Gaussian 09 GINC-KIMIK2067 CBGUSER 000286092 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.57549999999992 0 1 AuxInfo=1/0/N:14,15,12,10,9,11,7,8,13,1,6,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:26ClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;;s4s7;s7;s8;s1s9;s10s11;s2s6s7;s3;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23711.inp" -scrdir="/scratch/" chk=000286092.chk nprocshared=4 mem=3GB #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 000286092 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 6 6 6 7 7 7 8 9 9 10 10 11 12 14 14 14 15 15 15 11 13 5 14 15 5 8 13 25 26 8 9 13 10 11 16 12 17 12 18 19 20 21 22 23 24 1.7226 1.2186 1.3351 1.4876 1.4887 1.2771 1.437 1.3972 1.0087 1.0094 1.4117 1.3993 1.5011 1.4098 1.396 1.094 1.3934 1.0908 1.3988 1.0912 1.1062 1.1002 1.103 1.1028 1.1037 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 5 3 13 13 25 8 8 9 4 4 7 7 7 11 8 8 12 1 1 9 10 10 11 2 2 6 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 8 4 25 26 26 9 13 13 7 10 10 11 16 16 12 17 17 9 12 12 11 18 18 6 7 7 19 20 21 20 21 21 22 23 24 23 24 24 123.4155 113.3391 115.3117 116.8173 118.521 120.7709 118.4967 115.4926 119.8357 122.3095 117.8268 116.6789 123.1834 120.015 119.0701 120.1499 120.7777 120.1272 119.7774 120.0954 119.0568 119.0344 121.9087 119.0375 120.5493 120.4128 120.4481 123.8209 115.5374 109.5542 110.0572 112.5737 107.8929 107.5526 109.0728 112.4302 108.5707 110.9502 109.1886 107.9272 107.6529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 5 5 5 15 15 15 5 5 5 14 14 14 8 5 5 25 25 26 26 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 7 7 16 16 8 8 17 17 1 1 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 14 14 14 14 14 14 15 15 15 15 15 15 5 8 8 13 13 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 4 19 20 21 19 20 21 22 23 24 22 23 24 3 7 10 2 7 2 7 4 10 4 10 11 16 11 16 2 6 2 6 12 17 12 17 1 12 1 12 11 18 11 18 10 18 10 18 10.6724 158.0809 -52.4447 -170.9196 67.1757 160.7232 42.2484 -79.6564 -94.1929 144.8902 26.779 55.9819 -64.935 176.9538 169.2085 144.2616 -39.7727 164.4795 -20.3877 11.199 -173.6682 176.4111 0.3103 -5.5567 178.3425 -0.828 178.6154 -178.9473 0.4961 -119.0927 65.9584 58.9771 -115.9718 -175.4912 4.6128 0.3454 -179.5505 -179.4291 0.7182 1.1311 -178.7216 -0.465 179.7709 179.4307 -0.3334 -179.921 -0.1566 -0.0682 179.6962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6056 LenP2D= 20022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.26D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00499 0.00583 0.00685 0.01200 0.01619 0.01771 0.01872 0.01944 0.02051 0.02089 0.02102 0.02124 0.02136 0.02148 0.03718 0.04315 0.04672 0.06923 0.07137 0.07235 0.07434 0.07517 0.14263 0.15700 0.15897 0.15986 0.16000 0.16001 0.16010 0.16084 0.16142 0.16205 0.16431 0.20709 0.22538 0.23496 0.24405 0.24895 0.25002 0.25051 0.25158 0.25516 0.28584 0.30987 0.32276 0.32984 0.33036 0.33328 0.33339 0.33378 0.33553 0.33681 0.34099 0.34427 0.34744 0.34884 0.37623 0.39446 0.41165 0.42104 0.44242 0.44915 0.45739 0.46037 0.46510 0.47590 0.47727 0.58682 0.70285 0.84948 0.94304 RFO step: Lambda=-3.57092182D-07. 1 2 3 0.00231715 0.00000227 0.00000000 0.00000382 0.00000354 0.00000354 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.44459 2.40626 2.55778 2.78245 2.77264 2.49197 2.71309 2.59980 1.95732 1.92559 2.71101 2.68030 2.87898 2.69448 2.64420 2.06805 2.65295 2.06561 2.66752 2.06734 2.09088 2.07999 2.09060 2.09010 2.09012 2.07856 2.14167 2.02518 2.11633 1.99150 1.98918 2.05309 2.05765 2.17245 2.07795 2.21095 1.99429 2.06770 2.13612 2.07937 2.09949 2.04502 2.13867 2.11674 2.07210 2.09435 2.08650 2.07485 2.12183 2.07100 2.10864 2.10355 2.14200 2.10749 2.03369 1.93037 1.89627 1.92963 1.91122 1.88418 1.91214 1.93631 1.93640 1.88376 1.89704 1.90507 1.90486 0.00360 -3.14026 -1.04945 3.13550 1.03658 2.09452 -0.00371 -2.10264 -2.08246 