.5267 0.0693 -4.7745 0 -365.9239028 7.226E-9 1.482E-4 -1.0459749,-2.8441545,3.8901294,0.000054,0.4359608,-3.7033478 C01 [X(C6H13N1O1)] -0.7231206 -0.1800853 0.0803015 @ -0.000441435 0.000281148 -0.000071667 0.000186302 -0.000017553 -0.000128836 -0.000304368 0.000163385 0.000013687 0.000685696 -0.000474671 0.000221197 0.000272043 0.000038382 -0.000030830 -0.000193704 0.000109202 -0.000027131 -0.000073712 -0.000098007 0.000021021 0.000065602 0.000025954 0.000010446 0.000020398 -0.000010847 0.000016914 -0.000016642 -0.000014022 0.000023216 -0.000009007 0.000027877 0.000016311 -0.000025758 0.000021130 0.000018796 0.000013202 -0.000040204 -0.000019603 -0.000036482 -0.000055783 -0.000029167 -0.000001548 0.000025930 -0.000025426 0.000008160 0.000038285 0.000009361 -0.000051016 0.000005444 0.000028704 -0.000020088 -0.000011934 0.000005303 -0.000010744 0.000009208 0.000051882 -0.000055143 -0.000006034 0.000024379 -0.000011756 -0.000016889 -0.000128556 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000023286 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9621.inp" -scrdir="/scratch/" chk=000023286-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000672 0.000157 0.009352 0.001703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.961768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 409.9496092302 106 244 106 32 32 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 21 21 21 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 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949963 0.000000 2.492562 1.477269 0.000000 1.484273 2.537471 1.554627 0.000000 3.855000 2.481387 1.546614 2.544378 0.000000 2.504177 3.894479 2.567772 1.541156 2.983477 0.000000 4.356461 3.860694 2.564173 2.976019 1.545845 2.553314 0.000000 3.869886 4.373882 3.002399 2.546066 2.555572 1.548989 1.548277 0.000000 2.727241 2.101966 1.113354 2.158086 2.167353 2.788984 2.801281 3.359713 0.000000 2.043639 2.769497 2.182259 1.106950 2.834066 2.187478 3.402851 2.842996 3.075575 0.000000 4.171307 2.720007 2.175163 2.821785 1.112210 3.398258 2.182376 2.837622 3.083939 2.659240 0.000000 4.653264 2.684867 2.169281 3.495920 1.105612 3.985351 2.201519 3.522420 2.488195 3.831511 1.781510 0.000000 2.750862 4.202846 2.835361 2.173266 3.383873 1.112508 2.825073 2.182614 2.597712 3.095820 4.070864 4.204976 0.000000 2.731073 4.704529 3.519696 2.176025 3.990034 1.106011 3.521774 2.204717 3.790513 2.502301 4.228186 5.034452 1.785022 0.000000 5.406938 4.663351 3.520052 3.978925 2.187698 3.515016 1.106857 2.192530 3.812964 4.227987 2.501311 2.547460 3.836669 4.368828 0.000000 4.566160 4.185770 2.847569 3.393330 2.179695 2.833146 1.109540 2.180487 2.629924 4.085778 3.095267 2.510681 2.651310 3.846548 1.778629 0.000000 4.684775 5.426064 4.007496 3.505550 3.517604 2.190182 2.195806 1.106652 4.182427 3.849737 3.848124 4.369679 2.506399 2.546093 2.540621 2.504247 0.000000 4.185832 4.575264 3.411048 2.823277 2.836111 2.181623 2.181412 1.109514 4.046611 2.670232 2.666251 3.851284 3.095846 2.517401 2.503093 3.092896 1.779173 0.000000 3.487619 1.028680 2.095971 2.918588 2.630625 4.294398 4.103716 4.575288 2.973937 2.754087 2.434431 2.858447 4.813309 5.023691 4.748194 4.650710 5.672249 4.533255 0.000000 2.543421 1.028778 2.085609 2.689434 3.388045 4.146008 4.634861 4.930567 2.481667 2.950088 3.629980 3.668174 4.385262 4.810701 5.528604 4.881888 5.956369 5.154164 1.689591 0.000000 0.992708 3.354054 2.750113 2.023262 4.142721 2.627659 