Gaussian 09 GINC-KIMIK2064 CBGUSER 000256682 EM64L-G09RevD.01 23-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 208.1325999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,8,7,9,13,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s4;s1s5s7;s6s7;s8;s8;s2s5s6;s11;s12;s14s15;s3;s4;s10;s5;s6;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8648.inp" -scrdir="/scratch/" chk=000256682.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 000256682 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R27 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 12 12 14 14 15 15 16 9 13 4 7 17 8 18 9 13 20 10 13 21 9 10 11 12 19 14 22 15 23 16 24 16 25 26 1.2139 1.2134 1.4347 1.4474 1.0413 1.4427 1.0323 1.4306 1.4166 1.0313 1.4012 1.425 1.0235 1.4765 1.3638 1.4113 1.4063 1.1003 1.3947 1.0868 1.3959 1.0896 1.3991 1.0899 1.3982 1.09 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 8 9 9 13 10 10 13 3 3 9 4 4 11 1 1 5 6 6 7 8 8 14 8 8 15 2 2 5 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 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 15 15 15 16 16 16 7 17 17 8 18 18 13 20 20 13 21 21 9 10 10 11 12 12 5 7 7 7 19 19 14 22 22 15 23 23 5 6 6 16 24 24 16 25 25 15 26 26 109.9243 111.5344 109.6342 113.6653 112.8753 112.7176 124.7806 118.1945 117.0189 122.6083 120.1162 117.2755 117.123 121.1407 121.5459 116.8407 122.6714 120.2331 118.6632 126.5168 114.8192 120.6256 116.9902 122.3799 119.3696 120.7752 119.8508 119.397 120.3098 120.279 123.2071 121.1916 115.6008 120.6261 119.5394 119.8342 120.6845 119.4949 119.8202 119.6826 120.1269 120.1898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 17 17 4 4 17 17 3 3 18 18 13 13 20 20 9 9 20 20 13 13 21 21 10 10 21 21 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 18 8 18 9 10 9 10 11 12 11 12 1 7 1 7 2 6 2 6 7 19 7 19 2 5 2 5 1 5 1 5 6 19 6 19 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 116.9052 -113.1134 -121.2742 8.7073 129.0047 -55.9347 6.0588 -178.8806 163.9016 -21.8931 33.8413 -151.9534 -178.2798 1.4035 0.7998 -179.517 179.3734 -0.3751 0.284 -179.4644 0.6536 179.9165 -179.3018 -0.0388 179.5249 -0.7212 -0.5186 179.2354 -6.7648 173.5811 178.196 -1.4582 -174.3334 6.4443 0.5075 -178.7148 173.3569 -5.8807 -0.9978 179.7646 -173.268 8.1046 0.7469 -177.8805 0.5579 -179.6238 179.8026 -0.379 -0.0527 -179.8244 178.5752 -1.1966 0.1288 179.8284 -179.689 0.0106 -0.3859 179.9147 179.3851 -0.3144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 35346 LenC2= 6040 LenP2D= 20377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.16D-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 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00286 0.00854 0.01028 0.01086 0.01292 0.01375 0.01438 0.01537 0.01690 0.01862 0.02040 0.02047 0.02082 0.02101 0.02108 0.02128 0.02132 0.02159 0.02259 0.02373 0.04312 0.04419 0.15484 0.15800 0.15931 0.15981 0.16000 0.16002 0.16004 0.16015 0.16046 0.16344 0.21928 0.22000 0.22200 0.22522 0.23147 0.23545 0.24221 0.24373 0.24989 0.25454 0.25581 0.26099 0.33637 0.33898 0.34821 0.34837 0.34917 0.35177 0.35266 0.38291 0.39161 0.39966 0.40782 0.41008 0.41355 0.41773 0.42137 0.42626 0.42964 0.43811 0.43983 0.45449 0.45582 0.46357 0.47293 0.49546 0.51538 0.80459 1.01880 RFO step: Lambda=-4.46747548D-08. 1 2 3 0.00297930 0.00000552 0.00000000 0.00000287 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.40114 2.38461 2.62104 2.64375 1.93930 2.67843 1.93187 2.66564 2.67128 1.93669 2.65205 2.64309 1.92892 2.78773 2.60508 2.68825 2.68391 2.06118 2.66378 2.07445 2.66767 2.06806 2.67504 2.07117 2.67219 2.07123 2.06872 2.12006 2.10996 2.03821 2.13760 2.03419 2.07340 2.22975 2.03773 2.01566 2.17489 2.09838 2.00991 1.99541 2.19717 2.09060 2.07501 2.12052 2.08757 2.13089 2.15305 1.99923 2.10310 2.04792 2.13214 2.09428 2.09252 2.09639 2.08831 2.09142 2.10345 2.15142 2.16314 1.96862 2.10626 2.08216 2.09476 2.11215 2.07882 2.09221 2.07780 2.10216 2.10321 1.61653 -1.82161 -1.33418 1.51087 -3.07688 0.06938 -0.11869 3.02758 3.00696 -0.14930 0.16826 -2.98800 3.12168 -0.01467 -0.00968 3.13715 -3.13744 0.00135 -0.00597 3.13282 0.00020 -3.13342 3.13688 0.00326 -3.13769 0.00673 0.00859 -3.13018 0.03058 -3.11633 -3.11537 0.02090 3.12183 -0.02813 -0.01486 3.11837 3.12516 -0.01789 -0.00205 3.13809 -3.12481 0.01846 0.00201 -3.13791 0.00028 3.13884 -3.13985 -0.00129 -0.00022 -3.14053 3.13969 -0.00062 0.00150 3.13950 -3.13704 0.00096 -0.00153 -3.13953 3.13877 0.00076 -0.00005 0.00006 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00005 0.00004 0.00006 0.00015 0.00004 0.00004 0.00004 -0.00002 0.00005 0.00009 0.00000 0.00001 -0.00006 0.00005 -0.00008 -0.00001 -0.00003 0.00000 0.00006 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00013 0.00001 -0.00023 -0.00022 -0.00020 -0.00045 -0.00005 0.00000 0.00004 0.00005 0.00005 -0.00011 -0.00012 0.00008 0.00004 -0.00005 0.00006 -0.00001 0.00001 -0.00006 0.00005 -0.00005 -0.00002 0.00007 0.00001 -0.00001 0.00000 0.00002 0.00011 -0.00012 0.00009 -0.00006 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00170 -0.00172 0.00396 0.00053 0.00139 0.00161 -0.00075 -0.00053 -0.00205 -0.00206 0.00140 0.00139 -0.00006 -0.00024 0.00016 -0.00002 0.00023 0.00025 0.00001 0.00003 -0.00028 0.00012 -0.00031 0.00010 0.00005 0.00002 0.00007 0.00004 -0.00001 0.00017 -0.00022 -0.00004 0.00005 -0.00038 0.00028 -0.00014 0.00005 0.00023 0.00006 0.00024 -0.00009 -0.00031 -0.00010 -0.00032 0.00004 0.00007 -0.00014 -0.00010 0.00005 0.00002 0.00027 0.00025 -0.00009 -0.00020 -0.00013 -0.00024 0.00005 0.00016 0.00007 0.00018 -0.00004 0.00001 0.00032 0.00006 0.00005 0.00010 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00019 0.00002 -0.00012 -0.00025 -0.00041 -0.00035 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00011 -0.00008 -0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00006 -0.00003 0.00006 0.00006 -0.00012 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00109 -0.00277 0.00293 -0.00093 0.00086 0.00097 -0.00089 -0.00078 -0.00170 -0.00204 0.00226 0.00192 -0.00016 0.00003 -0.00019 0.00000 -0.00017 -0.00009 -0.00014 -0.00006 0.00021 -0.00021 0.00033 -0.00009 0.00005 -0.00003 -0.00007 -0.00014 0.00046 0.00027 0.00035 0.00016 -0.00039 0.00005 -0.00027 0.00017 -0.00045 -0.00054 -0.00012 -0.00021 0.00046 0.00052 0.00012 0.00018 0.00004 -0.00002 0.00013 0.00007 -0.00005 -0.00005 -0.00011 -0.00011 0.00003 0.00010 0.00009 0.00016 -0.00003 -0.00010 -0.00003 -0.00010 -0.00004 -0.00012 0.00037 0.00010 0.00011 0.00025 0.00008 0.00004 0.00004 0.00000 0.00001 0.00008 0.00000 0.00001 -0.00005 0.00000 -0.00008 0.00000 -0.00003 0.00000 0.00006 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00032 0.00002 -0.00035 -0.00048 -0.00062 -0.00080 0.00000 -0.00002 0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00008 0.00004 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00016 -0.00014 0.00006 -0.00001 -0.00005 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00280 -0.00450 0.00689 -0.00040 0.00225 0.00259 -0.00164 -0.00131 -0.00375 -0.00410 0.00366 0.00332 -0.00022 -0.00021 -0.00003 -0.00003 0.00006 0.00016 -0.00013 -0.00003 -0.00007 -0.00009 0.00003 0.00001 0.00010 0.00000 0.00000 -0.00010 0.00044 0.00043 0.00013 0.00012 -0.00035 -0.00033 0.00001 0.00003 -0.00040 -0.00031 -0.00006 0.00003 0.00037 0.00021 0.00002 -0.00014 0.00008 0.00006 -0.00001 -0.00003 0.00000 -0.00002 0.00016 0.00014 -0.00006 -0.00010 -0.00004 -0.00008 0.00002 0.00006 0.00005 0.00008 2.40110 2.38449 2.62140 2.64385 1.93941 2.67868 1.93195 2.66568 2.67132 1.93669 2.65205 2.64317 1.92892 2.78774 2.60503 2.68826 2.68383 2.06118 2.66374 2.07444 2.66773 2.06807 2.67508 2.07116 2.67216 2.07123 2.06872 2.11975 2.10999 2.03786 2.13711 2.03358 2.07260 2.22975 2.03770 2.01569 2.17491 2.09841 2.00985 1.99540 2.19716 2.09061 2.07493 2.12056 2.08760 2.13087 2.15306 1.99924 2.10310 2.04796 2.13209 2.09428 2.09250 2.09640 2.08829 2.09158 2.10331 2.15148 2.16313 1.96857 2.10623 2.08221 2.09474 2.11214 2.07880 2.09224 2.07782 2.10214 2.10322 1.61933 -1.82610 -1.32729 1.51047 -3.07463 0.07197 -0.12033 3.02627 3.00321 -0.15340 0.17193 -2.98468 3.12146 -0.01488 -0.00972 3.13713 -3.13738 0.00151 -0.00609 3.13279 0.00013 -3.13351 3.13691 0.00327 -3.13759 0.00672 0.00859 -3.13028 0.03102 -3.11590 -3.11525 0.02102 3.12149 -0.02845 -0.01485 3.11840 3.12476 -0.01820 -0.00210 3.13812 -3.12444 0.01867 0.00203 -3.13805 0.00036 3.13890 -3.13986 -0.00132 -0.00022 -3.14055 3.13985 -0.00048 0.00144 3.13940 -3.13708 0.00089 -0.00151 -3.13947 3.13881 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.009881 0.002979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106783e-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 R27 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 12 12 14 14 15 15 16 9 13 4 7 17 8 18 9 13 20 10 13 21 9 10 11 12 19 14 22 15 23 16 24 16 25 26 1.2706 1.2619 1.387 1.399 1.0262 1.4174 1.0223 1.4106 1.4136 1.0249 1.4034 1.3987 1.0207 1.4752 1.3785 1.4226 1.4203 1.0907 1.4096 1.0977 1.4117 1.0944 1.4156 1.096 1.4141 1.0961 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 7 3 3 8 9 9 13 10 10 13 3 3 9 4 4 11 1 1 5 6 6 7 8 8 