Gaussian 09 GINC-KIMIK2025 CBGUSER 000208897 EM64L-G09RevD.01 12-Nov-2017 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 224.1319999999999 0 1 AuxInfo=1/0/N:14,15,16,12,13,10,8,9,11,17,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:27OOO1NNN2N2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1;s2;;s6;s4;s5s8;s4;s5s10;s8;s9;s10;s12;s13s15;s3s6s11;s12;s13;s14;s14;s14;s15;s16;s1;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13238.inp" -scrdir="/scratch/" chk=000208897.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208897 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 16 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 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 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 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 R28 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 4 25 5 26 17 8 10 9 11 7 17 27 9 12 13 11 14 17 15 18 16 19 20 21 22 16 23 24 1.4068 1.0132 1.4109 1.012 1.2054 1.452 1.4442 1.4571 1.4508 1.2363 1.4588 1.0414 1.4141 1.4017 1.4023 1.3597 1.4851 1.497 1.3968 1.0921 1.3966 1.0939 1.1004 1.1067 1.1053 1.3994 1.0899 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 5 1 1 8 2 2 9 7 6 4 4 9 5 5 8 4 4 11 5 5 10 8 8 15 9 9 16 10 10 10 20 20 21 12 12 16 13 13 15 3 3 6 1 2 4 4 4 5 5 5 6 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 16 16 16 17 17 17 25 26 8 10 10 9 11 11 17 27 9 12 12 8 13 13 11 14 14 10 17 17 15 18 18 16 19 19 20 21 22 21 22 22 16 23 23 15 24 24 6 11 11 109.991 111.0017 112.2021 112.6202 115.8306 110.2635 111.4736 113.0145 122.6325 114.0606 119.4247 120.1395 120.2491 120.5196 119.4283 119.7326 119.5514 116.8162 123.405 123.2592 115.0229 121.4808 119.4223 119.6671 120.905 119.6508 119.175 121.1722 112.2222 111.2152 112.6475 106.9436 107.6609 105.765 120.4522 119.6109 119.9359 120.4867 119.5913 119.9204 120.6195 124.6234 114.3214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 25 25 26 26 1 1 10 10 1 1 8 8 2 2 11 11 2 2 9 9 17 7 7 4 4 12 12 4 4 9 9 5 5 8 8 4 4 14 14 4 4 4 11 11 11 5 5 10 10 8 8 18 18 9 9 19 19 12 12 23 23 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 17 17 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 8 10 9 11 9 12 9 12 11 14 11 14 8 13 8 13 10 17 10 17 27 3 11 5 13 5 13 15 18 15 18 16 19 16 19 5 17 5 17 20 21 22 20 21 22 3 6 3 6 16 23 16 23 15 24 15 24 13 24 13 24 -59.276 73.5582 79.2234 -47.1519 152.6692 -32.2827 21.4378 -163.5142 -154.1903 31.1004 -23.1563 162.1344 -149.3951 37.1126 -23.8891 162.6186 147.7053 -37.8232 22.8538 -162.6747 179.694 99.6002 -87.6335 2.5282 176.0009 -172.5143 0.9584 -175.7514 3.3875 -0.7445 178.3944 173.03 -6.4498 -0.5143 -179.994 0.5215 -173.6031 174.8643 0.7397 -128.283 111.9623 -6.5767 57.2309 -62.5238 178.9372 86.7756 -85.6577 -98.6448 88.9218 0.093 179.7292 -179.035 0.6012 -0.1342 -179.6641 179.3349 -0.1951 0.3496 179.878 -179.2854 0.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6873 LenP2D= 23185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.56D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00478 0.00819 0.01143 0.01230 0.01291 0.01441 0.01498 0.01586 0.01644 0.01771 0.01886 0.02080 0.02094 0.02103 0.02113 0.02119 0.02124 0.03635 0.05057 0.06938 0.07380 0.07505 0.11581 0.14785 0.15637 0.15931 0.15988 0.16001 0.16020 0.16034 0.16355 0.17131 0.17898 0.19652 0.21949 0.22457 0.22604 0.23270 0.24452 0.24737 0.24979 0.25329 0.25629 0.27619 0.29756 0.31823 0.32694 0.33201 0.33557 0.34058 0.34374 0.34603 0.34782 0.34816 0.35026 0.36403 0.36973 0.37482 0.39087 0.39756 0.41122 0.42238 0.43296 0.44399 0.45269 0.45672 0.45862 0.47060 0.47448 0.61431 0.64730 0.76131 0.95785 1.49571 RFO step: Lambda=-5.88333989D-07. 1 2 3 0.00146818 0.00000256 0.00000000 0.00000281 0.00000198 0.00000198 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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.71678 1.89621 2.69859 2.02257 2.48135 2.69987 2.62723 2.63922 2.70511 2.46706 2.64218 1.98433 2.70028 2.65375 2.67048 2.66363 2.82872 2.78621 2.68178 2.06538 2.67378 2.06189 2.09353 2.10809 2.07819 2.66776 2.06748 2.06928 1.84892 1.76926 2.03086 2.06152 2.19038 2.00474 2.09042 2.16141 2.23755 1.86927 2.02768 2.14081 2.11449 2.05744 2.14367 2.08208 2.04719 2.05178 2.18279 2.05260 2.01205 2.21275 2.08145 2.08817 2.11348 2.08441 2.06949 2.12928 1.92724 1.94112 1.93372 1.82539 1.88893 1.94396 2.09127 2.08803 2.10386 2.11247 2.07760 2.09309 2.04309 2.06391 2.13990 -1.31330 1.79883 2.87375 -0.50425 2.93053 -0.18942 -0.17914 2.98409 -2.99373 0.09347 0.11544 -3.08055 3.07050 -0.07206 0.17619 -2.96637 -3.12472 0.12431 -0.24186 3.00717 3.05873 2.25874 -1.17434 0.02973 -3.11093 -3.13315 0.00938 3.10008 -0.05617 -0.01882 3.10811 -3.13205 0.00530 0.00856 -3.13728 0.09134 3.11158 -2.99133 0.02891 -1.61008 2.65465 0.48250 1.47244 -0.54601 -2.71815 0.46037 -2.38644 -2.56230 0.87407 0.01034 -3.13797 -3.11638 0.01850 -0.01703 3.13197 3.12896 -0.00522 0.00757 -3.14150 -3.12725 0.00686 0.00008 0.00001 0.00013 -0.00001 -0.00038 -0.00007 -0.00002 -0.00001 0.00011 0.00014 0.00019 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00006 -0.00009 -0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00013 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00006 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00010 -0.00008 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00010 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 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 0.00044 0.00013 0.00020 -0.00033 -0.00002 -0.00017 -0.00028 0.00007 0.00036 0.00025 0.00033 -0.00006 -0.00007 0.00007 0.00006 0.00026 -0.00009 -0.00026 -0.00019 0.00004 -0.00010 -0.00001 0.00001 0.00013 0.00004 0.00017 0.00000 0.00001 0.00000 -0.00044 -0.00040 0.00010 0.00009 0.00008 -0.00034 -0.00017 -0.00084 -0.00024 0.00014 -0.00024 0.00011 0.00005 0.00000 -0.00005 0.00015 -0.00032 0.00019 -0.00022 -0.00008 0.00034 -0.00004 -0.00031 0.00036 -0.00008 -0.00002 0.00009 0.00024 0.00005 0.00020 -0.00021 -0.00014 -0.00017 -0.00006 0.00012 -0.00007 0.00011 0.00002 -0.00013 -0.00045 0.00008 0.00056 0.00275 -0.00267 0.00142 -0.00041 -0.00412 -0.00477 0.00177 0.00111 0.00368 0.00420 -0.00230 -0.00178 -0.00142 -0.00169 0.00052 0.00025 0.00098 0.00060 -0.00100 -0.00137 0.00027 0.00041 0.00118 -0.00080 -0.00054 -0.00016 0.00010 0.00059 0.00121 -0.00010 0.00052 0.00016 0.00023 -0.00012 -0.00004 0.00179 0.00218 0.00124 0.00163 -0.00098 -0.00090 -0.00086 -0.00043 -0.00034 -0.00031 -0.00025 -0.00094 -0.00062 -0.00131 0.00011 0.00012 -0.00051 -0.00050 0.00013 0.00009 0.00006 0.00002 -0.00013 -0.00009 -0.00014 -0.00010 0.00008 0.00001 0.00030 -0.00052 -0.00045 0.00001 0.00003 -0.00007 0.00028 0.00001 0.00063 0.00012 -0.00003 0.00009 0.00000 -0.00010 0.00014 -0.00010 0.00001 -0.00002 0.00001 0.00001 -0.00007 -0.00032 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00013 0.00006 -0.00006 -0.00002 -0.00050 0.00002 -0.00006 -0.00037 -0.00021 0.00003 0.00006 -0.00008 -0.00006 -0.00001 0.00006 0.00003 -0.00002 -0.00003 -0.00014 -0.00013 0.00016 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00010 -0.00017 0.00019 -0.00005 0.00009 0.00003 0.00004 -0.00007 -0.00004 0.00005 -0.00001 -0.00011 0.00027 -0.00012 0.00130 0.00059 0.00022 -0.00214 -0.00080 -0.00096 -0.00003 -0.00019 0.00076 0.00036 -0.00002 -0.00042 -0.00122 -0.00155 0.00124 0.00091 0.00137 0.00235 -0.00128 -0.00030 0.00043 -0.00113 -0.00091 -0.00055 -0.00024 -0.00039 -0.00008 0.00020 -0.00004 0.00003 -0.00021 0.00037 0.00036 0.00004 0.00003 0.00061 -0.00051 0.00104 -0.00009 0.00181 0.00159 0.00167 0.00138 0.00116 0.00124 -0.00096 -0.00112 0.00014 -0.00002 0.00007 -0.00003 0.00031 0.00021 0.00006 0.00002 0.00006 0.00003 -0.00011 -0.00008 -0.00001 0.00002 0.00052 0.00014 0.00050 -0.00085 -0.00046 -0.00016 -0.00025 0.00001 0.00064 0.00026 0.00097 0.00006 -0.00010 0.00016 0.00006 0.00015 0.00005 -0.00036 -0.00019 0.00003 -0.00009 -0.00001 -0.00006 -0.00019 0.00004 0.00015 0.00000 0.00001 0.00008 -0.00031 -0.00032 0.00005 0.00008 -0.00042 -0.00032 -0.00022 -0.00120 -0.00046 0.00017 -0.00018 0.00003 0.00000 -0.00001 0.00001 0.00019 -0.00034 0.00016 -0.00036 -0.00021 0.00050 -0.00002 -0.00032 0.00035 -0.00006 -0.00002 0.00008 0.00030 -0.00005 0.00003 -0.00001 -0.00019 -0.00008 -0.00003 0.00017 -0.00014 0.00007 0.00007 -0.00014 -0.00055 0.00035 0.00044 0.00406 -0.00208 0.00164 -0.00255 -0.00491 -0.00573 0.00174 0.00092 0.00444 0.00457 -0.00232 -0.00220 -0.00265 -0.00324 0.00176 0.00116 0.00235 0.00295 -0.00227 -0.00167 0.00070 -0.00072 0.00027 -0.00135 -0.00078 -0.00055 0.00002 0.00079 0.00117 -0.00007 0.00031 0.00052 0.00059 -0.00008 -0.00001 0.00240 0.00166 0.00229 0.00155 0.00082 0.00069 0.00081 0.00096 0.00082 0.00094 -0.00121 -0.00206 -0.00047 -0.00133 0.00018 0.00009 -0.00020 -0.00029 0.00019 0.00012 0.00012 0.00005 -0.00024 -0.00017 -0.00015 -0.00008 2.71730 1.89635 2.69909 2.02171 2.48089 2.69971 2.62698 2.63922 2.70576 2.46732 2.64315 1.98439 2.70018 2.65391 2.67054 2.66379 2.82877 2.78585 2.68160 2.06541 2.67369 2.06188 2.09347 2.10790 2.07823 2.66791 2.06748 2.06929 1.84901 1.76895 2.03054 2.06157 2.19046 2.00432 2.09011 2.16118 2.23635 1.86882 2.02784 2.14063 2.11452 2.05743 2.14366 2.08209 2.04738 2.05144 2.18295 2.05224 2.01184 2.21325 2.08142 2.08785 2.11382 2.08434 2.06947 2.12936 1.92754 1.94107 1.93376 1.82538 1.88874 1.94387 2.09125 2.08820 2.10372 2.11254 2.07767 2.09295 2.04254 2.06426 2.14034 -1.30925 1.79675 2.87540 -0.50680 2.92562 -0.19515 -0.17741 2.98501 -2.98929 0.09803 0.11312 -3.08275 3.06785 -0.07530 0.17794 -2.96521 -3.12237 0.12726 -0.24413 3.00550 3.05943 2.25802 -1.17407 0.02838 -3.11171 -3.13370 0.00940 3.10087 -0.05501 -0.01889 3.10842 -3.13153 0.00589 0.00848 -3.13729 0.09374 3.11324 -2.98905 0.03045 -1.60926 2.65533 0.48331 1.47340 -0.54519 -2.71721 0.45916 -2.38850 -2.56278 0.87275 0.01051 -3.13788 -3.11658 0.01821 -0.01685 3.13209 3.12908 -0.00517 0.00733 3.14151 -3.12740 0.00678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000051 0.006596 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016898e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 4 25 5 26 17 8 10 9 11 7 17 27 9 12 13 11 14 17 15 18 16 19 20 21 22 16 23 24 1.4377 1.0034 1.428 1.0703 1.3131 1.4287 1.3903 1.3966 1.4315 1.3055 1.3982 1.0501 1.4289 1.4043 1.4132 1.4095 1.4969 1.4744 1.4191 1.093 1.4149 1.0911 1.1078 1.1156 1.0997 1.4117 1.0941 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 5 1 1 8 2 2 9 7 6 4 4 9 5 5 8 4 4 11 5 5 10 8 8 15 9 9 16 10 10 10 20 20 21 12 12 16 13 13 15 3 3 6 1 2 4 4 4 5 5 5 6 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 16 16 16 17 17 17 25 26 8 10 10 9 11 11 17 27 9 12 12 8 13 13 11 14 14 10 17 17 15 18 18 16 19 19 20 21 22 21 22 22 16 23 23 15 24 24 6 11 11 105.9355 101.3713 116.3595 118.1166 125.4997 114.863 119.7725 123.8396 128.2022 107.1016 116.1774 122.6595 121.1512 117.8824 122.8233 119.2942 117.2956 117.5583 125.0645 117.6056 115.2818 126.7814 119.2582 119.6432 121.0932 119.4277 118.5729 121.999 110.4229 111.2182 110.7942 104.5874 108.2279 111.3804 119.8212 119.6354 120.5423 121.0356 119.0377 119.9254 117.0605 118.2535 122.607 -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 = -0.0001|-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 = -0.0001|-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 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 25 25 26 26 1 1 10 10 1 1 8 8 2 2 11 11 2 2 9 9 17 7 7 4 4 12 12 4 4 9 9 5 5 8 8 4 4 14 14 4 4 4 11 11 11 5 5 10 10 8 8 18 18 9 9 19 19 12 12 23 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 17 17 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 8 10 9 11 9 12 9 12 11 14 11 14 8 13 8 13 10 17 10 17 27 3 11 5 13 5 13 15 18 15 18 16 19 16 19 5 17 5 17 20 21 22 20 21 22 3 6 3 6 16 23 16 23 15 24 15 24 13 24 13 -75.2466 103.0656 164.654 -28.8916 167.9072 -10.8529 -10.2642 170.9757 -171.5281 5.3552 6.6142 -176.5025 175.9268 -4.1286 10.0947 -169.9607 -179.0333 7.1222 -13.8573 172.2982 175.2526 129.4164 -67.2847 1.7035 -178.2431 -179.5162 0.5372 177.6212 -3.2185 -1.0785 178.0817 -179.4532 0.3034 0.4906 -179.7527 5.2333 178.2802 -171.3907 1.6562 -92.251 152.1 27.6455 84.3648 -31.2841 -155.7386 26.3773 -136.7328 -146.8091 50.0807 0.5922 -179.7924 -178.5554 1.0599 -0.9759 179.4488 179.2761 -0.2991 0.4335 180.005 -179.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1319999999999 AuxInfo=1/0/N:14,15,16,12,13,10,8,9,11,17,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:27OOO1NNN2N2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1;s2;;s6;s4;s5s8;s4;s5s10;s8;s9;s10;s12;s13s15;s3s6s11;s12;s13;s14;s14;s14;s15;s16;s1;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366114 0.000000 5.531791 3.004374 0.000000 1.406784 4.146643 4.646639 0.000000 4.188744 1.410937 3.221893 2.867962 0.000000 5.637603 3.605240 2.317828 4.540786 3.253125 0.000000 5.753270 4.759600 3.166157 4.826228 4.201497 1.236274 0.000000 2.373009 3.620452 5.017769 1.452025 2.493080 5.128803 5.689264 0.000000 3.638325 2.353242 4.413850 2.475001 1.457051 4.615275 5.435144 1.414118 0.000000 2.372266 3.591744 3.322300 1.444211 2.473280 3.307242 3.607080 2.453878 2.816457 0.000000 3.592284 2.365195 2.396806 2.423107 1.450773 2.483551 3.216552 2.795194 2.424999 1.359679 0.000000 2.778219 4.764351 6.364642 2.473271 3.773078 6.519109 7.041960 1.401712 2.441643 3.733355 4.193775 0.000000 4.779789 2.758103 5.398566 3.758199 2.469290 5.710605 6.638124 2.435832 1.402333 4.213240 3.708037 2.815818 0.000000 2.746984 4.829760 3.617461 2.495286 3.852673 3.563407 3.415416 3.782505 4.294784 1.485105 2.505533 4.906866 5.685890 0.000000 4.157236 4.961869 7.069562 3.746886 4.251853 7.320445 7.992699 2.416469 2.800289 4.862222 5.031381 1.396766 2.427260 6.150971 0.000000 4.979408 4.136888 6.657012 4.244600 3.745980 6.976803 7.819265 2.794616 2.419630 5.052833 4.837606 2.427029 1.396551 6.475119 1.399377 0.000000 4.844853 2.740959 1.205402 3.813146 2.486593 1.458791 2.366743 4.287401 3.762148 2.493137 1.497029 5.682630 4.887732 2.959352 6.468646 6.136792 0.000000 2.469469 5.726895 7.010919 2.689661 4.648831 7.104805 7.473075 2.161681 3.428899 4.083562 4.826078 1.092103 3.907783 5.008446 2.170391 3.421436 6.305053 0.000000 5.739657 2.442528 5.375387 4.630735 2.672879 5.734523 6.782590 3.423332 2.158420 4.839095 4.054940 3.909646 1.093908 6.300116 3.425046 2.174511 4.978063 5.001540 0.000000 3.421913 4.960328 3.215725 3.292851 4.248881 3.743340 3.664049 4.410047 4.778488 2.157009 2.845389 5.537807 6.114535 1.100448 6.714679 6.957802 2.929336 5.683077 6.645207 0.000000 3.594529 5.192792 3.765986 3.187031 4.211562 3.105934 2.622322 4.486177 