Gaussian 09 GINC-KIMIK2024 CBGUSER 000251407 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:13,11,10,12,8,9,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:25OO1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1s4;s2s4s5;s6;s3s5s8;s4;s5;s1;s12;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32080.inp" -scrdir="/scratch/" chk=000251407.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 000251407 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 14 14 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 14.0030740 14.0030740 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 2 2 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 3 4 4 4 5 5 5 6 8 8 10 10 10 11 11 11 12 12 12 13 13 13 6 12 7 9 6 7 10 7 9 11 8 9 14 15 16 17 18 19 20 13 21 22 23 24 25 1.3608 1.4801 1.215 1.2125 1.3982 1.4487 1.4848 1.4058 1.4599 1.4885 1.3666 1.4403 1.0858 1.1087 1.1036 1.1037 1.103 1.103 1.1078 1.5116 1.1039 1.1039 1.0981 1.0997 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 6 7 7 7 9 1 1 4 2 2 4 6 6 9 3 3 5 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 13 13 21 12 12 12 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 10 10 9 11 11 4 8 8 4 5 5 9 14 14 5 8 8 15 16 17 16 17 17 18 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 117.4603 120.9836 120.3131 118.7031 124.913 116.092 118.9951 110.445 127.6845 121.8706 119.3811 124.9918 115.6271 122.0784 123.118 114.8036 117.4326 128.04 114.5274 109.9007 110.376 110.3529 108.6975 108.7314 108.7383 110.6031 110.6013 109.4792 108.5108 108.8014 108.7998 102.5236 107.8015 107.7974 113.4615 113.4607 111.1292 111.1273 111.6693 111.6759 107.7376 107.7399 106.6591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 1 1 4 4 6 6 14 14 1 1 1 21 21 21 22 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 4 8 13 21 22 1 8 1 8 2 5 2 5 15 16 17 15 16 17 2 4 2 4 3 8 3 8 18 19 20 18 19 20 9 14 9 14 3 5 3 5 23 24 25 23 24 25 23 24 25 179.8855 -0.0995 -179.9662 -59.9882 60.0584 179.9598 -0.0542 0.1166 -179.8974 -179.9833 0.0434 -0.1376 179.889 -178.9579 61.1648 -59.0532 1.1954 -118.6819 121.1001 -179.9944 -0.0228 0.0071 179.9787 -179.9841 0.0104 0.0144 -179.9912 60.0698 -60.1729 179.9499 -119.9289 119.8284 -0.0487 -179.9755 0.0218 0.041 -179.9617 179.9755 -0.0182 -0.022 179.9843 -179.9236 -59.5934 59.7388 64.1128 -175.557 -56.2248 -63.9651 56.3651 175.6973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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= 4892 LenP2D= 16795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.10D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00522 0.00569 0.00612 0.00632 0.00975 0.01074 0.01161 0.01259 0.01388 0.01453 0.01994 0.02039 0.02210 0.02240 0.05478 0.05637 0.05765 0.05869 0.07301 0.07308 0.07595 0.07641 0.11016 0.13448 0.14798 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16079 0.16327 0.19813 0.22379 0.23762 0.25000 0.25000 0.25000 0.25000 0.25015 0.26011 0.28431 0.30717 0.32074 0.32808 0.33084 0.33258 0.33271 0.33280 0.33292 0.33349 0.33354 0.33714 0.33822 0.33831 0.34083 0.34334 0.35329 0.35570 0.36592 0.39559 0.44129 0.47246 0.50509 0.53898 0.81675 0.98210 RFO step: Lambda=-6.85552896D-06. 1 2 3 0.00136230 0.00000151 0.00000000 0.00000133 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 A42 A43 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 2.61249 2.81563 2.38912 2.39592 2.63078 2.69769 2.79593 2.64692 2.73656 2.79572 2.61306 2.73723 2.05678 2.07808 2.08306 2.08256 2.08338 2.08342 2.07830 2.87992 2.09229 2.09229 2.08813 2.08428 2.08427 2.05252 2.11647 2.10953 2.05719 2.18606 2.03034 2.06679 1.95322 2.20044 2.12952 2.11841 2.14060 2.02417 2.10869 2.13605 2.03845 2.09936 2.18237 2.00146 1.86537 1.92807 1.92708 1.92141 1.92337 1.89862 1.92310 1.92301 1.86769 1.89001 1.93025 1.93011 1.86231 1.89323 1.89319 1.95443 1.95423 1.90422 1.91164 1.93584 1.93611 1.89164 1.89169 1.89582 3.14045 -0.00106 -3.14082 -1.03220 1.03402 3.14072 -0.00095 0.00120 -3.14047 -3.14045 0.00124 -0.00087 3.14082 -3.13076 1.06220 -1.03872 0.01283 -2.07739 2.10487 3.14078 -0.00092 -0.00077 3.14072 -3.14080 0.00026 0.00075 -3.14138 1.04304 -1.04139 -3.14066 -2.09852 2.10024 0.00097 -3.14145 -0.00026 0.00023 3.14142 3.14115 0.00012 -0.00006 -3.14110 -3.13974 -1.05252 1.05600 1.07441 -3.12155 -1.01304 -1.07087 1.01636 3.12487 -0.00040 -0.00052 -0.00045 -0.00027 0.00061 -0.00011 0.00025 0.00082 -0.00098 0.00000 -0.00052 0.00039 -0.00001 -0.00012 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00008 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00030 -0.00006 -0.00031 0.00037 -0.00008 -0.00009 0.00017 -0.00006 0.00016 -0.00010 0.00015 -0.00012 -0.00003 0.00009 0.00008 -0.00017 0.00018 -0.00036 0.00018 -0.00009 -0.00005 -0.00002 0.00006 0.00003 0.00007 -0.00006 -0.00006 -0.00007 0.00007 0.00005 0.00006 -0.00011 0.00006 