14 8 8 15 2 2 5 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 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 15 15 15 16 16 16 7 17 17 8 18 18 13 20 20 13 21 21 9 10 10 11 12 12 5 7 7 7 19 19 14 22 22 15 23 23 5 6 6 16 24 24 16 25 25 15 26 26 121.4708 120.892 116.7808 122.4753 116.5508 118.7971 127.7553 116.7533 115.4891 124.6118 120.2285 115.1592 114.3284 125.8884 119.7827 118.8893 121.4966 119.6088 122.091 123.3608 114.5475 120.4987 117.3373 122.1624 119.9932 119.8925 120.1142 119.6514 119.8297 120.5189 123.2671 123.9391 112.7936 120.6797 119.2992 120.0209 121.0175 119.1079 119.8746 119.0492 120.4452 120.5053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 17 17 4 4 17 17 3 3 18 18 13 13 20 20 9 9 20 20 13 13 21 21 10 10 21 21 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 18 8 18 9 10 9 10 11 12 11 12 1 7 1 7 2 6 2 6 7 19 7 19 2 5 2 5 1 5 1 5 6 19 6 19 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 92.6203 -104.3703 -76.4429 86.5664 -176.2923 3.9752 -6.8003 173.4673 172.2861 -8.5545 9.6409 -171.1998 178.8592 -0.8406 -0.5547 179.7455 -179.7621 0.0774 -0.3419 179.4976 0.0114 -179.5319 179.7301 0.1868 -179.7764 0.3854 0.4921 -179.3461 1.752 -178.5525 -178.4978 1.1977 178.8678 -1.6115 -0.8513 178.6694 179.0584 -1.0251 -0.1172 179.7993 -179.0383 1.0577 0.1151 -179.7889 0.0163 179.8424 -179.9001 -0.0739 -0.0126 -179.9389 179.8908 -0.0356 0.0858 179.8801 -179.7391 0.0552 -0.0878 -179.882 179.838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,11,12,10,8,7,9,13,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s4;s1s5s7;s6s7;s8;s8;s2s5s6;s11;s12;s14s15;s3;s4;s10;s5;s6;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592331 0.000000 2.878800 5.519976 0.000000 3.966086 6.226695 1.434672 0.000000 2.277292 2.315557 3.763069 4.703962 0.000000 4.062269 2.300849 3.734790 4.241906 2.404609 0.000000 2.405531 4.076934 1.447424 2.359794 2.449482 2.402160 0.000000 5.235972 7.117376 2.408573 1.442688 5.827664 4.933087 3.392664 0.000000 1.213878 3.631908 2.494738 3.547770 1.430603 2.850589 1.476499 4.745614 0.000000 3.612588 3.578936 2.448789 2.897589 2.794005 1.401239 1.363779 3.561542 2.479298 0.000000 6.381327 8.244318 3.680326 2.431365 7.024698 6.051400 4.644060 1.411253 5.952327 4.742085 0.000000 5.646205 7.108413 2.820805 2.499885 6.009314 4.886803 3.647194 1.406292 5.046009 3.587380 2.442928 0.000000 3.594935 1.213352 4.307462 5.046055 1.416630 1.425031 2.864080 5.970556 2.523013 2.479177 7.129838 6.010614 0.000000 7.632627 9.202409 4.825313 3.713061 8.156582 6.934294 5.759869 2.422305 7.142136 5.673510 1.394721 2.803459 8.130256 0.000000 7.036431 8.214066 4.213434 3.758395 7.311424 5.959140 5.000843 2.419328 6.415457 4.763655 2.802098 1.395853 7.182026 2.418718 0.000000 7.922415 9.195220 5.046132 4.236557 8.288562 6.900658 5.914576 2.799772 7.347040 5.689400 2.427151 2.428058 8.159794 1.399139 1.398240 0.000000 2.404222 5.947824 1.041257 2.058926 3.910982 4.448716 2.047460 3.123074 2.495724 3.297908 4.249725 3.639592 4.750532 5.452050 4.995423 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3.118041 3.431528 1.089570 5.375782 3.892794 2.160846 3.415040 3.323181 3.674808 2.615253 6.294956 4.758528 4.335550 0.000000 8.531252 10.111548 5.787912 4.579989 9.090159 7.859018 6.720622 3.410382 8.075420 6.630531 2.152237 3.893383 9.057028 1.089929 3.406373 2.159362 6.355299 4.660916 5.786120 10.045192 8.036937 2.473050 4.982687 0.000000 7.563628 8.463819 4.863172 4.645453 7.705453 6.277752 5.534779 3.406588 6.904976 5.203572 3.892020 2.152795 7.497294 3.406431 1.089953 2.158425 5.646736 5.431926 4.351517 8.676851 6.370770 4.978804 2.481950 4.306251 0.000000 8.983972 10.095399 6.109107 5.322857 9.295247 7.801844 6.950841 3.886733 8.391165 6.650290 3.410437 3.411724 9.099562 2.160028 2.159886 1.086962 6.826914 5.803798 5.681573 10.294035 7.847158 4.303518 4.310865 2.486940 2.486860 0.000000 1.2814288 0.2465784 0.2216294 -14.04850 -10.05460 -10.02983 -9.97320 -9.95813 -9.94712 -9.90573 -9.90482 -9.90429 -9.90014 -9.89692 -1.01421 -0.99917 -0.93289 -0.90197 -0.85556 -0.80188 -0.76321 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76250 -18.75618 -14.07029 -14.05830 -14.05104 -14.04850 -10.05460 -10.02983 -9.97320 -9.95813 -9.94712 -9.90573 -9.90482 -9.90429 -9.90014 -9.89692 -1.01421 -0.99917 -0.93289 -0.90197 -0.85556 -0.80188 -0.76321 -0.70667 -0.68220 -0.65741 -0.63045 -0.60951 -0.56347 -0.55227 -0.53878 -0.52548 -0.49366 -0.48167 -0.47216 -0.44090 -0.43722 -0.43056 -0.42361 -0.39570 -0.39223 -0.38357 -0.38021 -0.37758 -0.37516 -0.34887 -0.33328 -0.31754 -0.30493 -0.28962 -0.25786 -0.25702 -0.25354 -0.23337 -0.23077 -0.19408 -0.18380 -0.08011 -0.03872 -0.03268 -0.02591 0.02426 0.03785 0.05262 0.06680 0.07340 0.09372 0.09906 0.11710 0.12949 0.13394 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.96926 0.84177 1.30430 1.06135 1.05072 0.43997 0.26836 0.29757 1.13243 0.85927 0.97123 0.82822 1.13047 1.16115 1.12647 0.26805 0.36657 0.37059 1.15943 0.83080 0.84254 0.83622 0.92937 0.94118 1.13741 0.14862 0.19458 0.36998 1.15939 0.83084 0.83884 0.81063 0.96077 1.11480 0.94603 0.19332 0.40210 0.15836 1.15922 0.83106 0.83284 0.72692 0.98917 1.03950 1.07767 0.19004 0.24154 0.31969 1.15914 0.83119 0.82749 0.71981 0.96113 1.06104 1.09871 0.05962 0.29932 0.36342 1.17427 0.81416 0.75786 0.32885 0.84152 0.88376 0.88692 -0.09364 0.02385 0.11498 1.17445 0.81403 0.77255 0.31921 0.83375 0.82042 0.90868 -0.06556 0.11726 -0.08858 1.17446 0.81401 0.79179 0.20287 0.88641 0.82929 0.80983 0.12802 0.12206 0.12819 1.17434 0.81421 0.75955 0.46962 0.87421 0.88849 0.83593 0.08010 0.13355 0.17156 1.17430 0.81413 0.74699 0.52998 0.90049 0.82042 0.92709 0.10873 0.22359 0.19409 1.17431 0.81413 0.74979 0.51246 0.92850 0.82549 0.89396 0.13099 0.23276 0.07674 1.17441 0.81444 0.79177 0.12598 0.86530 0.83547 0.82304 0.10599 0.15572 0.15238 1.17440 0.81414 0.75776 0.50210 0.90971 0.79014 0.91740 0.11501 0.22201 0.00071 1.17440 0.81411 0.75623 0.51407 0.89745 0.78652 0.93318 -0.01357 0.19693 0.16253 1.17436 0.81419 0.75250 0.51015 0.91354 0.80765 0.91056 0.13731 0.20787 0.03622 0.48942 0.20729 0.49902 0.21971 0.50513 0.20900 0.47777 0.16090 0.48563 0.16798 0.51943 0.25007 0.51370 0.21073 0.51917 0.25241 0.51905 0.25231 0.51960 0.24824 2.8592 -1.2081 0.1923 3.1099 -105.1525 -96.8194 -85.4576 -4.2589 0.4004 -0.7710 -9.3427 -1.0095 10.3522 -4.2589 0.4004 -0.7710 89.3480 -0.6152 -9.5724 4.8342 21.4707 23.6327 27.2454 -3.3189 -14.7914 9.9313 -5270.5980 -535.0241 -587.5896 -298.6047 -185.5178 118.6458 -125.9165 62.9554 -135.3687 -1032.2584 -942.8861 -197.0565 -125.2780 55.3556 51.2326 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 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,11,12,10,8,7,9,13,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s4;s1s5s7;s6s7;s8;s8;s2s5s6;s11;s12;s14s15;s3;s4;s10;s5;s6;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701809 0.000000 2.758784 5.554975 0.000000 4.142650 6.451563 1.386993 0.000000 2.347062 2.355314 3.674035 4.854119 0.000000 4.094421 2.349336 3.736433 4.333919 2.342303 0.000000 2.419145 4.159611 1.399013 2.430439 2.427969 2.415304 0.000000 5.000177 7.156240 2.458408 1.417365 5.679731 5.010516 3.356961 0.000000 1.270629 3.678065 2.415350 3.719878 1.410596 2.824509 1.475203 4.603953 0.000000 3.642592 3.641485 2.473615 2.933059 2.747463 1.403403 1.378550 3.672147 2.469189 0.000000 6.374458 8.340338 3.731989 2.445573 7.010813 6.090160 4.647872 1.422563 5.967249 4.767465 0.000000 4.858965 6.982415 2.909815 2.475779 5.514746 5.060685 3.536618 1.420264 4.524281 3.906069 2.457094 0.000000 3.677358 1.261883 4.293494 5.208590 1.413579 1.398662 2.897733 5.952163 2.535703 2.481066 7.165508 5.838267 0.000000 7.391559 9.228096 4.907413 3.737297 7.995668 7.025864 5.743589 2.452658 7.004383 5.793565 1.409610 2.828977 8.102830 0.000000 6.143065 8.031676 4.319292 3.755702 6.732905 6.161643 4.894599 2.448213 5.833859 5.113174 2.821521 1.411671 6.966021 2.438710 0.000000 7.305760 9.100941 5.156513 4.260050 7.887478 7.068293 5.858377 2.843061 6.960812 5.951404 2.455016 2.459605 8.026814 1.415572 1.414060 0.000000 2.342224 6.036266 1.026233 2.106772 3.906779 4.488381 2.074656 2.977716 2.509429 3.353535 4.240856 3.229518 4.799308 5.339202 4.582841 5.492283 0.000000 4.718503 6.987407 2.058264 1.022302 5.445879 4.849231 3.070648 2.109502 4.332011 3.475846 2.626525 3.383144 5.763598 4.028776 4.553712 4.824654 2.671377 0.000000 4.570718 4.485299 2.787357 2.696641 3.836069 2.136619 2.165851 3.262373 3.478805 1.090729 4.111737 3.714829 3.431877 5.116625 4.805108 5.422085 3.788915 3.125974 0.000000 2.552098 2.550132 4.489164 5.748486 1.024854 3.263000 3.356836 6.569232 2.083658 3.772290 7.931220 6.320047 2.072536 8.896284 7.507106 8.722285 4.546766 6.334707 4.860587 0.000000 5.114643 2.540130 4.574164 4.964559 3.259660 1.020742 3.336500 5.531433 3.845051 2.110414 6.462356 5.611889 2.052333 7.321963 6.589036 7.388595 5.400646 5.417496 2.419754 4.094330 0.000000 6.788151 8.710356 4.049838 2.670197 7.414049 6.409584 5.000743 2.187529 6.367373 5.072053 1.097749 3.452107 7.535085 2.178254 3.919268 