4.876633 2.149367 2.865475 5.658896 6.273510 1.106681 6.887847 7.147302 2.976851 5.774484 6.806552 1.773573 0.000000 2.277099 5.713857 4.688131 2.579650 4.638390 4.610390 4.344123 3.977775 4.800235 2.165929 3.422835 4.858531 6.163681 1.105265 6.201020 6.752306 4.052221 4.715672 6.909474 1.780617 1.763805 0.000000 4.811150 6.023777 8.132053 4.624341 5.340841 8.390194 9.027340 3.404007 3.890182 5.833357 6.094058 2.154849 3.412601 7.048023 1.089940 2.160673 7.542121 2.496276 4.324299 7.619857 7.805880 6.982389 0.000000 6.041306 4.790048 7.487281 5.334609 4.619406 7.853371 8.754146 3.884855 3.406569 6.114686 5.808743 3.412711 2.154698 7.546493 2.160759 1.090245 7.032125 4.320458 2.501175 7.997728 8.210450 7.838755 2.487105 0.000000 1.013164 5.361149 5.475785 1.995016 4.371222 5.988494 6.208390 2.589288 3.747679 2.700922 3.791832 2.892713 4.787882 3.057421 4.149011 4.943176 4.988636 2.647607 5.728973 3.428776 4.068914 2.664701 4.770373 5.964989 0.000000 5.336230 1.012009 2.650061 4.287847 2.009577 3.902479 5.023072 3.830330 2.732862 3.628271 2.508427 4.946507 3.173112 4.734132 5.189170 4.445001 2.747159 5.859356 2.951017 4.657477 5.231186 5.612858 6.225988 5.100243 5.154977 0.000000 6.580925 5.427538 4.047793 5.619135 4.898284 1.913842 1.041434 6.447278 6.149976 4.510722 4.093729 7.771203 7.285632 4.343356 8.682994 8.471729 3.277253 8.203756 7.368748 4.660777 3.448930 5.192196 9.707844 9.371471 7.114551 5.804409 0.000000 0.8447271 0.3622347 0.2775573 -14.08518 -14.07342 -10.03310 -9.97190 -9.96480 -9.96048 -9.95766 -9.91929 -9.91548 -9.91521 -9.91465 -9.90427 -1.03658 -1.03015 -1.01861 -0.98738 -0.86224 -0.79869 -0.79373 -0.74082 -0.71287 -0.69321 -0.66888 -0.64196 -0.59735 -0.57665 -0.54980 -0.53119 -0.52674 -0.51477 -0.49601 -0.46180 -0.43449 -0.42851 -0.42664 -0.41289 -0.40631 -0.40139 -0.39474 -0.38546 -0.37849 -0.36897 -0.35866 -0.35220 -0.34230 -0.33386 -0.32633 -0.29436 -0.28433 -0.27783 -0.26756 -0.25149 -0.24237 -0.22866 -0.19327 -0.17009 -0.12098 -0.07995 -0.05733 -0.05131 -0.04174 0.01609 0.03694 0.04240 0.06531 0.07054 0.08693 0.10396 0.10677 0.11783 0.12778 0.13173 0.14729 0.15482 0.15816 0.16090 0.17577 0.19116 0.20180 0.21167 0.22419 0.23283 0.24540 0.25010 0.25815 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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|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|V|V|V|V|V|V -18.82215 -18.80698 -18.78580 -14.09717 -14.08911 -14.08518 -14.07342 -10.03310 -9.97190 -9.96480 -9.96048 -9.95766 -9.91929 -9.91548 -9.91521 -9.91465 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0.000000 5.830555 2.399227 4.837909 4.583850 2.700653 6.105890 7.174001 3.434864 2.159268 4.908686 4.120608 3.937876 1.091106 6.398627 3.458505 2.197410 4.967130 5.030310 0.000000 3.138181 5.426006 4.485462 3.013579 4.277014 3.770149 3.350669 4.349273 4.853580 2.150665 3.070391 5.438960 6.248090 1.107850 6.712830 7.043341 3.485091 5.488654 6.833720 0.000000 3.810232 5.181820 4.083587 3.367083 4.183182 2.542945 1.897433 4.620874 4.942987 2.166534 2.776358 5.806031 6.333883 1.115554 7.030138 7.243284 2.845954 5.943123 6.823755 1.759066 0.000000 2.366197 5.862049 5.390442 2.595121 4.570017 4.202670 3.704304 3.998443 4.828888 2.149168 3.438756 4.868154 6.205231 1.099729 6.239504 6.793766 4.165584 4.704981 6.944488 1.788553 1.829850 0.000000 4.898436 6.109387 8.088212 4.657810 5.326521 8.560765 9.152936 3.426255 3.931269 5.910482 6.199462 2.178624 3.452087 7.118194 1.094061 2.181667 7.610595 2.524670 4.367030 7.594484 7.960050 7.018549 0.000000 6.146723 4.820441 7.174028 5.328852 4.630005 8.147737 9.045333 3.902560 3.429511 6.200857 5.905861 3.442217 2.169116 7.647785 2.175860 1.095015 7.066781 4.355421 2.524798 8.114077 8.298929 7.886621 2.513980 0.000000 1.003432 5.808404 6.249633 1.966184 4.412890 6.110102 6.106165 2.729738 3.949405 2.928914 4.098469 3.000913 5.024828 3.262086 4.319476 5.159822 5.379465 2.659033 5.972730 3.314817 4.370054 3.004044 4.915539 6.194117 0.000000 5.893538 1.070296 1.484952 4.505130 1.946155 3.364299 4.566326 4.359918 3.198032 3.804798 2.425654 5.626418 3.776739 4.897701 5.967833 5.185717 2.177700 6.521550 3.424319 5.154140 4.884180 5.840400 7.050206 5.849714 6.112341 0.000000 6.344414 5.798263 4.147221 5.625632 5.383270 1.900854 1.050062 6.580218 6.458861 4.330875 4.120062 7.846672 7.669075 3.792440 8.871735 8.785899 3.249275 8.158491 7.851509 4.290079 2.702671 4.401222 9.861863 9.730878 6.981905 5.260692 0.000000 0.8184593 0.3651616 0.2622307 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6846 LenP2D= 23077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -830.175587144662 -830.194825519049 -0.019238374387 -829.707743816235 0.487081702814 -830.258704945259 -0.550961129024 -830.443221049922 -0.184516104663 -830.470568575963 -0.027347526041 -830.482741430766 -0.012172854804 -830.485589093767 -0.002847663000 -830.485874929904 -0.000285836137 -830.485981777474 -0.000106847570 -830.486004015108 -0.000022237634 -830.486007426095 -0.000003410987 -830.485981561689 0.000025864406 -830.485981173283 0.000000388406 -830.485981880639 -0.000000707356 -830.485981979295 -0.000000098656 -830.485982039572 -0.000000060277 -830.485982041839 -0.000000002267 -830.485982042081 -0.000000000242 -830.485982042076 0.000000000004 -830.485982042100 -0.000000000024 -830.485982042 21 8.275614774937e+02 -4.353373425985e+03 1.489080342948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27464600e-01 7.64731216e-01 -3.46737897e-01 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 8 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 -0.014517051 0.034399182 -0.009513415 0.014253907 -0.037539370 -0.016244118 0.026811278 -0.024452615 -0.068004781 0.010290336 -0.029977235 -0.005919328 -0.016243758 0.034457502 0.000885474 -0.032864301 -0.043551609 -0.018775501 0.026776477 0.058233605 0.010083646 0.009439426 0.002935924 0.009124591 0.006146469 -0.001489208 0.009237074 -0.010959635 0.003497747 0.007321851 0.000440196 -0.012910501 0.009364370 0.000366903 0.009819813 -0.000667496 0.006001681 -0.008357789 -0.001513818 0.012913954 0.017001810 0.003158880 -0.011560504 0.001619544 -0.000859889 -0.008646815 -0.007033852 -0.001737646 -0.015467921 0.022948009 0.063256524 0.000681115 0.000741820 0.000224624 0.000698439 0.001212556 0.000231437 0.001161872 -0.001448960 -0.002101649 0.002020482 -0.003067912 -0.000158849 -0.002318088 -0.005018764 -0.000611444 -0.003220476 0.001076766 0.000223047 -0.002083171 -0.002406981 -0.000028839 0.000665121 -0.001976795 0.003176362 -0.002144193 0.002161839 0.002990891 0.001358257 -0.010874528 0.006858003 0.068004781 0.017936488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.522761672210 -830.522768850162 -0.000007177952 -830.521771814181 0.000997035980 -830.522692337113 -0.000920522932 -830.522784153403 -0.000091816290 -830.522807089696 -0.000022936293 -830.522807340828 -0.000000251132 -830.522807356528 -0.000000015700 -830.522807359534 -0.000000003006 -830.522807359811 -0.000000000278 -830.522807359862 -0.000000000051 -830.522807359847 0.000000000015 -830.522807360 12 8.268585069874e+02 -4.336640323496e+03 1.481007243166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V -18.857672 -18.790827 -18.751534 -14.130466 -14.100908 -14.064260 -14.050762 -10.012622 -10.007295 -9.983072 -9.981029 -9.977392 -9.928590 -9.921081 -9.918306 -9.915828 -9.911179 -1.052904 -1.008511 -0.961871 -0.922844 -0.891751 -0.817503 -0.801785 -0.744633 -0.717883 -0.700248 -0.675598 -0.646318 -0.611832 -0.590242 -0.549698 -0.545104 -0.522425 -0.504127 -0.487225 -0.469121 -0.458532 -0.428640 -0.426956 -0.414220 -0.407572 -0.406086 -0.401621 -0.395787 -0.383286 -0.363965 -0.351108 -0.342509 -0.336927 -0.326495 -0.325551 -0.314079 -0.303722 -0.297045 -0.258996 -0.248359 -0.230304 -0.226164 -0.194435 -0.150893 -0.124306 -0.088987 -0.050932 -0.044980 -0.039441 0.006761 0.011510 0.028658 0.072886 0.083273 0.097859 0.098743 0.116448 0.124809 0.125672 0.140039 0.142904 0.151902 0.156616 0.169889 0.185648 0.193499 0.200337 0.205812 0.223390 0.233699 0.235856 0.247647 0.251391 0.258481 0.261705 0.272719 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13254 0.85917 0.96782 0.94092 1.34354 0.91525 1.11535 0.47345 0.27008 0.34307 1.13253 0.85918 0.96167 0.95571 1.19833 0.84773 1.32199 0.35220 0.24938 0.50956 1.13249 0.85924 0.95997 0.90829 1.25549 1.04314 1.08251 0.46396 0.28284 0.36347 1.15923 0.83097 0.82915 0.73864 0.99003 0.82173 1.21539 0.08641 0.09919 0.42000 1.15918 0.83102 0.82407 0.74010 0.97135 0.85544 1.20920 0.12243 0.09113 0.39464 1.15986 0.83026 0.90470 0.73109 0.90415 1.02070 0.94392 0.16200 0.10672 0.27255 1.16006 0.83020 0.90805 0.90355 0.86878 0.96922 0.98203 0.24154 0.22609 0.25861 1.17429 0.81401 0.76260 0.29179 0.88416 0.85587 0.86576 -0.07568 -0.03653 0.20787 1.17431 0.81399 0.76799 0.29239 0.84008 0.93300 0.83173 -0.03660 -0.05301 0.18836 1.17444 0.81402 0.77227 0.31281 0.82380 0.94487 0.77212 -0.06055 -0.03216 0.18084 1.17427 0.81413 0.75289 0.36540 0.85598 0.86125 0.88818 -0.05882 -0.00952 0.22903 1.17433 0.81412 0.74755 0.54784 0.89423 0.95015 0.78774 0.03188 0.18621 0.24872 1.17432 0.81412 0.74840 0.55639 0.90012 0.94319 0.79082 0.01560 0.17795 0.24674 1.17412 0.81424 0.72090 0.75065 0.93563 0.89078 0.93238 0.17801 0.17325 0.22464 1.17438 0.81420 0.75176 0.53360 0.93074 0.90239 0.77908 0.12900 -0.02754 0.24756 1.17442 0.81414 0.75653 0.53545 0.92414 0.92572 0.74999 0.05694 0.03534 0.23511 1.17443 0.81403 0.77750 0.33154 0.88427 0.84668 0.78335 0.10272 0.09970 0.12155 0.51159 0.21904 0.50822 0.19994 0.50161 0.24510 0.48525 0.20305 0.50510 0.23626 0.51474 0.25080 0.51484 0.25063 0.47554 0.15643 0.43085 0.19346 0.50280 0.22516 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 