0.00007 -0.00002 -0.00002 0.00002 0.00018 0.00001 0.00001 -0.00008 -0.00008 -0.00005 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00030 -0.00038 0.00045 0.00047 0.00012 -0.00083 0.00024 -0.00017 -0.00096 0.00016 -0.00011 -0.00020 -0.00017 0.00008 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00013 0.00002 0.00003 0.00002 -0.00015 -0.00015 0.00020 -0.00010 0.00012 -0.00002 -0.00050 0.00002 0.00048 -0.00003 0.00007 -0.00004 -0.00001 -0.00041 0.00042 -0.00042 0.00006 0.00036 0.00001 -0.00065 0.00064 0.00007 -0.00029 -0.00026 0.00023 0.00022 0.00004 -0.00023 -0.00024 -0.00002 -0.00012 0.00030 0.00031 0.00014 0.00010 0.00010 -0.00009 -0.00009 -0.00014 -0.00014 0.00005 0.00005 -0.00002 -0.00002 0.00008 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00009 0.00003 -0.00028 -0.00043 -0.00012 -0.00032 -0.00047 -0.00016 -0.00004 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00016 0.00029 0.00006 -0.00015 0.00030 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00007 0.00010 -0.00014 -0.00023 -0.00005 0.00018 0.00009 0.00027 -0.00082 -0.00152 -0.00038 -0.00016 0.00133 -0.00018 0.00075 0.00201 -0.00274 -0.00003 -0.00100 0.00105 0.00003 -0.00044 0.00000 0.00009 -0.00006 -0.00007 -0.00005 -0.00028 0.00004 0.00003 -0.00012 0.00008 0.00008 -0.00141 -0.00013 -0.00139 0.00152 -0.00021 -0.00030 0.00051 -0.00024 0.00065 -0.00041 0.00059 -0.00060 0.00000 0.00028 0.00067 -0.00095 0.00088 -0.00135 0.00048 -0.00083 -0.00016 -0.00004 0.00036 0.00006 0.00060 -0.00034 -0.00032 -0.00058 0.00054 0.00029 0.00039 -0.00049 0.00047 0.00053 -0.00033 -0.00036 0.00022 0.00123 -0.00007 -0.00007 -0.00028 -0.00026 -0.00058 -0.00005 0.00002 0.00023 -0.00018 0.00065 0.00022 0.00015 -0.00029 -0.00037 -0.00149 0.00026 -0.00100 0.00075 -0.00166 -0.00149 -0.00211 -0.00215 -0.00199 -0.00260 0.00082 -0.00095 0.00092 -0.00085 -0.00074 0.00115 -0.00084 0.00105 0.00069 0.00044 0.00050 0.00078 0.00053 0.00059 0.00001 0.00007 0.00009 0.00015 0.00131 -0.00068 0.00126 -0.00074 0.00004 0.00044 -0.00038 -0.00005 0.00036 -0.00046 0.00017 0.00058 -0.00025 -0.00051 -0.00190 0.00007 0.00030 0.00145 -0.00102 0.00099 0.00184 -0.00370 0.00013 -0.00111 0.00085 -0.00014 -0.00035 -0.00003 0.00007 -0.00007 -0.00008 -0.00007 -0.00016 0.00006 0.00006 -0.00010 -0.00007 -0.00007 -0.00121 -0.00024 -0.00126 0.00150 -0.00071 -0.00028 0.00100 -0.00027 0.00073 -0.00046 0.00058 -0.00101 0.00043 -0.00014 0.00073 -0.00058 0.00088 -0.00200 0.00112 -0.00076 -0.00045 -0.00031 0.00058 0.00028 0.00064 -0.00058 -0.00056 -0.00060 0.00042 0.00060 0.00070 -0.00036 0.00057 0.00063 -0.00042 -0.00044 0.00008 0.00109 -0.00002 -0.00001 -0.00030 -0.00029 -0.00050 -0.00006 0.00002 0.00022 -0.00016 0.00061 0.00023 0.00015 -0.00032 -0.00040 -0.00144 0.00024 -0.00091 0.00078 -0.00193 -0.00193 -0.00223 -0.00247 -0.00246 -0.00276 0.00078 -0.00093 0.00090 -0.00081 -0.00071 0.00113 -0.00082 0.00101 0.00053 0.00073 0.00056 0.00064 0.00083 0.00066 -0.00001 0.00005 0.00008 0.00014 0.00127 -0.00066 0.00121 -0.00072 0.00006 0.00037 -0.00028 -0.00018 0.00013 -0.00052 0.00035 0.00067 0.00002 2.61198 2.81373 2.38919 2.39623 2.63223 2.69668 2.79692 2.64876 2.73285 2.79586 2.61195 2.73809 2.05664 2.07773 2.08303 2.08263 2.08331 2.08333 2.07823 2.87976 2.09235 2.09235 2.08803 2.08421 2.08420 2.05130 2.11624 2.10826 2.05869 2.18534 2.03006 2.06778 1.95296 2.20117 2.12906 2.11899 2.13960 2.02460 2.10855 2.13677 2.03786 2.10024 2.18036 2.00258 1.86461 1.92761 1.92678 1.92199 1.92365 1.89925 1.92253 1.92245 1.86709 1.89043 1.93085 1.93081 1.86195 1.89380 1.89382 1.95402 1.95379 1.90430 1.91273 1.93582 1.93610 1.89134 1.89140 1.89532 3.14039 -0.00104 -3.14059 -1.03236 1.03462 3.14095 -0.00080 0.00088 -3.14087 3.14129 0.00148 -0.00178 -3.14159 -3.13270 1.06027 -1.04095 0.01036 -2.07985 2.10211 3.14156 -0.00184 0.00012 3.13990 -3.14151 0.00139 -0.00007 -3.14036 1.04357 -1.04067 -3.14010 -2.09788 2.10107 0.00164 -3.14146 -0.00021 0.00031 3.14156 -3.14077 -0.00055 0.00115 3.14137 -3.13969 -1.05215 1.05572 1.07423 -3.12142 -1.01355 -1.07051 1.01702 3.12489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000977 0.000185 0.006481 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.407090e-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 3 4 4 4 5 5 5 6 8 8 10 10 10 11 11 11 12 12 12 13 13 13 6 12 7 9 6 7 10 7 9 11 8 9 14 15 16 17 18 19 20 13 21 22 23 24 25 1.3825 1.49 1.2643 1.2679 1.3921 1.4276 1.4795 1.4007 1.4481 1.4794 1.3828 1.4485 1.0884 1.0997 1.1023 1.102 1.1025 1.1025 1.0998 1.524 1.1072 1.1072 1.105 1.103 1.1029 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 6 7 7 7 9 1 1 4 2 2 4 6 6 9 3 3 5 4 4 4 15 15 16 5 5 5 18 18 19 1 1 1 13 13 21 12 12 12 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 10 10 9 11 11 4 8 8 4 5 5 9 14 14 5 8 8 15 16 17 16 17 17 18 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 