2.09016 0.00395 1.05691 -1.05366 -3.13986 -3.13900 -3.13086 0.01196 -3.14122 0.00146 0.00080 -3.13970 -3.14121 -0.00080 0.00047 3.14088 0.00068 -3.14083 -3.14099 0.00068 3.13882 -0.00384 -0.00269 3.13784 3.14067 -0.00055 0.00031 -3.14091 3.14155 -0.00006 -0.00012 3.14146 0.00031 -3.14099 3.14152 0.00022 3.14113 -0.00075 -0.00044 3.14086 0.00019 0.00006 -0.00005 0.00004 -0.00002 -0.00002 0.00011 0.00006 0.00001 0.00003 -0.00001 0.00003 0.00006 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00007 0.00004 0.00003 0.00020 -0.00019 0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00011 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00007 0.00000 -0.00010 -0.00014 -0.00002 -0.00001 0.00002 -0.00002 0.00008 -0.00006 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00002 -0.00001 -0.00006 0.00006 -0.00006 0.00002 0.00008 0.00001 0.00000 -0.00005 0.00010 -0.00015 0.00002 0.00000 -0.00001 0.00003 -0.00094 -0.00146 0.00099 0.00099 0.00100 0.00154 0.00154 0.00155 0.00111 0.00114 0.00117 0.00059 0.00062 0.00065 -0.00014 -0.00088 -0.00093 0.00009 0.00012 -0.00014 -0.00011 0.00003 0.00007 -0.00017 -0.00013 -0.00008 -0.00007 0.00010 0.00010 0.00067 0.00064 0.00048 0.00044 0.00001 0.00002 -0.00004 -0.00002 0.00008 0.00004 0.00008 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00069 0.00007 -0.00002 0.00004 -0.00002 0.00003 0.00025 0.00011 0.00004 0.00006 0.00000 0.00010 0.00018 0.00008 -0.00008 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00001 -0.00026 0.00023 0.00003 0.00080 -0.00025 0.00014 -0.00026 0.00012 -0.00002 0.00007 -0.00005 -0.00023 0.00024 -0.00001 -0.00001 -0.00005 0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00007 -0.00005 0.00003 0.00002 -0.00003 -0.00011 0.00014 0.00022 0.00004 -0.00012 0.00021 -0.00024 -0.00011 -0.00014 -0.00002 -0.00014 0.00006 0.00010 0.00015 -0.00015 0.00055 -0.00162 -0.00204 -0.00186 -0.00236 -0.00278 -0.00260 -0.00162 -0.00159 -0.00167 -0.00093 -0.00090 -0.00098 -0.00005 -0.00073 -0.00059 -0.00004 -0.00051 -0.00047 -0.00094 0.00024 0.00010 0.00009 -0.00004 -0.00013 -0.00007 0.00000 0.00006 0.00048 0.00094 0.00034 0.00080 -0.00010 -0.00009 0.00004 0.00005 -0.00007 0.00002 -0.00014 -0.00004 -0.00015 -0.00013 -0.00016 -0.00014 0.00021 0.00019 0.00012 0.00010 0.00080 0.00008 -0.00003 0.00001 -0.00003 0.00003 0.00024 0.00010 0.00003 0.00007 0.00002 0.00011 0.00016 0.00008 -0.00010 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00007 0.00001 -0.00005 0.00001 -0.00024 0.00019 0.00005 0.00071 -0.00039 0.00013 -0.00027 0.00014 -0.00004 0.00015 -0.00011 -0.00019 0.00020 -0.00001 -0.00002 -0.00006 0.00008 0.00004 -0.00002 -0.00002 -0.00005 -0.00007 0.00012 -0.00009 0.00005 0.00004 -0.00003 -0.00017 0.00020 0.00016 0.00007 -0.00005 0.00022 -0.00024 -0.00016 -0.00004 -0.00016 -0.00012 0.00006 0.00009 0.00018 -0.00109 -0.00091 -0.00063 -0.00105 -0.00086 -0.00082 -0.00123 -0.00105 -0.00051 -0.00045 -0.00050 -0.00033 -0.00027 -0.00032 -0.00020 -0.00161 -0.00152 0.00005 -0.00039 -0.00061 -0.00105 0.00027 0.00018 -0.00008 -0.00017 -0.00021 -0.00014 0.00010 0.00016 0.00115 0.00158 0.00081 0.00124 -0.00009 -0.00007 0.00000 0.00003 0.00001 0.00007 -0.00006 0.00000 -0.00015 -0.00015 -0.00017 -0.00017 0.00017 0.00017 0.00011 0.00011 3.44539 2.40635 2.55776 2.78245 2.77261 2.49200 2.71333 2.59989 1.95735 1.92566 2.71103 2.68041 2.87915 2.69456 2.64410 2.06809 2.65295 2.06559 2.66752 2.06736 2.09084 2.08000 2.09067 2.09011 2.09007 2.07857 2.14143 2.02537 2.11638 1.99220 1.98880 2.05322 2.05738 2.17259 2.07791 2.21110 1.99418 2.06751 2.13632 2.07936 2.09947 2.04497 2.13875 2.11678 2.07208 2.09433 2.08645 2.07479 2.12195 2.07091 2.10869 2.10359 2.14197 2.10732 2.03389 1.93053 1.89633 1.92958 1.91144 1.88393 1.91198 1.93627 1.93624 1.88364 1.89710 1.90516 1.90504 0.00251 -3.14117 -1.05008 3.13446 1.03572 2.09370 -0.00495 -2.10368 -2.08296 2.08971 0.00345 1.05658 -1.05394 -3.14019 -3.13920 -3.13247 0.01045 -3.14117 0.00108 0.00019 -3.14075 -3.14094 -0.00063 0.00039 3.14071 0.00047 -3.14098 -3.14089 0.00084 3.13997 -0.00226 -0.00187 3.13908 3.14057 -0.00062 0.00031 -3.14088 3.14156 0.00001 -0.00018 3.14145 0.00017 -3.14113 3.14135 0.00005 3.14130 -0.00058 -0.00033 3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000040 0.007919 0.002317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.164901e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 6 6 6 7 7 7 8 9 9 10 10 11 12 14 14 14 15 15 15 11 13 5 14 15 5 8 13 25 26 8 9 13 10 11 16 12 17 12 18 19 20 21 22 23 24 1.8228 1.2733 1.3535 1.4724 1.4672 1.3187 1.4357 1.3758 1.0358 1.019 1.4346 1.4184 1.5235 1.4259 1.3993 1.0944 1.4039 1.0931 1.4116 1.094 1.1064 1.1007 1.1063 1.106 1.106 1.0999 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 5 5 14 5 3 13 13 25 8 8 9 4 4 7 7 7 11 8 8 12 1 1 9 10 10 11 2 2 6 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 8 4 25 26 26 9 13 13 7 10 10 11 16 16 12 17 17 9 12 12 11 18 18 6 7 7 19 20 21 20 21 21 22 23 24 23 24 24 122.7087 116.0345 121.2567 114.1045 113.9717 117.6331 117.8945 124.4724 119.0576 126.6782 114.2641 118.4705 122.3906 119.1389 120.2919 117.1712 122.5368 121.2801 118.7225 119.9974 119.5478 118.8803 121.5719 118.6596 120.8161 120.5243 122.7277 120.7503 116.5219 110.6019 108.6481 110.5597 109.5049 107.9553 109.5577 110.9423 110.9476 107.9317 108.6922 109.1523 109.1402 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 15 5 5 5 15 15 15 5 5 5 14 14 14 8 5 5 25 25 26 26 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 7 7 16 16 8 8 17 17 1 1 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 14 14 14 14 14 14 15 15 15 15 15 15 5 8 8 13 13 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 4 19 20 21 19 20 21 22 23 24 22 23 24 3 7 10 2 7 2 7 4 10 4 10 11 16 11 16 2 6 2 6 12 17 12 17 1 12 1 12 11 18 11 18 10 18 10 0.2061 -179.9234 -60.1288 179.6511 59.3917 120.0073 -0.2128 -120.4721 -119.3159 119.7572 0.2265 60.5566 -60.3703 -179.901 -179.8515 -179.3848 0.6854 -179.9787 0.0838 0.0461 -179.8914 -179.978 -0.0459 0.0272 179.9593 0.0392 -179.9565 -179.9654 0.0389 179.8411 -0.22 -0.1538 179.785 179.9469 -0.0315 0.0176 -179.9608 179.9975 -0.0034 -0.007 179.9922 0.018 -179.9654 179.9961 0.0127 179.9736 -0.043 -0.0255 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.57549999999992 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S 0.74381 1.22405 0.97430 1.00997 1.08715 0.92308 1.78346 1.80338 1.80224 0.22824 0.22689 0.22762 0.68528 0.93587 0.91425 0.52875 0.94653 0.96232 1.13244 0.85925 0.97152 0.83913 1.09984 1.19235 1.11849 0.38966 0.33285 0.28068 1.15936 0.83095 0.84540 0.68054 0.89520 1.07029 1.05388 0.03359 0.23949 0.24695 1.15969 0.83030 0.87728 0.81989 0.91698 1.02468 0.97920 0.06535 0.21688 0.29147 1.15995 0.83009 0.90979 0.81518 0.87321 1.01282 0.96407 -0.03370 0.21772 0.24540 1.15918 0.83123 0.83387 0.71876 1.10866 1.00835 1.01681 0.43004 0.23707 0.25219 1.17429 0.81386 0.75677 0.41917 0.92553 0.90535 0.79956 -0.11867 -0.12263 0.22635 1.17436 0.81390 0.76467 0.36925 0.84024 0.93845 0.81070 0.04764 -0.06596 0.21657 1.17433 0.81397 0.75080 0.54380 0.92857 0.93043 0.77538 0.09552 0.11120 0.21525 1.17434 0.81405 0.75398 0.51862 0.93012 0.92891 0.77284 0.06842 0.11422 0.23957 1.17436 0.81398 0.75382 0.60603 0.79609 0.96436 0.84308 -0.05992 0.01781 0.25345 1.17436 0.81407 0.75349 0.51050 0.92162 0.93323 0.77521 -0.00338 0.09692 0.22365 1.17449 0.81398 0.79314 0.25795 0.77949 0.89709 0.83142 0.15471 0.14694 0.05726 1.17424 0.81442 0.73583 0.68943 0.92618 0.85151 0.91367 0.19679 0.13228 0.20127 1.17428 0.81439 0.73817 0.68403 0.89263 0.92410 0.86432 0.16408 0.19414 0.14379 0.50970 0.21001 0.51279 0.22949 0.51314 0.23179 0.50600 0.23886 0.51087 0.26022 0.50792 0.24535 0.51149 0.25381 0.51177 0.25888 0.50508 0.23102 0.49619 0.17856 0.49712 