3.448569 4.595715 2.413339 4.338832 8.353685 6.742115 0.000000 3.986486 6.243335 2.590951 2.717587 4.662851 4.552616 2.979439 2.181991 3.701211 3.531874 3.448889 1.094372 5.116204 3.923346 2.181634 3.451269 2.778325 3.725532 3.648504 5.391977 5.219799 4.356605 0.000000 8.420908 10.175921 5.864528 4.611602 9.010470 7.927747 6.722465 3.441941 8.025181 6.703422 2.168031 3.924968 9.064707 1.096016 3.435145 2.181184 6.305996 4.725829 5.937718 9.929823 8.153009 2.496744 5.019331 0.000000 6.389425 8.170945 4.973764 4.639318 6.932874 6.522921 5.395507 3.437098 6.135515 5.632132 3.917556 2.167830 7.187218 3.434440 1.096050 2.178278 5.139251 5.511218 5.454676 7.616912 6.950345 5.015303 2.500641 4.345130 0.000000 8.282485 9.965763 6.229647 5.354743 8.834818 7.990552 6.892500 3.937778 7.953236 6.941237 3.447056 3.451128 8.939285 2.184654 2.183932 1.094719 6.532183 5.902472 6.398422 9.646814 8.255432 4.352593 4.355474 2.518640 2.515716 0.000000 1.1837648 0.2473060 0.2342017 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= 177 177 177 177 177 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= 35346 LenC2= 6068 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.11D-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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.228561646779 -754.980973891772 0.247587755007 -755.457799521373 -0.476825629601 -755.530868725163 -0.073069203791 -755.544689768571 -0.013821043407 -755.555842404011 -0.011152635441 -755.556739063025 -0.000896659014 -755.556782330883 -0.000043267858 -755.556794629038 -0.000012298154 -755.556731102926 0.000063526111 -755.556730491045 0.000000611881 -755.556731450420 -0.000000959375 -755.556731447709 0.000000002711 -755.556731503904 -0.000000056196 -755.556731507169 -0.000000003264 -755.556731507226 -0.000000000058 -755.556731507218 0.000000000008 -755.556731507 17 7.525783211949e+02 -3.797758771546e+03 1.272532523241e+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. 1.12491392e+00 -4.75299030e-01 7.56438877e-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 26 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003424314 0.061812283 0.051682681 -0.059376669 -0.028109905 -0.022461399 -0.028959451 -0.006225272 0.013484889 0.028149597 0.010036795 -0.006177670 0.016659175 -0.011285979 -0.009327722 0.004059899 0.011365627 0.011687495 0.005112170 0.021507807 0.000198693 -0.011239699 -0.005454809 0.017172126 -0.007310128 -0.052525582 -0.045962028 -0.003034510 -0.012895529 -0.009911086 -0.000674605 -0.000182680 0.000374751 -0.010147162 0.003982624 -0.001974890 0.045261905 0.017593658 0.013944393 0.008454431 -0.003856444 0.006066746 0.002626329 0.002103965 -0.008602255 0.009454372 -0.002358176 -0.007234492 0.000598149 -0.000824928 -0.007180518 -0.002376939 -0.005390056 -0.000683325 -0.004657997 0.002987771 0.001927280 0.005681717 -0.002622691 -0.001775651 -0.004460816 0.002117821 0.002211548 -0.001736823 -0.001672204 0.006582051 -0.003484971 0.001604635 0.000774783 0.003284373 -0.001666021 0.002010820 0.000026576 0.001252447 -0.003908351 0.004666767 -0.001295155 -0.002918869 0.061812283 0.017388187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.581681065658 -755.581706564195 -0.000025498537 -755.581706414143 0.000000150053 -755.581706672435 -0.000000258293 -755.581706708365 -0.000000035930 -755.581706716688 -0.000000008323 -755.581706717030 -0.000000000342 -755.581706717098 -0.000000000069 -755.581706717116 -0.000000000018 -755.581706717 9 7.520558169368e+02 -3.793459204599e+03 1.270588363562e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759915 -18.751001 -14.071591 -14.063388 -14.059444 -14.058130 -10.051502 -10.030526 -9.971619 -9.969012 -9.957988 -9.911444 -9.910304 -9.909881 -9.906267 -9.901652 -0.991901 -0.967428 -0.941612 -0.899716 -0.858169 -0.807442 -0.764598 -0.711910 -0.679726 -0.665743 -0.632422 -0.618670 -0.569277 -0.562034 -0.552179 -0.527638 -0.493182 -0.490766 -0.473101 -0.463126 -0.440936 -0.434701 -0.421039 -0.397578 -0.394891 -0.379020 -0.373785 -0.370229 -0.367063 -0.345770 -0.336536 -0.321816 -0.306837 -0.279417 -0.277163 -0.252906 -0.246100 -0.229961 -0.228006 -0.189144 -0.183658 -0.080352 -0.041996 -0.034597 -0.027256 0.027966 0.047003 0.060927 0.066734 0.075018 0.091186 0.098951 0.103409 0.119734 0.130478 0.138918 0.139842 0.144269 0.149092 0.153957 0.165969 0.187691 0.201594 0.211232 0.216378 0.226203 0.234912 0.240944 0.262480 0.265032 0.280513 0.284553 0.294635 0.297624 0.305278 0.311743 0.324022 0.325907 0.328184 0.334649 0.345542 0.355643 0.364388 0.373443 