27 O 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 -0.361209 -0.388275 -0.351395 -0.190734 -0.198571 -0.035931 -0.348131 0.255861 0.247768 0.297530 0.127223 -0.382772 -0.367648 -0.794602 -0.235152 -0.207785 0.064232 0.269367 0.291833 0.253291 0.311703 0.258649 0.234460 0.234532 0.368033 0.375688 0.272037 0.00000 -1.38723336e+00 2.01826908e+00 -4.58554835e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5260 5.1299 -0.1166 6.2259 -95.2383 -97.0556 -98.3793 7.2547 8.3265 -5.4901 1.6528 -0.1646 -1.4882 7.2547 8.3265 -5.4901 -44.3061 31.8614 10.1868 -28.5908 26.4424 38.1291 20.5058 17.4945 -14.8884 3.8027 -3265.5022 -1428.5013 -206.4219 48.9212 81.7497 -33.3073 -123.9139 -26.8183 -83.1791 -832.5227 -615.8662 -269.4535 -21.0791 7.2089 -11.6368 0 -830.5228074 9.019E-9 1.028E-4 1.2287843,-0.1223433,-1.106441,5.3936605,6.1905479,-4.0817242 C01 [X(C10H10N4O3)] -1.3872334 2.0182691 -0.0458555 @ 0.000000857 0.000069384 -0.000046206 0.000019619 -0.000167890 0.000013794 -0.000030609 0.000311696 0.000217078 0.000001465 -0.000131007 0.000129812 -0.000096395 0.000085951 -0.000152657 0.000146863 -0.000147345 0.000144857 -0.000028669 0.000210524 -0.000051298 0.000126280 0.000033320 -0.000073519 -0.000020928 -0.000020321 0.000059731 -0.000096138 -0.000047163 0.000000623 0.000236861 0.000143232 0.000072117 -0.000085654 -0.000011740 0.000015437 0.000003747 -0.000015402 -0.000011228 0.000136877 -0.000009621 -0.000031204 0.000021899 0.000053293 -0.000005602 0.000017698 -0.000026305 -0.000005356 -0.000242170 -0.000377302 -0.000325891 0.000012130 0.000010015 -0.000003519 0.000009212 0.000005340 0.000001623 0.000001774 0.000011578 0.000054400 -0.000109387 0.000044143 -0.000059938 0.000005038 0.000001551 0.000004559 -0.000007927 -0.000015610 -0.000002816 -0.000010635 0.000004492 0.000003100 -0.000036501 -0.000000710 -0.000006023 -0.000003866 0.000032030 0.000021212 0.000028562 -0.000046135 0.000036916 224.1319999999999 AuxInfo=1/0/N:14,15,16,12,13,10,8,9,11,17,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:27OOO1NNN2N2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1;s2;;s6;s4;s5s8;s4;s5s10;s8;s9;s10;s12;s13s15;s3s6s11;s12;s13;s14;s14;s14;s15;s16;s1;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000208897 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:14,15,16,12,13,10,8,9,11,17,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:27OOO1NNN2N2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1;s2;;s6;s4;s5s8;s4;s5s10;s8;s9;s10;s12;s13s15;s3s6s11;s12;s13;s14;s14;s14;s15;s16;s1;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14286.inp" -scrdir="/scratch/" chk=000208897-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 000208897 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 16 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 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 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 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| 0.000447 0.000114 0.037324 0.007814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.599388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.2517670624 190 448 190 61 61 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 27 27 27 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 0 224.1319999999999 AuxInfo=1/0/N:14,15,16,12,13,10,8,9,11,17,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:27OOO1NNN2N2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1;s2;;s6;s4;s5s8;s4;s5s10;s8;s9;s10;s12;s13s15;s3s6s11;s12;s13;s14;s14;s14;s15;s16;s1;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563450 0.000000 5.999391 2.465267 0.000000 1.437659 4.139313 4.735792 0.000000 4.136238 1.428033 2.767720 2.713021 0.000000 5.578687 3.944593 2.312899 4.543366 3.652922 0.000000 5.547187 5.118497 3.435054 4.797803 4.592639 1.305513 0.000000 2.435577 3.693575 5.024361 1.428710 2.420524 5.266646 5.792152 0.000000 3.716233 2.380528 4.160158 2.425755 1.396614 4.872941 5.687494 1.428926 0.000000 2.425610 3.741351 3.666207 1.390267 2.430204 3.223554 3.448169 2.506178 2.878442 0.000000 3.699386 2.473572 2.393931 2.391011 1.431484 2.520023 3.257527 2.871081 2.495255 1.409535 0.000000 2.836465 4.847204 6.400045 2.485701 3.717946 6.626280 7.097272 1.404303 2.467786 3.779579 4.272087 0.000000 4.877354 2.766591 5.033724 3.726646 2.467217 6.020285 6.951400 2.452531 1.413157 4.290699 3.790103 2.847008 0.000000 2.763619 5.046755 4.342901 2.469648 3.845145 3.300660 2.934075 3.831153 4.370824 1.496893 2.579103 4.941290 5.782916 0.000000 4.248171 5.041169 6.994557 3.766441 4.232578 7.510154 8.146464 2.435994 2.837217 4.940629 5.134723 1.419139 2.460599 6.226875 0.000000 5.076423 4.180981 6.407099 4.234146 3.741522 7.243636 8.074734 2.807555 2.442081 5.133506 4.933271 2.449384 1.414905 6.566897 1.411717 0.000000 4.995704 2.776434 1.313073 3.797599 2.454736 1.398182 2.432489 4.336773 