117.6005 121.2649 120.867 117.868 125.2518 116.3299 118.4183 111.9115 126.076 122.0125 121.3759 122.6476 115.9765 120.8189 122.3866 116.7945 120.2844 125.0403 114.6753 106.8778 110.4702 110.4138 110.0886 110.2012 108.7827 110.1857 110.1804 107.0106 108.2894 110.5953 110.5871 106.7025 108.4739 108.4717 111.9808 111.9692 109.1037 109.5291 110.9153 110.9307 108.3832 108.3858 108.6224 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 12 12 6 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 1 1 4 4 6 6 14 14 1 1 1 21 21 21 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 6 6 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 4 8 13 21 22 1 8 1 8 2 5 2 5 15 16 17 15 16 17 2 4 2 4 3 8 3 8 18 19 20 18 19 20 9 14 9 14 3 5 3 5 23 24 25 23 24 25 23 24 179.9344 -0.0609 -179.9555 -59.1409 59.2448 179.9501 -0.0543 0.0689 -179.9356 180.0653 0.0709 -0.05 -180.0443 -179.3796 60.8594 -59.5145 0.7352 -119.0258 120.6003 179.9533 -0.0525 -0.0444 179.9499 -179.9548 0.0148 0.0428 -179.9876 59.7617 -59.6675 -179.9465 -120.2361 120.3348 0.0557 -179.992 -0.015 0.0132 179.9902 -180.0254 0.0067 -0.0036 180.0285 -179.8939 -60.3048 60.5042 61.5591 -178.8518 -58.0428 -61.3561 58.233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:13,11,10,12,8,9,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:25OO1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1s4;s2s4s5;s6;s3s5s8;s4;s5;s1;s12;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567780 0.000000 4.822440 4.613227 0.000000 2.266269 2.302683 4.078832 0.000000 4.126602 2.326266 2.287462 2.415907 0.000000 1.360804 3.569207 3.598820 1.398196 2.777359 0.000000 3.632714 1.215047 3.596914 1.448718 1.405760 2.477752 0.000000 2.448052 4.080388 2.386879 2.416656 2.439593 1.366574 2.866697 0.000000 3.749605 3.665990 1.212529 2.869952 1.459873 2.456176 2.540965 1.440344 0.000000 2.622949 2.768669 5.563529 1.484774 3.778327 2.501027 2.523783 3.767892 4.354604 0.000000 5.612458 2.778234 2.749278 3.768980 1.488455 4.265679 2.456054 3.814246 2.540343 4.979815 0.000000 1.480080 5.934388 5.173760 3.645825 5.096716 2.428983 4.898248 2.888043 4.328240 4.095640 6.567471 0.000000 2.333634 6.859813 6.669846 4.574711 6.393273 3.623555 5.965124 4.342117 5.772729 4.557468 7.880802 1.511601 0.000000 2.796735 5.165748 2.643215 3.417084 3.407815 2.160567 3.951544 1.085839 2.136783 4.660572 4.668035 2.643610 4.154271 0.000000 3.718278 2.292803 6.023365 2.134090 3.964692 3.413754 2.568205 4.550182 4.855121 1.108666 4.907126 5.195717 5.648955 5.530435 0.000000 2.620710 3.515153 6.039891 2.136251 4.408036 2.819924 3.244240 4.111308 4.844838 1.103609 5.639383 3.982622 4.247172 4.892981 1.797652 0.000000 2.589969 3.538491 6.042099 2.136013 4.419013 2.805411 3.258836 4.101845 4.846143 1.103678 5.656497 3.949648 4.208072 4.878492 1.798090 1.794055 0.000000 6.064183 2.778182 3.509333 4.110251 2.141885 4.761966 2.753829 4.448038 3.269618 5.168078 1.103035 7.093612 8.348621 5.330629 4.959747 5.698829 5.993380 0.000000 6.064312 2.779429 3.508438 4.110500 2.141861 4.761948 2.754540 4.447520 3.268985 5.169537 1.103034 7.092921 8.348176 5.329825 4.954408 5.978475 5.723879 1.790510 0.000000 6.120617 3.863526 2.266168 4.546619 2.131293 4.761431 3.384224 4.003292 2.576031 5.874335 1.107794 6.878123 8.284379 4.656416 5.916255 6.493114 6.507653 1.797644 1.797627 0.000000 2.099559 6.172584 4.923980 3.971772 5.110771 2.696566 5.087051 2.832720 4.204639 4.592159 6.530388 1.103872 2.198211 2.405297 5.652281 4.711557 4.320271 7.204451 6.973505 6.741196 0.000000 2.099498 6.174136 4.923497 3.973190 5.111509 2.696997 5.088271 2.832424 4.204624 4.592923 6.531190 1.103860 2.198192 2.403967 5.659746 4.347386 4.679501 6.975622 7.204545 6.741407 1.820859 0.000000 3.325966 7.889889 7.256019 5.591130 7.250948 4.528318 6.944583 5.038809 6.477889 5.650699 8.727326 2.165007 1.098072 4.638050 6.744992 5.324892 5.286704 9.228077 9.227517 9.038016 2.583925 2.582977 0.000000 2.578519 6.846484 7.085152 4.637965 6.608638 3.878051 6.048434 4.743554 6.127396 4.412996 8.084126 2.173012 1.099728 4.685899 5.458604 3.851989 4.204965 8.415721 8.601063 8.562784 3.112826 2.545496 1.775095 0.000000 2.579859 6.846814 7.085845 4.638370 6.609154 3.878860 6.048905 4.744269 6.128036 4.414285 8.084564 2.173073 1.099701 4.686602 5.453207 4.248682 3.816619 8.601635 8.415740 8.563438 2.544772 3.112905 1.775100 1.764127 0.000000 1.3470762 0.5395379 0.3890814 -10.03728 -10.02600 -10.00544 -9.98128 -9.93566 -9.92010 -9.90983 -9.90722 -1.02495 -0.99808 -0.97456 -0.88871 -0.84849 -0.73925 -0.72146 -0.65742 -0.64447 -0.61035 -0.57464 -0.56239 -0.51999 -0.49961 -0.46720 -0.46532 -0.43883 -0.41031 -0.40295 -0.39309 -0.38970 -0.38096 -0.36904 -0.36683 -0.36185 -0.35204 -0.34987 -0.34916 -0.33482 -0.32685 -0.32118 -0.25731 -0.24354 -0.22653 -0.20963 -0.20350 -0.05128 -0.01936 0.02773 0.05896 0.07214 0.07263 0.08198 0.09386 0.10752 0.11255 0.13136 0.14035 0.14061 0.15211 0.15670 0.15994 0.16858 0.17429 0.18297 0.18420 0.19092 0.19261 0.19956 0.20307 0.23724 0.23932 0.24850 0.25300 0.25886 0.26286 0.28125 0.29525 0.30863 0.30976 0.31304 0.32503 0.32736 0.34468 0.35256 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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|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 -18.82681 -18.74572 -18.73461 -14.06155 -14.04440 -10.03728 -10.02600 -10.00544 -9.98128 -9.93566 -9.92010 -9.90983 -9.90722 -1.02495 -0.99808 -0.97456 -0.88871 -0.84849 -0.73925 -0.72146 -0.65742 -0.64447 -0.61035 -0.57464 -0.56239 -0.51999 -0.49961 -0.46720 -0.46532 -0.43883 -0.41031 -0.40295 -0.39309 -0.38970 -0.38096 -0.36904 -0.36683 -0.36185 -0.35204 -0.34987 -0.34916 -0.33482 -0.32685 -0.32118 -0.25731 -0.24354 -0.22653 -0.20963 -0.20350 -0.05128 -0.01936 0.02773 0.05896 0.07214 0.07263 0.08198 0.09386 0.10752 0.11255 0.13136 0.14035 0.14061 0.15211 0.15670 0.15994 0.16858 0.17429 0.18297 0.18420 0.19092 0.19261 0.19956 0.20307 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13231 0.85933 0.94619 0.89742 0.99112 1.15849 1.29555 0.16345 0.34883 0.46762 1.13242 0.85926 0.96915 0.83576 1.23710 1.12066 1.06275 0.36599 0.26467 0.38568 1.13241 0.85926 0.96918 0.83596 1.24636 1.13163 1.04234 0.37344 0.26830 0.37496 1.15918 0.83106 0.82108 0.72724 0.95742 0.95499 1.17276 0.09686 0.09139 0.43185 1.15927 0.83097 0.82799 0.72138 0.95866 0.95838 1.14873 0.13598 0.04840 0.44314 1.17442 0.81413 0.78632 0.16808 0.78491 0.92630 0.82151 -0.08095 -0.02492 0.18093 1.17440 0.81442 0.79017 0.13455 0.84504 0.87979 0.80056 0.10373 0.07822 0.15623 1.17411 0.81424 0.73211 0.51592 0.89801 0.91712 0.90047 0.07147 0.13029 0.32099 1.17448 0.81398 0.79259 0.20394 0.91830 0.83574 0.76610 0.07349 0.04863 0.15522 1.17424 0.81437 0.73347 0.70504 0.93938 0.78588 0.96091 0.16703 0.11199 0.21211 1.17424 0.81439 0.73328 0.70297 0.73700 0.99036 0.95977 0.07360 0.20616 0.21788 1.17444 0.81416 0.75291 0.61325 0.80507 0.79818 0.97887 0.03357 0.08339 0.18554 1.17419 0.81432 0.72596 0.68753 0.87698 0.91603 0.94136 0.13185 0.19580 0.22675 0.50979 0.22618 0.49955 0.22677 0.50975 0.24848 0.50955 0.24871 0.50920 0.24516 0.50921 0.24517 0.50029 0.22708 0.51453 0.25704 0.51454 0.25702 0.50944 0.27140 0.50921 0.25450 0.50925 0.25458 5.3535 0.7093 0.1540 5.4024 -66.3247 -87.5227 -76.1782 -2.9510 0.8089 0.1620 10.3505 -10.8475 0.4970 -2.9510 0.8089 0.1620 15.9378 27.1818 -19.4744 43.4225 -18.3213 -4.3789 -3.8124 2.1813 -6.2902 -1.7115 -2256.1783 -1066.4339 -104.4382 -25.1935 -28.4646 -36.2442 10.5902 -37.2529 7.9395 -643.6899 -425.4313 -180.4811 1.8097 -10.2997 -2.9756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:13,11,10,12,8,9,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:25OO1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1s4;s2s4s5;s6;s3s5s8;s4;s5;s1;s12;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646476 0.000000 4.867604 4.696195 0.000000 2.299071 2.348543 4.130256 0.000000 4.138122 2.339006 2.357189 2.398225 0.000000 1.382470 3.610637 3.643570 1.392149 2.764450 0.000000 3.644332 1.264269 3.660348 1.427558 1.400690 2.457412 0.000000 2.464679 4.130629 2.411314 2.427149 2.438553 1.382769 2.866455 0.000000 3.770034 3.683381 1.267868 2.863553 1.448123 2.462203 2.529907 1.448482 0.000000 2.667154 2.786780 5.609620 1.479541 3.749346 2.498120 2.490288 3.779483 4.343091 0.000000 5.615260 2.751360 2.799182 3.741966 1.479434 4.243712 2.447220 3.801467 2.514944 4.937467 0.000000 1.489969 6.012778 5.187998 3.680010 5.102819 2.457619 4.908698 2.894147 4.342404 4.152850 6.563110 0.000000 2.418211 7.039550 6.709246 4.703039 6.463734 3.715557 6.062474 4.384364 5.826116 4.739693 7.940755 1.523986 0.000000 2.786890 5.218882 2.667905 3.423201 3.420916 2.170007 3.954647 1.088403 2.168894 4.667131 4.673712 2.615908 4.132439 0.000000 3.744509 2.234106 6.008540 2.084003 3.869514 3.371276 2.475046 4.511138 4.778271 1.099674 4.795574 5.234141 5.833630 5.492434 0.000000 2.658792 3.534563 6.088809 2.131865 4.384499 2.818731 3.215046 4.126117 4.840125 1.102307 5.602914 4.041934 4.434229 4.901169 1.804735 0.000000 2.638784 3.549905 6.089409 2.130960 4.390777 2.808803 3.223896 4.119402 4.840228 1.102045 5.613058 4.020805 4.409342 4.891437 1.805758 1.792167 0.000000 6.061006 2.729287 3.557329 4.074927 2.128334 4.732861 2.737570 4.432332 3.243096 5.114021 1.102477 7.085446 8.410491 5.332435 4.836452 5.650010 5.938563 0.000000 6.060620 2.728505 3.558744 4.073906 2.128282 4.732515 2.736824 4.432566 3.243657 5.113152 1.102496 7.085087 8.409852 5.333055 4.830872 5.927861 5.663773 1.787128 0.000000 6.075728 3.825093 2.249228 4.483767 2.085725 4.696689 3.345246 3.937797 2.500214 5.802819 1.099789 6.820076 8.276937 4.613327 