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75991 -18.75100 -14.07159 -14.06339 -14.05944 -14.05813 -10.05150 -10.03053 -9.97162 -9.96901 -9.95799 -9.91144 -9.91030 -9.90988 -9.90627 -9.90165 -0.99190 -0.96743 -0.94161 -0.89972 -0.85817 -0.80744 -0.76460 -0.71191 -0.67973 -0.66574 -0.63242 -0.61867 -0.56928 -0.56203 -0.55218 -0.52764 -0.49318 -0.49077 -0.47310 -0.46313 -0.44094 -0.43470 -0.42104 -0.39758 -0.39489 -0.37902 -0.37378 -0.37023 -0.36706 -0.34577 -0.33654 -0.32182 -0.30684 -0.27942 -0.27716 -0.25291 -0.24610 -0.22996 -0.22801 -0.18914 -0.18366 -0.08035 -0.04200 -0.03460 -0.02726 0.02797 0.04700 0.06093 0.06673 0.07502 0.09119 0.09895 0.10341 0.11973 0.13048 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85917 0.97302 0.86645 1.25968 1.03672 1.07542 0.44815 0.23310 0.38469 1.13253 0.85919 0.97415 0.85254 1.06183 1.25448 1.06307 0.27959 0.42179 0.35858 1.15900 0.83134 0.80625 0.74153 0.93037 0.98058 1.20948 0.16099 0.17535 0.40759 1.15904 0.83131 0.80723 0.75036 0.94055 1.15004 1.01888 0.18194 0.37503 0.22999 1.15920 0.83108 0.83293 0.71977 1.01974 0.99066 1.10776 0.20700 0.14291 0.37168 1.15912 0.83122 0.82879 0.70494 0.99965 1.01065 1.12178 0.11264 0.20657 0.37393 1.17428 0.81424 0.76205 0.29548 0.84808 0.91580 0.84769 -0.01267 -0.08523 0.14099 1.17445 0.81409 0.77155 0.30717 0.84486 0.83930 0.87362 -0.08173 0.07977 -0.08455 1.17448 0.81409 0.78958 0.21704 0.85222 0.87459 0.77977 0.14327 0.08219 0.15598 1.17426 0.81433 0.74951 0.46140 0.84531 0.94145 0.83288 0.09198 0.13483 0.19805 1.17432 0.81418 0.74494 0.53795 0.88899 0.83797 0.90712 0.09539 0.22593 0.20053 1.17432 0.81417 0.74769 0.52268 0.92279 0.83634 0.87452 0.15870 0.23209 0.08571 1.17443 0.81449 0.79013 0.12939 0.85686 0.83623 0.81749 0.09320 0.19987 0.13641 1.17443 0.81417 0.75766 0.51315 0.90680 0.80616 0.88590 0.11629 0.20023 0.01634 1.17443 0.81414 0.75714 0.52171 0.89044 0.80398 0.90329 -0.01408 0.19333 0.15928 1.17439 0.81422 0.75148 0.52366 0.90648 0.81646 0.89062 0.12570 0.17414 0.09123 0.48125 0.18342 0.49510 0.20270 0.50834 0.20970 0.48158 0.15451 0.48781 0.16473 0.51493 0.26636 0.51388 0.23256 0.51618 0.26024 0.51595 0.25959 0.51562 0.25554 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 O O N N N N C C C C C C C C C C H H H H H H H H H H -0.268923 -0.257746 -0.402475 -0.444368 -0.382739 -0.349284 0.299275 0.461471 0.116786 -0.243997 -0.427315 -0.369012 0.151493 -0.191128 -0.203672 -0.268370 0.335330 0.302201 0.281959 0.363911 0.347451 0.218708 0.253556 0.223588 0.224466 0.228835 0.00000 1.31197339e+00 -1.02731387e+00 6.46739303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3347 -2.6112 1.6438 4.5432 -107.7197 -93.6086 -88.6563 -2.7940 -3.2576 -6.3992 -11.0582 3.0529 8.0053 -2.7940 -3.2576 -6.3992 105.7952 -34.4689 14.6824 -4.4621 16.8643 29.1469 28.1588 3.8726 -7.6452 4.9234 -5213.8776 -667.4148 -553.2213 -287.6728 -322.5717 148.6419 -53.4087 -79.0285 -78.3203 -953.3898 -947.5629 -203.1946 -126.7039 18.2429 8.7629 0 -755.5817067 6.443E-9 2.578E-5 -8.2214908,2.2697639,5.9517269,-2.0773049,-2.4219304,-4.7576806 C01 [X(C10H10N4O2)] 1.3119734 -1.0273139 0.6467393 @ -0.000005581 -0.000045380 -0.000024756 -0.000059781 -0.000000054 -0.000013606 -0.000031827 0.000017216 0.000019276 -0.000019450 -0.000090897 -0.000058738 0.000034651 -0.000014967 0.000012736 -0.000024333 0.000025914 0.000005765 0.000043955 0.000028040 0.000035396 0.000058880 0.000000970 0.000034658 -0.000018004 0.000054468 0.000038014 -0.000020370 -0.000017517 -0.000053718 -0.000032636 0.000005227 -0.000015697 -0.000011532 0.000003356 -0.000027171 0.000082127 -0.000011483 0.000008904 0.000008802 -0.000008024 -0.000015385 -0.000008663 0.000000612 0.000003686 -0.000003253 0.000004333 0.000016731 0.000001464 -0.000005152 -0.000002734 -0.000000319 0.000025731 0.000009035 0.000003732 0.000005740 0.000013636 -0.000008473 0.000008916 0.000002785 0.000006616 -0.000004801 0.000006364 0.000005164 0.000009318 0.000004077 0.000004424 0.000012075 0.000009353 -0.000001952 0.000002888 -0.000005165 -0.000001438 0.000000169 0.000001314 -0.000002205 -0.000006698 -0.000004761 208.1325999999999 AuxInfo=1/0/N:16,14,15,11,12,10,8,7,9,13,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s4;s1s5s7;s6s7;s8;s8;s2s5s6;s11;s12;s14s15;s3;s4;s10;s5;s6;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000256682 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,10,8,7,9,13,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s4;s1s5s7;s6s7;s8;s8;s2s5s6;s11;s12;s14s15;s3;s4;s10;s5;s6;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9394.inp" -scrdir="/scratch/" chk=000256682-Freq.chk