3.774580 2.578636 1.474399 5.736819 4.902340 3.152818 6.531730 6.175679 0.000000 2.498548 5.813078 7.148923 2.728285 4.583958 7.133163 7.426837 2.164457 3.453099 4.107868 4.889722 1.092955 3.939623 5.008325 2.193293 3.446804 6.359067 0.000000 5.830555 2.399227 4.837909 4.583850 2.700654 6.105891 7.174001 3.434863 2.159269 4.908686 4.120608 3.937875 1.091106 6.398627 3.458504 2.197410 4.967130 5.030310 0.000000 3.138182 5.426006 4.485462 3.013579 4.277014 3.770149 3.350669 4.349274 4.853580 2.150666 3.070391 5.438960 6.248090 1.107850 6.712830 7.043341 3.485091 5.488654 6.833720 0.000000 3.810232 5.181820 4.083587 3.367083 4.183181 2.542945 1.897432 4.620874 4.942987 2.166535 2.776358 5.806031 6.333883 1.115555 7.030138 7.243284 2.845954 5.943123 6.823755 1.759067 0.000000 2.366197 5.862049 5.390441 2.595120 4.570017 4.202670 3.704304 3.998443 4.828888 2.149168 3.438756 4.868154 6.205231 1.099729 6.239503 6.793766 4.165583 4.704981 6.944488 1.788553 1.829850 0.000000 4.898436 6.109387 8.088212 4.657811 5.326521 8.560765 9.152936 3.426255 3.931268 5.910481 6.199462 2.178625 3.452088 7.118194 1.094061 2.181667 7.610595 2.524670 4.367030 7.594484 7.960051 7.018549 0.000000 6.146723 4.820441 7.174028 5.328853 4.630006 8.147737 9.045333 3.902560 3.429510 6.200857 5.905861 3.442217 2.169116 7.647785 2.175859 1.095015 7.066781 4.355421 2.524797 8.114077 8.298929 7.886621 2.513980 0.000000 1.003432 5.808405 6.249633 1.966185 4.412890 6.110102 6.106165 2.729738 3.949405 2.928914 4.098469 3.000913 5.024828 3.262086 4.319477 5.159822 5.379465 2.659033 5.972730 3.314818 4.370054 3.004044 4.915539 6.194117 0.000000 5.893538 1.070296 1.484952 4.505130 1.946155 3.364299 4.566326 4.359919 3.198033 3.804799 2.425655 5.626418 3.776739 4.897701 5.967833 5.185718 2.177700 6.521551 3.424320 5.154140 4.884180 5.840400 7.050207 5.849714 6.112341 0.000000 6.344415 5.798263 4.147221 5.625632 5.383270 1.900854 1.050062 6.580219 6.458861 4.330876 4.120062 7.846672 7.669075 3.792441 8.871734 8.785899 3.249275 8.158492 7.851509 4.290079 2.702671 4.401222 9.861864 9.730878 6.981905 5.260692 0.000000 C10H10N4O3 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 0 224.1319999999999 AuxInfo=1/0/N:14,15,16,12,13,10,8,9,11,17,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:27OOO1NNN2N2C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1;s2;;s6;s4;s5s8;s4;s5s10;s8;s9;s10;s12;s13s15;s3s6s11;s12;s13;s14;s14;s14;s15;s16;s1;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8184594 0.3651615 0.2622307 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= 7503 NPrTT= 39168 LenC2= 6846 LenP2D= 23077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -830.140614207302 -830.055940814054 0.084673393248 -829.859794603229 0.196146210825 -829.810590172722 0.049204430507 -830.493366375469 -0.682776202747 -830.418332697691 0.075033677778 -830.464457981122 -0.046125283432 -830.515595582559 -0.051137601436 -830.515828186970 -0.000232604411 -830.522677625278 -0.006849438308 -830.522790844992 -0.000113219714 -830.522809559669 -0.000018714677 -830.522817811616 -0.000008251947 -830.522819840951 -0.000002029335 -830.522781122989 0.000038717962 -830.522780625107 0.000000497882 -830.522780835424 -0.000000210317 -830.522778797674 0.000002037751 -830.522781344507 -0.000002546834 -830.522781427038 -0.000000082531 -830.522781428445 -0.000000001407 -830.522781428546 -0.000000000101 -830.522781428563 -0.000000000017 -830.522781428587 -0.000000000024 -830.522781429 24 8.268585440375e+02 -4.336640231061e+03 1.481007138533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121566. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 1.39D+04 1.14D+02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 8.88D+03 1.80D+01. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 3.76D+01 5.80D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 3.00D-02 1.48D-02. 69 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 7.53D-06 2.08D-04. 16 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 6.44D-10 2.09D-06. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 6.84D-14 2.41D-08. 1 vectors produced by pass 7 Test12= 9.37D-15 1.19D-09 XBig12= 2.76D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.624 6.385 176.727 13.151 2.260 78.137 1870.415 -8.889 460.899 176.480 38.581 165.