0.18603 -6.2504 2.0588 -2.6698 7.1017 -79.5728 -94.1170 -96.6251 2.5789 -1.1137 8.9559 10.5321 -4.0121 -6.5201 2.5789 -1.1137 8.9559 -218.6216 21.5758 -7.1988 -48.0224 2.6705 4.4710 -47.5910 2.5538 -25.4099 -7.2174 -4198.6718 -1301.1255 -278.1292 -115.8475 -45.9439 76.7595 55.0987 -32.8531 -11.0473 -914.8027 -782.3755 -293.1874 10.5501 -21.3036 7.2787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.57549999999992 AuxInfo=1/0/N:14,15,12,10,9,11,7,8,13,1,6,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:26ClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;;s4s7;s7;s8;s1s9;s10s11;s2s6s7;s3;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.277051 0.000000 8.078565 6.379082 0.000000 6.079438 4.298988 2.240827 0.000000 6.747403 5.610821 1.353521 1.318692 0.000000 6.502130 2.325575 4.367143 2.685665 3.940086 0.000000 4.120711 2.434375 4.706718 2.466385 3.625034 2.466896 0.000000 4.644082 3.772165 3.537720 1.435705 2.312274 2.995824 1.434605 0.000000 2.792150 2.764567 5.967897 3.760822 4.771189 3.711177 1.418354 2.458935 0.000000 4.097599 4.898211 4.091605 2.507496 2.738113 4.416379 2.466418 1.425855 2.817779 0.000000 1.822798 4.163304 6.278953 4.256660 4.962081 4.903490 2.443717 2.821289 1.399251 2.421636 0.000000 2.792963 5.069432 5.495268 3.790441 4.141806 5.210168 2.853825 2.466297 2.453315 1.403879 1.411589 0.000000 5.247250 1.273340 5.113040 3.029295 4.344266 1.375752 1.523492 2.643888 2.471585 3.914366 3.782682 4.370986 0.000000 8.763476 6.099306 1.472407 2.685146 2.480692 3.842784 4.957163 4.120738 6.344184 5.040300 6.940920 6.404626 4.911034 0.000000 9.011136 7.812146 1.467220 3.575533 2.393332 5.834152 5.998363 4.704945 7.163562 4.917316 7.272747 6.286876 6.540823 2.561758 0.000000 2.961945 2.327714 6.854099 4.615579 5.727778 3.946873 2.151045 3.435098 1.094367 3.911769 2.191513 3.457273 2.577842 7.068224 8.117300 0.000000 4.960871 5.878969 3.690751 2.732053 2.408562 5.091939 3.451407 2.173908 3.910821 1.093076 3.417407 2.167975 4.808453 4.880826 4.225713 5.004708 0.000000 2.921682 6.129146 6.140775 4.681738 4.805605 6.289678 3.947770 3.460149 3.441694 2.177441 2.181300 1.093989 5.463888 7.193842 6.733461 4.362334 2.510817 0.000000 8.602569 5.629738 2.130426 2.695681 2.814096 3.384994 4.703443 4.049322 6.094918 5.096581 6.800434 6.397820 4.498736 1.106448 3.290202 6.739937 5.080896 7.249815 0.000000 9.837380 7.126289 2.101405 3.759883 3.360361 4.831008 6.057828 5.193716 7.443819 6.032627 8.014734 7.417584 5.967145 1.100682 2.594282 8.166191 5.759769 8.154546 1.802491 0.000000 8.589890 5.636187 2.129784 2.688408 2.808704 3.394307 4.698677 4.039362 6.087795 5.080777 6.788297 6.381858 4.502796 1.106298 3.292393 6.735844 5.062162 7.231337 1.789642 1.802955 0.000000 9.691320 8.362446 2.129814 4.226649 3.132303 6.325522 6.639051 5.386514 7.822574 5.627262 7.957447 6.983873 7.104596 2.876070 1.106033 8.755702 4.940186 7.419159 3.820067 2.648951 3.375914 0.000000 9.698596 8.353364 2.129888 4.227957 3.135054 6.316307 6.638188 5.390335 7.823803 5.638488 7.963899 6.995200 7.097526 2.874878 1.106044 8.754264 4.957215 7.434369 3.370713 2.649333 3.820872 1.797429 0.000000 8.534051 8.016411 2.087181 3.719793 2.405942 6.247630 5.967796 4.573933 6.980872 4.462613 6.880135 5.751873 6.748627 3.452256 1.099928 8.001922 3.600123 6.046791 4.092488 3.656217 4.094373 1.797612 1.797486 0.000000 6.691136 3.229595 3.332305 1.825417 2.987195 1.035768 2.575286 2.559289 3.972857 3.959650 4.961220 4.979212 2.070587 2.869938 4.799483 4.455675 4.453986 6.009662 2.505261 3.904651 2.511504 5.302105 5.295271 5.239182 0.000000 7.306710 2.546624 5.041200 3.614354 4.805266 1.018977 3.396984 4.014797 4.525193 5.434799 5.795770 6.196186 2.059784 4.257551 6.496441 4.575387 6.102023 7.281852 3.726729 5.120632 3.741633 6.919162 6.906906 7.022090 1.818210 0.000000 0.8630018 0.2791959 0.2115245 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= 