nprocshared=4 mem=3GB #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 000256682 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000132 0.000035 0.094814 0.033931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.447249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.2333184271 180 424 180 57 57 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 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,11,12,10,8,7,9,13,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s4;s1s5s7;s6s7;s8;s8;s2s5s6;s11;s12;s14s15;s3;s4;s10;s5;s6;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701810 0.000000 2.758784 5.554975 0.000000 4.142651 6.451564 1.386994 0.000000 2.347062 2.355314 3.674035 4.854120 0.000000 4.094420 2.349336 3.736432 4.333919 2.342303 0.000000 2.419145 4.159612 1.399013 2.430439 2.427969 2.415303 0.000000 5.000177 7.156240 2.458409 1.417365 5.679730 5.010515 3.356961 0.000000 1.270629 3.678066 2.415350 3.719879 1.410596 2.824509 1.475204 4.603952 0.000000 3.642592 3.641485 2.473615 2.933059 2.747463 1.403403 1.378550 3.672147 2.469188 0.000000 6.374458 8.340338 3.731989 2.445573 7.010812 6.090159 4.647872 1.422563 5.967248 4.767464 0.000000 4.858965 6.982415 2.909816 2.475780 5.514746 5.060685 3.536618 1.420264 4.524280 3.906069 2.457094 0.000000 3.677357 1.261883 4.293494 5.208590 1.413579 1.398662 2.897734 5.952163 2.535703 2.481066 7.165508 5.838267 0.000000 7.391559 9.228096 4.907414 3.737296 7.995668 7.025864 5.743589 2.452658 7.004383 5.793565 1.409609 2.828977 8.102830 0.000000 6.143065 8.031677 4.319293 3.755702 6.732905 6.161643 4.894599 2.448213 5.833859 5.113174 2.821521 1.411671 6.966021 2.438710 0.000000 7.305760 9.100941 5.156514 4.260050 7.887477 7.068293 5.858376 2.843061 6.960812 5.951403 2.455016 2.459604 8.026814 1.415573 1.414060 0.000000 2.342224 6.036266 1.026232 2.106772 3.906778 4.488380 2.074655 2.977715 2.509428 3.353535 4.240855 3.229518 4.799307 5.339201 4.582841 5.492282 0.000000 4.718502 6.987407 2.058264 1.022301 5.445879 4.849231 3.070647 2.109502 4.332010 3.475845 2.626525 3.383145 5.763598 4.028776 4.553713 4.824654 2.671377 0.000000 4.570718 4.485299 2.787358 2.696641 3.836069 2.136619 2.165851 3.262373 3.478805 1.090729 4.111737 3.714830 3.431877 5.116625 4.805108 5.422085 3.788915 3.125974 0.000000 2.552098 2.550133 4.489164 5.748486 1.024854 3.263000 3.356837 6.569232 2.083658 3.772290 7.931220 6.320047 2.072536 8.896284 7.507107 8.722285 4.546765 6.334707 4.860587 0.000000 5.114643 2.540131 4.574163 4.964559 3.259660 1.020742 3.336500 5.531433 3.845051 2.110414 6.462355 5.611888 2.052334 7.321962 6.589036 7.388595 5.400645 5.417496 2.419753 4.094330 0.000000 6.788151 8.710356 4.049839 2.670196 7.414048 6.409583 5.000742 2.187529 6.367373 5.072053 1.097749 3.452107 7.535085 2.178254 3.919268 3.448569 4.595715 2.413339 4.338832 8.353684 6.742114 0.000000 3.986487 6.243335 2.590952 2.717588 4.662851 4.552616 2.979439 2.181991 3.701210 3.531874 3.448889 1.094372 5.116203 3.923346 2.181634 3.451269 2.778325 3.725532 3.648504 5.391977 5.219799 4.356604 0.000000 8.420908 10.175921 5.864529 4.611602 9.010469 7.927747 6.722464 3.441941 8.025180 6.703421 2.168031 3.924967 9.064708 1.096015 3.435144 2.181184 6.305996 4.725829 5.937718 9.929823 8.153009 2.496744 5.019331 0.000000 6.389425 8.170946 4.973765 4.639318 6.932874 6.522920 5.395508 3.437098 6.135515 5.632132 3.917556 2.167830 7.187218 3.434440 1.096050 2.178277 5.139251 5.511218 5.454676 7.616912 6.950345 5.015302 2.500641 4.345130 0.000000 8.282485 9.965763 6.229647 5.354743 8.834818 7.990552 6.892500 3.937779 7.953235 6.941237 3.447057 3.451128 8.939286 2.184655 2.183932 1.094719 6.532183 5.902472 6.398422 9.646814 8.255432 4.352594 4.355474 2.518641 2.515715 0.000000 C10H10N4O2 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 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,11,12,10,8,7,9,13,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:26O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s4;s1s5s7;s6s7;s8;s8;s2s5s6;s11;s12;s14s15;s3;s4;s10;s5;s6;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1837648 0.2473060 0.2342017 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= 35346 LenC2= 6068 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.11D-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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.248444082398 -754.894740264949 0.353703817449 -755.377155618135 -0.482415353186 -755.560145635860 -0.182990017724 -755.558760088358 0.001385547501 -755.580592749952 -0.021832661593 -755.581548993816 -0.000956243864 -755.581668863760 -0.000119869944 -755.581701445540 -0.000032581780 -755.581703485301 -0.000002039761 -755.581686388228 0.000017097073 -755.581686209025 0.000000179203 -755.581686584533 -0.000000375508 -755.581686635511 -0.000000050979 -755.581686678538 -0.000000043027 -755.581686682474 -0.000000003936 -755.581686682659 -0.000000000185 -755.581686682666 -0.000000000006 -755.581686682678 -0.000000000013 -755.581686683 19 7.520558839102e+02 -3.793459131204e+03 1.270588242184e+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= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 8.66D-15 1.23D-09 XBig12= 3.92D+02 1.31D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.59D+02 1.83D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 8.92D-01 1.25D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 9.05D-04 4.62D-03. 64 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 2.43D-07 6.63D-05. 9 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.71D-11 6.86D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 3.32D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.310 0.578 121.095 9.033 2.888 113.519 333.795 -8.425 296.373 23.929 19.583 231.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.900S 2018-02-23T20:44:02.000+01:00 -18.75992 -18.75100 -14.07159 -14.06339 -14.05945 -14.05813 -10.05150 -10.03053 -9.97162 -9.96901 -9.95798 -9.91144 -9.91030 -9.90988 -9.90626 -9.90165 -0.99190 -0.96743 -0.94161 -0.89972 -0.85817 -0.80744 -0.76459 -0.71191 -0.67973 -0.66574 -0.63242 -0.61867 -0.56928 -0.56203 -0.55218 -0.52764 -0.49318 -0.49077 -0.47310 -0.46313 -0.44093 -0.43470 -0.42104 -0.39758 -0.39489 -0.37902 -0.37379 -0.37023 -0.36707 -0.34577 -0.33654 -0.32182 -0.30684 -0.27942 -0.27716 -0.25291 -0.24610 -0.22996 -0.22801 -0.18915 -0.18366 -0.08036 -0.04200 -0.03460 -0.02725 0.02797 0.04701 0.06092 0.06673 0.07502 0.09119 0.09895 0.10341 0.11973 0.13047 0.13892 0.13984 0.14427 0.14909 0.15396 0.16596 0.18768 0.20160 0.21123 0.21636 0.22617 0.23486 0.24093 0.26245 0.26502 0.28051 0.28455 0.29463 0.29761 0.30527 0.31171 0.32402 0.32591 0.32818 0.33465 0.34556 0.35564 0.36438 0.37345 0.37655 0.38616 0.39484 0.40172 0.41068 0.42080 0.42526 0.44571 0.45580 0.45630 0.46881 0.47325 0.48764 0.49389 0.50548 0.52786 0.53627 0.55216 0.57858 0.58430 0.60191 0.60971 0.61782 0.62850 0.63940 0.65619 0.69743 0.70421 0.73366 0.74261 0.75638 0.76601 0.77533 0.78579 0.80099 0.81472 0.83199 0.84265 0.85429 0.87219 0.89753 0.91554 0.92113 0.94768 0.95950 0.96981 0.99007 0.99821 1.02047 1.07247 1.10315 1.12731 1.16809 1.17560 1.19591 1.26979 1.30054 1.32023 1.38788 1.43696 1.48156 1.54307 1.63699 1.69847 22.26277 22.28680 22.37591 22.52771 22.54570 22.55401 22.63142 22.64245 22.66979 22.76597 31.41522 31.44889 31.47258 31.53399 41.52857 41.54585 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 O O N N N N C C C C C C C C C C H H H H H H H H H H -0.268885 -0.257751 -0.402507 -0.444449 -0.382726 -0.349266 0.299453 0.461617 0.116695 -0.244159 -0.427331 -0.369051 0.151521 -0.191137 -0.203660 -0.268379 0.335327 0.302203 0.281995 0.363918 0.347436 0.218689 0.253581 0.223589 0.224448 0.228830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C C C C C -0.268885 -0.257751 -0.067179 -0.142247 -0.018809 -0.001830 0.299453 0.461617 0.116695 0.037836 -0.208641 -0.115470 0.151521 0.032452 0.020788 -0.039549 0.00000 -1.36170569e+00 -4.42761183e-01 -1.06993739e+00 1.98309533e+02 5.78278791e-01 1.21094804e+02 9.03299875e+00 2.88820184e+00 1.13519408e+02 -4.3748 0.0004 0.0006 0.0007 3.2932 5.7509 19.2088 26.9813 47.0419 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 19.1656 26.9597 47.0323 101.3970 152.3034 176.1777 223.4971 226.9847 271.7671 344.6420 366.7256 371.9639 396.6745 407.2534 468.6503 495.0682 516.5266 522.2976 560.1016 598.2895 611.9719 618.7292 665.8997 688.7525 695.3213 731.3337 749.7552 757.7901 773.9577 808.1328 815.2151 825.5349 834.5773 887.4667 946.1194 961.3766 979.8723 982.2940 1021.0844 1080.1442 1115.3158 1164.7177 1170.8005 1181.3414 1208.4556 1250.5322 1302.3019 1316.3598 1348.4683 1359.3621 1381.6974 1386.9889 1419.6745 1429.0306 1479.6796 1486.4389 1515.8243 1598.7874 1610.1391 1618.3062 1667.2983 1686.3464 3111.7466 3130.0119 3140.8539 3157.4006 3169.9252 3199.0649 3471.8641 3513.0801 3530.5268 3573.9464 6.7974 6.2325 3.9897 8.0744 5.6949 7.4713 5.7121 5.7529 7.0732 6.8029 2.0013 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