5.781911 6.426839 6.434676 1.810529 1.810455 0.000000 2.119282 6.249978 4.918959 4.007673 5.113011 2.727789 5.097935 2.830856 4.211274 4.652911 6.520535 1.107191 2.193521 2.366374 5.689393 4.771820 4.400426 7.191421 6.963463 6.674151 0.000000 2.119256 6.250719 4.919554 4.008746 5.114056 2.728490 5.098854 2.831496 4.212152 4.653292 6.521737 1.107193 2.193379 2.366233 5.693778 4.417604 4.751210 6.964805 7.192321 6.675623 1.803927 0.000000 3.388715 8.035144 7.205612 5.687197 7.263134 4.581299 6.999847 5.018686 6.463393 5.825270 8.723834 2.160878 1.104988 4.545895 6.922382 5.516023 5.492222 9.230795 9.230560 8.956211 2.538917 2.537436 0.000000 2.672981 7.067501 7.151757 4.799645 6.710758 3.988281 6.182399 4.804416 6.203969 4.637331 8.178859 2.176958 1.102953 4.676353 5.695884 4.088481 4.439409 8.513805 8.698914 8.588675 3.109608 2.537682 1.790592 0.000000 2.674873 7.069235 7.151908 4.801001 6.711524 3.989424 6.183739 4.804883 6.204336 4.639815 8.179455 2.177149 1.102948 4.676567 5.694440 4.469203 4.067570 8.700593 8.513686 8.588736 2.536912 3.109664 1.790617 1.791627 0.000000 1.3166012 0.5325331 0.3828947 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= 151 151 151 151 151 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 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= 4884 LenP2D= 16739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.15D-03 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= 150 150 150 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.085034861485 -645.740113953448 0.344920908037 -646.337390633800 -0.597276680353 -646.424565492820 -0.087174859020 -646.435763013507 -0.011197520687 -646.438790400159 -0.003027386651 -646.439026684546 -0.000236284388 -646.439044974478 -0.000018289932 -646.439050011772 -0.000005037294 -646.439118411816 -0.000068400044 -646.439117834933 0.000000576883 -646.439118722743 -0.000000887810 -646.439118741758 -0.000000019014 -646.439118763288 -0.000000021530 -646.439118765154 -0.000000001866 -646.439118765222 -0.000000000068 -646.439118765245 -0.000000000023 -646.439118765233 0.000000000012 -646.439118765 18 6.439004796719e+02 -3.164403749892e+03 1.047262226233e+03 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. 2.10621221e+00 2.79068379e-01 6.05983076e-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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005167516 -0.000874254 0.000163523 -0.041525105 0.053066431 -0.002214012 -0.029689339 -0.073053243 0.000338101 -0.005897577 -0.004503866 -0.000006957 -0.000379081 0.007171273 -0.000156114 -0.012733113 0.021232596 -0.000744882 0.042872012 -0.046111082 0.002141933 0.001554439 -0.015944965 0.000350827 0.015651405 0.067318161 -0.000683084 -0.002251905 0.003528545 0.000109401 -0.000615976 -0.003665783 0.000035359 -0.001186470 0.008723034 -0.000208016 0.012038545 -0.001277052 0.000389960 0.003617989 -0.001032545 0.000098454 -0.000000779 -0.008571130 0.000011028 0.000286364 -0.000764837 0.000629946 0.000140696 -0.000913077 -0.000770764 0.001307005 0.001512323 0.000154564 0.001297174 0.001506657 -0.000121951 0.006733198 0.003778582 0.000157554 0.001950000 -0.003422945 -0.000030484 0.001966546 -0.003411473 0.000269925 0.003238251 -0.003637146 0.000164359 -0.001663638 -0.000394417 -0.003471077 -0.001878158 -0.000259788 0.003392408 0.073053243 0.016738124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.450087285438 -646.450088840459 -0.000001555021 -646.450045300677 0.000043539781 -646.450166219916 -0.000120919239 -646.450167299063 -0.000001079147 -646.450167449253 -0.000000150190 -646.450167475188 -0.000000025935 -646.450167476437 -0.000000001248 -646.450167476641 -0.000000000204 -646.450167476668 -0.000000000028 -646.450167476667 0.000000000001 -646.450167477 11 6.434944761675e+02 -3.153218325723e+03 1.041844224577e+03 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. 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-0.14235 -0.00504 0.05341 -0.02300 -0.16581 0.00477 0.43460 -0.39181 0.32967 -0.05168 -0.00055 -0.02140 0.00020 -0.05714 -0.05552 0.00356 0.00386 0.01734 0.00277 0.00002 0.00053 0.00788 -0.00290 0.00005 0.00102 -0.00227 0.00078 0.00009 0.00020 0.00005 -0.00004 0.00014 0.00000 0.00031 0.00032 0.00048 0.00025 0.00014 0.00015 0.00358 0.00005 -0.00337 -0.00215 0.00137 -0.00185 0.00017 -0.00375 0.00149 0.00372 -0.00699 -0.01679 0.01042 -0.02332 -0.00760 0.00285 0.01259 0.03666 0.03346 0.00383 -0.01439 0.03655 -0.03922 -0.03565 0.07023 0.07560 -0.03461 0.04411 -0.06650 0.05320 0.01043 -0.10774 0.04213 0.05397 -0.00072 0.00248 0.00178 -0.00263 -0.03331 0.03660 0.09897 -0.35126 0.10993 -0.53673 -0.46689 -0.05982 0.11226 -0.06922 -0.12364 0.52479 -1.16011 -0.67863 -0.15081 0.08869 -1.33224 0.39494 0.98330 -0.07791 -0.22975 0.00030 0.41615 0.10999 0.01033 -0.40424 -0.11222 -0.04857 -0.17624 0.06025 -0.03191 -0.18554 0.21828 0.15974 -0.04841 0.06775 -0.01556 -0.10341 -0.13409 0.06345 0.08734 -0.01954 -0.23419 0.31471 0.14918 -0.48715 -0.18994 0.43884 -0.15265 0.00863 -0.39278 -0.20589 -0.40592 -0.07869 -0.37502 0.14613 -0.09587 0.02854 -0.07868 -0.00912 -0.02194 0.01807 -0.09427 0.25319 -0.38208 1.00046 -0.40124 0.17645 0.40989 -0.81855 -0.24754 -0.53963 0.02082 1.45259 -1.19991 1.20177 0.37613 0.42456 0.13487 -0.06303 0.06895 0.21144 -0.12602 -0.26456 -0.04683 -0.26492 0.00576 0.03167 -0.02899 -0.02653 0.05947 0.00082 -0.02853 -0.01664 -0.08328 -0.01102 -0.00619 -0.00400 -0.13095 -0.00269 -0.00478 -0.00491 -0.00268 -0.00397 0.00465 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13233 0.85934 0.94572 0.90402 0.97941 1.15605 1.29583 0.17605 0.35234 0.46994 1.13252 0.85919 0.97213 0.86061 1.20777 1.10924 1.06486 0.36976 0.29404 0.40240 1.13252 0.85918 0.97293 0.86197 1.25375 1.07997 1.04178 0.40276 0.27517 0.39165 1.15915 0.83107 0.82234 0.71334 0.96233 0.96652 1.16819 0.08027 0.08977 0.42354 1.15925 0.83099 0.82844 0.71187 0.97165 0.95967 1.14253 0.13140 0.04042 0.43450 1.17444 0.81416 0.78462 0.19268 0.77548 0.92124 0.82199 -0.07529 -0.02187 0.18615 1.17443 0.81444 0.78945 0.14353 0.84166 0.86796 0.79838 0.10283 0.07819 0.16402 1.17416 0.81424 0.73468 0.52614 0.89757 0.91049 0.88558 0.06202 0.12020 0.31359 1.17454 0.81402 0.78985 0.23494 0.90564 0.82701 0.75737 0.07988 0.03824 0.16904 1.17423 0.81435 0.73529 0.70511 0.95527 0.77443 0.96351 0.16521 0.10226 0.21266 1.17424 0.81435 0.73536 0.70198 0.73378 0.99674 0.96235 0.06725 0.19786 0.21835 1.17444 0.81418 0.75035 0.61579 0.80925 0.78789 0.97620 0.03528 0.09325 0.18076 1.17421 0.81434 0.72508 0.69419 0.86358 0.91982 0.94031 0.12342 0.19535 0.22916 0.50844 0.22401 0.50201 0.22024 0.50971 0.24644 0.50971 0.24644 0.50877 0.24379 0.50876 0.24383 0.50299 0.22501 0.51350 0.25924 0.51350 0.25925 0.50618 0.27529 0.50804 0.25758 0.50806 0.25762 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 N N C C C C C C C C H H H H H H H H H H H H -0.271029 -0.272512 -0.271675 -0.216524 -0.210729 0.426397 0.225118 -0.438667 0.209476 -0.602327 -0.602258 -0.237392 -0.679464 0.267544 0.277750 0.243853 0.243859 0.247439 0.247409 0.271996 0.227259 0.227250 0.218527 0.234385 0.234313 0.00000 2.22560272e+00 3.48950284e-01 6.34649187e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6569 0.8869 0.1613 5.7283 -66.8728 -88.8777 -76.3742 -3.4432 0.8182 0.1876 10.5021 -11.5028 1.0007 -3.4432 0.8182 0.1876 24.4855 27.6529 -19.3988 46.6919 -22.3659 -4.1415 -2.9658 1.7748 -6.3334 -1.9170 -2288.4176 -1101.0092 -104.8460 -20.7794 -28.4567 -26.1601 11.2949 -37.5988 8.5850 -657.1746 -430.1574 -184.7112 1.5057 -10.3416 1.6879 0 -646.4501675 4.568E-9 3.791E-4 7.8080417,-8.5520616,0.7440199,-2.5599285,0.6082771,0.1395018 C01 [X(C8H12N2O3)] 2.2256027 0.3489503 0.0634649 @ 0.000034910 -0.000176625 0.000003781 0.000163616 -0.000428771 0.000039504 0.000320307 0.000135724 0.000028012 -0.000906252 0.000414832 -0.000037788 0.000106354 -0.001716384 0.000065066 0.000760480 -0.001068624 0.000039392 0.000299570 0.001085638 -0.000046592 0.000610363 0.000536599 0.000026952 -0.001156249 0.000790906 -0.000117599 0.000352070 0.000300498 -0.000027395 -0.000195410 0.000114586 0.000004080 -0.000516831 0.000348894 -0.000024254 -0.000165461 -0.000253088 0.000001403 -0.000107606 -0.000063333 -0.000006277 0.000046823 -0.000125714 0.000015477 -0.000014186 -0.000046575 -0.000015535 -0.000029476 -0.000011211 0.000060968 0.000062021 -0.000006841 -0.000013374 0.000063433 0.000000094 0.000004484 0.000060280 -0.000000061 -0.000005470 0.000046054 0.000000456 0.000021080 0.000054231 0.000000583 -0.000019227 0.000062389 0.000110823 -0.000000844 0.000024267 0.000030724 0.000020237 0.000024304 0.000026868 -0.000016081 172.0972 AuxInfo=1/0/N:13,11,10,12,8,9,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:25OO1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1s4;s2s4s5;s6;s3s5s8;s4;s5;s1;s12;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251407 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:13,11,10,12,8,9,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:25OO1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1s4;s2s4s5;s6;s3s5s8;s4;s5;s1;s12;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32466.inp" -scrdir="/scratch/" chk=000251407-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 000251407 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.001710 0.000379 0.022429 0.005295 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.094038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.4294399548 154 360 154 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 172.0972 AuxInfo=1/0/N:13,11,10,12,8,9,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:25OO1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1s4;s2s4s5;s6;s3s5s8;s4;s5;s1;s12;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646476 