172 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 6032 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.23D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1102.59842444936 -1102.06397539089 0.534449058472 -1102.58809787719 -0.524122486300 -1102.84184350402 -0.253745626834 -1102.81704638309 0.024797120925 -1102.87122972073 -0.054183337633 -1102.87955137342 -0.008321652691 -1102.87984237829 -0.000291004875 -1102.87990296663 -0.000060588334 -1102.87990620929 -0.000003242658 -1102.88004686019 -0.000140650901 -1102.88004494338 0.000001916808 -1102.88004749871 -0.000002555330 -1102.88004745102 0.000000047694 -1102.88004754304 -0.000000092024 -1102.88004755643 -0.000000013390 -1102.88004755733 -0.000000000902 -1102.88004755736 -0.000000000032 -1102.88004755737 -0.000000000009 -1102.88004756 19 1.099247228880e+03 -4.676901016829e+03 1.432794488479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45908594e+00 8.10008892e-01 -1.05037570e+00 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 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.046869423 0.005272652 0.002555378 0.013843506 -0.036497090 0.057580452 -0.031863531 -0.010450427 0.008807123 0.014121021 -0.027657252 -0.022016690 0.014169053 0.035863170 0.021947745 0.000916110 0.008243191 0.001806585 -0.000938049 -0.002233326 -0.003681329 -0.018399753 -0.000166102 0.000997038 0.001978877 -0.006161622 0.002730529 -0.008233800 0.005396574 0.000947982 -0.023942324 -0.002667832 -0.001035685 0.001222092 0.007047766 -0.000240934 -0.016770734 0.018892627 -0.055147015 0.006872346 0.000656029 -0.011170014 0.000864898 0.010533294 -0.006418392 -0.000335384 0.000176064 0.000222077 -0.002639189 0.001091669 -0.000420719 0.001488439 0.001633897 -0.000181402 0.000682710 0.000664506 0.002716064 -0.000822526 0.003269664 0.002493742 0.001211337 -0.001581774 0.003751021 -0.000038542 -0.004244659 0.000342573 -0.001705464 -0.001321100 0.000559860 0.002980149 -0.004568110 -0.004723191 -0.000397704 0.010264154 -0.006383120 -0.001132960 -0.011455963 0.003960323 0.057580452 0.014906782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1102.90948731744 -1102.90952252183 -0.000035204393 -1102.90964213685 -0.000119615021 -1102.90963894491 0.000003191942 -1102.90964254013 -0.000003595219 -1102.90964252090 0.000000019225 -1102.90964261716 -0.000000096258 -1102.90964263353 -0.000000016373 -1102.90964263404 -0.000000000504 -1102.90964263422 -0.000000000181 -1102.90964263421 0.000000000005 -1102.90964263 11 1.098639600922e+03 -4.660059074032e+03 1.424729875236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S 0.74383 1.22402 0.97461 1.01032 1.08825 0.92732 1.78246 1.80277 1.80231 0.22888 0.22730 0.22789 0.66517 0.92368 0.91179 0.57763 0.95867 0.97759 1.13251 0.85921 0.97093 0.85935 1.16602 1.16183 1.05018 0.35414 0.34391 0.39285 1.15926 0.83109 0.83737 0.65764 0.90393 0.97448 1.16238 0.03803 0.09398 0.38165 1.15974 0.83023 0.87671 0.84093 0.92563 1.04902 0.93094 0.08362 0.19094 0.34114 1.16007 0.82996 0.91504 0.85299 0.85415 1.09986 0.85258 -0.02078 0.22605 0.25834 1.15916 0.83117 0.82672 0.75518 0.97581 1.01866 1.14172 0.18561 0.24270 0.52121 1.17437 0.81388 0.75380 0.49233 0.91683 0.88750 0.79137 -0.11305 -0.05896 0.22251 1.17438 0.81392 0.76169 0.38734 0.83426 0.92832 0.81232 0.00163 -0.04890 0.20085 1.17436 0.81397 0.75266 0.56751 0.93276 0.93114 0.75699 0.12181 0.04951 0.19398 1.17435 0.81408 0.75338 0.52691 0.93078 0.91851 0.77466 0.04256 0.11697 0.23020 1.17448 0.81396 0.74777 0.67088 0.75519 0.94836 0.83494 -0.04674 -0.01543 0.23993 1.17439 0.81407 0.75416 0.53003 0.91335 0.92808 0.77234 -0.01555 0.11125 0.22489 1.17456 0.81405 0.79118 0.22588 0.84945 0.88666 0.74470 0.05823 0.12777 0.17067 1.17424 0.81442 0.73699 0.69355 0.93270 0.80678 0.95475 0.20060 0.09416 0.21801 1.17425 0.81444 0.73915 0.68688 0.90384 0.83679 0.95210 0.15855 