4.476846 4.072290 2.568411 2.870184 4.679816 4.844737 2.450361 2.925250 5.575167 4.442643 4.752048 4.614450 4.089272 2.936376 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6498654 1.8787764 1.1929980 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= 2775 NPrTT= 13737 LenC2= 2732 LenP2D= 10136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.713929013036 -365.765826855296 -0.051897842260 -365.919994132142 -0.154167276847 -365.920728520812 -0.000734388670 -365.923961959283 -0.003233438471 -365.923986947127 -0.000024987844 -365.923994035186 -0.000007088059 -365.923883346642 0.000110688543 -365.923883547896 -0.000000201254 -365.923883562362 -0.000000014466 -365.923883590684 -0.000000028322 -365.923883591593 -0.000000000910 -365.923883591647 -0.000000000054 -365.923883591649 -0.000000000001 -365.923883592 14 3.640337126723e+02 -1.672772177582e+03 5.328649720874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17102855. IVT= 53964 IEndB= 53964 NGot= 4160749568 MDV= 4144612649 LenX= 4144612649 LenY= 4144600972 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17103729. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 6.35D+01 1.97D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 4.09D+00 4.03D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 5.62D-03 9.18D-03. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 6.79D-07 8.76D-05. 25 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 3.88D-11 6.84D-07. 2 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 2.44D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 279 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.597 -0.434 73.886 -0.522 -2.755 64.001 116.154 1.669 110.017 -0.868 -5.880 112.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT353.100S 2017-04-28T01:44:54.000+02:00 -18.75547 -13.96187 -9.94011 -9.92167 -9.89648 -9.89565 -9.89418 -9.89181 -0.92109 -0.79744 -0.73682 -0.66549 -0.64412 -0.55229 -0.54075 -0.50933 -0.44741 -0.42571 -0.40854 -0.39593 -0.38653 -0.37310 -0.35424 -0.33745 -0.31823 -0.30427 -0.29489 -0.28328 -0.27916 -0.25919 -0.21881 -0.16869 0.04070 0.07451 0.09320 0.10199 0.10960 0.12526 0.13331 0.13628 0.14736 0.15880 0.16128 0.17779 0.18323 0.19060 0.19636 0.19766 0.20770 0.22222 0.23560 0.24981 0.26592 0.29665 0.30710 0.31332 0.32596 0.35045 0.35483 0.37472 0.38714 0.40461 0.41837 0.44719 0.46118 0.47033 0.48332 0.49762 0.50582 0.53309 0.60457 0.65975 0.69190 0.72884 0.75244 0.77652 0.81539 0.85111 0.87926 0.94699 0.96849 0.97180 0.98590 1.00234 1.03167 1.06451 1.07542 1.11254 1.12284 1.15595 1.15998 1.18597 1.18842 1.27096 1.38964 1.42648 1.51250 1.73315 22.44371 22.58113 22.58804 22.65700 22.66612 22.67411 31.51193 41.52530 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 O N C C C C C C H H H H H H H H H H H H H -0.444690 -0.556176 -0.119034 -0.107513 -0.429568 -0.435649 -0.388659 -0.386468 0.198382 0.216279 0.181265 0.228919 0.180379 0.221666 0.201711 0.193390 0.202867 0.196590 0.251434 0.273400 0.321477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.123214 -0.031343 0.079348 0.108766 -0.019384 -0.033604 0.006442 0.012988 0.00000 -7.21188957e-01 1.90336682e-01 -7.39268242e-02 7.95971430e+01 -4.34222388e-01 7.38861202e+01 -5.22329726e-01 -2.75481044e+00 6.40013816e+01 -28.9053 -0.0010 -0.0009 -0.0009 16.1438 28.3222 124.8652 181.7512 248.5834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 124.8406 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