0.000000 4.867604 4.696194 0.000000 2.299071 2.348543 4.130256 0.000000 4.138123 2.339005 2.357189 2.398225 0.000000 1.382470 3.610637 3.643571 1.392149 2.764450 0.000000 3.644332 1.264269 3.660348 1.427557 1.400690 2.457412 0.000000 2.464679 4.130629 2.411314 2.427150 2.438553 1.382770 2.866455 0.000000 3.770034 3.683381 1.267868 2.863553 1.448124 2.462203 2.529907 1.448482 0.000000 2.667154 2.786780 5.609620 1.479541 3.749346 2.498121 2.490288 3.779483 4.343091 0.000000 5.615261 2.751360 2.799182 3.741966 1.479434 4.243712 2.447220 3.801467 2.514945 4.937467 0.000000 1.489969 6.012778 5.187998 3.680011 5.102819 2.457619 4.908698 2.894147 4.342404 4.152851 6.563110 0.000000 2.418211 7.039550 6.709246 4.703040 6.463735 3.715557 6.062474 4.384364 5.826116 4.739694 7.940755 1.523986 0.000000 2.786891 5.218883 2.667906 3.423202 3.420917 2.170008 3.954647 1.088404 2.168894 4.667132 4.673713 2.615908 4.132439 0.000000 3.744509 2.234106 6.008539 2.084003 3.869514 3.371275 2.475046 4.511138 4.778271 1.099674 4.795574 5.234141 5.833630 5.492435 0.000000 2.658792 3.534564 6.088809 2.131865 4.384499 2.818731 3.215046 4.126117 4.840125 1.102308 5.602914 4.041934 4.434230 4.901169 1.804735 0.000000 2.638784 3.549905 6.089409 2.130959 4.390776 2.808803 3.223895 4.119401 4.840228 1.102045 5.613058 4.020806 4.409342 4.891437 1.805758 1.792168 0.000000 6.061007 2.729287 3.557328 4.074927 2.128334 4.732861 2.737571 4.432332 3.243096 5.114021 1.102476 7.085446 8.410491 5.332436 4.836452 5.650010 5.938563 0.000000 6.060620 2.728505 3.558744 4.073906 2.128282 4.732515 2.736824 4.432566 3.243658 5.113152 1.102496 7.085087 8.409853 5.333055 4.830872 5.927861 5.663773 1.787128 0.000000 6.075728 3.825092 2.249227 4.483766 2.085725 4.696689 3.345246 3.937797 2.500214 5.802818 1.099789 6.820076 8.276937 4.613327 5.781910 6.426839 6.434675 1.810528 1.810455 0.000000 2.119283 6.249978 4.918960 4.007674 5.113011 2.727789 5.097935 2.830856 4.211274 4.652911 6.520535 1.107191 2.193521 2.366374 5.689393 4.771821 4.400426 7.191421 6.963464 6.674151 0.000000 2.119255 6.250719 4.919554 4.008746 5.114056 2.728490 5.098854 2.831496 4.212152 4.653292 6.521737 1.107193 2.193379 2.366233 5.693778 4.417604 4.751210 6.964805 7.192322 6.675623 1.803928 0.000000 3.388715 8.035144 7.205612 5.687198 7.263134 4.581300 6.999847 5.018686 6.463393 5.825270 8.723835 2.160878 1.104988 4.545894 6.922382 5.516023 5.492223 9.230795 9.230560 8.956210 2.538917 2.537436 0.000000 2.672980 7.067501 7.151757 4.799646 6.710758 3.988281 6.182398 4.804415 6.203969 4.637332 8.178859 2.176958 1.102952 4.676353 5.695884 4.088481 4.439409 8.513804 8.698914 8.588675 3.109608 2.537682 1.790592 0.000000 2.674873 7.069235 7.151908 4.801001 6.711524 3.989424 6.183738 4.804883 6.204336 4.639815 8.179455 2.177149 1.102948 4.676567 5.694440 4.469203 4.067570 8.700593 8.513686 8.588735 2.536912 3.109664 1.790617 1.791626 0.000000 C8H12N2O3 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 0 172.0972 AuxInfo=1/0/N:13,11,10,12,8,9,6,7,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:25OO1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s1s4;s2s4s5;s6;s3s5s8;s4;s5;s1;s12;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3166012 0.5325331 0.3828947 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= 4884 LenP2D= 16739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.15D-03 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.081639732290 -646.128813839465 -0.047174107175 -646.287941616850 -0.159127777385 -645.437367922541 0.850573694309 -646.390416069376 -0.953048146835 -646.429535036424 -0.039118967048 -646.449374236536 -0.019839200112 -646.450018935362 -0.000644698825 -646.450118090588 -0.000099155226 -646.450123888753 -0.000005798164 -646.450166328731 -0.000042439978 -646.450165005426 0.000001323305 -646.450166691552 -0.000001686125 -646.450166665174 0.000000026377 -646.450166713676 -0.000000048502 -646.450166717244 -0.000000003568 -646.450166717284 -0.000000000040 -646.450166717331 -0.000000000047 -646.450166717331 0.000000000001 -646.450166717 19 6.434944935795e+02 -3.153218334683e+03 1.041844234432e+03 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=73097406. 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= 6.60D-15 1.28D-09 XBig12= 2.78D+02 9.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 1.34D+02 2.63D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 5.00D-01 7.76D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 2.57D-04 1.87D-03. 50 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 6.67D-08 2.76D-05. 9 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 5.04D-12 2.87D-07. 