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1657.200S 2017-11-12T22:34:09.000+01:00 -18.85768 -18.79082 -18.75153 -14.13046 -14.10091 -14.06426 -14.05076 -10.01263 -10.00729 -9.98307 -9.98103 -9.97740 -9.92859 -9.92109 -9.91831 -9.91583 -9.91118 -1.05291 -1.00851 -0.96187 -0.92284 -0.89175 -0.81750 -0.80179 -0.74463 -0.71789 -0.70025 -0.67560 -0.64632 -0.61183 -0.59024 -0.54970 -0.54510 -0.52243 -0.50413 -0.48723 -0.46912 -0.45853 -0.42864 -0.42696 -0.41422 -0.40757 -0.40609 -0.40162 -0.39579 -0.38329 -0.36396 -0.35111 -0.34251 -0.33693 -0.32650 -0.32555 -0.31408 -0.30372 -0.29705 -0.25900 -0.24836 -0.23030 -0.22616 -0.19444 -0.15089 -0.12431 -0.08899 -0.05094 -0.04498 -0.03945 0.00676 0.01151 0.02865 0.07288 0.08326 0.09786 0.09874 0.11644 0.12481 0.12567 0.14003 0.14289 0.15190 0.15662 0.16989 0.18565 0.19349 0.20032 0.20578 0.22337 0.23369 0.23586 0.24761 0.25138 0.25849 0.26168 0.27273 0.28817 0.28920 0.29847 0.30327 0.30748 0.32186 0.33947 0.34748 0.35275 0.35491 0.35966 0.36937 0.37198 0.38271 0.39363 0.39628 0.41606 0.41902 0.42588 0.43008 0.44219 0.45076 0.46320 0.48330 0.50270 0.51047 0.52525 0.53057 0.54793 0.55560 0.57069 0.57498 0.58152 0.58734 0.60901 0.61141 0.61488 0.62184 0.64199 0.67528 0.69288 0.70674 0.73384 0.75907 0.77676 0.77742 0.80048 0.80414 0.82998 0.84300 0.86615 0.89095 0.90374 0.92001 0.93421 0.95370 0.97353 0.97676 0.99688 1.00810 1.03316 1.05761 1.06978 1.08087 1.09150 1.13332 1.14262 1.15322 1.20868 1.22750 1.25283 1.29957 1.30436 1.33395 1.40959 1.46296 1.52674 1.55150 1.67014 1.76812 22.25085 22.33652 22.53051 22.54742 22.57301 22.61826 22.63587 22.65257 22.66871 22.75527 31.33500 31.43748 31.47608 31.50060 41.40270 41.50373 41.55550 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 27 O 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 -0.361200 -0.388257 -0.351415 -0.190726 -0.198568 -0.035917 -0.348109 0.255890 0.247763 0.297451 0.127223 -0.382785 -0.367735 -0.794490 -0.235085 -0.207813 0.064212 0.269396 0.291900 0.253262 0.311668 0.258622 0.234434 0.234549 0.368015 0.375678 0.272038 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 17 O O O N N N N C C C C C C C C C C 0.006814 -0.012579 -0.351415 -0.190726 -0.198568 -0.035917 -0.076071 0.255890 0.247763 0.297451 0.127223 -0.113389 -0.075835 0.029062 -0.000651 0.026735 0.064212 0.00000 -1.31450868e+00 2.05422984e+00 -2.30222619e-01 3.55624366e+02 6.38467760e+00 1.76727180e+02 1.31508858e+01 2.26001377e+00 7.81365716e+01 -9.7035 -6.9962 -0.0006 -0.0004 0.0005 2.4493 31.8265 71.5179 75.8816 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 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|A|A|A 31.8059 71.4972 75.8772 87.3863 116.5449 156.3420 199.6577 206.6624 212.1123 222.1794 264.0735 283.0853 290.8186 312.5882 352.6332 380.1424 390.1493 422.4694 446.4131 458.1549 472.5495 523.5872 538.8388 554.6581 584.0840 624.9901 643.6223 669.2714 698.7689 751.8660 775.8639 796.8938 834.7260 860.1901 915.4941 927.6183 948.7365 973.8741 1008.8423 1030.6561 1033.7929 1046.9177 1054.9974 1106.4478 1163.7908 1174.7806 1221.4824 1262.9788 1275.2141 1293.9892 1304.3344 1319.2220 1331.4943 1384.3343 1404.5004 1420.0206 1443.3781 1449.3094 1466.3966 1480.5947 1484.9772 1532.5101 1585.8972 1601.7350 1605.2593 2310.5923 2815.1452 3008.1573 3115.2568 3144.8190 3163.2377 3181.1924 3185.8175 3201.5200 3364.0452 7.0308 3.9817 4.9275 4.5711 6.4158 3.6221 4.6696 4.2711 1.9001 1.1761 4.4734 6.6562 5.7735 5.8658 7.6634 3.8064 4.0865 6.7758 5.9225 3.9400 6.5078 5.8188 4.2128 6.2950 5.7452 6.5758 5.7786 6.8740 4.7157 1.2160 2.9497 3.0236 2.6754 1.3380 1.1292 1.3508 7.6838 1.3072 7.4857 2.1871 1.4979 3.2478 2.0505 1.9548 1.4508 1.5621 3.4592 4.6334 1.8528 1.8302 3.4983 1.6534 3.9139 2.9048 5.5845 1.1819 1.8236 2.3671 2.3898 1.2109 2.0191 2.7744 3.9096 7.4086 2.0923 1.0836 1.0683 1.0740 1.0933 1.0867 1.0920 1.0968 1.0748 1.0946 1.0687 0.0042 0.0120 0.0167 0.0206 0.0513 0.0522 0.1097 0.1075 0.0504 0.0342 0.1838 0.3143 0.2877 0.3377 0.5615 0.3241 0.3665 0.7125 0.6954 0.4873 0.8562 0.9399 0.7207 1.1410 1.1548 1.5134 1.4104 1.8141 1.3566 0.4050 1.0462 1.1313 1.0983 0.5833 0.5576 0.6848 4.0749 0.7305 4.4888 1.3688 0.9432 2.0973 1.3446 1.4100 1.1577 1.2702 3.0409 4.3545 1.7752 1.8055 3.5065 1.6954 4.0882 3.2798 6.4905 1.4042 2.2384 2.9294 3.0277 1.5640 2.6234 3.8391 5.7934 11.1987 3.1766 3.4084 4.9880 5.7261 6.2513 6.3320 6.4379 6.5397 6.4271 6.6102 7.1259 0.5333 11.8541 2.3024 9.1031 4.0634 16.6655 5.4315 13.4467 37.9231 50.0720 4.9836 4.7533 2.8633 8.4542 3.9117 12.3156 19.5132 1.6380 5.0653 6.5457 5.5004 3.1535 1.6114 6.3754 9.0520 9.6418 1.9313 7.6422 0.4736 107.8802 31.7119 22.4886 5.3833 0.7014 138.4393 16.9946 13.6237 0.6462 23.7989 10.4197 7.7697 8.5531 15.0216 14.3673 12.9570 9.1007 10.7826 9.0614 101.2395 447.5570 58.3913 207.3422 382.0551 41.1779 54.2318 33.2155 354.5103 1.7648 52.4578 76.0233 73.0695 72.2353 160.6172 11.8041 16.4741 49.7175 25.7063 2.4506 3.3654 6.2677 19.8811 8.9172 7.9317 0.6285 1.8787 8 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 0.00 0.01 0.12 0.03 0.00 0.28 -0.08 -0.01 -0.05 0.00 0.01 0.18 0.01 -0.01 0.23 0.12 -0.01 -0.18 0.10 0.00 -0.25 -0.01 0.00 0.04 0.00 0.00 0.06 -0.01 0.01 0.10 0.01 0.01 0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.07 -0.02 0.01 0.03 -0.05 -0.01 -0.25 -0.04 -0.01 -0.22 0.00 0.01 -0.04 -0.05 -0.01 -0.12 -0.01 0.00 -0.05 -0.14 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