0.13619 0.19591 0.50172 0.19067 0.51144 0.22182 0.51148 0.23427 0.50582 0.23618 0.51064 0.25779 0.50578 0.23589 0.50986 0.25259 0.50984 0.25257 0.50718 0.22759 0.46623 0.14021 0.49104 0.19775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N N N C C C C C C C C C H H H H H H H H H H H -0.054485 -0.290938 -0.039809 -0.228896 -0.028255 -0.657939 0.119408 0.134188 -0.294690 -0.282415 -0.123356 -0.206997 0.156847 -0.626205 -0.598103 0.307610 0.266741 0.254245 0.258000 0.231571 0.258335 0.237552 0.237598 0.265224 0.393556 0.311212 0.00000 -3.69662075e+00 1.36390929e+00 2.17123237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3959 3.4667 0.5519 10.0302 -82.0602 -97.2985 -97.4565 6.2865 2.7048 -0.0873 10.2115 -5.0268 -5.1848 6.2865 2.7048 -0.0873 -272.7763 47.9012 18.0981 -87.9269 22.8431 5.7451 -45.8969 1.7375 16.3785 -10.2779 -4360.6900 -1495.2277 -198.0864 -79.0345 -60.8304 173.2814 -158.8778 -57.5865 -166.9572 -999.9289 -812.8933 -285.4443 -52.7346 23.3884 15.2646 0 -1102.9096426 6.906E-9 4.642E-5 7.5920169,-3.7372695,-3.8547474,4.6738511,2.0109556,-0.0648817 C01 [X(C9H11Cl1N4O1)] -3.6966207 1.3639093 0.2171232 @ 0.000190865 0.000025202 0.000023392 0.000061782 -0.000024778 -0.000018875 0.000032093 0.000042246 0.000021170 -0.000118768 0.000021942 0.000041879 -0.000046981 0.000011544 -0.000051707 -0.000062271 0.000036765 0.000020729 -0.000020001 0.000050075 -0.000028795 0.000086567 -0.000022385 -0.000009863 0.000032174 0.000036720 0.000025831 0.000057767 0.000025229 0.000014367 -0.000204397 -0.000081306 -0.000023086 -0.000018633 0.000008900 0.000009652 -0.000038835 -0.000040817 0.000047335 -0.000014883 0.000008791 -0.000105834 -0.000029374 0.000022247 0.000010237 0.000006606 -0.000014162 -0.000008512 0.000007735 -0.000010812 0.000003857 0.000007328 0.000007591 -0.000002117 0.000008865 -0.000014506 0.000030924 -0.000001429 -0.000001892 0.000020845 0.000018264 -0.000019465 0.000005263 -0.000004316 -0.000006527 0.000002735 0.000029447 -0.000029547 0.000008632 0.000022000 -0.000001380 0.000010733 -0.000019460 0.000002582 -0.000018790 0.000017855 -0.000032256 -0.000030000 215.57549999999992 AuxInfo=1/0/N:14,15,12,10,9,11,7,8,13,1,6,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:26ClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;;s4s7;s7;s8;s1s9;s10s11;s2s6s7;s3;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000286092 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.57549999999992 0 1 AuxInfo=1/0/N:14,15,12,10,9,11,7,8,13,1,6,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:26ClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;;s4s7;s7;s8;s1s9;s10s11;s2s6s7;s3;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22710.inp" -scrdir="/scratch/" chk=000286092-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 000286092 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000057 0.047784 0.013195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.432843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.7799718107 180 416 180 59 59 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.57549999999992 AuxInfo=1/0/N:14,15,12,10,9,11,7,8,13,1,6,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:26ClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;;s4s7;s7;s8;s1s9;s10s11;s2s6s7;s3;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.277050 0.000000 8.078565 6.379082 0.000000 6.079437 4.298988 2.240828 0.000000 6.747403 5.610821 1.353521 1.318691 0.000000 6.502130 2.325575 4.367144 2.685665 3.940086 0.000000 4.120711 2.434374 4.706718 2.466385 3.625033 2.466895 0.000000 4.644082 3.772165 3.537720 1.435704 2.312273 2.995824 1.434606 0.000000 2.792150 2.764567 5.967897 3.760821 4.771188 3.711176 1.418354 2.458935 0.000000 4.097598 4.898211 4.091606 2.507496 2.738113 4.416379 2.466418 1.425855 2.817778 0.000000 1.822798 4.163303 6.278953 4.256659 4.962080 4.903490 2.443717 