1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 5.92D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.592 -4.406 126.398 -0.010 0.031 64.334 234.776 -21.754 279.214 -0.010 0.040 100.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT976.900S Fri Feb 9 09:28:40 2018 -18.83014 -18.74735 -18.73484 -14.07280 -14.05471 -10.04289 -10.03237 -10.00940 -9.98399 -9.93764 -9.92005 -9.91482 -9.91463 -1.01767 -0.98217 -0.94497 -0.89359 -0.85565 -0.73980 -0.72180 -0.66595 -0.65118 -0.61320 -0.58272 -0.56670 -0.52085 -0.49824 -0.46947 -0.46348 -0.44174 -0.41431 -0.40643 -0.39706 -0.38880 -0.38078 -0.37069 -0.36997 -0.35961 -0.35274 -0.34979 -0.34125 -0.33853 -0.32538 -0.32034 -0.25996 -0.23800 -0.22884 -0.20615 -0.20607 -0.06010 -0.03321 0.02054 0.05829 0.06203 0.06952 0.07988 0.09620 0.10348 0.11021 0.12764 0.13460 0.14109 0.14683 0.15140 0.15721 0.16546 0.16646 0.17643 0.18203 0.18571 0.19113 0.19584 0.19787 0.23633 0.23793 0.24992 0.25006 0.25520 0.25852 0.28101 0.28835 0.30524 0.30761 0.30828 0.31304 0.32147 0.33735 0.35066 0.36213 0.38196 0.38991 0.39538 0.41357 0.43162 0.43724 0.45946 0.46417 0.48764 0.49763 0.53061 0.54027 0.60365 0.62034 0.63195 0.65480 0.71605 0.76251 0.76835 0.77232 0.78311 0.80135 0.80552 0.82688 0.84646 0.85616 0.87836 0.89097 0.90746 0.92188 0.94477 0.96538 1.00589 1.04639 1.05350 1.05947 1.06401 1.07303 1.08009 1.08547 1.13297 1.15882 1.19044 1.23820 1.27990 1.28412 1.35954 1.42245 1.44407 1.67133 1.67909 1.79167 22.28604 22.39078 22.47746 22.51058 22.55234 22.56839 22.60582 22.69399 31.47248 31.49810 41.51542 41.54675 41.57714 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 N N C C C C C C C C H H H H H H H H H H H H -0.271038 -0.272514 -0.271662 -0.216538 -0.210722 0.426409 0.225154 -0.438696 0.209446 -0.602318 -0.602256 -0.237384 -0.679469 0.267553 0.277748 0.243849 0.243860 0.247441 0.247404 0.271998 0.227264 0.227242 0.218529 0.234387 0.234313 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 N N C C C C C C C C -0.271038 -0.272514 -0.271662 -0.216538 -0.210722 0.426409 0.225154 -0.171143 0.209446 0.163139 0.164587 0.217123 0.007760 0.00000 -2.22662979e+00 3.48165266e-01 -9.11662476e-04 1.48592247e+02 -4.40556738e+00 1.26397508e+02 -1.00833062e-02 3.10979696e-02 6.43341823e+01 -8.5818 -0.0008 -0.0006 -0.0004 6.9136 12.5207 52.3241 91.8318 106.9957 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 52.3036 91.8276 106.9923 114.7091 117.0909 125.6202 133.9100 188.5180 237.3266 250.5532 287.9133 305.0219 323.1865 342.8369 386.2618 394.4824 468.7731 503.8905 609.7926 638.3641 669.9889 676.7917 705.8051 723.8114 778.2571 827.9923 839.4444 898.9906 983.3342 1028.6520 1042.5695 1115.6347 1128.5451 1131.2976 1137.3592 1156.1930 1178.4454 1203.1863 1238.8637 1253.3095 1262.1831 1335.6416 1357.2092 1397.9764 1403.4443 1428.7615 1453.7676 1462.9927 1476.5290 1476.6481 1477.6538 1484.0618 1485.9409 1491.3717 1567.5704 1632.2785 1642.1488 2982.8086 3000.2826 3009.7672 3011.2119 3046.9955 3097.7846 3100.6389 3103.0682 3111.2922 3136.9389 3137.4345 3225.9604 3.4559 2.6362 1.1350 3.0488 1.9153 3.5893 1.2016 6.1322 3.3610 1.3053 3.5770 5.1649 2.9840 3.3064 5.7971 7.6943 7.2032 7.3946 6.3174 4.5413 3.3076 5.0517 5.2162 6.2442 2.0327 1.1081 3.5644 3.3256 2.1160 2.7210 2.9736 2.1626 1.2908 1.3084 1.4389 5.0931 2.6769 2.8950 3.2061 2.6552 1.1371 3.6795 1.3596 1.4429 1.3025 1.2908 1.7528 1.0396 1.0439 1.0565 1.0655 1.0508 1.1048 1.2339 9.0689 9.7554 8.4069 1.0556 1.0367 1.0329 1.0332 1.1084 1.0987 1.1021 1.1027 1.1021 1.1016 1.1021 1.0924 0.0056 0.0131 0.0077 0.0236 0.0155 0.0334 0.0127 0.1284 0.1115 0.0483 0.1747 0.2831 0.1836 0.2290 0.5096 0.7055 0.9326 1.1062 1.3841 1.0903 0.8748 1.3633 1.5310 1.9274 0.7254 0.4476 1.4798 1.5835 1.2055 1.6963 1.9044 1.5859 0.9686 0.9866 1.0967 4.0114 2.1903 2.4693 2.8991 2.4573 1.0673 3.8674 1.4755 1.6614 1.5116 1.5525 2.1826 1.3111 1.3409 1.3573 1.3708 1.3636 1.4372 1.6170 13.1299 15.3138 13.3571 5.5336 5.4981 5.5130 5.5198 6.0629 6.2121 6.2429 6.2558 6.2855 6.3867 6.3915 6.6980 0.2698 0.1877 0.6905 5.9030 4.0026 1.7955 2.4948 2.5841 3.9550 0.0869 0.3715 0.3192 8.7235 0.5564 4.7865 28.2933 13.0018 24.4534 7.1160 1.2497 7.6274 6.3107 2.7103 8.1038 63.2665 0.0079 7.2012 38.5605 26.9117 26.3146 21.7144 1.2559 0.3614 0.0184 5.7603 257.3847 107.9389 29.2086 15.2042 2.8280 0.0324 56.3786 66.9024 37.7631 16.3250 120.7538 169.3291 13.1370 18.4795 14.1446 13.6658 23.2802 49.1471 132.8798 114.0306 447.9679 563.2983 20.0963 16.4883 33.2591 30.5206 17.8842 21.7110 17.1969 20.4732 32.8136 0.1204 0.8662 2.7357 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 -0.28 0.00 0.00 0.18 0.00 0.00 0.09 0.07 -0.01 0.19 -0.06 0.01 0.19 0.09 0.06 -0.27 -0.09 -0.06 -0.27 0.00 0.00 -0.15 0.16 -0.03 0.04 -0.16 0.03 0.04 0.00 0.00 -0.37 -0.16 0.04 -0.34 0.16 -0.04 -0.34 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.12 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