2.821289 1.399250 2.421636 0.000000 2.792962 5.069432 5.495269 3.790441 4.141806 5.210168 2.853826 2.466297 2.453314 1.403879 1.411588 0.000000 5.247249 1.273339 5.113041 3.029296 4.344266 1.375752 1.523492 2.643888 2.471585 3.914367 3.782681 4.370986 0.000000 8.763476 6.099307 1.472407 2.685146 2.480692 3.842785 4.957163 4.120738 6.344184 5.040300 6.940920 6.404627 4.911035 0.000000 9.011136 7.812146 1.467220 3.575533 2.393333 5.834153 5.998364 4.704945 7.163562 4.917317 7.272747 6.286877 6.540824 2.561758 0.000000 2.961945 2.327713 6.854099 4.615579 5.727777 3.946873 2.151045 3.435098 1.094368 3.911769 2.191513 3.457273 2.577842 7.068225 8.117300 0.000000 4.960871 5.878968 3.690750 2.732052 2.408561 5.091939 3.451407 2.173907 3.910820 1.093075 3.417406 2.167975 4.808453 4.880826 4.225713 5.004707 0.000000 2.921681 6.129146 6.140775 4.681738 4.805605 6.289678 3.947771 3.460149 3.441694 2.177441 2.181300 1.093990 5.463888 7.193843 6.733462 4.362334 2.510818 0.000000 8.602569 5.629738 2.130426 2.695681 2.814096 3.384994 4.703443 4.049322 6.094918 5.096581 6.800434 6.397820 4.498737 1.106448 3.290203 6.739937 5.080896 7.249816 0.000000 9.837380 7.126289 2.101405 3.759883 3.360362 4.831008 6.057828 5.193716 7.443820 6.032628 8.014734 7.417585 5.967146 1.100682 2.594283 8.166192 5.759769 8.154547 1.802491 0.000000 8.589890 5.636187 2.129784 2.688408 2.808703 3.394308 4.698676 4.039362 6.087795 5.080777 6.788296 6.381858 4.502796 1.106297 3.292393 6.735844 5.062161 7.231336 1.789641 1.802955 0.000000 9.691320 8.362446 2.129813 4.226649 3.132304 6.325523 6.639051 5.386514 7.822573 5.627262 7.957446 6.983873 7.104597 2.876070 1.106032 8.755702 4.940185 7.419160 3.820067 2.648952 3.375914 0.000000 9.698596 8.353364 2.129888 4.227957 3.135055 6.316307 6.638188 5.390335 7.823803 5.638488 7.963899 6.995201 7.097527 2.874878 1.106044 8.754264 4.957215 7.434369 3.370714 2.649334 3.820872 1.797429 0.000000 8.534051 8.016412 2.087180 3.719793 2.405943 6.247630 5.967796 4.573933 6.980872 4.462612 6.880135 5.751873 6.748627 3.452257 1.099929 8.001922 3.600122 6.046791 4.092489 3.656218 4.094373 1.797612 1.797486 0.000000 6.691135 3.229595 3.332306 1.825417 2.987194 1.035768 2.575285 2.559289 3.972856 3.959650 4.961219 4.979212 2.070587 2.869939 4.799484 4.455674 4.453985 6.009662 2.505261 3.904652 2.511504 5.302105 5.295272 5.239183 0.000000 7.306710 2.546625 5.041201 3.614354 4.805266 1.018977 3.396984 4.014797 4.525193 5.434799 5.795770 6.196186 2.059785 4.257551 6.496441 4.575387 6.102022 7.281852 3.726729 5.120631 3.741633 6.919162 6.906906 7.022091 1.818210 0.000000 C9H11ClN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.57549999999992 AuxInfo=1/0/N:14,15,12,10,9,11,7,8,13,1,6,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:26ClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;;;s4s7;s7;s8;s1s9;s10s11;s2s6s7;s3;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8630018 0.2791959 0.2115245 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= 6786 NPrTT= 34277 LenC2= 6032 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.23D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1102.62047774841 -1101.98971360848 0.630764139933 -1102.56203736987 -0.572323761387 -1102.81011191103 -0.248074541160 -1102.82934486347 -0.019232952444 -1102.90529025704 -0.075945393572 -1102.90851095647 -0.003220699433 -1102.90953500245 -0.001024045972 -1102.90961153803 -0.000076535587 -1102.90961715025 -0.000005612219 -1102.90961878040 -0.000001630147 -1102.90962751060 -0.000008730199 -1102.90962160807 0.000005902524 -1102.90962807619 -0.000006468121 -1102.90962824786 -0.000000171663 -1102.90962830767 -0.000000059809 -1102.90962832596 -0.000000018295 -1102.90962832840 -0.000000002442 -1102.90962832853 -0.000000000123 -1102.90962832854 -0.000000000015 -1102.90962833 20 1.098639592785e+03 -4.660058902049e+03 1.424729709124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 9.88D+02 2.72D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 3.54D+02 3.11D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 1.31D+00 2.21D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 1.69D-03 6.85D-03. 62 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 3.85D-07 5.63D-05. 11 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 3.43D-11 5.00D-07. 2 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 5.45D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.484 -3.010 152.784 0.068 -0.052 63.443 571.072 -41.414 299.557 0.134 -0.212 95.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.400S 2018-03-28T04:13:13.000+02:00 -100.69832 -18.71859 -14.09413 -14.09173 -14.04062 -13.99858 -9.99500 -9.96533 -9.95908 -9.95906 -9.95624 -9.92889 -9.92454 -9.91789 -9.91419 -9.17733 -7.00307 -6.98945 -6.98897 -1.00747 -0.93035 -0.87596 -0.81222 -0.80703 -0.76444 -0.71738 -0.69940 -0.69796 -0.65151 -0.58565 -0.57839 -0.53423 -0.51684 -0.50462 -0.47858 -0.46070 -0.45938 -0.44702 -0.42196 -0.40756 -0.39948 -0.39572 -0.38805 -0.38520 -0.37927 -0.35856 -0.35797 -0.34816 -0.33600 -0.32779 -0.31666 -0.29321 -0.26403 -0.25071 -0.23716 -0.22066 -0.21266 -0.19956 -0.19386 -0.10230 -0.06765 -0.02017 -0.00900 0.01971 0.04721 0.06208 0.07318 0.09645 0.09925 0.11121 0.11323 0.11677 0.12196 0.12545 0.14553 0.14960 0.16221 0.16324 0.18142 0.19079 0.19265 0.19643 0.21419 0.22938 0.23098 0.24345 0.25926 0.26311 0.26551 0.28158 0.28591 0.29967 0.30126 0.32034 0.32867 0.33158 0.33257 0.35061 0.36908 0.37120 0.37344 0.37847 0.39079 0.41449 0.41506 0.42376 0.43121 0.43862 0.44611 0.46993 0.48427 0.50664 0.51358 0.51455 0.53082 0.53136 0.56049 0.56878 0.61432 0.61818 0.62141 0.63984 0.64188 0.65688 0.67541 0.69636 0.69670 0.71697 0.76401 0.78517 0.79706 0.81823 0.82589 0.85159 0.86775 0.88005 0.93255 0.93515 0.96928 0.99095 1.00067 1.00338 1.00712 1.03271 1.05364 1.07165 1.07316 1.10700 1.11735 1.14839 1.15589 1.17640 1.21902 1.28889 1.30682 1.35595 1.42257 1.44078 1.46782 1.49836 1.71008 5.87997 5.91349 5.91554 8.81788 22.25316 22.47865 22.49382 22.52788 22.56453 22.58532 22.67341 22.68889 22.77363 31.32653 31.47931 31.50425 31.55675 41.57381 217.72042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N N N C C C C C C C C C H H H H H H H H H H H -0.054543 -0.290936 -0.039822 -0.228869 -0.028298 -0.657882 0.119667 0.134210 -0.294910 -0.282484 -0.123268 -0.207011 0.156814 -0.626252 -0.598124 0.307657 0.266728 0.254236 0.258008 0.231578 0.258352 0.237565 0.237610 0.265224 0.393535 0.311214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N N N C C C C C C C C C -0.054543 -0.290936 -0.039822 -0.228869 -0.028298 0.046867 0.119667 0.134210 0.012748 -0.015756 -0.123268 0.047225 0.156814 0.121686 0.142275 0.00000 3.71257759e+00 -1.33805424e+00 1.11981839e-02 2.73484323e+02 -3.01005194e+00 1.52784132e+02 6.75756957e-02 -5.21774054e-02 6.34430588e+01 -8.7175 -5.4657 -0.0030 -0.0023 -0.0015 4.9054 24.1869 52.2147 74.6663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8775 52.2022 74.6572 85.5357 103.8208 143.2449 165.4600 165.7778 179.6003 236.8431 241.3637 260.7659 340.3402 365.5998 366.0785 385.2310 389.3990 433.5572 434.2561 534.2102 549.2622 589.5179 600.5900 612.4930 658.6199 694.5328 768.8900 772.1150 830.6716 837.7528 852.9504 896.2331 945.7004 972.9704 1036.4096 1054.7891 1072.3806 1084.4300 1091.6502 1128.7071 1128.8616 1149.2360 1194.4170 1239.9450 1289.7427 1322.4860 1331.0405 1356.6299 1382.9967 1399.5365 1417.7091 1441.8726 1448.9550 1451.0878 1469.2640 1483.0790 1491.4653 1558.3519 1569.3625 1588.6543 1618.1821 2973.4451 2979.2672 3053.2667 3054.6552 3119.2882 3128.7745 3157.5016 3163.5188 3178.3300 3242.7193 3615.6017 2.9750 4.7047 5.0128 4.5450 1.7348 3.6981 9.3953 2.0478 1.3650 4.8345 2.7866 4.9411 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